----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:49:39.875 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 258 : : # atomic orbitals 254 : : # shells 146 : : # electrons 250 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -137.4673373 -0.137467E+03 0.564E-05 2.25 0.0 T 2 -137.4673373 0.764544E-11 0.898E-05 2.25 113.6 T 3 -137.4673373 -0.381704E-10 0.265E-05 2.25 385.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0665254 -29.0216 ... ... ... ... 119 2.0000 -0.4149497 -11.2914 120 2.0000 -0.4120800 -11.2133 121 2.0000 -0.4115862 -11.1998 122 2.0000 -0.3937160 -10.7136 123 2.0000 -0.3898125 -10.6073 124 2.0000 -0.3796247 -10.3301 125 2.0000 -0.3695196 -10.0551 (HOMO) 126 -0.2870025 -7.8097 (LUMO) 127 -0.2738700 -7.4524 128 -0.2576977 -7.0123 129 -0.2529790 -6.8839 130 -0.2525364 -6.8719 ... ... ... 254 1.5194432 41.3462 ------------------------------------------------------------- HL-Gap 0.0825171 Eh 2.2454 eV Fermi-level -0.3282611 Eh -8.9324 eV SCC (total) 0 d, 0 h, 0 min, 0.126 sec SCC setup ... 0 min, 0.003 sec ( 2.739%) Dispersion ... 0 min, 0.003 sec ( 2.257%) classical contributions ... 0 min, 0.000 sec ( 0.267%) integral evaluation ... 0 min, 0.013 sec ( 10.486%) iterations ... 0 min, 0.045 sec ( 35.979%) molecular gradient ... 0 min, 0.059 sec ( 47.102%) printout ... 0 min, 0.001 sec ( 1.138%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.732171887047 Eh :: :: total w/o Gsasa/hb -135.688757024960 Eh :: :: gradient norm 0.074126534996 Eh/a0 :: :: HOMO-LUMO gap 2.245404511471 eV :: ::.................................................:: :: SCC energy -137.467337345873 Eh :: :: -> isotropic ES 0.136036796084 Eh :: :: -> anisotropic ES 0.002213737652 Eh :: :: -> anisotropic XC 0.084685523923 Eh :: :: -> dispersion -0.132068317910 Eh :: :: -> Gsolv -0.093017341604 Eh :: :: -> Gelec -0.049602479517 Eh :: :: -> Gsasa -0.047938741958 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.729284072485 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000001717087 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 288 : : ANC micro-cycles 20 : : degrees of freedom 282 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9463212544939790E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010021 0.010079 0.010093 0.010158 0.010217 0.010355 0.010438 0.010699 0.010775 0.010799 0.010880 Highest eigenvalues 1.888952 1.889018 1.948328 1.948387 1.948697 2.002889 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -137.4673373 -0.137467E+03 0.197E-05 2.25 0.0 T 2 -137.4673373 -0.139266E-11 0.280E-05 2.25 364.9 T 3 -137.4673373 -0.505906E-11 0.113E-05 2.25 900.7 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.059 sec * total energy : -135.7321719 Eh change -0.7787548E-11 Eh gradient norm : 0.0741265 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3485412 α lambda -0.1555443E-01 maximum displ.: 0.1135065 α in ANC's #66, #169, #55, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -137.5534589 -0.137553E+03 0.151E-01 2.37 0.0 T 2 -137.5524017 0.105724E-02 0.255E-01 2.32 1.0 T 3 -137.5539215 -0.151981E-02 0.682E-02 2.34 1.0 T 4 -137.5536360 0.285504E-03 0.730E-02 2.36 1.0 T 5 -137.5539304 -0.294378E-03 0.176E-02 2.35 1.0 T 6 -137.5539348 -0.441047E-05 0.988E-03 2.34 1.0 T 7 -137.5539354 -0.572126E-06 0.572E-03 2.34 1.8 T 8 -137.5539356 -0.270601E-06 0.398E-03 2.35 2.6 T 9 -137.5539361 -0.432180E-06 0.278E-03 2.35 3.7 T 10 -137.5539361 -0.586507E-07 0.271E-03 2.35 3.8 T 11 -137.5539364 -0.246635E-06 0.109E-03 2.35 9.4 T 12 -137.5539364 -0.279847E-07 0.764E-04 2.35 13.4 T 13 -137.5539364 -0.311945E-08 0.322E-04 2.35 31.7 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.059 sec * total energy : -135.7427814 Eh change -0.1060954E-01 Eh gradient norm : 0.0251871 Eh/α predicted -0.8723237E-02 ( -17.78%) displ. norm : 0.3562247 α lambda -0.4682750E-02 maximum displ.: 0.1174849 α in ANC's #66, #55, #22, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -137.5978269 -0.137598E+03 0.110E-01 2.43 0.0 T 2 -137.5975603 0.266643E-03 0.159E-01 2.39 1.0 T 3 -137.5979656 -0.405275E-03 0.504E-02 2.41 1.0 T 4 -137.5979146 0.509848E-04 0.470E-02 2.42 1.0 T 5 -137.5979672 -0.525873E-04 0.187E-02 2.41 1.0 T 6 -137.5979750 -0.783081E-05 0.747E-03 2.41 1.4 T 7 -137.5979754 -0.362657E-06 0.501E-03 2.41 2.0 T 8 -137.5979756 -0.208934E-06 0.251E-03 2.41 4.1 T 9 -137.5979757 -0.174996E-06 0.174E-03 2.41 5.9 T 10 -137.5979758 -0.511419E-07 0.187E-03 2.41 5.5 T 11 -137.5979759 -0.899680E-07 0.575E-04 2.41 17.7 T 12 -137.5979759 -0.107140E-07 0.421E-04 2.41 24.2 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.059 sec * total energy : -135.7455916 Eh change -0.2810138E-02 Eh gradient norm : 0.0078474 Eh/α predicted -0.2639808E-02 ( -6.06%) displ. norm : 0.2571504 α lambda -0.9153844E-03 maximum displ.: 0.1021797 α in ANC's #22, #19, #41, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -137.6027664 -0.137603E+03 0.461E-02 2.44 0.0 T 2 -137.6027541 0.123073E-04 0.383E-02 2.44 1.0 T 3 -137.6027579 -0.378597E-05 0.387E-02 2.44 1.0 T 4 -137.6027709 -0.129581E-04 0.197E-02 2.44 1.0 T 5 -137.6027767 -0.580140E-05 0.817E-03 2.44 1.2 T 6 -137.6027772 -0.487351E-06 0.149E-03 2.44 6.8 T 7 -137.6027772 -0.624141E-08 0.159E-03 2.44 6.4 T 8 -137.6027772 -0.345623E-07 0.871E-04 2.44 11.7 T 9 -137.6027772 -0.187529E-07 0.683E-04 2.44 15.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.059 sec * total energy : -135.7462675 Eh change -0.6759662E-03 Eh gradient norm : 0.0058083 Eh/α predicted -0.4879664E-03 ( -27.81%) displ. norm : 0.3652216 α lambda -0.7630684E-03 maximum displ.: 0.1387751 α in ANC's #22, #19, #12, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -137.6012024 -0.137601E+03 0.631E-02 2.46 0.0 T 2 -137.6012060 -0.356496E-05 0.429E-02 2.47 1.0 T 3 -137.6011988 0.712880E-05 0.503E-02 2.46 1.0 T 4 -137.6012104 -0.115564E-04 0.108E-02 2.46 1.0 T 5 -137.6012116 -0.119378E-05 0.622E-03 2.46 1.6 T 6 -137.6012119 -0.266876E-06 0.157E-03 2.46 6.5 T 7 -137.6012119 -0.226035E-07 0.147E-03 2.46 7.0 T 8 -137.6012119 -0.181292E-07 0.102E-03 2.46 10.0 T 9 -137.6012119 -0.206510E-07 0.598E-04 2.46 17.1 T 10 -137.6012119 -0.860499E-08 0.542E-04 2.46 18.8 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.059 sec * total energy : -135.7467899 Eh change -0.5223190E-03 Eh gradient norm : 0.0042872 Eh/α predicted -0.4324291E-03 ( -17.21%) displ. norm : 0.3604505 α lambda -0.4871860E-03 maximum displ.: 0.1360089 α in ANC's #12, #19, #22, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -137.5984099 -0.137598E+03 0.775E-02 2.46 0.0 T 2 -137.5984010 0.891308E-05 0.861E-02 2.47 1.0 T 3 -137.5984206 -0.196449E-04 0.429E-02 2.47 1.0 T 4 -137.5984212 -0.636392E-06 0.241E-02 2.47 1.0 T 5 -137.5984237 -0.251503E-05 0.903E-03 2.47 1.1 T 6 -137.5984243 -0.585308E-06 0.171E-03 2.47 6.0 T 7 -137.5984244 -0.190585E-07 0.133E-03 2.47 7.7 T 8 -137.5984244 -0.966162E-08 0.693E-04 2.47 14.7 T 9 -137.5984244 -0.654452E-08 0.518E-04 2.47 19.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.059 sec * total energy : -135.7470949 Eh change -0.3050759E-03 Eh gradient norm : 0.0056531 Eh/α predicted -0.2752485E-03 ( -9.78%) displ. norm : 0.3507531 α lambda -0.4134197E-03 maximum displ.: 0.1388608 α in ANC's #12, #9, #10, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -137.5969582 -0.137597E+03 0.646E-02 2.48 0.0 T 2 -137.5969613 -0.309062E-05 0.447E-02 2.49 1.0 T 3 -137.5969542 0.711800E-05 0.567E-02 2.48 1.0 T 4 -137.5969645 -0.103114E-04 0.104E-02 2.48 1.0 T 5 -137.5969658 -0.129997E-05 0.704E-03 2.49 1.5 T 6 -137.5969660 -0.245478E-06 0.166E-03 2.49 6.1 T 7 -137.5969661 -0.248916E-07 0.132E-03 2.49 7.8 T 8 -137.5969661 -0.108386E-07 0.732E-04 2.49 13.9 T 9 -137.5969661 -0.950504E-08 0.479E-04 2.49 21.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.059 sec * total energy : -135.7473647 Eh change -0.2697787E-03 Eh gradient norm : 0.0047727 Eh/α predicted -0.2321462E-03 ( -13.95%) displ. norm : 0.2676943 α lambda -0.2824901E-03 maximum displ.: 0.1135056 α in ANC's #12, #9, #10, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -137.5986699 -0.137599E+03 0.484E-02 2.48 0.0 T 2 -137.5986680 0.187337E-05 0.410E-02 2.48 1.0 T 3 -137.5986695 -0.152124E-05 0.358E-02 2.48 1.0 T 4 -137.5986725 -0.300341E-05 0.144E-02 2.48 1.0 T 5 -137.5986736 -0.113661E-05 0.422E-03 2.48 2.4 T 6 -137.5986738 -0.146921E-06 0.119E-03 2.48 8.6 T 7 -137.5986738 -0.107063E-07 0.103E-03 2.48 9.9 T 8 -137.5986738 -0.106168E-07 0.652E-04 2.48 15.7 T 9 -137.5986738 -0.885674E-08 0.490E-04 2.48 20.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.059 sec * total energy : -135.7475788 Eh change -0.2141141E-03 Eh gradient norm : 0.0031726 Eh/α predicted -0.1513662E-03 ( -29.31%) displ. norm : 0.3103751 α lambda -0.2503368E-03 maximum displ.: 0.1311851 α in ANC's #12, #9, #10, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -137.6009776 -0.137601E+03 0.519E-02 2.48 0.0 T 2 -137.6009759 0.172282E-05 0.440E-02 2.49 1.0 T 3 -137.6009774 -0.153301E-05 0.367E-02 2.48 1.0 T 4 -137.6009800 -0.260701E-05 0.133E-02 2.48 1.0 T 5 -137.6009809 -0.828563E-06 0.388E-03 2.49 2.6 T 6 -137.6009810 -0.114475E-06 0.108E-03 2.48 9.5 T 7 -137.6009810 -0.990687E-08 0.799E-04 2.48 12.8 T 8 -137.6009810 -0.710131E-08 0.627E-04 2.48 16.