----------------------------------------------------------- | ===================== | | 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 12:30:04.158 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 12 ######################################################################## [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 ................................................... : SETUP : :.................................................: : # basis functions 261 : : # atomic orbitals 260 : : # shells 146 : : # electrons 287 : : 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 -162.3440117 -0.162344E+03 0.736E+00 1.43 0.0 T 2 -161.4721387 0.871873E+00 0.104E+01 0.01 1.0 T 3 -163.7386938 -0.226656E+01 0.301E+00 0.29 1.0 T 4 -163.8305091 -0.918154E-01 0.266E+00 1.00 1.0 T 5 -163.9423169 -0.111808E+00 0.172E+00 0.23 1.0 T 6 -163.9101919 0.321250E-01 0.124E+00 0.11 1.0 T 7 -163.9619219 -0.517300E-01 0.112E+00 0.47 1.0 T 8 -163.9592609 0.266102E-02 0.661E-01 0.50 1.0 T 9 -163.9687390 -0.947813E-02 0.126E-01 0.33 1.0 T 10 -163.9689705 -0.231501E-03 0.648E-02 0.26 1.0 T 11 -163.9690213 -0.507763E-04 0.482E-02 0.25 1.0 T 12 -163.9690329 -0.116525E-04 0.281E-02 0.25 1.0 T 13 -163.9690323 0.641593E-06 0.305E-02 0.25 1.0 T 14 -163.9690455 -0.132558E-04 0.669E-03 0.25 1.6 T 15 -163.9690461 -0.565107E-06 0.435E-03 0.25 2.4 T 16 -163.9690462 -0.855051E-07 0.262E-03 0.25 4.0 T 17 -163.9690463 -0.826936E-07 0.964E-04 0.25 10.9 T 18 -163.9690463 -0.878890E-08 0.293E-04 0.25 35.9 T *** convergence criteria satisfied after 18 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8422012 -22.9175 ... ... ... ... 138 2.0000 -0.4020310 -10.9398 139 2.0000 -0.3993659 -10.8673 140 2.0000 -0.3960290 -10.7765 141 2.0000 -0.3900768 -10.6145 142 2.0000 -0.3866167 -10.5204 143 2.0000 -0.3704583 -10.0807 144 0.9924 -0.3236410 -8.8067 (HOMO) 145 0.0076 -0.3143940 -8.5551 (LUMO) 146 0.0000 -0.3047675 -8.2931 147 -0.3016269 -8.2077 148 -0.2980615 -8.1107 149 -0.2868082 -7.8044 ... ... ... 260 1.4934266 40.6382 ------------------------------------------------------------- HL-Gap 0.0092470 Eh 0.2516 eV Fermi-level -0.3330336 Eh -9.0623 eV SCC (total) 0 d, 0 h, 0 min, 0.268 sec SCC setup ... 0 min, 0.003 sec ( 1.200%) Dispersion ... 0 min, 0.003 sec ( 1.053%) classical contributions ... 0 min, 0.000 sec ( 0.076%) integral evaluation ... 0 min, 0.012 sec ( 4.393%) iterations ... 0 min, 0.209 sec ( 77.847%) molecular gradient ... 0 min, 0.040 sec ( 14.906%) printout ... 0 min, 0.001 sec ( 0.503%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -162.106904143813 Eh :: :: total w/o Gsasa/hb -162.066169301650 Eh :: :: gradient norm 0.092964139873 Eh/a0 :: :: HOMO-LUMO gap 0.251623766285 eV :: ::.................................................:: :: SCC energy -163.969046274123 Eh :: :: -> isotropic ES 0.386121947976 Eh :: :: -> anisotropic ES -0.017984728615 Eh :: :: -> anisotropic XC 0.059866293645 Eh :: :: -> dispersion -0.134026806702 Eh :: :: -> Gsolv -0.109510833427 Eh :: :: -> Gelec -0.068775991264 Eh :: :: -> Gsasa -0.045258722035 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.855428753956 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 270 : : ANC micro-cycles 20 : : degrees of freedom 264 : :.................................................: : 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 1.0002183539620568E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010088 0.010107 0.010315 0.010374 0.010442 0.010514 0.010750 0.010836 0.010932 0.011112 0.011227 Highest eigenvalues 2.093157 2.098895 2.103289 2.223809 2.225333 2.241805 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -163.9690463 -0.163969E+03 0.326E-04 0.25 0.0 T 2 -163.9690463 0.689820E-08 0.978E-04 0.25 10.8 T 3 -163.9690463 -0.784070E-08 0.964E-05 0.25 109.4 T SCC iter. ... 0 min, 0.036 sec gradient ... 0 min, 0.039 sec * total energy : -162.1069041 Eh change -0.1470909E-08 Eh gradient norm : 0.0929653 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4092385 α lambda -0.1918717E-01 maximum displ.: 0.1483523 α in ANC's #59, #31, #66, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -164.0606404 -0.164061E+03 0.397E-01 0.17 0.0 T 2 -164.0371123 0.235281E-01 0.140E+00 0.56 1.0 T 3 -164.0615112 -0.243989E-01 0.415E-01 0.35 1.0 T 4 -164.0650412 -0.353000E-02 0.139E-01 0.23 1.0 T 5 -164.0626795 0.236170E-02 0.364E-01 0.18 1.0 T 6 -164.0650311 -0.235162E-02 0.510E-02 0.24 1.0 T 7 -164.0651286 -0.975548E-04 0.442E-02 0.25 1.0 T 8 -164.0651537 -0.250810E-04 0.226E-02 0.24 1.0 T 9 -164.0651609 -0.714151E-05 0.101E-02 0.24 1.0 T 10 -164.0651622 -0.131395E-05 0.234E-03 0.24 4.5 T 11 -164.0651622 -0.608520E-07 0.943E-04 0.24 11.2 T 12 -164.0651622 -0.596177E-08 0.436E-04 0.24 24.2 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.040 sec * total energy : -162.1203705 Eh change -0.1346636E-01 Eh gradient norm : 0.0378601 Eh/α predicted -0.1121118E-01 ( -16.75%) displ. norm : 0.4803700 α lambda -0.8316662E-02 maximum displ.: 0.1770811 α in ANC's #31, #59, #48, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -164.1204355 -0.164120E+03 0.257E-01 0.24 0.0 T 2 -164.1100385 0.103971E-01 0.924E-01 0.45 1.0 T 3 -164.1211075 -0.110690E-01 0.237E-01 0.33 1.0 T 4 -164.1224404 -0.133290E-02 0.739E-02 0.27 1.0 T 5 -164.1221011 0.339284E-03 0.138E-01 0.25 1.0 T 6 -164.1224615 -0.360342E-03 0.298E-02 0.28 1.0 T 7 -164.1224739 -0.124518E-04 0.115E-02 0.28 1.0 T 8 -164.1224776 -0.372797E-05 0.368E-03 0.27 2.9 T 9 -164.1224774 0.186737E-06 0.419E-03 0.27 2.5 T 10 -164.1224777 -0.262049E-06 0.118E-03 0.27 9.0 T 11 -164.1224777 -0.139511E-07 0.444E-04 0.27 23.8 T 12 -164.1224777 -0.400058E-08 0.183E-04 0.27 57.5 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.040 sec * total energy : -162.1257951 Eh change -0.5424553E-02 Eh gradient norm : 0.0183689 Eh/α predicted -0.5117888E-02 ( -5.65%) displ. norm : 0.5314410 α lambda -0.4512802E-02 maximum displ.: 0.1517408 α in ANC's #24, #14, #26, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -164.1356095 -0.164136E+03 0.430E-01 0.21 0.0 T 2 -164.1130899 0.225196E-01 0.155E+00 0.51 1.0 T 3 -164.1369483 -0.238584E-01 0.385E-01 0.33 1.0 T 4 -164.1397044 -0.275614E-02 0.103E-01 0.26 1.0 T 5 -164.1387364 0.968085E-03 0.254E-01 0.22 1.0 T 6 -164.1397276 -0.991251E-03 0.291E-02 0.26 1.0 T 7 -164.1397338 -0.617652E-05 0.252E-02 0.26 1.0 T 8 -164.1397459 -0.120824E-04 0.728E-03 0.26 1.4 T 9 -164.1397466 -0.718088E-06 0.411E-03 0.26 2.6 T 10 -164.1397468 -0.208198E-06 0.218E-03 0.26 4.8 T 11 -164.1397469 -0.696324E-07 0.743E-04 0.26 14.2 T 12 -164.1397469 -0.106314E-07 0.374E-04 0.26 28.2 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.039 sec * total energy : -162.1270424 Eh change -0.1247294E-02 Eh gradient norm : 0.0324869 Eh/α predicted -0.2893696E-02 ( 132.00%) displ. norm : 0.4341149 α lambda -0.4993825E-02 maximum displ.: 0.2040920 α in ANC's #31, #14, #25, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -164.1321047 -0.164132E+03 0.195E-01 0.28 0.0 T 2 -164.1305052 0.159951E-02 0.461E-01 0.34 1.0 T 3 -164.1324474 -0.194217E-02 0.992E-02 0.29 1.0 T 4 -164.1324634 -0.160308E-04 0.734E-02 0.29 1.0 T 5 -164.1324784 -0.150351E-04 0.256E-02 0.29 1.0 T 6 -164.1324868 -0.834664E-05 0.798E-03 0.29 1.3 T 7 -164.1324873 -0.571730E-06 0.674E-03 0.29 1.6 T 8 -164.1324883 -0.931932E-06 0.402E-03 0.29 2.6 T 9 -164.1324884 -0.120684E-06 0.227E-03 0.29 4.6 T 10 -164.1324884 -0.385518E-08 0.170E-03 0.29 6.2 T 11 -164.1324885 -0.751334E-07 0.397E-04 0.29 26.5 T 12 -164.1324885 -0.290393E-08 0.191E-04 0.29 55.2 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.040 sec * total energy : -162.1298271 Eh change -0.2784778E-02 Eh gradient norm : 0.0182877 Eh/α predicted -0.2967478E-02 ( 6.56%) displ. norm : 0.3482849 α lambda -0.1708851E-02 maximum displ.: 0.1322223 α in ANC's #14, #13, #24, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -164.1275678 -0.164128E+03 0.102E-01 0.29 0.0 T 2 -164.1270445 0.523316E-03 0.259E-01 0.32 1.0 T 3 -164.1276469 -0.602432E-03 0.506E-02 0.30 1.0 T 4 -164.1276458 0.110956E-05 0.457E-02 0.30 1.0 T 5 -164.1276430 0.285738E-05 0.305E-02 0.30 1.0 T 6 -164.1276559 -0.129600E-04 0.372E-03 0.30 2.8 T 7 -164.1276562 -0.233575E-06 0.307E-03 0.30 3.4 T 8 -164.1276563 -0.184346E-06 0.117E-03 0.30 9.0 T 9 -164.1276563 0.193137E-07 0.966E-04 0.30 10.9 T 10 -164.1276563 -0.262071E-07 0.525E-04 0.30 20.1 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.040 sec * total energy : -162.1311031 Eh change -0.1275921E-02 Eh gradient norm : 0.0114607 Eh/α predicted -0.9580750E-03 ( -24.91%) displ. norm : 0.5434672 α lambda -0.1702445E-02 maximum displ.: 0.2123132 α in ANC's #14, #13, #24, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -164.1224569 -0.164122E+03 0.207E-01 0.26 0.0 T 2 -164.1182536 0.420327E-02 0.700E-01 0.36 1.0 T 3 -164.1228695 -0.461591E-02 0.116E-01 0.30 1.0 T 4 -164.1230540 -0.184463E-03 0.657E-02 0.28 1.0 T 5 -164.1229475 0.106449E-03 0.919E-02 0.28 1.0 T 6 -164.1230792 -0.131668E-03 0.119E-02 0.29 1.0 T 7 -164.1230827 -0.350848E-05 0.649E-03 0.29 1.6 T 8 -164.1230832 -0.503502E-06 0.359E-03 0.29 2.9 T 9 -164.1230833 -0.119402E-06 0.107E-03 0.29 9.8 T 10 -164.1230833 -0.953892E-08 0.534E-04 0.29 19.7 T 11 -164.1230833 -0.299613E-08 0.439E-04 0.29 24.