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.059 sec * total energy : -135.7477668 Eh change -0.1879814E-03 Eh gradient norm : 0.0026067 Eh/α predicted -0.1372263E-03 ( -27.00%) displ. norm : 0.3462101 α lambda -0.2013845E-03 maximum displ.: 0.1446382 α in ANC's #12, #9, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -137.6018786 -0.137602E+03 0.554E-02 2.49 0.0 T 2 -137.6018752 0.345134E-05 0.496E-02 2.49 1.0 T 3 -137.6018783 -0.309307E-05 0.392E-02 2.49 1.0 T 4 -137.6018807 -0.246525E-05 0.165E-02 2.49 1.0 T 5 -137.6018821 -0.136645E-05 0.354E-03 2.49 2.9 T 6 -137.6018822 -0.102324E-06 0.917E-04 2.49 11.1 T 7 -137.6018822 -0.566538E-08 0.671E-04 2.49 15.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.059 sec * total energy : -135.7479241 Eh change -0.1573308E-03 Eh gradient norm : 0.0030831 Eh/α predicted -0.1127692E-03 ( -28.32%) displ. norm : 0.3717290 α lambda -0.1855811E-03 maximum displ.: 0.1462767 α in ANC's #12, #2, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -137.6021613 -0.137602E+03 0.564E-02 2.49 0.0 T 2 -137.6021565 0.482640E-05 0.519E-02 2.50 1.0 T 3 -137.6021609 -0.441191E-05 0.397E-02 2.50 1.0 T 4 -137.6021632 -0.232474E-05 0.176E-02 2.49 1.0 T 5 -137.6021652 -0.192369E-05 0.246E-03 2.50 4.2 T 6 -137.6021652 -0.794443E-07 0.788E-04 2.50 12.9 T 7 -137.6021652 -0.227956E-08 0.680E-04 2.50 15.0 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.059 sec * total energy : -135.7480651 Eh change -0.1409726E-03 Eh gradient norm : 0.0029492 Eh/α predicted -0.1056263E-03 ( -25.07%) displ. norm : 0.3225857 α lambda -0.1299147E-03 maximum displ.: 0.1347575 α in ANC's #2, #9, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -137.6021104 -0.137602E+03 0.462E-02 2.50 0.0 T 2 -137.6021054 0.503419E-05 0.437E-02 2.50 1.0 T 3 -137.6021104 -0.502066E-05 0.329E-02 2.50 1.0 T 4 -137.6021115 -0.106985E-05 0.156E-02 2.50 1.0 T 5 -137.6021139 -0.241758E-05 0.202E-03 2.50 5.1 T 6 -137.6021140 -0.733762E-07 0.735E-04 2.50 13.9 T 7 -137.6021140 -0.865015E-09 0.692E-04 2.50 14.7 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.059 sec * total energy : -135.7481586 Eh change -0.9351711E-04 Eh gradient norm : 0.0021356 Eh/α predicted -0.7171939E-04 ( -23.31%) displ. norm : 0.2147123 α lambda -0.7250249E-04 maximum displ.: 0.0988766 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -137.6023495 -0.137602E+03 0.273E-02 2.50 0.0 T 2 -137.6023476 0.190947E-05 0.238E-02 2.50 1.0 T 3 -137.6023488 -0.119879E-05 0.212E-02 2.50 1.0 T 4 -137.6023498 -0.982360E-06 0.959E-03 2.50 1.1 T 5 -137.6023510 -0.124688E-05 0.140E-03 2.50 7.3 T 6 -137.6023510 -0.431662E-07 0.558E-04 2.50 18.3 T 7 -137.6023511 -0.228064E-08 0.525E-04 2.50 19.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.059 sec * total energy : -135.7482130 Eh change -0.5442348E-04 Eh gradient norm : 0.0015305 Eh/α predicted -0.3792290E-04 ( -30.32%) displ. norm : 0.2705567 α lambda -0.6063064E-04 maximum displ.: 0.1319795 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -137.6024088 -0.137602E+03 0.317E-02 2.50 0.0 T 2 -137.6024069 0.185186E-05 0.246E-02 2.50 1.0 T 3 -137.6024061 0.880231E-06 0.250E-02 2.50 1.0 T 4 -137.6024096 -0.352174E-05 0.125E-02 2.50 1.0 T 5 -137.6024106 -0.102503E-05 0.158E-03 2.50 6.4 T 6 -137.6024107 -0.583562E-07 0.636E-04 2.50 16.0 T 7 -137.6024107 0.926406E-09 0.680E-04 2.50 15.0 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.059 sec * total energy : -135.7482750 Eh change -0.6196088E-04 Eh gradient norm : 0.0020373 Eh/α predicted -0.3130208E-04 ( -49.48%) displ. norm : 0.1299245 α lambda -0.4646557E-04 maximum displ.: 0.0635092 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -137.6024519 -0.137602E+03 0.164E-02 2.50 0.0 T 2 -137.6024516 0.253189E-06 0.136E-02 2.50 1.0 T 3 -137.6024517 -0.428491E-07 0.121E-02 2.50 1.0 T 4 -137.6024521 -0.416712E-06 0.302E-03 2.50 3.4 T 5 -137.6024522 -0.749726E-07 0.893E-04 2.50 11.4 T 6 -137.6024522 -0.705364E-08 0.358E-04 2.50 28.5 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.059 sec * total energy : -135.7483162 Eh change -0.4118619E-04 Eh gradient norm : 0.0019723 Eh/α predicted -0.2362828E-04 ( -42.63%) displ. norm : 0.4458473 α lambda -0.1042584E-03 maximum displ.: 0.2120517 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -137.6019577 -0.137602E+03 0.613E-02 2.50 0.0 T 2 -137.6019528 0.485608E-05 0.531E-02 2.50 1.0 T 3 -137.6019548 -0.199858E-05 0.452E-02 2.50 1.0 T 4 -137.6019606 -0.574768E-05 0.133E-02 2.50 1.0 T 5 -137.6019617 -0.109460E-05 0.352E-03 2.50 2.9 T 6 -137.6019618 -0.114932E-06 0.109E-03 2.50 9.4 T 7 -137.6019618 -0.727056E-08 0.992E-04 2.50 10.3 T 8 -137.6019618 -0.493273E-08 0.377E-04 2.50 27.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.059 sec * total energy : -135.7484124 Eh change -0.9622671E-04 Eh gradient norm : 0.0021108 Eh/α predicted -0.5673896E-04 ( -41.04%) displ. norm : 0.1498766 α lambda -0.3699245E-04 maximum displ.: 0.0809148 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -137.6023018 -0.137602E+03 0.202E-02 2.50 0.0 T 2 -137.6023012 0.578699E-06 0.187E-02 2.51 1.0 T 3 -137.6023017 -0.537290E-06 0.139E-02 2.50 1.0 T 4 -137.6023021 -0.407410E-06 0.450E-03 2.50 2.3 T 5 -137.6023022 -0.100280E-06 0.168E-03 2.50 6.1 T 6 -137.6023023 -0.207746E-07 0.323E-04 2.50 31.6 T 7 -137.6023023 -0.762725E-09 0.348E-04 2.50 29.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.059 sec * total energy : -135.7484456 Eh change -0.3318477E-04 Eh gradient norm : 0.0015916 Eh/α predicted -0.1891191E-04 ( -43.01%) displ. norm : 0.3919932 α lambda -0.7738687E-04 maximum displ.: 0.2133333 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -137.6033203 -0.137603E+03 0.552E-02 2.51 0.0 T 2 -137.6033155 0.480396E-05 0.521E-02 2.51 1.0 T 3 -137.6033201 -0.460533E-05 0.371E-02 2.51 1.0 T 4 -137.6033228 -0.272973E-05 0.131E-02 2.51 1.0 T 5 -137.6033236 -0.724585E-06 0.419E-03 2.51 2.4 T 6 -137.6033237 -0.136659E-06 0.780E-04 2.51 13.1 T 7 -137.6033237 -0.138269E-08 0.834E-04 2.51 12.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.059 sec * total energy : -135.7485301 Eh change -0.8453644E-04 Eh gradient norm : 0.0015255 Eh/α predicted -0.4133962E-04 ( -51.10%) displ. norm : 0.3686689 α lambda -0.5081432E-04 maximum displ.: 0.2037375 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -137.6027064 -0.137603E+03 0.502E-02 2.52 0.0 T 2 -137.6027035 0.292419E-05 0.434E-02 2.52 1.0 T 3 -137.6027047 -0.115390E-05 0.375E-02 2.52 1.0 T 4 -137.6027082 -0.357920E-05 0.121E-02 2.52 1.0 T 5 -137.6027089 -0.677711E-06 0.400E-03 2.52 2.6 T 6 -137.6027090 -0.123103E-06 0.764E-04 2.52 13.4 T 7 -137.6027090 -0.222082E-08 0.748E-04 2.52 13.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.059 sec * total energy : -135.7485896 Eh change -0.5947809E-04 Eh gradient norm : 0.0020646 Eh/α predicted -0.2694499E-04 ( -54.70%) displ. norm : 0.2435416 α lambda -0.5323639E-04 maximum displ.: 0.1349487 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -137.6032424 -0.137603E+03 0.330E-02 2.53 0.0 T 2 -137.6032419 0.506660E-06 0.251E-02 2.53 1.0 T 3 -137.6032408 0.101462E-05 0.268E-02 2.53 1.0 T 4 -137.6032429 -0.205039E-05 0.532E-03 2.53 1.9 T 5 -137.6032431 -0.159233E-06 0.172E-03 2.53 5.9 T 6 -137.6032431 -0.249729E-07 0.466E-04 2.53 21.9 T 7 -137.6032431 -0.858535E-09 0.508E-04 2.53 20.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.059 sec * total energy : -135.7486345 Eh change -0.4491931E-04 Eh gradient norm : 0.0018656 Eh/α predicted -0.2820118E-04 ( -37.22%) displ. norm : 0.4919368 α lambda -0.7313373E-04 maximum displ.: 0.2732264 α in ANC's #1, #2, #4, ... * RMSD in coord.: 0.4608299 α energy gain -0.1646265E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9351077914701050E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010034 0.010104 0.010120 0.010199 0.010297 0.010409 0.010460 0.010766 0.010909 0.010935 0.011057 Highest eigenvalues 1.967426 1.974251 2.022525 2.026325 2.029259 2.062373 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -137.6032762 -0.137603E+03 0.656E-02 2.54 0.0 T 2 -137.6032760 0.158103E-06 0.456E-02 2.54 1.0 T 3 -137.6032695 0.650689E-05 0.569E-02 2.54 1.0 T 4 -137.6032782 -0.862151E-05 0.677E-03 2.54 1.5 T 5 -137.6032788 -0.641461E-06 0.355E-03 2.54 2.9 T 6 -137.6032789 -0.943667E-07 0.852E-04 2.54 12.0 T 7 -137.6032789 -0.507725E-09 0.839E-04 2.54 12.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.059 sec * total energy : -135.7487124 Eh change -0.7786932E-04 Eh gradient norm : 0.0014581 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0491369 α lambda -0.2149161E-05 maximum displ.: 0.0207654 α in ANC's #19, #2, #23, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -137.6034283 -0.137603E+03 0.842E-03 2.54 0.0 T 2 -137.6034278 0.551145E-06 0.965E-03 2.54 1.1 T 3 -137.6034286 -0.833099E-06 0.536E-03 2.54 1.9 T 4 -137.6034284 0.167903E-06 0.390E-03 2.54 2.6 T 5 -137.6034287 -0.235572E-06 0.160E-03 2.54 6.4 T 6 -137.6034287 -0.174761E-07 0.301E-04 2.54 33.9 T 7 -137.6034287 0.159787E-09 0.264E-04 2.54 38.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.059 sec * total energy : -135.7487342 Eh change -0.2175350E-04 Eh gradient norm : 0.0007140 Eh/α predicted -0.8973228E-05 ( -58.75%) displ. norm : 0.1435964 α lambda -0.3400341E-04 maximum displ.: 0.0580555 α in ANC's #2, #19, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -137.6030769 -0.137603E+03 0.220E-02 2.53 0.0 T 2 -137.6030712 0.569197E-05 0.277E-02 2.53 1.0 T 3 -137.6030794 -0.823088E-05 0.130E-02 2.53 1.0 T 4 -137.6030769 0.257504E-05 0.107E-02 2.53 1.0 T 5 -137.6030797 -0.281760E-05 0.371E-03 2.53 2.7 T 6 -137.6030798 -0.898479E-07 0.734E-04 2.53 13.9 T 7 -137.6030798 -0.557685E-08 0.507E-04 2.53 20.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.060 sec * total energy : -135.7487657 Eh change -0.3156480E-04 Eh gradient norm : 0.0010943 Eh/α predicted -0.1715939E-04 ( -45.64%) displ. norm : 0.1444701 α lambda 0.1124574E-04 maximum displ.: 0.0584738 α in ANC's #2, #19, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -137.6025387 -0.137603E+03 0.221E-02 2.53 0.0 T 2 -137.6025332 0.546878E-05 0.274E-02 2.53 1.0 T 3 -137.6025411 -0.788893E-05 0.132E-02 2.53 1.0 T 4 -137.6025386 0.250266E-05 0.106E-02 2.53 1.0 T 5 -137.6025414 -0.278355E-05 0.371E-03 2.53 2.8 T 6 -137.6025415 -0.905129E-07 0.751E-04 2.53 13.6 T 7 -137.6025415 -0.513637E-08 0.541E-04 2.53 18.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.059 sec * total energy : -135.7487571 Eh change 0.8656857E-05 Eh gradient norm : 0.0024535 Eh/α predicted 0.5674618E-05 ( -34.45%) displ. norm : 0.0377749 α lambda -0.2580125E-04 maximum displ.: 0.0186522 α in ANC's #19, #42, #23, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -137.6028638 -0.137603E+03 0.928E-03 2.53 0.0 T 2 -137.6028630 0.786153E-06 0.130E-02 2.53 1.0 T 3 -137.6028643 -0.130760E-05 0.466E-03 2.53 2.2 T 4 -137.6028642 0.913619E-07 0.376E-03 2.53 2.7 T 5 -137.6028643 -0.113022E-06 0.151E-03 2.53 6.7 T 6 -137.6028644 -0.211100E-07 0.301E-04 2.53 33.9 T 7 -137.6028644 -0.389491E-09 0.190E-04 2.53 53.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.059 sec * total energy : -135.7487763 Eh change -0.1927234E-04 Eh gradient norm : 0.0014796 Eh/α predicted -0.1293950E-04 ( -32.86%) displ. norm : 0.0811368 α lambda -0.2749521E-04 maximum displ.: 0.0370221 α in ANC's #19, #42, #23, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -137.6035098 -0.137604E+03 0.160E-02 2.53 0.0 T 2 -137.6035065 0.333036E-05 0.204E-02 2.53 1.0 T 3 -137.6035116 -0.515337E-05 0.931E-03 2.53 1.1 T 4 -137.6035108 0.861322E-06 0.753E-03 2.53 1.4 T 5 -137.6035117 -0.956383E-06 0.347E-03 2.53 2.9 T 6 -137.6035118 -0.854164E-07 0.598E-04 2.53 17.1 T 7 -137.6035118 -0.529013E-09 0.476E-04 2.53 21.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.059 sec * total energy : -135.7487953 Eh change -0.1894171E-04 Eh gradient norm : 0.0009277 Eh/α predicted -0.1378857E-04 ( -27.21%) displ. norm : 0.0962953 α lambda -0.1413142E-04 maximum displ.: 0.0500296 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -137.6033641 -0.137603E+03 0.145E-02 2.53 0.0 T 2 -137.6033640 0.985615E-07 0.116E-02 2.53 1.0 T 3 -137.6033641 -0.928822E-07 0.940E-03 2.53 1.1 T 4 -137.6033644 -0.240358E-06 0.271E-03 2.53 3.8 T 5 -137.6033644 -0.542217E-07 0.112E-03 2.53 9.1 T 6 -137.6033644 -0.615270E-08 0.254E-04 2.53 40.2 T 7 -137.6033644 -0.369965E-09 0.243E-04 2.53 42.0 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.059 sec * total energy : -135.7488126 Eh change -0.1731890E-04 Eh gradient norm : 0.0009008 Eh/α predicted -0.7095557E-05 ( -59.03%) displ. norm : 0.2676827 α lambda -0.3309916E-04 maximum displ.: 0.1365061 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -137.6026784 -0.137603E+03 0.362E-02 2.53 0.0 T 2 -137.6026779 0.493637E-06 0.242E-02 2.53 1.0 T 3 -137.6026717 0.624290E-05 0.371E-02 2.53 1.0 T 4 -137.6026787 -0.699210E-05 0.609E-03 2.53 1.7 T 5 -137.6026790 -0.371317E-06 0.134E-03 2.53 7.6 T 6 -137.6026791 -0.151706E-07 0.525E-04 2.53 19.5 T 7 -137.6026791 -0.129208E-08 0.508E-04 2.53 20.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.059 sec * total energy : -135.7488506 Eh change -0.3799594E-04 Eh gradient norm : 0.0007692 Eh/α predicted -0.1707861E-04 ( -55.05%) displ. norm : 0.3012622 α lambda -0.2548970E-04 maximum displ.: 0.1599224 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -137.6024306 -0.137602E+03 0.394E-02 2.53 0.0 T 2 -137.6024305 0.831721E-07 0.246E-02 2.53 1.0 T 3 -137.6024252 0.527354E-05 0.335E-02 2.53 1.0 T 4 -137.6024310 -0.579938E-05 0.271E-03 2.53 3.8 T 5 -137.6024311 -0.698089E-07 0.110E-03 2.53 9.3 T 6 -137.6024311 -0.756438E-08 0.628E-04 2.53 16.2 T 7 -137.6024311 -0.328524E-08 0.537E-04 2.53 19.0 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.060 sec * total energy : -135.7488796 Eh change -0.2899541E-04 Eh gradient norm : 0.0009423 Eh/α predicted -0.1326231E-04 ( -54.26%) displ. norm : 0.2193387 α lambda -0.1662504E-04 maximum displ.: 0.1228954 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -137.6028854 -0.137603E+03 0.270E-02 2.54 0.0 T 2 -137.6028850 0.477818E-06 0.178E-02 2.54 1.0 T 3 -137.6028797 0.526574E-05 0.262E-02 2.54 1.0 T 4 -137.6028856 -0.592240E-05 0.551E-03 2.54 1.9 T 5 -137.6028859 -0.295853E-06 0.136E-03 2.54 7.5 T 6 -137.6028859 -0.116476E-07 0.516E-04 2.54 19.8 T 7 -137.6028859 -0.284567E-08 0.399E-04 2.54 25.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.059 sec * total energy : -135.7489002 Eh change -0.2057791E-04 Eh gradient norm : 0.0006592 Eh/α predicted -0.8490627E-05 ( -58.74%) displ. norm : 0.2072523 α lambda -0.1625915E-04 maximum displ.: 0.1204084 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -137.6031547 -0.137603E+03 0.246E-02 2.54 0.0 T 2 -137.6031540 0.692449E-06 0.173E-02 2.54 1.0 T 3 -137.6031504 0.362440E-05 0.239E-02 2.54 1.0 T 4 -137.6031548 -0.440778E-05 0.627E-03 2.54 1.6 T 5 -137.6031553 -0.501145E-06 0.178E-03 2.54 5.7 T 6 -137.6031553 -0.195573E-07 0.540E-04 2.54 18.9 T 7 -137.6031553 -0.286141E-08 0.434E-04 2.54 23.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.059 sec * total energy : -135.7489209 Eh change -0.2068886E-04 Eh gradient norm : 0.0004734 Eh/α predicted -0.8285710E-05 ( -59.95%) displ. norm : 0.2198738 α lambda -0.1735581E-04 maximum displ.: 0.1308369 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -137.6033873 -0.137603E+03 0.249E-02 2.54 0.0 T 2 -137.6033864 0.854237E-06 0.188E-02 2.54 1.0 T 3 -137.6033847 0.171260E-05 0.226E-02 2.54 1.0 T 4 -137.6033875 -0.278653E-05 0.669E-03 2.54 1.5 T 5 -137.6033880 -0.515660E-06 0.212E-03 2.54 4.8 T 6 -137.6033880 -0.285778E-07 0.618E-04 2.54 16.5 T 7 -137.6033880 -0.204187E-08 0.529E-04 2.54 19.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.059 sec * total energy : -135.7489425 Eh change -0.2163672E-04 Eh gradient norm : 0.0005886 Eh/α predicted -0.8864605E-05 ( -59.03%) displ. norm : 0.2330175 α lambda -0.1684363E-04 maximum displ.: 0.1400633 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -137.6033385 -0.137603E+03 0.258E-02 2.54 0.0 T 2 -137.6033381 0.392911E-06 0.192E-02 2.54 1.0 T 3 -137.6033369 0.120125E-05 0.228E-02 2.54 1.0 T 4 -137.6033389 -0.196399E-05 0.449E-03 2.54 2.3 T 5 -137.6033390 -0.168168E-06 0.175E-03 2.54 5.8 T 6 -137.6033390 -0.211944E-07 0.557E-04 2.54 18.3 T 7 -137.6033390 -0.228292E-08 0.473E-04 2.54 21.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.060 sec * total energy : -135.7489636 Eh change -0.2114895E-04 Eh gradient norm : 0.0006819 Eh/α predicted -0.8625809E-05 ( -59.21%) displ. norm : 0.2442273 α lambda -0.1683649E-04 maximum displ.: 0.1474503 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -137.6033173 -0.137603E+03 0.260E-02 2.54 0.0 T 2 -137.6033170 0.353745E-06 0.204E-02 2.54 1.0 T 3 -137.6033165 0.453316E-06 0.214E-02 2.54 1.0 T 4 -137.6033177 -0.114314E-05 0.362E-03 2.54 2.8 T 5 -137.6033178 -0.125669E-06 0.148E-03 2.54 6.9 T 6 -137.6033178 -0.141184E-07 0.466E-04 2.54 21.9 T 7 -137.6033178 -0.155217E-08 0.429E-04 2.54 23.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.059 sec * total energy : -135.7489851 Eh change -0.2143221E-04 Eh gradient norm : 0.0007651 Eh/α predicted -0.8642400E-05 ( -59.68%) displ. norm : 0.2774637 α lambda -0.1845472E-04 maximum displ.: 0.1675396 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -137.6033205 -0.137603E+03 0.283E-02 2.54 0.0 T 2 -137.6033198 0.697572E-06 0.231E-02 2.55 1.0 T 3 -137.6033196 0.167938E-06 0.225E-02 2.54 1.0 T 4 -137.6033208 -0.116669E-05 0.595E-03 2.54 1.7 T 5 -137.6033211 -0.327016E-06 0.787E-04 2.54 13.0 T 6 -137.6033211 -0.129990E-07 0.491E-04 2.54 20.8 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.059 sec * total energy : -135.7490083 Eh change -0.2322221E-04 Eh gradient norm : 0.0006837 Eh/α predicted -0.9547583E-05 ( -58.89%) displ. norm : 0.3071969 α lambda -0.1890243E-04 maximum displ.: 0.1857632 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -137.6031926 -0.137603E+03 0.297E-02 2.55 0.0 T 2 -137.6031914 0.116975E-05 0.249E-02 2.55 1.0 T 3 -137.6031916 -0.193686E-06 0.233E-02 2.55 1.0 T 4 -137.6031928 -0.121376E-05 0.842E-03 2.55 1.2 T 5 -137.6031934 -0.632260E-06 0.806E-04 2.55 12.7 T 6 -137.6031935 -0.161225E-07 0.530E-04 2.55 19.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.059 sec * total energy : -135.7490317 Eh change -0.2337485E-04 Eh gradient norm : 0.0005741 Eh/α predicted -0.9849536E-05 ( -57.86%) displ. norm : 0.3140046 α lambda -0.1793606E-04 maximum displ.: 0.1902156 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -137.6033640 -0.137603E+03 0.281E-02 2.55 0.0 T 2 -137.6033629 0.110224E-05 0.237E-02 2.55 1.0 T 3 -137.6033634 -0.464409E-06 0.211E-02 2.55 1.0 T 4 -137.6033643 -0.907859E-06 0.941E-03 2.55 1.1 T 5 -137.6033649 -0.593424E-06 0.856E-04 2.55 11.9 T 6 -137.6033649 -0.182250E-07 0.551E-04 2.55 18.