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.040 sec * total energy : -162.1322885 Eh change -0.1185412E-02 Eh gradient norm : 0.0114092 Eh/α predicted -0.1102638E-02 ( -6.98%) displ. norm : 0.4384483 α lambda -0.9234568E-03 maximum displ.: 0.2033834 α in ANC's #14, #13, #17, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -164.1249378 -0.164125E+03 0.142E-01 0.26 0.0 T 2 -164.1228124 0.212541E-02 0.482E-01 0.33 1.0 T 3 -164.1251223 -0.230984E-02 0.814E-02 0.29 1.0 T 4 -164.1251901 -0.678099E-04 0.619E-02 0.27 1.0 T 5 -164.1251844 0.568348E-05 0.587E-02 0.27 1.0 T 6 -164.1252365 -0.520993E-04 0.109E-02 0.28 1.0 T 7 -164.1252400 -0.348901E-05 0.262E-03 0.28 4.0 T 8 -164.1252401 -0.962852E-07 0.176E-03 0.28 6.0 T 9 -164.1252401 -0.927429E-08 0.128E-03 0.28 8.2 T 10 -164.1252401 -0.174772E-07 0.314E-04 0.28 33.6 T 11 -164.1252401 0.110759E-09 0.325E-04 0.28 32.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.040 sec * total energy : -162.1329250 Eh change -0.6365395E-03 Eh gradient norm : 0.0090316 Eh/α predicted -0.5504930E-03 ( -13.52%) displ. norm : 0.4636509 α lambda -0.7341262E-03 maximum displ.: 0.2288373 α in ANC's #13, #14, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -164.1264757 -0.164126E+03 0.159E-01 0.25 0.0 T 2 -164.1239077 0.256800E-02 0.511E-01 0.33 1.0 T 3 -164.1267320 -0.282430E-02 0.914E-02 0.29 1.0 T 4 -164.1268440 -0.111955E-03 0.531E-02 0.27 1.0 T 5 -164.1268111 0.328924E-04 0.570E-02 0.27 1.0 T 6 -164.1268602 -0.490725E-04 0.146E-02 0.28 1.0 T 7 -164.1268659 -0.567519E-05 0.235E-03 0.27 4.5 T 8 -164.1268659 -0.231105E-07 0.146E-03 0.27 7.2 T 9 -164.1268659 -0.163548E-07 0.155E-03 0.27 6.8 T 10 -164.1268659 -0.250976E-07 0.396E-04 0.27 26.6 T 11 -164.1268659 -0.188504E-08 0.218E-04 0.27 48.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.040 sec * total energy : -162.1333653 Eh change -0.4403020E-03 Eh gradient norm : 0.0119793 Eh/α predicted -0.4459758E-03 ( 1.29%) displ. norm : 0.3688719 α lambda -0.7009207E-03 maximum displ.: 0.1731361 α in ANC's #13, #14, #17, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -164.1342569 -0.164134E+03 0.883E-02 0.26 0.0 T 2 -164.1340261 0.230799E-03 0.172E-01 0.29 1.0 T 3 -164.1343002 -0.274103E-03 0.486E-02 0.27 1.0 T 4 -164.1342430 0.572274E-04 0.575E-02 0.26 1.0 T 5 -164.1343022 -0.592553E-04 0.142E-02 0.27 1.0 T 6 -164.1343043 -0.207348E-05 0.619E-03 0.27 1.7 T 7 -164.1343049 -0.595683E-06 0.191E-03 0.27 5.5 T 8 -164.1343049 0.302060E-08 0.114E-03 0.27 9.2 T 9 -164.1343049 0.100308E-07 0.112E-03 0.27 9.4 T 10 -164.1343049 -0.304315E-07 0.423E-04 0.27 24.9 T 11 -164.1343049 -0.450135E-08 0.186E-04 0.27 56.6 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.040 sec * total energy : -162.1337756 Eh change -0.4102905E-03 Eh gradient norm : 0.0075886 Eh/α predicted -0.3981492E-03 ( -2.96%) displ. norm : 0.3229352 α lambda -0.4401077E-03 maximum displ.: 0.1508897 α in ANC's #13, #14, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -164.1336702 -0.164134E+03 0.810E-02 0.27 0.0 T 2 -164.1336113 0.588769E-04 0.934E-02 0.28 1.0 T 3 -164.1336649 -0.535776E-04 0.762E-02 0.27 1.0 T 4 -164.1336952 -0.302969E-04 0.516E-02 0.27 1.0 T 5 -164.1337012 -0.599627E-05 0.135E-02 0.27 1.0 T 6 -164.1337030 -0.186640E-05 0.565E-03 0.27 1.9 T 7 -164.1337036 -0.526844E-06 0.191E-03 0.27 5.5 T 8 -164.1337036 -0.213725E-07 0.103E-03 0.27 10.3 T 9 -164.1337036 0.123999E-07 0.856E-04 0.27 12.3 T 10 -164.1337036 -0.121487E-07 0.675E-04 0.27 15.6 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.040 sec * total energy : -162.1340854 Eh change -0.3098087E-03 Eh gradient norm : 0.0065450 Eh/α predicted -0.2430059E-03 ( -21.56%) displ. norm : 0.3422192 α lambda -0.3623946E-03 maximum displ.: 0.1291803 α in ANC's #13, #14, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -164.1319667 -0.164132E+03 0.817E-02 0.27 0.0 T 2 -164.1319101 0.565834E-04 0.102E-01 0.28 1.0 T 3 -164.1319653 -0.552515E-04 0.672E-02 0.27 1.0 T 4 -164.1319770 -0.116926E-04 0.607E-02 0.27 1.0 T 5 -164.1319879 -0.109006E-04 0.935E-03 0.27 1.1 T 6 -164.1319891 -0.118174E-05 0.517E-03 0.27 2.0 T 7 -164.1319895 -0.349232E-06 0.150E-03 0.27 7.0 T 8 -164.1319895 -0.626181E-08 0.955E-04 0.27 11.0 T 9 -164.1319895 0.558032E-08 0.819E-04 0.27 12.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -162.1343346 Eh change -0.2492299E-03 Eh gradient norm : 0.0056246 Eh/α predicted -0.2024200E-03 ( -18.78%) displ. norm : 0.2707131 α lambda -0.2148885E-03 maximum displ.: 0.1105422 α in ANC's #12, #14, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -164.1313559 -0.164131E+03 0.593E-02 0.27 0.0 T 2 -164.1313461 0.981855E-05 0.644E-02 0.27 1.0 T 3 -164.1313597 -0.136557E-04 0.357E-02 0.27 1.0 T 4 -164.1313502 0.952857E-05 0.466E-02 0.27 1.0 T 5 -164.1313635 -0.132905E-04 0.763E-03 0.27 1.4 T 6 -164.1313639 -0.442291E-06 0.220E-03 0.27 4.8 T 7 -164.1313639 -0.205535E-07 0.153E-03 0.27 6.9 T 8 -164.1313640 -0.113775E-07 0.672E-04 0.27 15.7 T 9 -164.1313640 -0.971966E-09 0.325E-04 0.27 32.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -162.1344828 Eh change -0.1481431E-03 Eh gradient norm : 0.0051791 Eh/α predicted -0.1153189E-03 ( -22.16%) displ. norm : 0.2760752 α lambda -0.1752781E-03 maximum displ.: 0.1149694 α in ANC's #12, #14, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -164.1311580 -0.164131E+03 0.569E-02 0.26 0.0 T 2 -164.1311047 0.533754E-04 0.952E-02 0.27 1.0 T 3 -164.1311631 -0.584580E-04 0.384E-02 0.26 1.0 T 4 -164.1311614 0.172491E-05 0.370E-02 0.27 1.0 T 5 -164.1311670 -0.558439E-05 0.953E-03 0.26 1.1 T 6 -164.1311679 -0.955686E-06 0.173E-03 0.26 6.1 T 7 -164.1311679 -0.215644E-07 0.102E-03 0.26 10.3 T 8 -164.1311680 -0.996653E-08 0.532E-04 0.26 19.8 T 9 -164.1311680 -0.171039E-08 0.276E-04 0.26 38.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -162.1345935 Eh change -0.1107570E-03 Eh gradient norm : 0.0052691 Eh/α predicted -0.9432268E-04 ( -14.84%) displ. norm : 0.3348368 α lambda -0.1886480E-03 maximum displ.: 0.1261757 α in ANC's #14, #12, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -164.1303655 -0.164130E+03 0.869E-02 0.25 0.0 T 2 -164.1298624 0.503109E-03 0.251E-01 0.28 1.0 T 3 -164.1304199 -0.557526E-03 0.380E-02 0.26 1.0 T 4 -164.1304001 0.198411E-04 0.484E-02 0.25 1.0 T 5 -164.1304221 -0.220185E-04 0.210E-02 0.25 1.0 T 6 -164.1304278 -0.567725E-05 0.434E-03 0.26 2.4 T 7 -164.1304281 -0.333923E-06 0.199E-03 0.26 5.3 T 8 -164.1304282 -0.222886E-07 0.820E-04 0.26 12.9 T 9 -164.1304281 0.535258E-08 0.801E-04 0.26 13.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -162.1346913 Eh change -0.9774241E-04 Eh gradient norm : 0.0070748 Eh/α predicted -0.1049020E-03 ( 7.32%) displ. norm : 0.1819028 α lambda -0.1490735E-03 maximum displ.: 0.0668053 α in ANC's #3, #2, #13, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -164.1342724 -0.164134E+03 0.406E-02 0.25 0.0 T 2 -164.1342350 0.374346E-04 0.854E-02 0.26 1.0 T 3 -164.1342781 -0.430638E-04 0.241E-02 0.25 1.0 T 4 -164.1342792 -0.109172E-05 0.181E-02 0.25 1.0 T 5 -164.1342787 0.462874E-06 0.960E-03 0.25 1.1 T 6 -164.1342800 -0.128370E-05 0.222E-03 0.25 4.7 T 7 -164.1342800 -0.541648E-07 0.110E-03 0.25 9.6 T 8 -164.1342800 -0.367911E-08 0.378E-04 0.25 27.9 T 9 -164.1342800 -0.179577E-08 0.195E-04 0.25 54.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -162.1347915 Eh change -0.1001972E-03 Eh gradient norm : 0.0055860 Eh/α predicted -0.7700402E-04 ( -23.15%) displ. norm : 0.2995059 α lambda -0.1640443E-03 maximum displ.: 0.1178568 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -164.1332719 -0.164133E+03 0.734E-02 0.23 0.0 T 2 -164.1328679 0.404046E-03 0.224E-01 0.26 1.0 T 3 -164.1333145 -0.446578E-03 0.300E-02 0.25 1.0 T 4 -164.1332729 0.415386E-04 0.503E-02 0.23 1.0 T 5 -164.1333187 -0.458232E-04 0.146E-02 0.24 1.0 T 6 -164.1333223 -0.351847E-05 0.603E-03 0.24 1.7 T 7 -164.1333231 -0.803478E-06 0.208E-03 0.24 5.1 T 8 -164.1333232 -0.901056E-07 0.113E-03 0.24 9.3 T 9 -164.1333232 -0.144292E-07 0.495E-04 0.24 21.3 T 10 -164.1333232 -0.183607E-08 0.208E-04 0.24 50.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.040 sec * total energy : -162.1349036 Eh change -0.1120971E-03 Eh gradient norm : 0.0044165 Eh/α predicted -0.8938081E-04 ( -20.26%) displ. norm : 0.2937239 α lambda -0.1324716E-03 maximum displ.: 0.1180551 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -164.1336764 -0.164134E+03 0.598E-02 0.23 0.0 T 2 -164.1335500 0.126452E-03 0.129E-01 0.25 1.0 T 3 -164.1336939 -0.143933E-03 0.371E-02 0.24 1.0 T 4 -164.1336932 0.693300E-06 0.292E-02 0.24 1.0 T 5 -164.1336951 -0.190742E-05 0.163E-02 0.24 1.0 T 6 -164.1336976 -0.246979E-05 0.405E-03 0.24 2.6 T 7 -164.1336979 -0.323664E-06 0.150E-03 0.24 7.0 T 8 -164.1336980 -0.302672E-07 0.756E-04 0.24 13.9 T 9 -164.1336980 -0.267244E-08 0.426E-04 0.24 24.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -162.1350007 Eh change -0.9716217E-04 Eh gradient norm : 0.0042822 Eh/α predicted -0.7195171E-04 ( -25.95%) displ. norm : 0.3418338 α lambda -0.1263201E-03 maximum displ.: 0.1413052 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -164.1315197 -0.164132E+03 0.670E-02 0.23 0.0 T 2 -164.1314319 0.878694E-04 0.115E-01 0.24 1.0 T 3 -164.1315319 -0.999998E-04 0.495E-02 0.23 1.0 T 4 -164.1315362 -0.434866E-05 0.390E-02 0.23 1.0 T 5 -164.1315397 -0.348876E-05 0.158E-02 0.23 1.0 T 6 -164.1315428 -0.306988E-05 0.467E-03 0.23 2.3 T 7 -164.1315431 -0.328392E-06 0.163E-03 0.23 6.5 T 8 -164.1315431 -0.185679E-07 0.934E-04 0.23 11.3 T 9 -164.1315431 -0.648157E-09 0.578E-04 0.23 18.