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.059 sec * total energy : -135.7490535 Eh change -0.2187220E-04 Eh gradient norm : 0.0005210 Eh/α predicted -0.9361466E-05 ( -57.20%) displ. norm : 0.3233136 α lambda -0.1737768E-04 maximum displ.: 0.1956966 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -137.6033513 -0.137603E+03 0.273E-02 2.55 0.0 T 2 -137.6033505 0.779467E-06 0.225E-02 2.55 1.0 T 3 -137.6033507 -0.208385E-06 0.205E-02 2.55 1.0 T 4 -137.6033516 -0.900489E-06 0.902E-03 2.55 1.1 T 5 -137.6033521 -0.448949E-06 0.988E-04 2.55 10.3 T 6 -137.6033521 -0.203374E-07 0.569E-04 2.55 17.9 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.059 sec * total energy : -135.7490746 Eh change -0.2106742E-04 Eh gradient norm : 0.0004758 Eh/α predicted -0.9096355E-05 ( -56.82%) displ. norm : 0.3424057 α lambda -0.1804006E-04 maximum displ.: 0.2062917 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -137.6035584 -0.137604E+03 0.276E-02 2.56 0.0 T 2 -137.6035579 0.481589E-06 0.230E-02 2.56 1.0 T 3 -137.6035582 -0.331893E-06 0.191E-02 2.56 1.0 T 4 -137.6035589 -0.629026E-06 0.679E-03 2.56 1.5 T 5 -137.6035591 -0.222102E-06 0.110E-03 2.56 9.3 T 6 -137.6035591 -0.172633E-07 0.613E-04 2.56 16.6 T 7 -137.6035591 -0.121088E-08 0.528E-04 2.56 19.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.059 sec * total energy : -135.7490963 Eh change -0.2166397E-04 Eh gradient norm : 0.0005595 Eh/α predicted -0.9490765E-05 ( -56.19%) displ. norm : 0.3837801 α lambda -0.1904339E-04 maximum displ.: 0.2298356 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -137.6034851 -0.137603E+03 0.310E-02 2.57 0.0 T 2 -137.6034846 0.445363E-06 0.264E-02 2.57 1.0 T 3 -137.6034851 -0.470924E-06 0.208E-02 2.57 1.0 T 4 -137.6034858 -0.688996E-06 0.321E-03 2.57 3.2 T 5 -137.6034859 -0.130269E-06 0.146E-03 2.57 7.0 T 6 -137.6034859 -0.162367E-07 0.631E-04 2.57 16.2 T 7 -137.6034859 -0.355976E-08 0.575E-04 2.57 17.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.059 sec * total energy : -135.7491183 Eh change -0.2205678E-04 Eh gradient norm : 0.0005332 Eh/α predicted -0.1014616E-04 ( -54.00%) displ. norm : 0.3555293 α lambda -0.1666600E-04 maximum displ.: 0.2105064 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -137.6037017 -0.137604E+03 0.298E-02 2.57 0.0 T 2 -137.6037014 0.367833E-06 0.249E-02 2.57 1.0 T 3 -137.6037017 -0.298489E-06 0.207E-02 2.57 1.0 T 4 -137.6037024 -0.752680E-06 0.298E-03 2.57 3.4 T 5 -137.6037025 -0.108365E-06 0.153E-03 2.57 6.7 T 6 -137.6037025 -0.151737E-07 0.634E-04 2.57 16.1 T 7 -137.6037025 -0.358170E-08 0.601E-04 2.57 17.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.059 sec * total energy : -135.7491364 Eh change -0.1811349E-04 Eh gradient norm : 0.0005159 Eh/α predicted -0.8804003E-05 ( -51.40%) displ. norm : 0.2351214 α lambda -0.1183498E-04 maximum displ.: 0.1345621 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -137.6040695 -0.137604E+03 0.222E-02 2.58 0.0 T 2 -137.6040692 0.268360E-06 0.188E-02 2.58 1.0 T 3 -137.6040694 -0.206850E-06 0.156E-02 2.58 1.0 T 4 -137.6040698 -0.449088E-06 0.259E-03 2.58 3.9 T 5 -137.6040699 -0.696051E-07 0.124E-03 2.58 8.2 T 6 -137.6040699 -0.887309E-08 0.476E-04 2.58 21.5 T 7 -137.6040699 -0.177388E-08 0.475E-04 2.58 21.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.059 sec * total energy : -135.7491503 Eh change -0.1384171E-04 Eh gradient norm : 0.0004594 Eh/α predicted -0.6064528E-05 ( -56.19%) displ. norm : 0.2651170 α lambda -0.1450718E-04 maximum displ.: 0.1437688 α in ANC's #2, #1, #3, ... * RMSD in coord.: 0.4571079 α energy gain -0.5157524E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9347486098506806E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010052 0.010096 0.010110 0.010204 0.010283 0.010417 0.010493 0.010774 0.010906 0.010925 0.011079 Highest eigenvalues 1.968807 1.974668 2.020944 2.027680 2.029983 2.070504 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -137.6040995 -0.137604E+03 0.293E-02 2.58 0.0 T 2 -137.6040990 0.543789E-06 0.247E-02 2.58 1.0 T 3 -137.6040992 -0.196976E-06 0.217E-02 2.58 1.0 T 4 -137.6041001 -0.910374E-06 0.479E-03 2.58 2.1 T 5 -137.6041002 -0.138169E-06 0.184E-03 2.58 5.6 T 6 -137.6041003 -0.214025E-07 0.525E-04 2.58 19.4 T 7 -137.6041003 -0.163516E-08 0.443E-04 2.58 23.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.059 sec * total energy : -135.7491667 Eh change -0.1644449E-04 Eh gradient norm : 0.0004930 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0271429 α lambda -0.3036040E-06 maximum displ.: 0.0137509 α in ANC's #17, #11, #6, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -137.6040146 -0.137604E+03 0.535E-03 2.58 0.0 T 2 -137.6040145 0.110206E-06 0.524E-03 2.58 1.9 T 3 -137.6040146 -0.128906E-06 0.359E-03 2.58 2.8 T 4 -137.6040146 -0.253689E-08 0.238E-03 2.58 4.3 T 5 -137.6040147 -0.479532E-07 0.266E-04 2.58 38.3 T 6 -137.6040147 -0.111172E-08 0.140E-04 2.58 72.7 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.059 sec * total energy : -135.7491727 Eh change -0.6003509E-05 Eh gradient norm : 0.0002911 Eh/α predicted -0.2330841E-05 ( -61.18%) displ. norm : 0.1269465 α lambda -0.1669087E-04 maximum displ.: 0.0630975 α in ANC's #17, #11, #6, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -137.6037731 -0.137604E+03 0.246E-02 2.58 0.0 T 2 -137.6037710 0.211825E-05 0.249E-02 2.58 1.0 T 3 -137.6037736 -0.254362E-05 0.159E-02 2.58 1.0 T 4 -137.6037735 0.722293E-07 0.105E-02 2.58 1.0 T 5 -137.6037743 -0.853356E-06 0.939E-04 2.58 10.9 T 6 -137.6037744 -0.156279E-07 0.500E-04 2.58 20.4 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.059 sec * total energy : -135.7491879 Eh change -0.1518572E-04 Eh gradient norm : 0.0008431 Eh/α predicted -0.8415036E-05 ( -44.59%) displ. norm : 0.0643761 α lambda -0.4452318E-05 maximum displ.: 0.0278211 α in ANC's #17, #6, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -137.6038836 -0.137604E+03 0.125E-02 2.57 0.0 T 2 -137.6038835 0.167826E-06 0.925E-03 2.57 1.1 T 3 -137.6038832 0.237151E-06 0.934E-03 2.57 1.1 T 4 -137.6038837 -0.521234E-06 0.376E-03 2.57 2.7 T 5 -137.6038838 -0.547532E-07 0.705E-04 2.57 14.5 T 6 -137.6038838 -0.631479E-08 0.257E-04 2.57 39.7 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.059 sec * total energy : -135.7491921 Eh change -0.4208979E-05 Eh gradient norm : 0.0005156 Eh/α predicted -0.2236444E-05 ( -46.86%) displ. norm : 0.0638839 α lambda -0.3949961E-05 maximum displ.: 0.0268993 α in ANC's #6, #7, #17, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 46 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0170202 Eh -10.6804 kcal/mol total RMSD : 0.7772611 a0 0.4113 Å total power (kW/mol): -0.9714489 (step) -5.5093 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.111 sec optimizer setup ... 0 min, 0.001 sec ( 0.014%) model hessian ... 0 min, 0.539 sec ( 6.650%) ANC generation ... 0 min, 0.028 sec ( 0.345%) coordinate transformation ... 0 min, 0.009 sec ( 0.106%) single point calculation ... 0 min, 7.436 sec ( 91.681%) optimization log ... 0 min, 0.065 sec ( 0.800%) hessian update ... 0 min, 0.003 sec ( 0.042%) rational function ... 0 min, 0.016 sec ( 0.202%) ================ final structure: ================ 96 xtb: 6.5.1 (b24c23e) N -3.77027388141560 -3.78752060628591 2.42772445587134 C -3.25393707809478 -4.59050202966098 1.33339942641464 C -2.64783137883386 -5.86443186316628 1.91426531942920 N -3.50541865212191 -6.32435190307888 3.01485397179569 C -4.69158512105118 -7.01092266975104 2.48506177828967 C -5.81093698118423 -6.85811436757177 3.51087910952723 N -5.72978443456347 -5.50126399410808 4.02628242086591 Mo -4.06394994114354 -4.57495736561762 4.15265682150856 N -2.43999832147656 -5.10355683240689 5.00952277496171 C -1.81133512293215 -6.38767708248452 4.75594336362877 C -2.77247544541614 -7.22092853364663 3.91441770073195 H -1.60006924596172 -6.92887919172709 5.68522917262243 H -0.85274073536398 -6.25391402089296 4.23020795517264 H -3.49577426435085 -7.70279209239427 4.58038123332356 H -2.23906420719372 -8.00110706162578 3.35404883461402 H -6.76998646651187 -7.04739900736318 3.01979902771005 H -5.70333973906499 -7.59479711171469 4.32146857105938 H -5.00016075865658 -6.51536130619253 1.55986502061724 H -4.47702049899801 -8.06454789638327 2.26448039248986 H -2.47746602812391 -4.05568731705495 0.77656359639008 H -4.06047608457110 -4.83213808350826 0.62276718491665 H -1.65881963601863 -5.62571620708583 2.31482983917031 H -2.53553435004016 -6.64196606547774 1.14704986851539 C -4.34426807331719 -2.07840084264481 0.67220060999922 C -3.94453930255494 -2.37670718542391 2.11961137696367 C -2.69369688205942 -1.55686474693070 2.54653751772328 C -1.42691727844188 -1.99412969210151 1.87823243367750 C -0.64368258080645 -2.99019646017778 2.45476013251324 C 0.51452086480780 -3.42694417790303 1.83995342441938 C 0.92331817660398 -2.87467686086358 0.62990141999098 C 2.18569393359013 -3.32779975960752 -0.02353024488960 Cl 3.58500195416230 -2.34419101568710 0.59281125882736 C 0.15356858699576 -1.86557310186872 0.06172744431589 C -1.00535921258497 -1.43037120470088 0.67855335417002 C -8.00299449081532 -5.73853509205824 5.05815532050400 C -7.02223776859886 -4.87691912172538 4.25625519566426 C -7.64113545077940 -4.41285252711587 2.91102200745943 C -8.62178799523730 -3.30102432951069 3.13519836964648 C -9.99237949786814 -3.52466678613114 3.13007237144180 C -10.87718117221277 -2.49248148910561 3.38673092210475 C -10.41107293630714 -1.21061385320710 3.65440380796283 C -11.36193719913909 -0.10209402265830 3.95855234121886 Cl -11.64501316978960 -0.01178673238152 5.74920406988957 C -9.03802721520647 -0.98408526354983 3.65934570250950 C -8.15792250545216 -2.01642208531725 3.40058518871291 C -0.33610608262487 -4.58052634206161 6.30309872258522 C -1.83511563860595 -4.33794696758101 6.09667008205704 C -2.61160301800874 -4.56414460101257 7.43414827265785 C -3.00167043465640 -5.99597953451841 7.63048603485138 C -2.18470228464574 -6.89244651631689 8.31190849014854 C -2.53141662125726 -8.22781079590347 8.41417875958609 C -3.71307227829604 -8.69595368866664 7.85057357320904 C -4.07027829158675 -10.14346442283514 7.90882410154756 Cl -3.62954849926312 -10.93036343618274 6.33840936940959 C -4.54936275715418 -7.79506105156348 7.19908419024227 C -4.19772132284089 -6.46171011179196 7.08798439419089 H -5.20959346068329 -2.67211067746235 0.38685063438017 H -4.61735013880899 -1.02947849614971 0.59104245203714 H -3.53511837577558 -2.27322738777649 -0.02494745165429 H -4.76675905172983 -2.02278106976872 2.75728633169453 H -2.88858629929271 -0.50700516366149 2.32587807848490 H -2.59030333092694 -1.67707364706627 3.62935180921479 H -0.95736831103382 -3.41697743291810 3.39979745823403 H 1.12183828839669 -4.19431935799774 2.29804734311654 H 2.16981638590148 -3.17525821227885 -1.10128787492876 H 2.42716280860407 -4.36260341282298 0.21295423671174 H 0.46986422191174 -1.41499264777157 -0.86777973816372 H -1.58179196634521 -0.63742499323316 0.22556096716958 H -8.87719515021500 -5.14146285354653 5.30548517115614 H -8.33596605108968 -6.60937145222617 4.50001974009697 H -7.54051849740587 -6.07137022391448 5.98519776714298 H -6.83125302383414 -3.97142720691010 4.84758044664404 H -6.81569896221865 -4.05181704971218 2.28719418897859 H -8.13127228795552 -5.24926712149222 2.41211777869753 H -10.37657129231694 -4.51271611131245 2.92239700299980 H -11.94069242933495 -2.68219777700788 3.38148732303507 H -10.96676169676820 0.87138650154161 3.67322929087740 H -12.34163372792725 -0.26317597999033 3.51180151487460 H -8.66485596461682 0.00844512543536 3.86541392229898 H -7.09281072220506 -1.82832785008727 3.39629428330598 H 0.04464290492410 -3.85102850931385 7.01395207838916 H 0.20935806839248 -4.44981391423453 5.37159221103958 H -0.13480574624575 -5.57353391163565 6.69374161213045 H -1.95078085299822 -3.27444327990963 5.83777429579116 H -3.52133469553555 -3.95857530501774 7.40662258267977 H -1.98738716240079 -4.22063228582250 8.25909643864792 H -1.26834902522719 -6.54512382030692 8.76611928122092 H -1.88098971452791 -8.91255207166138 8.93821017936399 H -5.14067604968352 -10.30314922413748 8.03041702349993 H -3.51590134408189 -10.67656670976459 8.67944119178658 H -5.48287062782748 -8.14924195707165 6.78647498903233 H -4.86901129218557 -5.75735877203873 6.59770413677457 N -4.51944139590167 -3.14700721580502 5.02523639292967 N -4.86262670988027 -2.00665717101825 5.58925554458214 H -4.24636128209404 -1.64391602386260 6.31562186711084 H -5.85405022200726 -1.86610890197218 5.78217564364073 Bond Distances (Angstroems) --------------------------- N1-C2=1.4522 N1-Mo8=1.9188 N1-C25=1.4545 C2-N1=1.4522 C2-C3=1.5257 C2-H20=1.0950 C2-H21=1.1018 C3-C2=1.5257 C3-N4=1.4691 C3-H22=1.0934 C3-H23=1.0981 N4-C3=1.4691 N4-C5=1.4694 N4-Mo8=2.1603 N4-C11=1.4664 C5-N4=1.4694 C5-C6=1.5260 C5-H18=1.0940 C5-H19=1.0976 C6-C5=1.5260 C6-N7=1.4537 C6-H16=1.0940 C6-H17=1.1006 N7-C6=1.4537 N7-Mo8=1.9102 N7-C36=1.4537 Mo8-N1=1.9188 Mo8-N4=2.1603 Mo8-N7=1.9102 Mo8-N9=1.9107 Mo8-N93=1.7343 N9-Mo8=1.9107 N9-C10=1.4521 N9-C47=1.4608 C10-N9=1.4521 C10-C11=1.5252 C10-H12=1.0959 C10-H13=1.1015 C11-N4=1.4664 C11-C10=1.5252 C11-H14=1.0949 C11-H15=1.0987 H12-C10=1.0959 H13-C10=1.1015 H14-C11=1.0949 H15-C11=1.0987 H16-C6=1.0940 H17-C6=1.1006 H18-C5=1.0940 H19-C5=1.0976 H20-C2=1.0950 H21-C2=1.1018 H22-C3=1.0934 H23-C3=1.0981 C24-C25=1.5309 C24-H57=1.0875 C24-H58=1.0869 C24-H59=1.0857 C25-N1=1.4545 C25-C24=1.5309 C25-C26=1.5553 C25-H60=1.0991 C26-C25=1.5553 C26-C27=1.4975 C26-H61=1.0904 C26-H62=1.0944 C27-C26=1.4975 C27-C28=1.3921 C27-C34=1.3910 C28-C27=1.3921 C28-C29=1.3821 C28-H63=1.0833 C29-C28=1.3821 C29-C30=1.3915 C29-H64=1.0805 C30-C29=1.3915 C30-C31=1.4919 C30-C33=1.3905 C31-C30=1.4919 C31-Cl32=1.8181 C31-H65=1.0886 C31-H66=1.0886 Cl32-C31=1.8181 C33-C30=1.3905 C33-C34=1.3831 C33-H67=1.0803 C34-C27=1.3910 C34-C33=1.3831 C34-H68=1.0799 C35-C36=1.5321 C35-H69=1.0871 C35-H70=1.0866 C35-H71=1.0882 C36-N7=1.4537 C36-C35=1.5321 C36-C37=1.5518 C36-H72=1.0982 C37-C36=1.5518 C37-C38=1.4994 C37-H73=1.0958 C37-H74=1.0903 C38-C37=1.4994 C38-C39=1.3887 C38-C45=1.3913 C39-C38=1.3887 C39-C40=1.3835 C39-H75=1.0803 C40-C39=1.3835 C40-C41=1.3900 C40-H76=1.0803 C41-C40=1.3900 C41-C42=1.4918 C41-C44=1.3916 C42-C41=1.4918 C42-Cl43=1.8151 C42-H77=1.0887 C42-H78=1.0887 Cl43-C42=1.8151 C44-C41=1.3916 C44-C45=1.3810 C44-H79=1.0802 C45-C38=1.3913 C45-C44=1.3810 C45-H80=1.0816 C46-C47=1.5325 C46-H81=1.0874 C46-H82=1.0873 C46-H83=1.0859 C47-N9=1.4608 C47-C46=1.5325 C47-C48=1.5630 C47-H84=1.1007 C48-C47=1.5630 C48-C49=1.4969 C48-H85=1.0932 C48-H86=1.0900 C49-C48=1.4969 C49-C50=1.3912 C49-C56=1.3935 C50-C49=1.3912 C50-C51=1.3834 C50-H87=1.0801 C51-C50=1.3834 C51-C52=1.3904 C51-H88=1.0801 C52-C51=1.3904 C52-C53=1.4921 C52-C55=1.3912 C53-C52=1.4921 C53-Cl54=1.8110 C53-H89=1.0891 C53-H90=1.0888 Cl54-C53=1.8110 C55-C52=1.3912 C55-C56=1.3834 C55-H91=1.0803 C56-C49=1.3935 C56-C55=1.3834 C56-H92=1.0895 H57-C24=1.0875 H58-C24=1.0869 H59-C24=1.0857 H60-C25=1.0991 H61-C26=1.0904 H62-C26=1.0944 H63-C28=1.0833 H64-C29=1.0805 H65-C31=1.0886 H66-C31=1.0886 H67-C33=1.0803 H68-C34=1.0799 H69-C35=1.0871 H70-C35=1.0866 H71-C35=1.0882 H72-C36=1.0982 H73-C37=1.0958 H74-C37=1.0903 H75-C39=1.0803 H76-C40=1.0803 H77-C42=1.0887 H78-C42=1.0887 H79-C44=1.0802 H80-C45=1.0816 H81-C46=1.0874 H82-C46=1.0873 H83-C46=1.0859 H84-C47=1.1007 H85-C48=1.0932 H86-C48=1.0900 H87-C50=1.0801 H88-C51=1.0801 H89-C53=1.0891 H90-C53=1.0888 H91-C55=1.0803 H92-C56=1.0895 N93-Mo8=1.7343 N93-N94=1.3177 N94-N93=1.3177 N94-H95=1.0193 N94-H96=1.0198 H95-N94=1.0193 H96-N94=1.0198 C H Rav=1.0898 sigma=0.0066 Rmin=1.0799 Rmax=1.1018 48 C C Rav=1.4485 sigma=0.0679 Rmin=1.3810 Rmax=1.5630 33 N H Rav=1.0195 sigma=0.0002 Rmin=1.0193 Rmax=1.0198 2 N C Rav=1.4591 sigma=0.0070 Rmin=1.4521 Rmax=1.4694 9 N N Rav=1.3177 sigma=0.0000 Rmin=1.3177 Rmax=1.3177 1 Cl C Rav=1.8147 sigma=0.0029 Rmin=1.8110 Rmax=1.8181 3 Mo N Rav=1.9269 sigma=0.1358 Rmin=1.7343 Rmax=2.1603 5 selected bond angles (degree) -------------------- Mo8-N1-C2=120.33 C25-N1-C2=114.79 C25-N1-Mo8=124.76 C3-C2-N1=108.42 H20-C2-N1=111.42 H20-C2-C3=108.65 H21-C2-N1=110.31 H21-C2-C3=110.69 H21-C2-H20=107.35 N4-C3-C2=108.34 H22-C3-C2=108.45 H22-C3-N4=108.78 H23-C3-C2=111.46 H23-C3-N4=111.19 H23-C3-H22=108.54 C5-N4-C3=110.33 Mo8-N4-C3=106.98 Mo8-N4-C5=111.07 C11-N4-C3=111.05 C11-N4-C5=109.82 C11-N4-Mo8=107.53 C6-C5-N4=107.64 H18-C5-N4=108.72 H18-C5-C6=108.44 H19-C5-N4=111.30 H19-C5-C6=112.00 H19-C5-H18=108.66 N7-C6-C5=106.91 H16-C6-C5=108.90 H16-C6-N7=111.69 H17-C6-C5=110.88 H17-C6-N7=110.99 H17-C6-H16=107.49 Mo8-N7-C6=121.65 C36-N7-C6=114.04 C36-N7-Mo8=123.82 N4-Mo8-N1= 79.59 N7-Mo8-N1=105.84 N7-Mo8-N4= 78.34 N9-Mo8-N1=112.74 N9-Mo8-N4= 78.02 N9-Mo8-N7=129.55 N93-Mo8-N1= 98.89 N93-Mo8-N4=178.42 N93-Mo8-N7=101.74 N93-Mo8-N9=103.02 C10-N9-Mo8=122.30 C47-N9-Mo8=122.73 C47-N9-C10=114.47 C11-C10-N9=107.86 H12-C10-N9=111.84 H12-C10-C11=108.63 H13-C10-N9=110.66 H13-C10-C11=110.57 H13-C10-H12=107.27 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=343.14 C3-C2-N1-C25=159.28 H20-C2-N1-Mo8=223.62 H20-C2-N1-C25= 39.76 H21-C2-N1-Mo8=104.49 H21-C2-N1-C25=280.63 N4-C3-C2-N1= 39.14 N4-C3-C2-H20=160.39 N4-C3-C2-H21=278.02 H22-C3-C2-N1=281.23 H22-C3-C2-H20= 42.47 H22-C3-C2-H21=160.11 H23-C3-C2-N1=161.79 H23-C3-C2-H20=283.04 H23-C3-C2-H21= 40.68 C5-N4-C3-C2= 78.52 C5-N4-C3-H22=196.23 C5-N4-C3-H23=315.70 Mo8-N4-C3-C2=317.59 Mo8-N4-C3-H22= 75.29 Mo8-N4-C3-H23=194.77 C11-N4-C3-C2=200.52 C11-N4-C3-H22=318.23 C11-N4-C3-H23= 77.71 C6-C5-N4-C3=207.15 C6-C5-N4-Mo8=325.60 C6-C5-N4-C11= 84.42 H18-C5-N4-C3=324.41 H18-C5-N4-Mo8= 82.87 H18-C5-N4-C11=201.68 H19-C5-N4-C3= 84.07 H19-C5-N4-Mo8=202.52 H19-C5-N4-C11=321.34 N7-C6-C5-N4= 40.13 N7-C6-C5-H18=282.68 N7-C6-C5-H19=162.78 H16-C6-C5-N4=160.95 H16-C6-C5-H18= 43.50 H16-C6-C5-H19=283.60 H17-C6-C5-N4=279.03 H17-C6-C5-H18=161.57 H17-C6-C5-H19= 41.67 Mo8-N7-C6-C5=329.16 Mo8-N7-C6-H16=210.12 Mo8-N7-C6-H17= 90.19 C36-N7-C6-C5=141.42 C36-N7-C6-H16= 22.38 C36-N7-C6-H17=262.45 N4-Mo8-N1-C2=354.70 N4-Mo8-N1-C25=178.97 N7-Mo8-N1-C2=280.11 N7-Mo8-N1-C25=104.37 N9-Mo8-N1-C2= 66.89 N9-Mo8-N1-C25=251.15 N93-Mo8-N1-C2=175.13 N93-Mo8-N1-C25=359.39 N1-Mo8-N4-C3= 26.95 N1-Mo8-N4-C5=266.49 N1-Mo8-N4-C11=146.31 N7-Mo8-N4-C3=135.69 N7-Mo8-N4-C5= 15.24 N7-Mo8-N4-C11=255.05 N9-Mo8-N4-C3=270.79 N9-Mo8-N4-C5=150.34 N9-Mo8-N4-C11= 30.16 N93-Mo8-N4-C3= 42.45 N93-Mo8-N4-C5=281.99 N93-Mo8-N4-C11=161.81 N1-Mo8-N7-C6= 85.07 N1-Mo8-N7-C36=273.58 N4-Mo8-N7-C6= 9.57 N4-Mo8-N7-C36=198.08 N9-Mo8-N7-C6=306.00 N9-Mo8-N7-C36=134.52 N93-Mo8-N7-C6=187.96 N93-Mo8-N7-C36= 16.47 C10-N9-Mo8-N1=274.92 C10-N9-Mo8-N4=348.11 C10-N9-Mo8-N7= 51.81 C10-N9-Mo8-N93=169.32 C47-N9-Mo8-N1=103.53 C47-N9-Mo8-N4=176.72 C47-N9-Mo8-N7=240.42 C47-N9-Mo8-N93=357.93 C11-C10-N9-Mo8=351.50 C11-C10-N9-C47=163.55 H12-C10-N9-Mo8=232.11 H12-C10-N9-C47= 44.15 H13-C10-N9-Mo8=112.57 H13-C10-N9-C47=284.62 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 258 : : # atomic orbitals 254 : : # shells 146 : : # electrons 250 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -137.6038838 -0.137604E+03 0.230E-04 2.57 0.0 T 2 -137.6038838 0.281597E-08 0.422E-04 2.57 24.2 T 3 -137.6038838 -0.436742E-08 0.145E-04 2.57 70.