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -162.1350936 Eh change -0.9285407E-04 Eh gradient norm : 0.0041495 Eh/α predicted -0.7054228E-04 ( -24.03%) displ. norm : 0.3230900 α lambda -0.1117279E-03 maximum displ.: 0.1400911 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -164.1313058 -0.164131E+03 0.619E-02 0.24 0.0 T 2 -164.1312306 0.751874E-04 0.115E-01 0.23 1.0 T 3 -164.1313147 -0.841130E-04 0.411E-02 0.24 1.0 T 4 -164.1313168 -0.203549E-05 0.364E-02 0.23 1.0 T 5 -164.1313204 -0.357994E-05 0.125E-02 0.23 1.0 T 6 -164.1313222 -0.184112E-05 0.309E-03 0.24 3.4 T 7 -164.1313222 -0.493177E-07 0.142E-03 0.24 7.4 T 8 -164.1313223 -0.104781E-07 0.869E-04 0.24 12.1 T 9 -164.1313223 -0.478752E-08 0.400E-04 0.24 26.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -162.1351766 Eh change -0.8300078E-04 Eh gradient norm : 0.0039138 Eh/α predicted -0.6169950E-04 ( -25.66%) displ. norm : 0.3260085 α lambda -0.9940198E-04 maximum displ.: 0.1512462 α in ANC's #2, #3, #4, ... * RMSD in coord.: 0.5375503 α energy gain -0.2827244E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0005797679716178E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010099 0.010143 0.010369 0.010420 0.010464 0.010700 0.010830 0.010990 0.011178 0.011254 0.011473 Highest eigenvalues 2.169837 2.179007 2.186628 2.288629 2.321634 2.335281 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -164.1300578 -0.164130E+03 0.590E-02 0.24 0.0 T 2 -164.1300164 0.413206E-04 0.901E-02 0.23 1.0 T 3 -164.1300594 -0.429508E-04 0.426E-02 0.24 1.0 T 4 -164.1300593 0.100474E-06 0.432E-02 0.24 1.0 T 5 -164.1300674 -0.811601E-05 0.730E-03 0.24 1.4 T 6 -164.1300681 -0.703592E-06 0.279E-03 0.24 3.8 T 7 -164.1300681 -0.382608E-07 0.129E-03 0.24 8.1 T 8 -164.1300681 -0.735344E-08 0.780E-04 0.24 13.5 T 9 -164.1300682 -0.329041E-08 0.385E-04 0.24 27.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.040 sec * total energy : -162.1352513 Eh change -0.7469000E-04 Eh gradient norm : 0.0037469 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0436317 α lambda -0.4407860E-04 maximum displ.: 0.0181154 α in ANC's #2, #13, #3, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -164.1319918 -0.164132E+03 0.176E-02 0.24 0.0 T 2 -164.1319767 0.151293E-04 0.419E-02 0.24 1.0 T 3 -164.1319953 -0.185644E-04 0.105E-02 0.24 1.0 T 4 -164.1319957 -0.437844E-06 0.814E-03 0.24 1.3 T 5 -164.1319956 0.582265E-07 0.372E-03 0.24 2.8 T 6 -164.1319960 -0.348533E-06 0.158E-03 0.24 6.7 T 7 -164.1319960 -0.315062E-07 0.132E-03 0.24 8.0 T 8 -164.1319960 -0.267790E-07 0.363E-04 0.24 29.0 T 9 -164.1319960 -0.181757E-09 0.314E-04 0.24 33.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -162.1352895 Eh change -0.3826432E-04 Eh gradient norm : 0.0020317 Eh/α predicted -0.2378229E-04 ( -37.85%) displ. norm : 0.1409731 α lambda -0.9426556E-04 maximum displ.: 0.0611931 α in ANC's #2, #9, #13, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -164.1349155 -0.164135E+03 0.517E-02 0.26 0.0 T 2 -164.1346721 0.243377E-03 0.154E-01 0.24 1.0 T 3 -164.1349482 -0.276071E-03 0.261E-02 0.25 1.0 T 4 -164.1349503 -0.207772E-05 0.233E-02 0.25 1.0 T 5 -164.1349480 0.225673E-05 0.142E-02 0.25 1.0 T 6 -164.1349553 -0.730444E-05 0.364E-03 0.25 2.9 T 7 -164.1349555 -0.223582E-06 0.254E-03 0.25 4.2 T 8 -164.1349556 -0.572643E-07 0.123E-03 0.25 8.6 T 9 -164.1349556 -0.235664E-07 0.730E-04 0.25 14.4 T 10 -164.1349556 -0.105539E-07 0.280E-04 0.25 37.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -162.1353218 Eh change -0.3226006E-04 Eh gradient norm : 0.0038147 Eh/α predicted -0.4807053E-04 ( 49.01%) displ. norm : 0.1572443 α lambda -0.1154128E-03 maximum displ.: 0.0690334 α in ANC's #2, #9, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -164.1358037 -0.164136E+03 0.504E-02 0.26 0.0 T 2 -164.1357763 0.274116E-04 0.770E-02 0.25 1.0 T 3 -164.1358327 -0.563546E-04 0.239E-02 0.25 1.0 T 4 -164.1358325 0.175787E-06 0.153E-02 0.25 1.0 T 5 -164.1358344 -0.184655E-05 0.577E-03 0.25 1.8 T 6 -164.1358344 -0.376126E-07 0.778E-03 0.25 1.4 T 7 -164.1358351 -0.674636E-06 0.191E-03 0.25 5.5 T 8 -164.1358351 -0.109355E-07 0.116E-03 0.25 9.1 T 9 -164.1358351 -0.631786E-08 0.751E-04 0.25 14.0 T 10 -164.1358351 -0.816277E-08 0.397E-04 0.25 26.5 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.040 sec * total energy : -162.1353410 Eh change -0.1922347E-04 Eh gradient norm : 0.0055117 Eh/α predicted -0.5913335E-04 ( 207.61%) displ. norm : 0.0306850 α lambda -0.6432820E-04 maximum displ.: 0.0096376 α in ANC's #25, #27, #13, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -164.1343263 -0.164134E+03 0.181E-02 0.25 0.0 T 2 -164.1343196 0.675626E-05 0.347E-02 0.25 1.0 T 3 -164.1343306 -0.110344E-04 0.834E-03 0.25 1.3 T 4 -164.1343303 0.260522E-06 0.115E-02 0.25 1.0 T 5 -164.1343310 -0.706824E-06 0.371E-03 0.25 2.8 T 6 -164.1343312 -0.198993E-06 0.137E-03 0.25 7.7 T 7 -164.1343313 -0.794273E-08 0.138E-03 0.25 7.6 T 8 -164.1343313 -0.316267E-07 0.316E-04 0.25 33.4 T 9 -164.1343313 0.185366E-08 0.352E-04 0.25 30.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -162.1353853 Eh change -0.4423167E-04 Eh gradient norm : 0.0025513 Eh/α predicted -0.3219678E-04 ( -27.21%) displ. norm : 0.0846546 α lambda -0.4331728E-04 maximum displ.: 0.0445852 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -164.1331508 -0.164133E+03 0.156E-02 0.25 0.0 T 2 -164.1331506 0.244774E-06 0.140E-02 0.25 1.0 T 3 -164.1331510 -0.418859E-06 0.129E-02 0.25 1.0 T 4 -164.1331511 -0.905964E-07 0.672E-03 0.25 1.6 T 5 -164.1331514 -0.327419E-06 0.472E-03 0.25 2.2 T 6 -164.1331516 -0.239747E-06 0.802E-04 0.25 13.1 T 7 -164.1331516 0.249742E-09 0.627E-04 0.25 16.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.040 sec * total energy : -162.1354186 Eh change -0.3336994E-04 Eh gradient norm : 0.0010695 Eh/α predicted -0.2181541E-04 ( -34.63%) displ. norm : 0.2766483 α lambda -0.5210974E-04 maximum displ.: 0.1428182 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -164.1314021 -0.164131E+03 0.478E-02 0.25 0.0 T 2 -164.1314025 -0.397990E-06 0.332E-02 0.25 1.0 T 3 -164.1313886 0.138675E-04 0.537E-02 0.26 1.0 T 4 -164.1314003 -0.117183E-04 0.239E-02 0.25 1.0 T 5 -164.1314048 -0.447110E-05 0.575E-03 0.25 1.8 T 6 -164.1314051 -0.273550E-06 0.127E-03 0.25 8.3 T 7 -164.1314051 -0.412129E-08 0.112E-03 0.25 9.4 T 8 -164.1314051 -0.131254E-07 0.466E-04 0.25 22.6 T 9 -164.1314051 0.182015E-08 0.453E-04 0.25 23.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -162.1354704 Eh change -0.5180315E-04 Eh gradient norm : 0.0029554 Eh/α predicted -0.2694236E-04 ( -47.99%) displ. norm : 0.1599450 α lambda -0.3752818E-04 maximum displ.: 0.0847832 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -164.1318198 -0.164132E+03 0.290E-02 0.26 0.0 T 2 -164.1318116 0.825114E-05 0.399E-02 0.25 1.0 T 3 -164.1318193 -0.771660E-05 0.232E-02 0.26 1.0 T 4 -164.1318202 -0.902932E-06 0.148E-02 0.26 1.0 T 5 -164.1318218 -0.159026E-05 0.346E-03 0.25 3.0 T 6 -164.1318220 -0.181416E-06 0.991E-04 0.25 10.6 T 7 -164.1318220 -0.568875E-08 0.523E-04 0.25 20.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.040 sec * total energy : -162.1355039 Eh change -0.3345210E-04 Eh gradient norm : 0.0026607 Eh/α predicted -0.1924534E-04 ( -42.47%) displ. norm : 0.3034300 α lambda -0.7436804E-04 maximum displ.: 0.1638028 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -164.1328594 -0.164133E+03 0.533E-02 0.26 0.0 T 2 -164.1328407 0.187267E-04 0.683E-02 0.25 1.0 T 3 -164.1328565 -0.157715E-04 0.426E-02 0.26 1.0 T 4 -164.1328580 -0.156880E-05 0.294E-02 0.26 1.0 T 5 -164.1328650 -0.693800E-05 0.665E-03 0.26 1.6 T 6 -164.1328654 -0.451140E-06 0.183E-03 0.26 5.8 T 7 -164.1328654 -0.316018E-07 0.101E-03 0.26 10.4 T 8 -164.1328655 -0.973935E-08 0.480E-04 0.26 22.0 T 9 -164.1328655 -0.231637E-09 0.370E-04 0.26 28.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -162.1355655 Eh change -0.6161143E-04 Eh gradient norm : 0.0016814 Eh/α predicted -0.4061128E-04 ( -34.08%) displ. norm : 0.5564743 α lambda -0.7680350E-04 maximum displ.: 0.3086639 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -164.1331658 -0.164133E+03 0.960E-02 0.27 0.0 T 2 -164.1330717 0.940799E-04 0.142E-01 0.25 1.0 T 3 -164.1331689 -0.971652E-04 0.667E-02 0.26 1.0 T 4 -164.1331599 0.900168E-05 0.608E-02 0.26 1.0 T 5 -164.1331857 -0.258266E-04 0.128E-02 0.26 1.0 T 6 -164.1331874 -0.169862E-05 0.395E-03 0.26 2.7 T 7 -164.1331875 -0.126690E-06 0.177E-03 0.26 6.0 T 8 -164.1331876 -0.318696E-07 0.835E-04 0.26 12.6 T 9 -164.1331876 -0.291774E-08 0.726E-04 0.26 14.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -162.1356446 Eh change -0.7905924E-04 Eh gradient norm : 0.0024252 Eh/α predicted -0.4368775E-04 ( -44.74%) displ. norm : 0.1888060 α lambda -0.4597512E-04 maximum displ.: 0.1107648 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -164.1341523 -0.164134E+03 0.313E-02 0.26 0.0 T 2 -164.1341412 0.111138E-04 0.490E-02 0.25 1.0 T 3 -164.1341535 -0.123251E-04 0.201E-02 0.26 1.0 T 4 -164.1341513 0.225399E-05 0.236E-02 0.26 1.0 T 5 -164.1341547 -0.346884E-05 0.579E-03 0.26 1.8 T 6 -164.1341550 -0.304285E-06 0.148E-03 0.26 7.1 T 7 -164.1341551 -0.148971E-07 0.976E-04 0.26 10.8 T 8 -164.1341551 -0.132098E-07 0.344E-04 0.26 30.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -162.1356853 Eh change -0.4078599E-04 Eh gradient norm : 0.0019461 Eh/α predicted -0.2380972E-04 ( -41.62%) displ. norm : 0.4605831 α lambda -0.8737935E-04 maximum displ.: 0.2673794 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -164.1351325 -0.164135E+03 0.755E-02 0.26 0.0 T 2 -164.1350760 0.564403E-04 0.113E-01 0.25 1.0 T 3 -164.1351391 -0.630758E-04 0.497E-02 0.26 1.0 T 4 -164.1351306 0.848246E-05 0.553E-02 0.25 1.0 T 5 -164.1351467 -0.160384E-04 0.165E-02 0.25 1.0 T 6 -164.1351491 -0.241972E-05 0.338E-03 0.25 3.1 T 7 -164.1351492 -0.112127E-06 0.195E-03 0.25 5.4 T 8 -164.1351492 -0.375175E-07 0.856E-04 0.25 12.3 T 9 -164.1351492 -0.240431E-08 0.597E-04 0.25 17.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -162.1357836 Eh change -0.9823630E-04 Eh gradient norm : 0.0025810 Eh/α predicted -0.4780953E-04 ( -51.33%) displ. norm : 0.3111388 α lambda -0.6877032E-04 maximum displ.: 0.1832452 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -164.1335444 -0.164134E+03 0.474E-02 0.26 0.0 T 2 -164.1335330 0.113422E-04 0.541E-02 0.25 1.0 T 3 -164.1335408 -0.781558E-05 0.379E-02 0.26 1.0 T 4 -164.1335415 -0.644227E-06 0.375E-02 0.25 1.0 T 5 -164.1335482 -0.665920E-05 0.556E-03 0.25 1.9 T 6 -164.1335485 -0.333243E-06 0.153E-03 0.25 6.9 T 7 -164.1335485 -0.109503E-07 0.949E-04 0.25 11.1 T 8 -164.1335485 -0.318440E-08 0.519E-04 0.25 20.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.040 sec * total energy : -162.1358399 Eh change -0.5628178E-04 Eh gradient norm : 0.0021319 Eh/α predicted -0.3771840E-04 ( -32.98%) displ. norm : 0.3115326 α lambda -0.7096173E-04 maximum displ.: 0.1835940 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -164.1328220 -0.164133E+03 0.461E-02 0.25 0.0 T 2 -164.1328197 0.231367E-05 0.412E-02 0.25 1.0 T 3 -164.1328236 -0.395533E-05 0.280E-02 0.25 1.0 T 4 -164.1328184 0.521776E-05 0.295E-02 0.25 1.0 T 5 -164.1328264 -0.795777E-05 0.946E-03 0.25 1.1 T 6 -164.1328270 -0.598722E-06 0.114E-03 0.25 9.2 T 7 -164.1328270 -0.329490E-08 0.106E-03 0.25 9.9 T 8 -164.1328270 -0.683082E-08 0.455E-04 0.25 23.2 T 9 -164.1328270 -0.155913E-08 0.225E-04 0.25 46.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -162.1358985 Eh change -0.5868489E-04 Eh gradient norm : 0.0018261 Eh/α predicted -0.3892509E-04 ( -33.67%) displ. norm : 0.5248751 α lambda -0.7240261E-04 maximum displ.: 0.3118404 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -164.1316069 -0.164132E+03 0.787E-02 0.25 0.0 T 2 -164.1315937 0.131674E-04 0.787E-02 0.25 1.0 T 3 -164.1316139 -0.202449E-04 0.593E-02 0.25 1.0 T 4 -164.1316103 0.365909E-05 0.494E-02 0.25 1.0 T 5 -164.1316196 -0.927759E-05 0.252E-02 0.25 1.0 T 6 -164.1316269 -0.737695E-05 0.329E-03 0.25 3.2 T 7 -164.1316269 0.694416E-08 0.290E-03 0.25 3.6 T 8 -164.1316270 -0.790914E-07 0.657E-04 0.25 16.1 T 9 -164.1316270 -0.313679E-08 0.415E-04 0.25 25.4 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -162.1359773 Eh change -0.7876013E-04 Eh gradient norm : 0.0022945 Eh/α predicted -0.4063797E-04 ( -48.40%) displ. norm : 0.2410654 α lambda -0.4624453E-04 maximum displ.: 0.1496809 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -164.1316918 -0.164132E+03 0.365E-02 0.25 0.0 T 2 -164.1316790 0.127869E-04 0.496E-02 0.25 1.0 T 3 -164.1316935 -0.144979E-04 0.284E-02 0.25 1.0 T 4 -164.1316934 0.108310E-06 0.210E-02 0.25 1.0 T 5 -164.1316953 -0.185287E-05 0.106E-02 0.25 1.0 T 6 -164.1316967 -0.145202E-05 0.146E-03 0.25 7.2 T 7 -164.1316967 -0.253436E-08 0.125E-03 0.25 8.4 T 8 -164.1316967 -0.128477E-07 0.410E-04 0.25 25.7 T 9 -164.1316967 0.203403E-08 0.503E-04 0.25 21.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -162.1360183 Eh change -0.4097207E-04 Eh gradient norm : 0.0022042 Eh/α predicted -0.2446925E-04 ( -40.28%) displ. norm : 0.3863756 α lambda -0.8319271E-04 maximum displ.: 0.2415543 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -164.1321664 -0.164132E+03 0.602E-02 0.24 0.0 T 2 -164.1321019 0.644634E-04 0.978E-02 0.25 1.0 T 3 -164.1321766 -0.746883E-04 0.399E-02 0.24 1.0 T 4 -164.1321662 0.104316E-04 0.377E-02 0.24 1.0 T 5 -164.1321785 -0.122730E-04 0.138E-02 0.24 1.0 T 6 -164.1321811 -0.259820E-05 0.236E-03 0.24 4.5 T 7 -164.1321811 -0.527443E-07 0.147E-03 0.24 7.2 T 8 -164.1321811 -0.115482E-07 0.736E-04 0.24 14.3 T 9 -164.1321811 0.805051E-08 0.928E-04 0.24 11.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -162.1360889 Eh change -0.7060673E-04 Eh gradient norm : 0.0020930 Eh/α predicted -0.4780849E-04 ( -32.29%) displ. norm : 0.4871229 α lambda -0.9463033E-04 maximum displ.: 0.3075663 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -164.1315004 -0.164132E+03 0.773E-02 0.23 0.0 T 2 -164.1313676 0.132800E-03 0.133E-01 0.25 1.0 T 3 -164.1315192 -0.151620E-03 0.480E-02 0.24 1.0 T 4 -164.1314832 0.360682E-04 0.537E-02 0.23 1.0 T 5 -164.1315218 -0.386875E-04 0.132E-02 0.24 1.0 T 6 -164.1315241 -0.227922E-05 0.334E-03 0.24 3.2 T 7 -164.1315243 -0.159827E-06 0.144E-03 0.24 7.3 T 8 -164.1315243 -0.117400E-07 0.602E-04 0.24 17.5 T 9 -164.1315243 0.927454E-08 0.783E-04 0.24 13.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -162.1361633 Eh change -0.7438368E-04 Eh gradient norm : 0.0028645 Eh/α predicted -0.5854395E-04 ( -21.29%) displ. norm : 0.4154124 α lambda -0.7908545E-04 maximum displ.: 0.2679965 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -164.1327742 -0.164133E+03 0.670E-02 0.23 0.0 T 2 -164.1326244 0.149762E-03 0.133E-01 0.24 1.0 T 3 -164.1327947 -0.170333E-03 0.365E-02 0.23 1.0 T 4 -164.1327464 0.483821E-04 0.518E-02 0.23 1.0 T 5 -164.1327953 -0.489576E-04 0.101E-02 0.23 1.0 T 6 -164.1327964 -0.109050E-05 0.349E-03 0.23 3.0 T 7 -164.1327966 -0.206673E-06 0.122E-03 0.23 8.6 T 8 -164.1327966 -0.545899E-08 0.640E-04 0.23 16.5 T 9 -164.1327966 -0.147526E-08 0.491E-04 0.23 21.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -162.1362185 Eh change -0.5524892E-04 Eh gradient norm : 0.0029859 Eh/α predicted -0.4637072E-04 ( -16.07%) displ. norm : 0.4042854 α lambda -0.6484194E-04 maximum displ.: 0.2595755 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -164.1311266 -0.164131E+03 0.637E-02 0.22 0.0 T 2 -164.1310460 0.805989E-04 0.994E-02 0.23 1.0 T 3 -164.1311334 -0.873821E-04 0.469E-02 0.22 1.0 T 4 -164.1311205 0.129085E-04 0.433E-02 0.22 1.0 T 5 -164.1311393 -0.187971E-04 0.103E-02 0.22 1.0 T 6 -164.1311408 -0.152886E-05 0.332E-03 0.23 3.2 T 7 -164.1311410 -0.190179E-06 0.128E-03 0.23 8.2 T 8 -164.1311410 -0.506699E-08 0.718E-04 0.23 14.7 T 9 -164.1311410 -0.451845E-08 0.389E-04 0.23 27.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -162.1362572 Eh change -0.3868660E-04 Eh gradient norm : 0.0039323 Eh/α predicted -0.3772199E-04 ( -2.49%) displ. norm : 0.2198818 α lambda -0.5598649E-04 maximum displ.: 0.1457165 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -164.1335329 -0.164134E+03 0.354E-02 0.22 0.0 T 2 -164.1335126 0.203553E-04 0.507E-02 0.23 1.0 T 3 -164.1335347 -0.221334E-04 0.279E-02 0.22 1.0 T 4 -164.1335349 -0.167825E-06 0.257E-02 0.22 1.0 T 5 -164.1335379 -0.298378E-05 0.616E-03 0.22 1.7 T 6 -164.1335384 -0.547072E-06 0.195E-03 0.22 5.4 T 7 -164.1335385 -0.540759E-07 0.113E-03 0.22 9.3 T 8 -164.1335385 -0.118151E-07 0.513E-04 0.22 20.6 T 9 -164.1335385 -0.317499E-09 0.453E-04 0.22 23.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -162.1362963 Eh change -0.3910414E-04 Eh gradient norm : 0.0020441 Eh/α predicted -0.2934905E-04 ( -24.95%) displ. norm : 0.3247682 α lambda -0.4688228E-04 maximum displ.: 0.2108213 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -164.1327918 -0.164133E+03 0.481E-02 0.21 0.0 T 2 -164.1327742 0.175207E-04 0.548E-02 0.22 1.0 T 3 -164.1327884 -0.142076E-04 0.406E-02 0.22 1.0 T 4 -164.1327902 -0.174067E-05 0.393E-02 0.22 1.0 T 5 -164.1327972 -0.697511E-05 0.738E-03 0.22 1.4 T 6 -164.1327978 -0.685987E-06 0.220E-03 0.22 4.8 T 7 -164.1327979 -0.702513E-07 0.103E-03 0.22 10.2 T 8 -164.1327979 -0.100834E-07 0.568E-04 0.22 18.6 T 9 -164.1327979 -0.104222E-09 0.409E-04 0.22 25.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.040 sec * total energy : -162.1363303 Eh change -0.3395665E-04 Eh gradient norm : 0.0018949 Eh/α predicted -0.2591665E-04 ( -23.68%) displ. norm : 0.3921228 α lambda -0.4552610E-04 maximum displ.: 0.2497813 α in ANC's #2, #3, #6, ... * RMSD in coord.: 0.6198963 α energy gain -0.1153673E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0017113594557791E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010117 0.010168 0.010354 0.010408 0.010563 0.010709 0.010961 0.011022 0.011216 0.011248 0.011477 Highest eigenvalues 2.171800 2.178641 2.191794 2.297927 2.332259 2.338707 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -164.1334782 -0.164133E+03 0.590E-02 0.21 0.0 T 2 -164.1334624 0.158127E-04 0.637E-02 0.21 1.0 T 3 -164.1334820 -0.195712E-04 0.404E-02 0.21 1.0 T 4 -164.1334755 0.648559E-05 0.509E-02 0.21 1.0 T 5 -164.1334878 -0.123248E-04 0.110E-02 0.21 1.0 T 6 -164.1334893 -0.148806E-05 0.356E-03 0.21 3.0 T 7 -164.1334895 -0.188564E-06 0.136E-03 0.21 7.8 T 8 -164.1334895 -0.250250E-07 0.741E-04 0.21 14.2 T 9 -164.1334895 0.367751E-08 0.604E-04 0.21 17.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -162.1363628 Eh change -0.3249634E-04 Eh gradient norm : 0.0026026 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0257036 α lambda -0.2297022E-04 maximum displ.: 0.0092072 α in ANC's #29, #36, #7, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -164.1331936 -0.164133E+03 0.134E-02 0.21 0.0 T 2 -164.1331802 0.133761E-04 0.365E-02 0.21 1.0 T 3 -164.1331957 -0.154956E-04 0.702E-03 0.21 1.5 T 4 -164.1331958 -0.147941E-06 0.598E-03 0.21 1.8 T 5 -164.1331958 0.512098E-07 0.499E-03 0.21 2.1 T 6 -164.1331962 -0.371095E-06 0.552E-04 0.21 19.1 T 7 -164.1331962 -0.385816E-08 0.397E-04 0.21 26.