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0686613 -29.0798 ... ... ... ... 119 2.0000 -0.4174696 -11.3599 120 2.0000 -0.4111350 -11.1876 121 2.0000 -0.4096585 -11.1474 122 2.0000 -0.3937074 -10.7133 123 2.0000 -0.3882230 -10.5641 124 2.0000 -0.3770755 -10.2607 125 2.0000 -0.3652586 -9.9392 (HOMO) 126 -0.2706542 -7.3649 (LUMO) 127 -0.2669590 -7.2643 128 -0.2562139 -6.9719 129 -0.2479679 -6.7475 130 -0.2476107 -6.7378 ... ... ... 254 1.7197535 46.7969 ------------------------------------------------------------- HL-Gap 0.0946044 Eh 2.5743 eV Fermi-level -0.3179564 Eh -8.6520 eV SCC (total) 0 d, 0 h, 0 min, 0.116 sec SCC setup ... 0 min, 0.003 sec ( 2.292%) Dispersion ... 0 min, 0.002 sec ( 1.294%) classical contributions ... 0 min, 0.000 sec ( 0.241%) integral evaluation ... 0 min, 0.013 sec ( 11.463%) iterations ... 0 min, 0.038 sec ( 32.450%) molecular gradient ... 0 min, 0.059 sec ( 51.094%) printout ... 0 min, 0.001 sec ( 1.133%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.749192134090 Eh :: :: total w/o Gsasa/hb -135.707185320983 Eh :: :: gradient norm 0.000514153853 Eh/a0 :: :: HOMO-LUMO gap 2.574315910729 eV :: ::.................................................:: :: SCC energy -137.603883805484 Eh :: :: -> isotropic ES 0.137473179384 Eh :: :: -> anisotropic ES 0.000649706219 Eh :: :: -> anisotropic XC 0.081612490550 Eh :: :: -> dispersion -0.137598734095 Eh :: :: -> Gsolv -0.093296044779 Eh :: :: -> Gelec -0.051289231673 Eh :: :: -> Gsasa -0.046530692978 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.848416835531 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00051 estimated CPU time 34.33 min estimated wall time 4.29 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 6.25 9.08 9.88 13.04 14.59 20.97 eigval : 25.99 26.88 33.45 35.06 38.29 46.44 eigval : 48.21 55.09 59.99 68.81 80.97 87.80 eigval : 91.97 93.57 103.36 105.98 108.91 120.72 eigval : 130.90 140.03 155.22 172.55 184.24 190.23 eigval : 195.48 202.58 205.13 209.80 213.66 221.36 eigval : 231.34 256.91 263.16 269.10 269.78 273.99 eigval : 280.13 293.71 296.03 303.46 319.16 322.31 eigval : 341.55 356.93 359.83 365.23 372.44 376.41 eigval : 378.20 380.56 382.53 384.59 388.00 396.94 eigval : 411.03 414.58 419.19 433.50 434.82 441.45 eigval : 453.03 471.93 477.05 487.94 502.64 527.50 eigval : 530.90 543.36 550.15 560.73 590.07 599.75 eigval : 610.56 610.60 611.18 641.63 647.33 652.56 eigval : 655.09 660.52 666.85 680.00 711.03 712.55 eigval : 714.22 764.08 775.27 784.86 802.43 810.23 eigval : 818.10 828.04 845.08 847.02 860.15 863.56 eigval : 868.35 874.63 875.94 878.20 881.80 887.77 eigval : 892.55 896.17 898.48 899.13 907.39 910.84 eigval : 911.52 914.06 917.98 919.40 927.77 930.18 eigval : 931.63 937.62 979.59 982.44 987.94 994.22 eigval : 995.27 1017.84 1019.61 1019.68 1037.52 1041.88 eigval : 1043.81 1061.74 1063.74 1071.24 1079.52 1082.87 eigval : 1090.04 1092.00 1096.53 1100.38 1102.37 1106.04 eigval : 1107.80 1107.94 1123.86 1125.83 1130.44 1142.90 eigval : 1145.03 1145.29 1155.13 1159.47 1162.78 1188.79 eigval : 1189.84 1193.25 1195.94 1196.12 1197.46 1202.66 eigval : 1204.27 1205.36 1209.98 1214.12 1215.49 1216.53 eigval : 1218.56 1218.67 1230.32 1234.36 1242.15 1248.09 eigval : 1249.69 1257.01 1263.62 1266.87 1269.72 1280.01 eigval : 1282.36 1284.42 1301.19 1307.04 1308.06 1310.74 eigval : 1321.80 1325.25 1325.51 1326.10 1328.37 1328.93 eigval : 1329.62 1330.49 1337.84 1341.57 1347.24 1404.72 eigval : 1406.36 1407.67 1413.76 1417.07 1417.52 1427.42 eigval : 1427.55 1427.70 1443.01 1449.70 1452.92 1453.78 eigval : 1456.50 1461.81 1465.29 1468.39 1479.21 1480.09 eigval : 1483.01 1487.30 1489.65 1489.98 1492.61 1493.50 eigval : 1494.96 1498.96 1505.57 1507.54 1574.74 1577.61 eigval : 1581.35 1598.34 1601.05 1604.34 2838.38 2845.51 eigval : 2854.30 2857.53 2873.09 2893.16 2901.21 2907.55 eigval : 2912.59 2928.29 2929.08 2939.13 2946.63 2948.38 eigval : 2952.88 2954.39 2962.03 2962.71 2970.33 2988.45 eigval : 2989.71 2989.75 2993.48 2993.61 2993.78 2994.96 eigval : 2996.72 2999.25 3027.10 3032.35 3034.95 3040.19 eigval : 3042.83 3044.66 3045.23 3047.35 3055.10 3057.24 eigval : 3060.04 3074.31 3075.72 3077.48 3077.66 3079.48 eigval : 3081.72 3086.40 3089.19 3089.50 3256.86 3282.42 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0686613 -29.0798 ... ... ... ... 113 2.0000 -0.4231235 -11.5138 114 2.0000 -0.4228882 -11.5074 115 2.0000 -0.4226765 -11.5016 116 2.0000 -0.4201521 -11.4329 117 2.0000 -0.4196662 -11.4197 118 2.0000 -0.4187069 -11.3936 119 2.0000 -0.4174698 -11.3599 120 2.0000 -0.4111349 -11.1876 121 2.0000 -0.4096580 -11.1474 122 2.0000 -0.3937077 -10.7133 123 2.0000 -0.3882234 -10.5641 124 2.0000 -0.3770756 -10.2608 125 2.0000 -0.3652588 -9.9392 (HOMO) 126 -0.2706551 -7.3649 (LUMO) 127 -0.2669595 -7.2643 128 -0.2562143 -6.9719 129 -0.2479678 -6.7475 130 -0.2476108 -6.7378 131 -0.2472179 -6.7271 132 -0.2379787 -6.4757 133 -0.2369035 -6.4465 134 -0.2127596 -5.7895 135 -0.1792175 -4.8768 136 -0.1738944 -4.7319 ... ... ... 254 1.7197526 46.7969 ------------------------------------------------------------- HL-Gap 0.0946037 Eh 2.5743 eV Fermi-level -0.3179569 Eh -8.6520 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.243 26.342 7.623 2 6 C 3.863 0.007 20.412 6.425 3 6 C 3.873 -0.013 20.754 6.478 4 7 N 3.557 -0.115 23.491 7.199 5 6 C 3.833 -0.009 20.718 6.476 6 6 C 3.856 0.011 20.352 6.416 7 7 N 2.679 -0.258 26.685 7.672 8 42 Mo 5.168 0.513 363.221 39.198 9 7 N 2.677 -0.264 26.843 7.695 10 6 C 3.848 0.014 20.302 6.409 11 6 C 3.869 -0.007 20.657 6.463 12 1 H 0.924 0.058 2.226 2.333 13 1 H 0.923 0.051 2.307 2.375 14 1 H 0.924 0.080 1.980 2.200 15 1 H 0.923 0.061 2.186 2.312 16 1 H 0.924 0.064 2.155 2.296 17 1 H 0.923 0.054 2.277 2.360 18 1 H 0.924 0.082 1.959 2.189 19 1 H 0.924 0.063 2.169 2.303 20 1 H 0.924 0.066 2.134 2.284 21 1 H 0.923 0.056 2.244 2.343 22 1 H 0.924 0.084 1.941 2.179 23 1 H 0.923 0.064 2.149 2.292 24 6 C 3.752 -0.119 22.841 6.815 25 6 C 3.866 0.053 19.653 6.304 26 6 C 3.807 -0.080 22.022 6.680 27 6 C 2.967 0.022 27.507 8.603 28 6 C 2.923 -0.039 28.969 8.827 29 6 C 2.922 -0.035 28.883 8.813 30 6 C 2.999 0.008 27.836 8.655 31 6 C 3.718 0.025 20.275 6.432 32 17 Cl 0.916 -0.247 106.958 15.822 33 6 C 2.922 -0.033 28.827 8.805 34 6 C 2.922 -0.038 28.948 8.823 35 6 C 3.752 -0.117 22.797 6.809 36 6 C 3.882 0.057 19.582 6.292 37 6 C 3.808 -0.077 21.962 6.671 38 6 C 2.970 0.015 27.667 8.628 39 6 C 2.923 -0.037 28.932 8.821 40 6 C 2.923 -0.033 28.819 8.803 41 6 C 3.001 0.008 27.818 8.652 42 6 C 3.719 0.026 20.252 6.428 43 17 Cl 0.918 -0.243 106.827 15.812 44 6 C 2.922 -0.035 28.864 8.810 45 6 C 2.924 -0.043 29.062 8.841 46 6 C 3.752 -0.117 22.811 6.811 47 6 C 3.883 0.058 19.565 6.289 48 6 C 3.807 -0.079 22.009 6.678 49 6 C 2.968 0.025 27.450 8.594 50 6 C 2.921 -0.036 28.892 8.815 51 6 C 2.922 -0.033 28.827 8.805 52 6 C 3.004 0.009 27.791 8.648 53 6 C 3.719 0.027 20.241 6.426 54 17 Cl 0.922 -0.235 106.572 15.793 55 6 C 2.922 -0.033 28.816 8.803 56 6 C 2.922 -0.034 28.851 8.808 57 1 H 0.925 0.051 2.302 2.373 58 1 H 0.925 0.054 2.266 2.354 59 1 H 0.925 0.054 2.266 2.354 60 1 H 0.923 0.060 2.198 2.318 61 1 H 0.924 0.064 2.152 2.294 62 1 H 0.924 0.065 2.146 2.291 63 1 H 0.925 0.061 2.192 2.316 64 1 H 0.926 0.040 2.447 2.446 65 1 H 0.925 0.074 2.047 2.238 66 1 H 0.925 0.077 2.014 2.219 67 1 H 0.926 0.039 2.463 2.454 68 1 H 0.926 0.048 2.344 2.394 69 1 H 0.925 0.051 2.307 2.375 70 1 H 0.925 0.051 2.305 2.374 71 1 H 0.925 0.051 2.310 2.377 72 1 H 0.923 0.055 2.265 2.353 73 1 H 0.924 0.070 2.082 2.256 74 1 H 0.924 0.056 2.243 2.342 75 1 H 0.926 0.045 2.382 2.413 76 1 H 0.926 0.039 2.459 2.452 77 1 H 0.925 0.075 2.032 2.229 78 1 H 0.925 0.071 2.070 2.250 79 1 H 0.926 0.044 2.393 2.419 80 1 H 0.925 0.050 2.322 2.383 81 1 H 0.925 0.052 2.296 2.370 82 1 H 0.925 0.052 2.299 2.371 83 1 H 0.925 0.054 2.276 2.359 84 1 H 0.923 0.055 2.255 2.348 85 1 H 0.924 0.057 2.239 2.340 86 1 H 0.925 0.065 2.141 2.288 87 1 H 0.926 0.050 2.318 2.381 88 1 H 0.926 0.043 2.406 2.426 89 1 H 0.925 0.075 2.029 2.228 90 1 H 0.925 0.069 2.093 2.263 91 1 H 0.926 0.047 2.355 2.400 92 1 H 0.925 0.074 2.040 2.234 93 7 N 1.837 -0.271 27.888 7.826 94 7 N 2.728 -0.116 23.527 7.204 95 1 H 0.860 0.169 1.278 1.771 96 1 H 0.860 0.171 1.269 1.765 Mol. C6AA /au·bohr⁶ : 110149.587745 Mol. C8AA /au·bohr⁸ : 3090716.643861 Mol. α(0) /au : 521.982381 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 7 N 3.378 -- 8 Mo 1.119 2 C 0.996 25 C 0.989 2 6 C 3.985 -- 1 N 0.996 3 C 0.989 20 H 0.952 21 H 0.944 3 6 C 3.968 -- 2 C 0.989 4 N 0.966 23 H 0.965 22 H 0.943 4 7 N 3.458 -- 11 C 0.970 5 C 0.967 3 C 0.966 8 Mo 0.403 5 6 C 3.968 -- 6 C 0.986 4 N 0.967 19 H 0.965 18 H 0.950 6 6 C 3.985 -- 7 N 0.997 5 C 0.986 16 H 0.957 17 H 0.945 7 7 N 3.363 -- 8 Mo 1.096 6 C 0.997 36 C 0.989 8 42 Mo 7.217 -- 93 N 1.982 1 N 1.119 7 N 1.096 9 N 1.083 4 N 0.403 94 N 0.280 9 7 N 3.352 -- 8 Mo 1.083 10 C 1.000 47 C 0.986 10 6 C 3.985 -- 9 N 1.000 11 C 0.987 12 H 0.951 13 H 0.947 11 6 C 3.970 -- 10 C 0.987 4 N 0.970 15 H 0.964 14 H 0.944 12 1 H 0.996 -- 10 C 0.951 13 1 H 0.996 -- 10 C 0.947 14 1 H 0.993 -- 11 C 0.944 15 1 H 0.995 -- 11 C 0.964 16 1 H 0.995 -- 6 C 0.957 17 1 H 0.996 -- 6 C 0.945 18 1 H 0.993 -- 5 C 0.950 19 1 H 0.995 -- 5 C 0.965 20 1 H 0.995 -- 2 C 0.952 21 1 H 0.996 -- 2 C 0.944 22 1 H 0.992 -- 3 C 0.943 23 1 H 0.995 -- 3 C 0.965 24 6 C 3.991 -- 25 C 1.000 58 H 0.983 57 H 0.980 59 H 0.980 25 6 C 3.979 -- 24 C 1.000 1 N 0.989 26 C 0.944 60 H 0.926 26 6 C 3.992 -- 27 C 1.021 61 H 0.967 62 H 0.945 25 C 0.944 27 6 C 3.989 -- 34 C 1.403 28 C 1.393 26 C 1.021 30 C 0.104 28 6 C 3.990 -- 29 C 1.457 27 C 1.393 63 H 0.939 33 C 0.106 29 6 C 3.991 -- 28 C 1.457 30 C 1.398 64 H 0.968 34 C 0.106 30 6 C 3.982 -- 33 C 1.405 29 C 1.398 31 C 1.027 27 C 0.104 31 6 C 3.918 -- 30 C 1.027 65 H 0.976 66 H 0.975 32 Cl 0.906 32 17 Cl 0.970 -- 31 C 0.906 33 6 C 3.991 -- 34 C 1.451 30 C 1.405 67 H 0.969 28 C 0.106 34 6 C 3.988 -- 33 C 1.451 27 C 1.403 68 H 0.967 29 C 0.106 35 6 C 3.990 -- 36 C 0.996 69 H 0.982 70 H 0.981 71 H 0.980 36 6 C 3.980 -- 35 C 0.996 7 N 0.989 37 C 0.949 72 H 0.921 37 6 C 3.992 -- 38 C 1.017 74 H 0.970 36 C 0.949 73 H 0.943 38 6 C 3.989 -- 39 C 1.411 45 C 1.398 37 C 1.017 41 C 0.104 39 6 C 3.988 -- 40 C 1.446 38 C 1.411 75 H 0.968 44 C 0.106 40 6 C 3.991 -- 39 C 1.446 41 C 1.409 76 H 0.969 45 C 0.108 41 6 C 3.983 -- 40 C 1.409 44 C 1.398 42 C 1.027 38 C 0.104 42 6 C 3.921 -- 41 C 1.027 78 H 0.976 77 H 0.975 43 Cl 0.907 43 17 Cl 0.973 -- 42 C 0.907 44 6 C 3.991 -- 45 C 1.460 41 C 1.398 79 H 0.968 39 C 0.106 45 6 C 3.990 -- 44 C 1.460 38 C 1.398 80 H 0.958 40 C 0.108 46 6 C 3.991 -- 47 C 1.001 81 H 0.983 83 H 0.980 82 H 0.979 47 6 C 3.980 -- 46 C 1.001 9 N 0.986 48 C 0.939 84 H 0.930 48 6 C 3.993 -- 49 C 1.020 86 H 0.969 85 H 0.950 47 C 0.939 49 6 C 3.988 -- 50 C 1.403 56 C 1.387 48 C 1.020 52 C 0.104 50 6 C 3.990 -- 51 C 1.450 49 C 1.403 87 H 0.967 55 C 0.108 51 6 C 3.990 -- 50 C 1.450 52 C 1.404 88 H 0.968 56 C 0.104 52 6 C 3.982 -- 51 C 1.404 55 C 1.400 53 C 1.027 49 C 0.104 53 6 C 3.924 -- 52 C 1.027 90 H 0.977 89 H 0.974 54 Cl 0.912 54 17 Cl 0.977 -- 53 C 0.912 55 6 C 3.990 -- 56 C 1.449 52 C 1.400 91 H 0.965 50 C 0.108 56 6 C 3.987 -- 55 C 1.449 49 C 1.387 92 H 0.903 51 C 0.104 57 1 H 0.997 -- 24 C 0.980 58 1 H 0.997 -- 24 C 0.983 59 1 H 0.997 -- 24 C 0.980 60 1 H 0.994 -- 25 C 0.926 61 1 H 0.995 -- 26 C 0.967 62 1 H 0.995 -- 26 C 0.945 63 1 H 0.995 -- 28 C 0.939 64 1 H 0.998 -- 29 C 0.968 65 1 H 0.994 -- 31 C 0.976 66 1 H 0.994 -- 31 C 0.975 67 1 H 0.998 -- 33 C 0.969 68 1 H 0.997 -- 34 C 0.967 69 1 H 0.997 -- 35 C 0.982 70 1 H 0.997 -- 35 C 0.981 71 1 H 0.997 -- 35 C 0.980 72 1 H 0.996 -- 36 C 0.921 73 1 H 0.994 -- 37 C 0.943 74 1 H 0.996 -- 37 C 0.970 75 1 H 0.998 -- 39 C 0.968 76 1 H 0.998 -- 40 C 0.969 77 1 H 0.994 -- 42 C 0.975 78 1 H 0.995 -- 42 C 0.976 79 1 H 0.998 -- 44 C 0.968 80 1 H 0.997 -- 45 C 0.958 81 1 H 0.997 -- 46 C 0.983 82 1 H 0.997 -- 46 C 0.979 83 1 H 0.997 -- 46 C 0.980 84 1 H 0.995 -- 47 C 0.930 85 1 H 0.996 -- 48 C 0.950 86 1 H 0.995 -- 48 C 0.969 87 1 H 0.997 -- 50 C 0.967 88 1 H 0.998 -- 51 C 0.968 89 1 H 0.994 -- 53 C 0.974 90 1 H 0.995 -- 53 C 0.977 91 1 H 0.997 -- 55 C 0.965 92 1 H 0.993 -- 56 C 0.903 93 7 N 3.381 -- 8 Mo 1.982 94 N 1.192 94 7 N 3.348 -- 93 N 1.192 95 H 0.924 96 H 0.921 8 Mo 0.280 95 1 H 0.970 -- 94 N 0.924 96 1 H 0.970 -- 94 N 0.921 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -8.210 -9.412 7.017 full: -7.972 -10.049 7.206 37.396 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -34.281 110.543 28.962 -57.755 -109.678 5.320 q+dip: -34.383 111.999 43.827 -63.497 -122.129 -9.444 full: -36.819 112.916 41.883 -64.395 -119.574 -5.064 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 769.1423504 center of mass at/Å : -4.1356624 -4.4201375 4.0247186 moments of inertia/u·Å² : 0.8695149E+04 0.1240946E+05 0.1803714E+05 rotational constants/cm⁻¹ : 0.1938740E-02 0.1358450E-02 0.9346066E-03 * 91 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4522157 2 6 C 3 6 C 1.5256693 3 6 C 4 7 N 1.4691079 4 7 N 5 6 C 1.4693708 5 6 C 6 6 C 1.5259753 6 6 C 7 7 N 1.4537089 1 7 N 8 42 Mo 1.9187743 (max) 7 7 N 8 42 Mo 1.9102407 8 42 Mo 9 7 N 1.9107214 9 7 N 10 6 C 1.4520624 4 7 N 11 6 C 1.4663801 10 6 C 11 6 C 1.5252097 10 6 C 12 1 H 1.0959495 10 6 C 13 1 H 1.1014507 11 6 C 14 1 H 1.0949253 11 6 C 15 1 H 1.0987354 6 6 C 16 1 H 1.0939673 6 6 C 17 1 H 1.1006063 5 6 C 18 1 H 1.0939786 5 6 C 19 1 H 1.0976431 2 6 C 20 1 H 1.0949888 2 6 C 21 1 H 1.1017675 3 6 C 22 1 H 1.0934265 3 6 C 23 1 H 1.0980846 1 7 N 25 6 C 1.4545436 24 6 C 25 6 C 1.5309370 27 6 C 28 6 C 1.3921171 28 6 C 29 6 C 1.3820895 29 6 C 30 6 C 1.3915246 31 6 C 32 17 Cl 1.8180832 30 6 C 33 6 C 1.3905491 27 6 C 34 6 C 1.3909583 33 6 C 34 6 C 1.3831084 7 7 N 36 6 C 1.4536609 35 6 C 36 6 C 1.5320934 38 6 C 39 6 C 1.3887273 39 6 C 40 6 C 1.3835297 40 6 C 41 6 C 1.3899966 42 6 C 43 17 Cl 1.8151368 41 6 C 44 6 C 1.3916158 38 6 C 45 6 C 1.3913320 44 6 C 45 6 C 1.3810362 9 7 N 47 6 C 1.4607981 46 6 C 47 6 C 1.5324776 49 6 C 50 6 C 1.3911962 50 6 C 51 6 C 1.3834262 51 6 C 52 6 C 1.3903665 53 6 C 54 17 Cl 1.8109820 52 6 C 55 6 C 1.3911966 49 6 C 56 6 C 1.3934673 55 6 C 56 6 C 1.3834088 24 6 C 57 1 H 1.0875221 24 6 C 58 1 H 1.0869217 24 6 C 59 1 H 1.0856778 25 6 C 60 1 H 1.0990626 26 6 C 61 1 H 1.0903567 26 6 C 62 1 H 1.0943616 28 6 C 63 1 H 1.0833451 29 6 C 64 1 H 1.0805320 31 6 C 65 1 H 1.0886151 31 6 C 66 1 H 1.0886005 33 6 C 67 1 H 1.0803006 34 6 C 68 1 H 1.0799263 35 6 C 69 1 H 1.0871496 35 6 C 70 1 H 1.0866193 35 6 C 71 1 H 1.0881504 36 6 C 72 1 H 1.0982061 37 6 C 73 1 H 1.0958346 37 6 C 74 1 H 1.0902886 39 6 C 75 1 H 1.0802657 40 6 C 76 1 H 1.0803130 42 6 C 77 1 H 1.0886861 42 6 C 78 1 H 1.0887328 44 6 C 79 1 H 1.0802026 45 6 C 80 1 H 1.0816012 46 6 C 81 1 H 1.0874050 46 6 C 82 1 H 1.0873461 46 6 C 83 1 H 1.0859042 47 6 C 84 1 H 1.1006570 48 6 C 85 1 H 1.0931989 48 6 C 86 1 H 1.0900394 50 6 C 87 1 H 1.0801130 51 6 C 88 1 H 1.0800625 53 6 C 89 1 H 1.0890526 53 6 C 90 1 H 1.0887528 55 6 C 91 1 H 1.0803368 56 6 C 92 1 H 1.0895485 8 42 Mo 93 7 N 1.7343327 93 7 N 94 7 N 1.3176845 94 7 N 95 1 H 1.0193000 (min) 94 7 N 96 1 H 1.0197513 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 48 1.0897753 1.1017675 1.0799263 6 C 6 C 24 1.4234170 1.5324776 1.3810362 1 H 7 N 2 1.0195256 1.0197513 1.0193000 6 C 7 N 9 1.4590943 1.4693708 1.4520624 7 N 7 N 1 1.3176845 1.3176845 1.3176845 6 C 17 Cl 3 1.8147340 1.8180832 1.8109820 7 N 42 Mo 4 1.8685173 1.9187743 1.7343327 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 6.25 9.08 9.88 13.04 14.59 20.97 eigval : 25.99 26.88 33.45 35.06 38.29 46.44 eigval : 48.21 55.09 59.99 68.81 80.97 87.80 eigval : 91.97 93.57 103.36 105.98 108.91 120.72 eigval : 130.90 140.03 155.22 172.55 184.24 190.23 eigval : 195.48 202.58 205.13 209.80 213.66 221.36 eigval : 231.34 256.91 263.16 269.10 269.78 273.99 eigval : 280.13 293.71 296.03 303.46 319.16 322.31 eigval : 341.55 356.93 359.83 365.23 372.44 376.41 eigval : 378.20 380.56 382.53 384.59 388.00 396.94 eigval : 411.03 414.58 419.19 433.50 434.82 441.45 eigval : 453.03 471.93 477.05 487.94 502.64 527.50 eigval : 530.90 543.36 550.15 560.73 590.07 599.75 eigval : 610.56 610.60 611.18 641.63 647.33 652.56 eigval : 655.09 660.52 666.85 680.00 711.03 712.55 eigval : 714.22 764.08 775.27 784.86 802.43 810.23 eigval : 818.10 828.04 845.08 847.02 860.15 863.56 eigval : 868.35 874.63 875.94 878.20 881.80 887.77 eigval : 892.55 896.17 898.48 899.13 907.39 910.84 eigval : 911.52 914.06 917.98 919.40 927.77 930.18 eigval : 931.63 937.62 979.59 982.44 987.94 994.22 eigval : 995.27 1017.84 1019.61 1019.68 1037.52 1041.88 eigval : 1043.81 1061.74 1063.74 1071.24 1079.52 1082.87 eigval : 1090.04 1092.00 1096.53 1100.38 1102.37 1106.04 eigval : 1107.80 1107.94 1123.86 1125.83 1130.44 1142.90 eigval : 1145.03 1145.29 1155.13 1159.47 1162.78 1188.79 eigval : 1189.84 1193.25 1195.94 1196.12 1197.46 1202.66 eigval : 1204.27 1205.36 1209.98 1214.12 1215.49 1216.53 eigval : 1218.56 1218.67 1230.32 1234.36 1242.15 1248.09 eigval : 1249.69 1257.01 1263.62 1266.87 1269.72 1280.01 eigval : 1282.36 1284.42 1301.19 1307.04 1308.06 1310.74 eigval : 1321.80 1325.25 1325.51 1326.10 1328.37 1328.93 eigval : 1329.62 1330.49 1337.84 1341.57 1347.24 1404.72 eigval : 1406.36 1407.67 1413.76 1417.07 1417.52 1427.42 eigval : 1427.55 1427.70 1443.01 1449.70 1452.92 1453.78 eigval : 1456.50 1461.81 1465.29 1468.39 1479.21 1480.09 eigval : 1483.01 1487.30 1489.65 1489.98 1492.61 1493.50 eigval : 1494.96 1498.96 1505.57 1507.54 1574.74 1577.61 eigval : 1581.35 1598.34 1601.05 1604.34 2838.38 2845.51 eigval : 2854.30 2857.53 2873.09 2893.16 2901.21 2907.55 eigval : 2912.59 2928.29 2929.08 2939.13 2946.63 2948.38 eigval : 2952.88 2954.39 2962.03 2962.71 2970.33 2988.45 eigval : 2989.71 2989.75 2993.48 2993.61 2993.78 2994.96 eigval : 2996.72 2999.25 3027.10 3032.35 3034.95 3040.19 eigval : 3042.83 3044.66 3045.23 3047.35 3055.10 3057.24 eigval : 3060.04 3074.31 3075.72 3077.48 3077.66 3079.48 eigval : 3081.72 3086.40 3089.19 3089.50 3256.86 3282.42 reduced masses (amu) 1: 23.08 2: 20.59 3: 21.79 4: 23.64 5: 21.67 6: 23.89 7: 28.45 8: 26.56 9: 28.57 10: 26.37 11: 20.77 12: 18.74 13: 15.31 14: 23.18 15: 19.05 16: 17.72 17: 14.32 18: 20.37 19: 16.07 20: 13.43 21: 11.85 22: 14.37 23: 16.88 24: 18.00 25: 11.94 26: 14.17 27: 13.71 28: 16.32 29: 16.09 30: 16.32 31: 16.40 32: 11.48 33: 20.55 34: 13.83 35: 16.56 36: 15.13 37: 16.45 38: 14.20 39: 16.62 40: 7.95 41: 19.88 42: 18.56 