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.040 sec * total energy : -162.1363748 Eh change -0.1203854E-04 Eh gradient norm : 0.0017654 Eh/α predicted -0.1167067E-04 ( -3.06%) displ. norm : 0.1074125 α lambda -0.4608772E-04 maximum displ.: 0.0411497 α in ANC's #7, #17, #22, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -164.1321008 -0.164132E+03 0.351E-02 0.22 0.0 T 2 -164.1320917 0.909029E-05 0.534E-02 0.22 1.0 T 3 -164.1321099 -0.181634E-04 0.171E-02 0.22 1.0 T 4 -164.1321053 0.460116E-05 0.228E-02 0.22 1.0 T 5 -164.1321099 -0.459797E-05 0.988E-03 0.22 1.1 T 6 -164.1321110 -0.107654E-05 0.291E-03 0.22 3.6 T 7 -164.1321110 0.133880E-07 0.158E-03 0.22 6.7 T 8 -164.1321110 -0.525794E-07 0.511E-04 0.22 20.6 T 9 -164.1321110 0.610612E-09 0.425E-04 0.22 24.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -162.1363504 Eh change 0.2438402E-04 Eh gradient norm : 0.0053096 Eh/α predicted -0.2316241E-04 (-194.99%) displ. norm : 0.0243298 α lambda -0.5976955E-04 maximum displ.: 0.0072224 α in ANC's #36, #34, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -164.1327082 -0.164133E+03 0.106E-02 0.21 0.0 T 2 -164.1327082 0.377186E-07 0.980E-03 0.22 1.1 T 3 -164.1327084 -0.241960E-06 0.979E-03 0.21 1.1 T 4 -164.1327091 -0.606986E-06 0.666E-03 0.21 1.6 T 5 -164.1327091 -0.383133E-07 0.302E-03 0.21 3.5 T 6 -164.1327092 -0.124461E-06 0.831E-04 0.21 12.7 T 7 -164.1327092 -0.229429E-08 0.263E-04 0.21 40.0 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.040 sec * total energy : -162.1363909 Eh change -0.4045450E-04 Eh gradient norm : 0.0023003 Eh/α predicted -0.2990430E-04 ( -26.08%) displ. norm : 0.0176847 α lambda -0.1664203E-04 maximum displ.: 0.0054930 α in ANC's #13, #4, #2, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -164.1331492 -0.164133E+03 0.686E-03 0.21 0.0 T 2 -164.1331493 -0.903112E-07 0.674E-03 0.21 1.6 T 3 -164.1331495 -0.213946E-06 0.425E-03 0.21 2.5 T 4 -164.1331495 0.414643E-07 0.437E-03 0.21 2.4 T 5 -164.1331495 -0.484129E-07 0.222E-03 0.21 4.7 T 6 -164.1331496 -0.596110E-07 0.649E-04 0.21 16.2 T 7 -164.1331496 -0.436566E-08 0.205E-04 0.21 51.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.040 sec * total energy : -162.1364001 Eh change -0.9242062E-05 Eh gradient norm : 0.0004803 Eh/α predicted -0.8324318E-05 ( -9.93%) displ. norm : 0.0308026 α lambda -0.3255945E-05 maximum displ.: 0.0130444 α in ANC's #7, #4, #2, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -164.1332476 -0.164133E+03 0.774E-03 0.21 0.0 T 2 -164.1332458 0.176840E-05 0.165E-02 0.21 1.0 T 3 -164.1332480 -0.219059E-05 0.451E-03 0.21 2.3 T 4 -164.1332480 -0.170555E-07 0.375E-03 0.21 2.8 T 5 -164.1332480 0.618970E-07 0.309E-03 0.21 3.4 T 6 -164.1332481 -0.129640E-06 0.380E-04 0.21 27.7 T 7 -164.1332481 0.213419E-09 0.397E-04 0.21 26.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.040 sec * total energy : -162.1364039 Eh change -0.3825993E-05 Eh gradient norm : 0.0005788 Eh/α predicted -0.1633029E-05 ( -57.32%) displ. norm : 0.0990460 α lambda -0.8379313E-05 maximum displ.: 0.0426395 α in ANC's #7, #4, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 48 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0294998 Eh -18.5114 kcal/mol total RMSD : 0.9915156 a0 0.5247 Å total power (kW/mol): -1.6135769 (step) -9.5998 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.068 sec optimizer setup ... 0 min, 0.001 sec ( 0.014%) model hessian ... 0 min, 0.337 sec ( 4.182%) ANC generation ... 0 min, 0.024 sec ( 0.303%) coordinate transformation ... 0 min, 0.003 sec ( 0.037%) single point calculation ... 0 min, 7.579 sec ( 93.934%) optimization log ... 0 min, 0.022 sec ( 0.278%) hessian update ... 0 min, 0.004 sec ( 0.051%) rational function ... 0 min, 0.020 sec ( 0.250%) ================ final structure: ================ 90 xtb: 6.5.1 (b24c23e) N -2.89687980119051 0.11002430541812 6.12033639963525 Mo -3.42409812769663 1.49971592680461 4.78833918445925 N -4.56763805518548 2.30161413351914 6.27273575169268 C -3.99712263102871 3.22608921846009 7.22655075935966 C -2.49467115326410 2.94766749195665 7.38262509691427 N -1.87408920258614 2.39858487407697 6.15066896224761 C -0.93076626794019 1.32394268875320 6.52676399860531 C -1.73176378196808 0.07819018949487 6.95818031561087 C -1.18622412883699 3.44225633099408 5.36898841191157 C -2.22163930244873 4.32376681778308 4.66738988900695 N -3.32329106667569 3.45727754055486 4.28892542389790 H -1.13767655773225 -0.83124894404633 6.80045721233655 H -2.01824408733162 0.11510681711978 8.01818279609442 H -0.34364760184994 1.06660824652648 5.64032437490907 H -0.25414986550526 1.65949412599111 7.32043178909383 H -2.59671331558126 5.12743939139642 5.31558345485829 H -1.78698624424066 4.80179482793751 3.78064008969926 H -0.52947303176672 4.04338921409089 6.00923799991159 H -0.58126172465275 2.94277776216012 4.60596237996218 H -4.48987415655101 3.14624157531621 8.20563439585149 H -4.16647583655875 4.24973618117373 6.85825924718057 H -2.37049978714433 2.21851072512725 8.18531529927744 H -1.98126527817111 3.86806130782279 7.67859226295918 C -5.89918010688182 2.84099768870715 -0.57178372322214 C -5.28062433049251 2.14064351619678 0.59493172456793 O -4.16489059467663 2.42643739662817 1.00768151437073 C -6.03727378209564 1.02517127868988 1.22048661045603 C -7.14721224909168 0.41655990653903 0.62573004025114 C -7.72532056094644 -0.69012775231934 1.22073410422571 C -7.19677242361503 -1.20169044154361 2.39351890066408 F -7.79243078102902 -2.28128955472607 2.92942369442844 C -6.08496243593285 -0.62588896602340 3.01712169119316 C -5.43633133284095 -1.22848068474919 4.20457009747947 O -5.65804216573285 -2.37866852435753 4.59091850492313 N -4.49870603276777 -0.42760539107638 4.78824168227348 C -3.66262955864277 -0.87848168820898 5.72489571986591 C -5.53948919146927 0.50158602971364 2.40896273699513 C -7.49240546793182 10.97799598919174 -0.03113771160086 C -7.20680785783378 9.50429813868448 0.03677718114972 O -7.45663164394188 8.75893256307544 -0.89047852137124 C -6.60000555060821 8.98406677344393 1.29434090710159 C -6.30201876468098 9.78934389927575 2.39441843805847 C -5.75036872944374 9.23267593397488 3.53282288354028 C -5.48087807057570 7.87485957334230 3.57372643485421 F -4.96833853632027 7.37545581798021 4.71767290053951 C -5.75227738574874 7.04176856493744 2.49148795933931 C -5.48564984030782 5.57148338101884 2.49707317911368 O -6.13401739218481 4.81232994104061 1.77809172686350 N -4.44535313510858 5.21492410432153 3.28604661999350 C -4.33930732153699 3.96225031702765 3.64490335794393 C -6.32426324165098 7.62083054582167 1.36692373004371 C -12.11951872833627 0.99869853995701 0.59845758253892 C -11.08649865025673 0.42923108890994 1.52795062501688 O -11.02419429600213 -0.75888387385463 1.77388257679982 C -10.12632097648024 1.38951884922265 2.14280494263699 C -9.93771536245450 2.68376202183357 1.65795712345129 C -9.05942394616482 3.54365034437735 2.28952498983307 C -8.35424580212774 3.09621411160204 3.39085829792455 F -7.57155480109676 3.98223806678332 4.05210127941645 C -8.47539459388334 1.79606598739657 3.87368406288377 C -7.73231364094497 1.36412425392933 5.10359865809814 O -8.28851416469949 0.69672786964731 5.97368884865729 N -6.44267120261403 1.76009433225196 5.12658718033606 C -5.86369812868784 2.18178748340466 6.22036921813708 C -9.39051434739263 0.96362319393342 3.24753063560847 H -6.83661924503736 3.29000219659545 -0.25245276973602 H -5.23058386176128 3.62428364586457 -0.91893658459661 H -6.09620781120724 2.13949934934694 -1.37839617816558 H -7.55085446980549 0.78482937528214 -0.30200502416305 H -8.58701384437094 -1.17657563677171 0.79149273560573 H -3.61834134082069 -1.91845512219509 6.05577164537636 H -4.69637751497782 0.98954089335377 2.90434498187700 H -8.18605989420102 11.25874032459565 0.75765428388975 H -6.57093491866447 11.54068253474837 0.09714650490859 H -7.92944043685688 11.21449600297532 -0.99797536924931 H -6.50078229155324 10.84783133099978 2.37562410271877 H -5.52597766239369 9.83720809306752 4.39767055464244 H -5.17568539274243 3.26792498069405 3.48180390643823 H -6.55618946955980 6.98880385092746 0.52142594531566 H -12.84243734122365 0.22666378774285 0.34790426202219 H -11.63489892319324 1.33757431981290 -0.31487569654340 H -12.62151808026679 1.84436989336813 1.06011403584750 H -10.47751061824119 3.03321796667184 0.79357862373742 H -8.90647137679164 4.55456410029444 1.94692643911522 H -6.48517738547580 2.54746624543759 7.05374438327994 H -9.54471473447853 -0.03292925984109 3.63656763306998 N -2.53194270545829 0.98969690266363 3.35260844565374 N -1.99893824591689 0.87915895447984 2.16843614211495 H -1.66868287538673 -0.04444390285243 1.89093925456657 H -2.49041642847272 1.41033579828307 1.44626484133943 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9959 N1-C8=1.4354 N1-C36=1.3114 Mo2-N1=1.9959 Mo2-N3=2.0382 Mo2-N6=2.2509 Mo2-N11=2.0228 Mo2-N35=2.2067 Mo2-C36=2.5671 Mo2-C50=2.8652 Mo2-N87=1.7656 N3-Mo2=2.0382 N3-C4=1.4457 N3-C64=1.3026 C4-N3=1.4457 C4-C5=1.5360 C4-H20=1.0990 C4-H21=1.1010 C5-C4=1.5360 C5-N6=1.4847 C5-H22=1.0915 C5-H23=1.0947 N6-Mo2=2.2509 N6-C5=1.4847 N6-C7=1.4786 N6-C9=1.4743 C7-N6=1.4786 C7-C8=1.5426 C7-H14=1.0939 C7-H15=1.0956 C8-N1=1.4354 C8-C7=1.5426 C8-H12=1.0977 C8-H13=1.0987 C9-N6=1.4743 C9-C10=1.5302 C9-H18=1.0966 C9-H19=1.0944 C10-C9=1.5302 C10-N11=1.4518 C10-H16=1.0985 C10-H17=1.0972 N11-Mo2=2.0228 N11-C10=1.4518 N11-C50=1.3046 H12-C8=1.0977 H13-C8=1.0987 H14-C7=1.0939 H15-C7=1.0956 H16-C10=1.0985 H17-C10=1.0972 H18-C9=1.0966 H19-C9=1.0944 H20-C4=1.0990 H21-C4=1.1010 H22-C5=1.0915 H23-C5=1.0947 C24-C25=1.4948 C24-H66=1.0874 C24-H67=1.0868 C24-H68=1.0870 C25-C24=1.4948 C25-O26=1.2235 C25-C27=1.4860 O26-C25=1.2235 C27-C25=1.4860 C27-C28=1.3986 C27-C37=1.3908 C28-C27=1.3986 C28-C29=1.3831 C28-H69=1.0767 C29-C28=1.3831 C29-C30=1.3844 C29-H70=1.0786 C30-C29=1.3844 C30-F31=1.3444 C30-C32=1.3988 F31-C30=1.3444 C32-C30=1.3988 C32-C33=1.4812 C32-C37=1.3923 C33-C32=1.4812 C33-O34=1.2334 C33-N35=1.3643 O34-C33=1.2334 N35-Mo2=2.2067 N35-C33=1.3643 N35-C36=1.3340 C36-N1=1.3114 C36-Mo2=2.5671 C36-N35=1.3340 C36-H71=1.0922 C37-C27=1.3908 C37-C32=1.3923 C37-H72=1.0929 C38-C39=1.5027 C38-H73=1.0873 C38-H74=1.0873 C38-H75=1.0871 C39-C38=1.5027 C39-O40=1.2156 C39-C41=1.4901 O40-C39=1.2156 C41-C39=1.4901 C41-C42=1.3955 C41-C51=1.3927 C42-C41=1.3955 C42-C43=1.3821 C42-H76=1.0772 C43-C42=1.3821 C43-C44=1.3849 C43-H77=1.0788 C44-C43=1.3849 C44-F45=1.3493 C44-C46=1.3925 F45-C44=1.3493 C46-C44=1.3925 C46-C47=1.4943 C46-C51=1.3882 C47-C46=1.4943 C47-O48=1.2303 C47-N49=1.3535 O48-C47=1.2303 N49-C47=1.3535 N49-C50=1.3074 C50-Mo2=2.8652 C50-N11=1.3046 C50-N49=1.3074 C50-H78=1.0992 C51-C41=1.3927 C51-C46=1.3882 C51-H79=1.0808 C52-C53=1.5018 C52-H80=1.0869 C52-H81=1.0881 C52-H82=1.0864 C53-C52=1.5018 C53-O54=1.2149 C53-C55=1.4907 O54-C53=1.2149 C55-C53=1.4907 C55-C56=1.3949 C55-C65=1.3940 C56-C55=1.3949 C56-C57=1.3819 C56-H83=1.0773 C57-C56=1.3819 C57-C58=1.3822 C57-H84=1.0783 C58-C57=1.3822 C58-F59=1.3546 C58-C60=1.3922 F59-C58=1.3546 C60-C58=1.3922 C60-C61=1.5005 C60-C65=1.3865 C61-C60=1.5005 C61-O62=1.2296 C61-N63=1.3493 O62-C61=1.2296 N63-C61=1.3493 N63-C64=1.3074 C64-N3=1.3026 C64-N63=1.3074 C64-H85=1.1020 C65-C55=1.3940 C65-C60=1.3865 C65-H86=1.0809 H66-C24=1.0874 H67-C24=1.0868 H68-C24=1.0870 H69-C28=1.0767 H70-C29=1.0786 H71-C36=1.0922 H72-C37=1.0929 H73-C38=1.0873 H74-C38=1.0873 H75-C38=1.0871 H76-C42=1.0772 H77-C43=1.0788 H78-C50=1.0992 H79-C51=1.0808 H80-C52=1.0869 H81-C52=1.0881 H82-C52=1.0864 H83-C56=1.0773 H84-C57=1.0783 H85-C64=1.1020 H86-C65=1.0809 N87-Mo2=1.7656 N87-N88=1.3033 N88-N87=1.3033 N88-H89=1.0194 N88-H90=1.0224 H89-N88=1.0194 H90-N88=1.0224 C H Rav=1.0896 sigma=0.0077 Rmin=1.0767 Rmax=1.1020 33 C C Rav=1.4355 sigma=0.0576 Rmin=1.3819 Rmax=1.5426 30 N H Rav=1.0209 sigma=0.0015 Rmin=1.0194 Rmax=1.0224 2 N C Rav=1.3803 sigma=0.0698 Rmin=1.3026 Rmax=1.4847 15 N N Rav=1.3033 sigma=0.0000 Rmin=1.3033 Rmax=1.3033 1 O C Rav=1.2246 sigma=0.0072 Rmin=1.2149 Rmax=1.2334 6 F C Rav=1.3495 sigma=0.0041 Rmin=1.3444 Rmax=1.3546 3 Mo C Rav=2.7161 sigma=0.1490 Rmin=2.5671 Rmax=2.8652 2 Mo N Rav=2.0467 sigma=0.1579 Rmin=1.7656 Rmax=2.2509 6 selected bond angles (degree) -------------------- C8-N1-Mo2=128.27 C36-N1-Mo2= 99.75 C36-N1-C8=129.29 N3-Mo2-N1= 86.34 N6-Mo2-N1= 72.07 N6-Mo2-N3= 77.79 N11-Mo2-N1=145.63 N11-Mo2-N3= 80.04 N11-Mo2-N6= 74.26 N35-Mo2-N1= 61.35 N35-Mo2-N3= 94.04 N35-Mo2-N6=133.17 N35-Mo2-N11=150.40 C36-Mo2-N1= 30.23 C36-Mo2-N3= 92.67 C36-Mo2-N6=102.31 C36-Mo2-N11=172.42 C36-Mo2-N35= 31.31 C50-Mo2-N1=161.65 C50-Mo2-N3= 76.90 C50-Mo2-N6= 96.79 C50-Mo2-N11= 23.88 C50-Mo2-N35=126.52 C50-Mo2-C36=155.81 N87-Mo2-N1=102.01 N87-Mo2-N3=171.64 N87-Mo2-N6=105.04 N87-Mo2-N11= 93.07 N87-Mo2-N35= 89.64 N87-Mo2-C36= 94.36 N87-Mo2-C50= 94.88 C4-N3-Mo2=120.71 C64-N3-Mo2=119.52 C64-N3-C4=118.55 C5-C4-N3=109.70 H20-C4-N3=111.37 H20-C4-C5=109.57 H21-C4-N3=108.25 H21-C4-C5=110.67 H21-C4-H20=107.25 N6-C5-C4=113.05 H22-C5-C4=107.88 H22-C5-N6=108.40 H23-C5-C4=109.50 H23-C5-N6=109.83 H23-C5-H22=108.03 C5-N6-Mo2=111.23 C7-N6-Mo2=107.64 C7-N6-C5=108.93 C9-N6-Mo2=106.45 C9-N6-C5=111.91 C9-N6-C7=110.59 C8-C7-N6=109.08 H14-C7-N6=107.89 H14-C7-C8=108.38 H15-C7-N6=110.84 H15-C7-C8=111.43 H15-C7-H14=109.12 C7-C8-N1=103.91 H12-C8-N1=111.95 H12-C8-C7=110.36 H13-C8-N1=110.53 H13-C8-C7=112.22 H13-C8-H12=107.91 C10-C9-N6=109.59 H18-C9-N6=110.97 H18-C9-C10=110.93 H19-C9-N6=107.73 H19-C9-C10=108.50 H19-C9-H18=109.04 N11-C10-C9=106.81 H16-C10-C9=112.46 H16-C10-N11=109.35 H17-C10-C9=110.70 H17-C10-N11=110.49 H17-C10-H16=107.06 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=264.24 N3-Mo2-N1-C36=101.70 N6-Mo2-N1-C8=342.58 N6-Mo2-N1-C36=180.04 N11-Mo2-N1-C8=330.62 N11-Mo2-N1-C36=168.07 N35-Mo2-N1-C8=167.61 N35-Mo2-N1-C36= 5.07 C36-Mo2-N1-C8=162.55 C50-Mo2-N1-C8=288.07 C50-Mo2-N1-C36=125.52 N87-Mo2-N1-C8= 84.71 N87-Mo2-N1-C36=282.16 C4-N3-Mo2-N1= 85.54 C4-N3-Mo2-N6= 13.10 C4-N3-Mo2-N11=297.22 C4-N3-Mo2-N35=146.45 C4-N3-Mo2-C36=115.12 C4-N3-Mo2-C50=273.04 C4-N3-Mo2-N87=262.39 C64-N3-Mo2-N1=252.78 C64-N3-Mo2-N6=180.34 C64-N3-Mo2-N11=104.45 C64-N3-Mo2-N35=313.69 C64-N3-Mo2-C36=282.36 C64-N3-Mo2-C50= 80.28 C64-N3-Mo2-N87= 69.63 C5-C4-N3-Mo2=332.55 C5-C4-N3-C64=165.20 H20-C4-N3-Mo2=211.08 H20-C4-N3-C64= 43.72 H21-C4-N3-Mo2= 93.41 H21-C4-N3-C64=286.05 N6-C5-C4-N3= 29.89 N6-C5-C4-H20=152.44 N6-C5-C4-H21=270.51 H22-C5-C4-N3=270.04 H22-C5-C4-H20= 32.59 H22-C5-C4-H21=150.66 H23-C5-C4-N3=152.70 H23-C5-C4-H20=275.25 H23-C5-C4-H21= 33.32 C5-N6-Mo2-N1=274.81 C5-N6-Mo2-N3= 4.89 C5-N6-Mo2-N11= 87.83 C5-N6-Mo2-N35=280.87 C5-N6-Mo2-C36=274.79 C5-N6-Mo2-C50= 79.85 C5-N6-Mo2-N87=176.79 C7-N6-Mo2-N1= 34.07 C7-N6-Mo2-N3=124.14 C7-N6-Mo2-N11=207.09 C7-N6-Mo2-N35= 40.13 C7-N6-Mo2-C36= 34.05 C7-N6-Mo2-C50=199.11 C7-N6-Mo2-N87=296.05 C9-N6-Mo2-N1=152.67 C9-N6-Mo2-N3=242.74 C9-N6-Mo2-N11=325.69 C9-N6-Mo2-N35=158.73 C9-N6-Mo2-C36=152.65 C9-N6-Mo2-C50=317.71 C9-N6-Mo2-N87= 54.65 Mo2-N6-C5-C4=339.71 Mo2-N6-C5-H22= 99.26 Mo2-N6-C5-H23=217.08 C7-N6-C5-C4=221.23 C7-N6-C5-H22=340.78 C7-N6-C5-H23= 98.60 C9-N6-C5-C4= 98.63 C9-N6-C5-H22=218.18 C9-N6-C5-H23=336.00 C8-C7-N6-Mo2=312.62 C8-C7-N6-C5= 73.33 C8-C7-N6-C9=196.72 H14-C7-N6-Mo2= 70.15 H14-C7-N6-C5=190.86 H14-C7-N6-C9=314.25 H15-C7-N6-Mo2=189.57 H15-C7-N6-C5=310.28 H15-C7-N6-C9= 73.67 C7-C8-N1-Mo2=356.48 C7-C8-N1-C36=154.02 H12-C8-N1-Mo2=237.39 H12-C8-N1-C36= 34.94 H13-C8-N1-Mo2=117.05 H13-C8-N1-C36=274.60 N1-C8-C7-N6= 33.95 N1-C8-C7-H14=276.73 N1-C8-C7-H15=156.64 H12-C8-C7-N6=154.13 H12-C8-C7-H14= 36.90 H12-C8-C7-H15=276.81 H13-C8-C7-N6=274.52 H13-C8-C7-H14=157.29 H13-C8-C7-H15= 37.21 C10-C9-N6-Mo2= 47.68 C10-C9-N6-C5=285.97 C10-C9-N6-C7=164.33 H18-C9-N6-Mo2=170.53 H18-C9-N6-C5= 48.82 H18-C9-N6-C7=287.17 H19-C9-N6-Mo2=289.82 H19-C9-N6-C5=168.11 H19-C9-N6-C7= 46.47 N11-C10-C9-N6=324.62 N11-C10-C9-H18=201.74 N11-C10-C9-H19= 81.99 H16-C10-C9-N6= 84.58 H16-C10-C9-H18=321.70 H16-C10-C9-H19=201.96 H17-C10-C9-N6=204.29 H17-C10-C9-H18= 81.41 H17-C10-C9-H19=321.66 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 261 : : # atomic orbitals 260 : : # shells 146 : : # electrons 287 : : 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 -164.1332481 -0.164133E+03 0.868E-05 0.21 0.0 T 2 -164.1332481 -0.196962E-10 0.911E-05 0.21 115.7 T 3 -164.1332481 -0.566160E-10 0.533E-05 0.21 197.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8454291 -23.0053 ... ... ... ... 138 2.0000 -0.4058671 -11.0442 139 2.0000 -0.4026580 -10.9569 140 2.0000 -0.3987434 -10.8504 141 2.0000 -0.3961550 -10.7799 142 2.0000 -0.3910231 -10.6403 143 2.0000 -0.3810053 -10.3677 144 0.9834 -0.3186023 -8.6696 (HOMO) 145 0.0166 -0.3108502 -8.4587 (LUMO) 146 0.0000 -0.3024227 -8.2293 147 0.0000 -0.2996165 -8.1530 148 -0.2922729 -7.9532 149 -0.2879124 -7.8345 ... ... ... 260 1.7866554 48.6174 ------------------------------------------------------------- HL-Gap 0.0077521 Eh 0.2109 eV Fermi-level -0.3322651 Eh -9.0414 eV SCC (total) 0 d, 0 h, 0 min, 0.092 sec SCC setup ... 0 min, 0.002 sec ( 2.610%) Dispersion ... 0 min, 0.002 sec ( 2.255%) classical contributions ... 0 min, 0.000 sec ( 0.198%) integral evaluation ... 0 min, 0.010 sec ( 11.324%) iterations ... 0 min, 0.036 sec ( 38.935%) molecular gradient ... 0 min, 0.040 sec ( 43.235%) printout ... 0 min, 0.001 sec ( 1.385%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -162.136403937207 Eh :: :: total w/o Gsasa/hb -162.096815516577 Eh :: :: gradient norm 0.000578426449 Eh/a0 :: :: HOMO-LUMO gap 0.210944938039 eV :: ::.................................................:: :: SCC energy -164.133248106902 Eh :: :: -> isotropic ES 0.401607126086 Eh :: :: -> anisotropic ES -0.027759125392 Eh :: :: -> anisotropic XC 0.054842680682 Eh :: :: -> dispersion -0.142521091885 Eh :: :: -> Gsolv -0.117971239476 Eh :: :: -> Gelec -0.078382818846 Eh :: :: -> Gsasa -0.044112300502 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.990088351269 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00058 estimated CPU time 50.32 min estimated wall time 4.20 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -21.99 -11.79 7.13 8.13 12.69 17.91 eigval : 26.64 28.85 41.35 42.63 45.69 49.04 eigval : 55.87 60.52 65.11 74.65 77.51 86.76 eigval : 93.86 96.24 102.06 104.33 107.09 117.34 eigval : 119.01 127.29 131.42 136.94 138.28 145.23 eigval : 147.82 158.18 167.02 175.13 175.99 184.31 eigval : 190.34 193.86 195.51 204.86 213.38 224.25 eigval : 230.80 233.97 245.04 253.14 259.92 267.32 eigval : 274.50 285.28 289.48 296.71 299.20 305.71 eigval : 310.51 317.46 318.84 322.98 324.57 329.67 eigval : 337.62 357.52 363.61 366.85 374.16 384.53 eigval : 406.17 409.37 413.90 427.15 429.77 445.57 eigval : 448.80 452.08 455.91 467.24 467.80 473.61 eigval : 478.04 