43: 16.29 44: 4.66 45: 6.77 46: 8.00 47: 9.56 48: 10.30 49: 13.14 50: 8.23 51: 11.04 52: 11.11 53: 13.59 54: 12.14 55: 14.32 56: 10.59 57: 11.33 58: 10.51 59: 12.08 60: 10.60 61: 10.82 62: 10.55 63: 10.33 64: 11.27 65: 10.71 66: 18.68 67: 9.74 68: 9.36 69: 8.49 70: 11.07 71: 13.65 72: 11.31 73: 10.16 74: 21.96 75: 13.05 76: 12.06 77: 13.06 78: 8.45 79: 8.57 80: 10.73 81: 12.52 82: 10.37 83: 10.64 84: 10.42 85: 11.15 86: 11.16 87: 11.13 88: 13.38 89: 13.70 90: 26.02 91: 16.02 92: 13.48 93: 12.27 94: 13.07 95: 12.32 96: 11.23 97: 12.38 98: 9.86 99: 9.82 100: 10.16 101: 6.14 102: 6.49 103: 5.74 104: 6.36 105: 8.45 106: 8.49 107: 6.82 108: 4.55 109: 6.02 110: 3.64 111: 3.51 112: 9.80 113: 7.78 114: 8.96 115: 7.82 116: 5.79 117: 5.64 118: 5.53 119: 4.04 120: 4.85 121: 5.05 122: 5.21 123: 3.77 124: 3.03 125: 3.83 126: 4.09 127: 3.91 128: 8.62 129: 7.51 130: 7.85 131: 8.00 132: 7.98 133: 8.25 134: 8.64 135: 8.67 136: 8.65 137: 7.00 138: 6.96 139: 7.14 140: 6.12 141: 6.43 142: 6.25 143: 8.34 144: 7.05 145: 7.06 146: 7.27 147: 7.25 148: 7.06 149: 6.26 150: 2.38 151: 3.15 152: 2.19 153: 4.13 154: 6.44 155: 6.67 156: 2.78 157: 2.83 158: 2.68 159: 8.89 160: 9.89 161: 9.71 162: 4.28 163: 3.97 164: 2.23 165: 3.21 166: 2.23 167: 4.08 168: 4.73 169: 4.90 170: 4.57 171: 4.88 172: 4.49 173: 4.60 174: 5.07 175: 4.33 176: 4.59 177: 5.17 178: 5.84 179: 3.37 180: 7.70 181: 8.28 182: 8.18 183: 6.24 184: 5.22 185: 5.93 186: 3.55 187: 3.30 188: 3.20 189: 4.51 190: 4.08 191: 3.75 192: 3.93 193: 5.48 194: 6.20 195: 9.37 196: 7.74 197: 6.94 198: 4.77 199: 5.26 200: 8.70 201: 4.41 202: 3.93 203: 4.06 204: 3.23 205: 3.28 206: 3.48 207: 8.95 208: 9.12 209: 9.54 210: 2.35 211: 2.27 212: 2.27 213: 13.00 214: 2.59 215: 2.35 216: 2.17 217: 2.17 218: 1.93 219: 1.91 220: 2.98 221: 1.83 222: 1.93 223: 2.35 224: 1.71 225: 8.64 226: 3.52 227: 7.78 228: 9.53 229: 1.63 230: 1.62 231: 1.64 232: 1.71 233: 11.55 234: 11.56 235: 11.56 236: 11.52 237: 11.51 238: 11.53 239: 1.78 240: 1.79 241: 1.75 242: 1.77 243: 1.75 244: 1.73 245: 1.76 246: 1.75 247: 1.75 248: 1.73 249: 1.63 250: 1.65 251: 1.75 252: 1.66 253: 1.76 254: 1.73 255: 1.73 256: 1.79 257: 1.71 258: 1.47 259: 1.54 260: 1.52 261: 1.74 262: 1.74 263: 2.04 264: 2.04 265: 1.93 266: 1.72 267: 1.79 268: 1.83 269: 1.94 270: 1.95 271: 1.68 272: 1.78 273: 1.76 274: 1.42 275: 1.55 276: 1.57 277: 1.80 278: 1.78 279: 1.83 280: 1.80 281: 1.79 282: 1.83 283: 1.86 284: 1.88 285: 1.88 286: 1.88 287: 1.37 288: 2.15 IR intensities (km·mol⁻¹) 1: 0.81 2: 0.62 3: 0.42 4: 1.41 5: 0.59 6: 1.02 7: 2.15 8: 0.81 9: 2.00 10: 0.10 11: 0.90 12: 1.42 13: 0.13 14: 0.75 15: 2.86 16: 0.48 17: 0.16 18: 1.82 19: 0.01 20: 0.27 21: 0.27 22: 0.93 23: 2.09 24: 3.12 25: 1.85 26: 3.37 27: 1.32 28: 1.02 29: 0.14 30: 0.98 31: 5.05 32: 0.94 33: 2.28 34: 2.95 35: 0.79 36: 1.49 37: 3.54 38: 3.14 39: 5.94 40: 3.59 41: 2.03 42: 3.35 43: 6.74 44: 1.78 45: 2.73 46: 5.65 47: 5.03 48: 2.61 49: 0.46 50: 11.51 51: 5.77 52: 4.24 53: 6.69 54: 3.99 55: 4.22 56: 1.98 57: 1.06 58: 1.81 59: 11.45 60: 10.79 61: 13.15 62: 7.04 63: 3.11 64: 2.79 65: 5.55 66: 14.54 67: 5.12 68: 6.88 69: 6.16 70: 3.69 71: 22.65 72: 9.97 73: 4.10 74: 73.18 75: 14.76 76: 31.09 77: 19.64 78:280.55 79:228.92 80: 21.87 81: 48.74 82: 13.53 83: 3.49 84: 9.33 85: 0.13 86: 0.16 87: 0.22 88: 16.76 89: 16.49 90: 15.33 91: 6.30 92: 10.44 93: 5.61 94: 13.24 95: 2.19 96: 1.60 97: 1.51 98: 9.30 99: 9.65 100: 10.91 101: 15.66 102: 12.69 103: 11.81 104: 17.31 105: 23.49 106: 22.00 107: 13.64 108: 6.42 109: 6.57 110: 0.14 111: 0.08 112: 2.46 113: 6.33 114: 2.30 115: 1.72 116: 3.02 117: 2.42 118: 2.25 119: 1.62 120: 4.06 121: 1.31 122: 4.24 123: 1.11 124: 0.32 125: 0.32 126: 0.16 127: 0.15 128: 6.88 129: 12.29 130: 18.28 131: 27.65 132: 29.25 133: 51.29 134: 0.14 135: 0.97 136: 1.79 137: 2.79 138: 9.76 139: 10.21 140: 3.99 141: 9.27 142: 5.62 143: 12.41 144: 81.26 145: 92.70 146: 7.29 147: 15.20 148: 1.55 149: 8.61 150: 4.42 151: 3.56 152: 2.77 153: 9.38 154: 31.60 155: 13.46 156: 4.91 157: 6.77 158: 7.80 159: 59.41 160: 9.79 161: 23.65 162: 23.44 163: 18.44 164: 4.30 165: 17.39 166: 3.39 167: 25.86 168: 17.55 169: 35.39 170: 14.77 171: 26.24 172: 7.42 173: 2.04 174: 13.12 175: 1.48 176: 14.84 177: 36.06 178: 20.22 179: 22.03 180: 24.19 181: 25.85 182: 4.49 183: 2.60 184: 4.67 185: 15.38 186: 1.86 187: 0.59 188: 0.27 189: 15.06 190: 9.31 191: 30.31 192: 17.82 193: 0.71 194: 12.33 195: 3.18 196: 11.00 197: 9.32 198: 9.71 199: 7.73 200: 9.14 201: 4.51 202: 1.79 203: 1.73 204: 4.93 205: 6.03 206: 6.03 207: 0.68 208: 0.30 209: 0.25 210: 1.00 211: 0.12 212: 1.48 213:401.83 214: 7.63 215: 10.01 216: 2.32 217: 1.47 218: 2.66 219: 3.00 220: 2.17 221: 2.43 222: 2.48 223: 1.08 224: 2.40 225: 9.67 226: 7.01 227: 7.05 228: 11.58 229: 1.43 230: 1.55 231: 6.53 232: 3.00 233: 0.15 234: 0.01 235: 0.06 236: 8.75 237: 16.07 238: 16.47 239: 37.06 240: 46.34 241: 50.71 242: 41.06 243: 40.13 244: 28.54 245: 30.66 246: 30.25 247: 88.68 248: 34.56 249: 49.49 250: 26.35 251: 44.90 252: 23.81 253: 35.66 254: 5.62 255: 28.18 256:120.45 257: 10.85 258: 11.09 259: 6.98 260: 10.51 261: 35.41 262: 31.88 263: 7.07 264: 5.59 265: 6.40 266: 32.08 267: 32.33 268: 34.12 269: 26.10 270: 29.63 271: 19.47 272: 51.20 273: 35.30 274: 33.40 275: 31.15 276: 33.48 277: 37.67 278: 27.00 279: 45.94 280: 44.11 281: 14.20 282: 50.01 283: 83.04 284: 36.43 285: 46.35 286: 60.03 287: 61.55 288: 6.16 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 282 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 6.25 -2.66670 ( 0.02%) -1.67240 ( 99.98%) -1.67264 2 9.08 -2.44585 ( 0.11%) -1.56197 ( 99.89%) -1.56293 3 9.88 -2.39580 ( 0.15%) -1.53695 ( 99.85%) -1.53825 4 13.04 -2.23131 ( 0.46%) -1.45470 ( 99.54%) -1.45827 5 14.59 -2.16467 ( 0.72%) -1.42137 ( 99.28%) -1.42672 6 20.97 -1.95008 ( 3.00%) -1.31401 ( 97.00%) -1.33308 7 25.99 -1.82294 ( 6.80%) -1.25038 ( 93.20%) -1.28933 8 26.88 -1.80308 ( 7.71%) -1.24044 ( 92.29%) -1.28379 9 33.45 -1.67374 ( 16.68%) -1.17566 ( 83.32%) -1.25874 10 35.06 -1.64593 ( 19.46%) -1.16172 ( 80.54%) -1.25596 11 38.29 -1.59378 ( 25.59%) -1.13557 ( 74.41%) -1.25285 12 46.44 -1.47983 ( 42.67%) -1.07840 ( 57.33%) -1.24971 13 48.21 -1.45783 ( 46.36%) -1.06736 ( 53.64%) -1.24836 14 55.09 -1.37914 ( 59.58%) -1.02781 ( 40.42%) -1.23713 15 59.99 -1.32903 ( 67.45%) -1.00259 ( 32.55%) -1.22277 16 68.81 -1.24838 ( 78.20%) -0.96194 ( 21.80%) -1.18594 17 80.97 -1.15299 ( 87.31%) -0.91373 ( 12.69%) -1.12262 18 87.80 -1.10567 ( 90.48%) -0.88974 ( 9.52%) -1.08512 19 91.97 -1.07862 ( 91.97%) -0.87601 ( 8.03%) -1.06234 20 93.57 -1.06856 ( 92.46%) -0.87089 ( 7.54%) -1.05366 21 103.36 -1.01069 ( 94.81%) -0.84141 ( 5.19%) -1.00190 22 105.98 -0.99621 ( 95.28%) -0.83401 ( 4.72%) -0.98855 23 108.91 -0.98039 ( 95.75%) -0.82592 ( 4.25%) -0.97382 24 120.72 -0.92091 ( 97.14%) -0.79542 ( 2.86%) -0.91732 25 130.90 -0.87441 ( 97.92%) -0.77144 ( 2.08%) -0.87226 26 140.03 -0.83586 ( 98.40%) -0.75147 ( 1.60%) -0.83451 27 155.22 -0.77735 ( 98.93%) -0.72096 ( 1.07%) -0.77675 28 172.55 -0.71780 ( 99.30%) -0.68960 ( 0.70%) -0.71761 29 184.24 -0.68126 ( 99.46%) -0.67018 ( 0.54%) -0.68120 30 190.23 -0.66355 ( 99.53%) -0.66070 ( 0.47%) -0.66354 31 195.48 -0.64854 ( 99.57%) -0.65264 ( 0.43%) -0.64855 32 202.58 -0.62897 ( 99.63%) -0.64208 ( 0.37%) -0.62902 33 205.13 -0.62210 ( 99.65%) -0.63836 ( 0.35%) -0.62216 34 209.80 -0.60983 ( 99.68%) -0.63169 ( 0.32%) -0.60990 35 213.66 -0.59993 ( 99.70%) -0.62630 ( 0.30%) -0.60001 36 221.36 -0.58077 ( 99.74%) -0.61580 ( 0.26%) -0.58086 37 231.34 -0.55709 ( 99.78%) -0.60274 ( 0.22%) -0.55719 38 256.91 -0.50169 ( 99.86%) -0.57169 ( 0.14%) -0.50179 39 263.16 -0.48917 ( 99.87%) -0.56456 ( 0.13%) -0.48927 40 269.10 -0.47762 ( 99.88%) -0.55795 ( 0.12%) -0.47772 41 269.78 -0.47634 ( 99.88%) -0.55721 ( 0.12%) -0.47643 42 273.99 -0.46836 ( 99.89%) -0.55262 ( 0.11%) -0.46845 43 280.13 -0.45702 ( 99.90%) -0.54605 ( 0.10%) -0.45711 44 293.71 -0.43306 ( 99.92%) -0.53203 ( 0.08%) -0.43315 45 296.03 -0.42910 ( 99.92%) -0.52970 ( 0.08%) -0.42919 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.133E+26 28703.093 167.070 184.666 ROT 0.107E+09 888.752 2.981 39.714 INT 0.142E+34 29591.845 170.051 224.380 TR 0.206E+29 1481.254 4.968 45.778 TOT 31073.0992 175.0191 270.1581 1130.3414 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.495181E-01 0.838690E+00 0.128361E+00 0.710329E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -135.038862760290 Eh :: ::.................................................:: :: total energy -135.749192132861 Eh :: :: zero point energy 0.789172061983 Eh :: :: G(RRHO) w/o ZPVE -0.078842689412 Eh :: :: G(RRHO) contrib. 0.710329372570 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -135.749192132861 Eh | | TOTAL ENTHALPY -134.910501935322 Eh | | TOTAL FREE ENERGY -135.038862760290 Eh | | GRADIENT NORM 0.000513022619 Eh/α | | HOMO-LUMO GAP 2.574297342408 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:20.385 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 40.510 sec * cpu-time: 0 d, 0 h, 5 min, 21.013 sec * ratio c/w: 7.924 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.127 sec * cpu-time: 0 d, 0 h, 0 min, 1.012 sec * ratio c/w: 7.963 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.241 sec * cpu-time: 0 d, 0 h, 1 min, 5.839 sec * ratio c/w: 7.989 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 31.908 sec * cpu-time: 0 d, 0 h, 4 min, 12.486 sec * ratio c/w: 7.913 speedup