481.51 497.16 504.00 527.28 544.84 eigval : 555.92 556.45 557.98 560.16 562.63 580.07 eigval : 580.53 594.05 607.41 617.16 623.18 630.73 eigval : 640.34 643.97 653.23 660.04 666.03 678.31 eigval : 687.33 702.71 705.33 718.36 726.38 731.49 eigval : 732.68 772.16 793.37 806.08 820.72 822.62 eigval : 824.60 830.72 832.49 848.80 856.38 857.33 eigval : 878.27 881.24 899.99 901.41 904.60 904.65 eigval : 908.33 912.56 913.69 919.81 932.62 970.87 eigval : 979.87 981.95 982.42 985.69 991.01 992.40 eigval : 994.41 1035.46 1040.75 1046.63 1062.22 1068.70 eigval : 1074.64 1075.40 1089.11 1097.06 1099.62 1102.80 eigval : 1104.78 1115.33 1125.94 1134.97 1142.56 1145.67 eigval : 1148.15 1153.94 1155.78 1162.00 1178.55 1182.42 eigval : 1186.66 1193.71 1196.98 1199.26 1202.63 1213.48 eigval : 1221.38 1224.18 1224.64 1225.74 1227.85 1254.17 eigval : 1257.62 1264.34 1267.27 1268.32 1282.18 1293.07 eigval : 1301.39 1311.37 1325.61 1326.89 1328.84 1333.00 eigval : 1349.15 1350.15 1350.85 1353.55 1354.54 1356.25 eigval : 1381.77 1398.19 1400.42 1401.19 1421.12 1429.66 eigval : 1431.53 1435.71 1438.48 1438.93 1441.67 1443.60 eigval : 1444.94 1447.09 1447.89 1449.06 1450.05 1456.97 eigval : 1462.20 1462.58 1467.61 1479.89 1498.25 1524.35 eigval : 1545.09 1564.55 1565.46 1571.03 1574.29 1577.23 eigval : 1585.76 1610.29 1631.23 1639.05 1649.41 1694.06 eigval : 1697.17 2812.81 2842.72 2860.71 2873.48 2886.73 eigval : 2894.94 2898.20 2912.56 2922.03 2924.64 2926.64 eigval : 2939.92 2949.08 2952.99 2964.37 2990.76 3022.34 eigval : 3029.11 3032.06 3034.55 3036.86 3042.80 3054.52 eigval : 3057.10 3059.25 3087.43 3090.08 3104.50 3110.34 eigval : 3111.51 3121.72 3122.86 3125.14 3207.32 3257.49 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8454291 -23.0053 ... ... ... ... 132 2.0000 -0.4271541 -11.6235 133 2.0000 -0.4214477 -11.4682 134 2.0000 -0.4200714 -11.4307 135 2.0000 -0.4142581 -11.2725 136 2.0000 -0.4128970 -11.2355 137 2.0000 -0.4112680 -11.1912 138 2.0000 -0.4058671 -11.0442 139 2.0000 -0.4026580 -10.9569 140 2.0000 -0.3987433 -10.8504 141 2.0000 -0.3961550 -10.7799 142 2.0000 -0.3910230 -10.6403 143 2.0000 -0.3810052 -10.3677 144 0.9834 -0.3186022 -8.6696 (HOMO) 145 0.0166 -0.3108503 -8.4587 (LUMO) 146 0.0000 -0.3024228 -8.2293 147 0.0000 -0.2996165 -8.1530 148 -0.2922729 -7.9531 149 -0.2879123 -7.8345 150 -0.2809905 -7.6461 151 -0.2773556 -7.5472 152 -0.2634193 -7.1680 153 -0.2547581 -6.9323 154 -0.2433750 -6.6226 155 -0.2402629 -6.5379 ... ... ... 260 1.7866554 48.6174 ------------------------------------------------------------- HL-Gap 0.0077519 Eh 0.2109 eV Fermi-level -0.3322650 Eh -9.0414 eV # Z covCN q C6AA α(0) 1 7 N 2.756 -0.177 24.818 7.399 2 42 Mo 6.364 0.568 359.784 39.012 3 7 N 2.688 -0.238 26.230 7.606 4 6 C 3.811 0.005 20.480 6.442 5 6 C 3.784 -0.039 21.284 6.572 6 7 N 3.513 -0.083 22.847 7.099 7 6 C 3.820 -0.038 21.229 6.557 8 6 C 3.771 -0.007 20.743 6.490 9 6 C 3.821 -0.036 21.197 6.552 10 6 C 3.797 -0.010 20.766 6.489 11 7 N 2.682 -0.174 24.773 7.392 12 1 H 0.924 0.098 1.799 2.098 13 1 H 0.923 0.095 1.829 2.115 14 1 H 0.924 0.110 1.693 2.035 15 1 H 0.924 0.119 1.625 1.994 16 1 H 0.923 0.086 1.917 2.165 17 1 H 0.924 0.092 1.861 2.133 18 1 H 0.924 0.112 1.679 2.026 19 1 H 0.924 0.106 1.729 2.057 20 1 H 0.923 0.064 2.158 2.297 21 1 H 0.923 0.059 2.212 2.326 22 1 H 0.924 0.104 1.753 2.070 23 1 H 0.924 0.108 1.717 2.049 24 6 C 3.754 -0.144 23.339 6.889 25 6 C 2.820 0.241 22.973 7.853 26 8 O 0.858 -0.419 22.059 6.297 27 6 C 2.966 -0.027 28.673 8.783 28 6 C 2.922 -0.035 28.867 8.811 29 6 C 2.914 -0.049 29.223 8.865 30 6 C 2.787 0.175 24.228 8.063 31 9 F 0.787 -0.216 11.401 3.989 32 6 C 2.968 -0.037 28.905 8.819 33 6 C 2.778 0.281 22.249 7.726 34 8 O 0.858 -0.489 23.553 6.507 35 7 N 2.712 -0.213 25.648 7.522 36 6 C 3.364 0.126 22.474 7.433 37 6 C 2.938 -0.052 29.301 8.878 38 6 C 3.754 -0.148 23.421 6.901 39 6 C 2.818 0.240 22.992 7.856 40 8 O 0.858 -0.401 21.700 6.246 41 6 C 2.966 -0.017 28.431 8.746 42 6 C 2.923 -0.026 28.646 8.777 43 6 C 2.915 -0.047 29.173 8.857 44 6 C 2.787 0.174 24.246 8.066 45 9 F 0.787 -0.225 11.493 4.005 46 6 C 2.970 -0.033 28.808 8.804 47 6 C 2.814 0.300 21.907 7.669 48 8 O 0.857 -0.510 24.005 6.569 49 7 N 1.838 -0.349 29.913 8.105 50 6 C 3.013 0.178 24.168 8.064 51 6 C 2.937 -0.013 28.350 8.732 52 6 C 3.754 -0.151 23.473 6.908 53 6 C 2.818 0.241 22.969 7.853 54 8 O 0.857 -0.398 21.649 6.238 55 6 C 2.967 -0.018 28.455 8.750 56 6 C 2.925 -0.029 28.736 8.791 57 6 C 2.914 -0.044 29.100 8.846 58 6 C 2.791 0.172 24.298 8.075 59 9 F 0.786 -0.242 11.675 4.036 60 6 C 2.970 -0.038 28.947 8.825 61 6 C 2.790 0.298 21.940 7.673 62 8 O 0.858 -0.502 23.834 6.545 63 7 N 1.876 -0.330 29.402 8.038 64 6 C 2.952 0.182 24.101 8.052 65 6 C 2.933 -0.016 28.406 8.741 66 1 H 0.925 0.095 1.827 2.113 67 1 H 0.925 0.079 1.993 2.208 68 1 H 0.925 0.094 1.837 2.119 69 1 H 0.926 0.086 1.919 2.166 70 1 H 0.926 0.086 1.922 2.168 71 1 H 0.924 0.067 2.124 2.279 72 1 H 1.023 0.148 1.401 1.849 73 1 H 0.925 0.087 1.906 2.159 74 1 H 0.925 0.089 1.894 2.152 75 1 H 0.925 0.076 2.024 2.225 76 1 H 0.926 0.089 1.889 2.149 77 1 H 0.926 0.083 1.944 2.180 78 1 H 0.923 0.082 1.963 2.191 79 1 H 0.926 0.072 2.067 2.248 80 1 H 0.925 0.082 1.962 2.191 81 1 H 0.925 0.096 1.818 2.109 82 1 H 0.925 0.086 1.914 2.163 83 1 H 0.926 0.094 1.839 2.121 84 1 H 0.926 0.082 1.961 2.190 85 1 H 0.923 -0.009 3.211 2.802 86 1 H 0.926 0.061 2.191 2.314 87 7 N 1.837 -0.290 28.376 7.894 88 7 N 2.729 -0.133 23.885 7.258 89 1 H 0.860 0.173 1.257 1.757 90 1 H 0.859 0.213 1.044 1.601 Mol. C6AA /au·bohr⁶ : 109344.058158 Mol. C8AA /au·bohr⁸ : 2953674.151950 Mol. α(0) /au : 518.781256 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 3.459 -- 36 C 1.397 8 C 0.989 2 Mo 0.803 35 N 0.114 2 42 Mo 6.635 -- 87 N 1.795 1 N 0.803 11 N 0.765 3 N 0.586 35 N 0.569 6 N 0.545 88 N 0.287 63 N 0.106 3 7 N 3.375 -- 64 C 1.449 4 C 0.994 2 Mo 0.586 63 N 0.148 4 6 C 3.979 -- 3 N 0.994 5 C 0.989 20 H 0.959 21 H 0.949 5 6 C 3.950 -- 4 C 0.989 23 H 0.958 22 H 0.955 6 N 0.954 6 7 N 3.547 -- 7 C 0.964 9 C 0.963 5 C 0.954 2 Mo 0.545 7 6 C 3.948 -- 8 C 0.983 6 N 0.964 15 H 0.956 14 H 0.945 8 6 C 3.962 -- 1 N 0.989 7 C 0.983 12 H 0.949 13 H 0.943 9 6 C 3.951 -- 10 C 0.993 6 N 0.963 18 H 0.955 19 H 0.944 10 6 C 3.972 -- 9 C 0.993 11 N 0.979 17 H 0.950 16 H 0.948 11 7 N 3.485 -- 50 C 1.436 10 C 0.979 2 Mo 0.765 49 N 0.121 12 1 H 0.987 -- 8 C 0.949 13 1 H 0.987 -- 8 C 0.943 14 1 H 0.987 -- 7 C 0.945 15 1 H 0.985 -- 7 C 0.956 16 1 H 0.992 -- 10 C 0.948 17 1 H 0.990 -- 10 C 0.950 18 1 H 0.986 -- 9 C 0.955 19 1 H 0.988 -- 9 C 0.944 20 1 H 0.994 -- 4 C 0.959 21 1 H 0.995 -- 4 C 0.949 22 1 H 0.989 -- 5 C 0.955 23 1 H 0.987 -- 5 C 0.958 24 6 C 3.987 -- 25 C 1.027 67 H 0.981 68 H 0.948 66 H 0.948 25 6 C 3.900 -- 26 O 1.744 27 C 1.031 24 C 1.027 26 8 O 2.032 -- 25 C 1.744 27 6 C 3.982 -- 37 C 1.398 28 C 1.355 25 C 1.031 28 6 C 3.939 -- 29 C 1.448 27 C 1.355 69 H 0.960 29 6 C 3.976 -- 28 C 1.448 30 C 1.395 70 H 0.961 30 6 C 3.862 -- 29 C 1.395 32 C 1.322 31 F 0.971 31 9 F 1.104 -- 30 C 0.971 32 6 C 3.969 -- 37 C 1.371 30 C 1.322 33 C 1.017 33 6 C 3.894 -- 34 O 1.590 35 N 1.167 32 C 1.017 34 8 O 1.885 -- 33 C 1.590 35 N 0.123 35 7 N 3.431 -- 36 C 1.303 33 C 1.167 2 Mo 0.569 34 O 0.123 1 N 0.114 36 6 C 3.819 -- 1 N 1.397 35 N 1.303 71 H 0.920 37 6 C 3.933 -- 27 C 1.398 32 C 1.371 72 H 0.841 38 6 C 3.990 -- 39 C 1.015 75 H 0.982 73 H 0.954 74 H 0.954 39 6 C 3.914 -- 40 O 1.801 41 C 1.020 38 C 1.015 40 8 O 2.036 -- 39 C 1.801 41 6 C 3.986 -- 51 C 1.392 42 C 1.376 39 C 1.020 42 6 C 3.979 -- 43 C 1.454 41 C 1.376 76 H 0.960 43 6 C 3.985 -- 42 C 1.454 44 C 1.394 77 H 0.963 44 6 C 3.881 -- 43 C 1.394 46 C 1.348 45 F 0.961 45 9 F 1.092 -- 44 C 0.961 46 6 C 3.983 -- 51 C 1.408 44 C 1.348 47 C 0.989 47 6 C 3.934 -- 48 O 1.623 49 N 1.226 46 C 0.989 48 8 O 1.937 -- 47 C 1.623 49 N 0.133 49 7 N 3.057 -- 50 C 1.441 47 C 1.226 48 O 0.133 11 N 0.121 50 6 C 3.951 -- 49 N 1.441 11 N 1.436 78 H 0.862 51 6 C 3.979 -- 46 C 1.408 41 C 1.392 79 H 0.961 52 6 C 3.989 -- 53 C 1.016 80 H 0.980 82 H 0.961 81 H 0.945 53 6 C 3.914 -- 54 O 1.803 55 C 1.016 52 C 1.016 54 8 O 2.039 -- 53 C 1.803 55 6 C 3.985 -- 65 C 1.388 56 C 1.380 53 C 1.016 56 6 C 3.978 -- 57 C 1.450 55 C 1.380 83 H 0.960 57 6 C 3.984 -- 56 C 1.450 58 C 1.396 84 H 0.962 65 C 0.101 58 6 C 3.872 -- 57 C 1.396 60 C 1.352 59 F 0.946 59 9 F 1.075 -- 58 C 0.946 60 6 C 3.981 -- 65 C 1.412 58 C 1.352 61 C 0.971 61 6 C 3.932 -- 62 O 1.625 63 N 1.239 60 C 0.971 62 8 O 1.933 -- 61 C 1.625 63 N 0.146 63 7 N 3.182 -- 64 C 1.429 61 C 1.239 3 N 0.148 62 O 0.146 2 Mo 0.106 64 6 C 3.946 -- 3 N 1.449 63 N 1.429 85 H 0.931 65 6 C 3.982 -- 60 C 1.412 55 C 1.388 86 H 0.963 57 C 0.101 66 1 H 0.990 -- 24 C 0.948 67 1 H 0.993 -- 24 C 0.981 68 1 H 0.990 -- 24 C 0.948 69 1 H 0.991 -- 28 C 0.960 70 1 H 0.991 -- 29 C 0.961 71 1 H 0.994 -- 36 C 0.920 72 1 H 0.978 -- 37 C 0.841 73 1 H 0.992 -- 38 C 0.954 74 1 H 0.992 -- 38 C 0.954 75 1 H 0.994 -- 38 C 0.982 76 1 H 0.992 -- 42 C 0.960 77 1 H 0.992 -- 43 C 0.963 78 1 H 0.992 -- 50 C 0.862 79 1 H 0.995 -- 51 C 0.961 80 1 H 0.993 -- 52 C 0.980 81 1 H 0.991 -- 52 C 0.945 82 1 H 0.992 -- 52 C 0.961 83 1 H 0.991 -- 56 C 0.960 84 1 H 0.992 -- 57 C 0.962 85 1 H 0.997 -- 64 C 0.931 86 1 H 0.996 -- 65 C 0.963 87 7 N 3.261 -- 2 Mo 1.795 88 N 1.237 88 7 N 3.369 -- 87 N 1.237 89 H 0.924 90 H 0.884 2 Mo 0.287 89 1 H 0.963 -- 88 N 0.924 90 1 H 0.945 -- 88 N 0.884 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 7.944 4.695 1.036 full: 6.822 4.483 1.580 21.134 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -149.226 -66.867 73.518 146.911 76.016 75.708 q+dip: -141.946 -75.928 61.633 121.480 78.894 80.313 full: -138.413 -77.887 58.813 115.292 80.846 79.600 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 842.6761751 center of mass at/Å : -5.6392767 2.7162585 3.4714669 moments of inertia/u·Å² : 0.8475777E+04 0.1096755E+05 0.1612360E+05 rotational constants/cm⁻¹ : 0.1988919E-02 0.1537046E-02 0.1045526E-02 * 82 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9958505 2 42 Mo 3 7 N 2.0381752 (max) 3 7 N 4 6 C 1.4456505 4 6 C 5 6 C 1.5359814 5 6 C 6 7 N 1.4846986 6 7 N 7 6 C 1.4785675 1 7 N 8 6 C 1.4354412 7 6 C 8 6 C 1.5426007 6 7 N 9 6 C 1.4742569 9 6 C 10 6 C 1.5301589 2 42 Mo 11 7 N 2.0227764 10 6 C 11 7 N 1.4517837 8 6 C 12 1 H 1.0976775 8 6 C 13 1 H 1.0986534 7 6 C 14 1 H 1.0939400 7 6 C 15 1 H 1.0955881 10 6 C 16 1 H 1.0985105 10 6 C 17 1 H 1.0971597 9 6 C 18 1 H 1.0966323 9 6 C 19 1 H 1.0943799 4 6 C 20 1 H 1.0989926 4 6 C 21 1 H 1.1009870 5 6 C 22 1 H 1.0915127 5 6 C 23 1 H 1.0946722 25 6 C 26 8 O 1.2234797 27 6 C 28 6 C 1.3986089 28 6 C 29 6 C 1.3831113 29 6 C 30 6 C 1.3843714 30 6 C 32 6 C 1.3987672 33 6 C 34 8 O 1.2334314 33 6 C 35 7 N 1.3642636 1 7 N 36 6 C 1.3114459 35 7 N 36 6 C 1.3340294 27 6 C 37 6 C 1.3908296 32 6 C 37 6 C 1.3923357 39 6 C 40 8 O 1.2156419 41 6 C 42 6 C 1.3955065 42 6 C 43 6 C 1.3820861 43 6 C 44 6 C 1.3849058 44 6 C 46 6 C 1.3924578 47 6 C 48 8 O 1.2302963 47 6 C 49 7 N 1.3534516 11 7 N 50 6 C 1.3046269 49 7 N 50 6 C 1.3073698 41 6 C 51 6 C 1.3927367 46 6 C 51 6 C 1.3882095 53 6 C 54 8 O 1.2148999 55 6 C 56 6 C 1.3948890 56 6 C 57 6 C 1.3819125 57 6 C 58 6 C 1.3821761 58 6 C 60 6 C 1.3921865 61 6 C 62 8 O 1.2295667 61 6 C 63 7 N 1.3492586 3 7 N 64 6 C 1.3026407 63 7 N 64 6 C 1.3074381 55 6 C 65 6 C 1.3939934 60 6 C 65 6 C 1.3865330 24 6 C 66 1 H 1.0873682 24 6 C 67 1 H 1.0867719 24 6 C 68 1 H 1.0869884 28 6 C 69 1 H 1.0766810 29 6 C 70 1 H 1.0786080 36 6 C 71 1 H 1.0922387 37 6 C 72 1 H 1.0928591 38 6 C 73 1 H 1.0872750 38 6 C 74 1 H 1.0872816 38 6 C 75 1 H 1.0870635 42 6 C 76 1 H 1.0771518 43 6 C 77 1 H 1.0787827 50 6 C 78 1 H 1.0991895 51 6 C 79 1 H 1.0807933 52 6 C 80 1 H 1.0869343 52 6 C 81 1 H 1.0880584 52 6 C 82 1 H 1.0864117 56 6 C 83 1 H 1.0773341 57 6 C 84 1 H 1.0782927 64 6 C 85 1 H 1.1020308 65 6 C 86 1 H 1.0808536 2 42 Mo 87 7 N 1.7656115 87 7 N 88 7 N 1.3032946 88 7 N 89 1 H 1.0193702 (min) 88 7 N 90 1 H 1.0223655 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0896265 1.1020308 1.0766810 6 C 6 C 21 1.4106837 1.5426007 1.3819125 1 H 7 N 2 1.0208678 1.0223655 1.0193702 6 C 7 N 15 1.3803282 1.4846986 1.3026407 7 N 7 N 1 1.3032946 1.3032946 1.3032946 6 C 8 O 6 1.2245527 1.2334314 1.2148999 7 N 42 Mo 4 1.9556034 2.0381752 1.7656115 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -21.99 -11.79 7.13 8.13 12.69 17.91 eigval : 26.64 28.85 41.35 42.63 45.69 49.04 eigval : 55.87 60.52 65.11 74.65 77.51 86.76 eigval : 93.86 96.24 102.06 104.33 107.09 117.34 eigval : 119.01 127.29 131.42 136.94 138.28 145.23 eigval : 147.82 158.18 167.02 175.13 175.99 184.31 eigval : 190.34 193.86 195.51 204.86 213.38 224.25 eigval : 230.80 233.97 245.04 253.14 259.92 267.32 eigval : 274.50 285.28 289.48 296.71 299.20 305.71 eigval : 310.51 317.46 318.84 322.98 324.57 329.67 eigval : 337.62 357.52 363.61 366.85 374.16 384.53 eigval : 406.17 409.37 413.90 427.15 429.77 445.57 eigval : 448.80 452.08 455.91 467.24 467.80 473.61 eigval : 478.04 481.51 497.16 504.00 527.28 544.84 eigval : 555.92 556.45 557.98 560.16 562.63 580.07 eigval : 580.53 594.05 607.41 617.16 623.18 630.73 eigval : 640.34 643.97 653.23 660.04 666.03 678.31 eigval : 687.33 702.71 705.33 718.36 726.38 731.49 eigval : 732.68 772.16 793.37 806.08 820.72 822.62 eigval : 824.60 830.72 832.49 848.80 856.38 857.33 eigval : 878.27 881.24 899.99 901.41 904.60 904.65 eigval : 908.33 912.56 913.69 919.81 932.62 970.87 eigval : 979.87 981.95 982.42 985.69 991.01 992.40 eigval : 994.41 1035.46 1040.75 1046.63 1062.22 1068.70 eigval : 1074.64 1075.40 1089.11 1097.06 1099.62 1102.80 eigval : 1104.78 1115.33 1125.94 1134.97 1142.56 1145.67 eigval : 1148.15 1153.94 1155.78 1162.00 1178.55 1182.42 eigval : 1186.66 1193.71 1196.98 1199.26 1202.63 1213.48 eigval : 1221.38 1224.18 1224.64 1225.74 1227.85 1254.17 eigval : 1257.62 1264.34 1267.27 1268.32 1282.18 1293.07 eigval : 1301.39 1311.37 1325.61 1326.89 1328.84 1333.00 eigval : 1349.15 1350.15 1350.85 1353.55 1354.54 1356.25 eigval : 1381.77 1398.19 1400.42 1401.19 1421.12 1429.66 eigval : 1431.53 1435.71 1438.48 1438.93 1441.67 1443.60 eigval : 1444.94 1447.09 1447.89 1449.06 1450.05 1456.97 eigval : 1462.20 1462.58 1467.61 1479.89 1498.25 1524.35 eigval : 1545.09 1564.55 1565.46 1571.03 1574.29 1577.23 eigval : 1585.76 1610.29 1631.23 1639.05 1649.41 1694.06 eigval : 1697.17 2812.81 2842.72 2860.71 2873.48 2886.73 eigval : 2894.94 2898.20 2912.56 2922.03 2924.64 2926.64 eigval : 2939.92 2949.08 2952.99 2964.37 2990.76 3022.34 eigval : 3029.11 3032.06 3034.55 3036.86 3042.80 3054.52 eigval : 3057.10 3059.25 3087.43 3090.08 3104.50 3110.34 eigval : 3111.51 3121.72 3122.86 3125.14 3207.32 3257.49 reduced masses (amu) 1: 27.34 2: 12.90 3: 22.47 4: 14.82 5: 22.09 6: 15.45 7: 10.91 8: 13.39 9: 15.01 10: 13.07 11: 13.65 12: 13.73 13: 12.57 14: 12.49 15: 13.55 16: 14.70 17: 13.94 18: 18.99 19: 15.50 20: 14.93 21: 15.50 22: 12.90 23: 13.38 24: 15.22 25: 14.50 26: 17.16 27: 13.54 28: 16.76 29: 17.09 30: 15.04 31: 15.75 32: 12.70 33: 11.81 34: 14.19 35: 13.18 36: 18.01 37: 11.56 38: 13.24 39: 19.54 40: 8.86 41: 25.87 42: 12.70 43: 20.07 44: 17.91 45: 2.75 46: 12.89 47: 13.09 48: 12.83 49: 19.83 50: 13.05 51: 14.20 52: 14.19 53: 20.75 54: 11.48 55: 12.63 56: 13.19 57: 17.53 58: 13.49 59: 12.89 60: 13.48 61: 15.03 62: 14.75 63: 12.97 64: 13.40 65: 13.55 66: 12.90 67: 13.47 68: 12.96 69: 9.56 70: 9.81 71: 15.77 72: 15.67 73: 10.70 74: 11.14 75: 11.89 76: 12.32 77: 13.71 78: 16.07 79: 11.10 80: 12.02 81: 11.72 82: 12.73 83: 19.83 84: 10.45 85: 11.58 86: 10.67 87: 11.26 88: 11.59 89: 12.39 90: 11.28 91: 10.56 92: 12.37 93: 11.85 94: 12.30 95: 11.71 96: 11.59 97: 10.77 98: 10.63 99: 33.32 100: 10.66 101: 11.60 102: 11.90 103: 11.32 104: 11.08 105: 6.00 106: 9.93 107: 10.93 108: 11.57 109: 11.89 110: 12.12 111: 11.79 112: 12.37 113: 12.01 114: 11.91 115: 12.53 116: 5.31 117: 6.03 118: 11.91 119: 10.52 120: 5.28 121: 4.18 122: 4.33 123: 11.89 124: 5.74 125: 5.74 126: 4.11 127: 8.59 128: 6.84 129: 3.20 130: 10.24 131: 3.09 132: 4.27 133: 7.23 134: 5.04 135: 4.07 136: 10.11 137: 8.49 138: 8.82 139: 8.19 140: 6.74 141: 6.09 142: 6.09 143: 6.58 144: 6.64 145: 6.55 146: 7.16 147: 7.51 148: 8.20 149: 9.93 150: 10.37 151: 8.92 152: 9.91 153: 8.04 154: 7.00 155: 7.85 156: 7.34 157: 8.29 158: 8.89 159: 7.39 160: 10.66 161: 3.90 162: 5.69 163: 4.58 164: 5.22 165: 5.88 166: 3.85 167: 5.84 168: 4.98 169: 6.15 170: 8.13 171: 7.58 172: 6.18 173: 9.14 174: 6.87 175: 8.89 176: 4.90 177: 6.23 178: 4.90 179: 5.34 180: 11.58 181: 3.91 182: 10.60 183: 7.56 184: 7.79 185: 4.43 186: 4.37 187: 4.22 188: 2.84 189: 11.86 190: 11.68 191: 11.91 192: 3.68 193: 3.52 194: 3.71 195: 10.95 196: 3.27 197: 3.87 198: 3.30 199: 11.03 200: 11.68 201: 11.74 202: 11.14 203: 5.02 204: 2.25 205: 2.76 206: 12.70 207: 3.34 208: 8.99 209: 1.78 210: 2.71 211: 1.79 212: 2.24 213: 8.44 214: 1.66 215: 3.34 216: 9.58 217: 2.34 218: 9.21 219: 1.93 220: 1.89 221: 12.05 222: 11.76 223: 11.87 224: 11.85 225: 11.82 226: 11.85 227: 11.72 228: 12.64 229: 12.95 230: 12.67 231: 13.07 232: 13.02 233: 13.05 234: 13.31 235: 13.33 236: 1.69 237: 1.74 238: 1.89 239: 1.84 240: 1.92 241: 1.93 242: 1.54 243: 1.53 244: 1.61 245: 1.75 246: 1.64 247: 1.74 248: 1.76 249: 1.78 250: 1.74 251: 1.72 252: 1.77 253: 1.76 254: 1.96 255: 1.44 256: 1.64 257: 1.58 258: 1.78 259: 1.83 260: 1.77 261: 1.83 262: 1.82 263: 1.82 264: 1.82 265: 1.80 266: 1.88 267: 1.86 268: 1.86 269: 1.50 270: 2.03 IR intensities (km·mol⁻¹) 1: 0.73 2: 0.89 3: 1.26 4: 2.96 5: 0.64 6: 2.40 7: 10.39 8: 13.71 9: 0.14 10: 0.26 11: 1.81 12: 1.14 13: 2.34 14: 6.91 15: 3.43 16: 2.83 17: 5.84 18: 10.24 19: 0.62 20: 1.28 21: 6.76 22: 2.40 23: 4.95 24: 3.61 25: 2.48 26: 14.54 27: 10.25 28: 0.53 29: 7.96 30: 8.60 31: 13.01 32: 4.53 33: 5.65 34: 2.11 35: 7.53 36: 7.48 37: 4.43 38: 1.34 39: 0.73 40: 6.01 41: 0.82 42: 2.45 43: 1.77 44: 3.76 45: 1.55 46: 11.16 47: 5.64 48: 1.66 49: 21.79 50: 7.36 51: 9.49 52: 3.93 53: 9.21 54: 7.73 55: 5.80 56: 2.50 57: 42.55 58: 1.58 59: 5.12 60: 6.50 61: 6.67 62: 4.00 63: 12.75 64: 1.54 65: 3.63 66: 6.92 67: 9.01 68: 15.06 69: 79.54 70: 36.28 71: 12.62 72: 0.57 73: 9.41 74: 2.51 75: 8.82 76: 2.00 77: 16.08 78: 4.67 79: 11.00 80: 8.05 81: 7.18 82: 22.05 83: 73.37 84: 4.82 85: 3.45 86: 5.77 87: 2.84 88: 6.03 89: 16.26 90: 7.36 91: 6.49 92: 74.58 93: 40.52 94: 67.36 95: 7.27 96: 4.25 97: 2.36 98: 9.88 99: 38.67 100: 34.63 101: 32.46 102: 38.73 103: 9.73 104: 19.22 105:494.86 106:124.28 107: 2.59 108: 5.70 109: 0.53 110: 6.81 111: 23.16 112: 21.93 113: 17.50 114: 33.31 115: 45.78 116: 6.79 117: 61.07 118: 39.58 119: 28.77 120: 35.27 121: 23.73 122: 48.68 123: 37.50 124: 13.92 125: 18.63 126: 3.96 127: 7.43 128: 38.72 129: 1.07 130: 32.54 131: 2.97 132: 2.43 133: 37.89 134: 6.37 135: 2.69 136:104.47 137: 83.94 138: 8.53 139: 2.80 140: 14.53 141: 29.46 142: 23.12 143: 96.50 144: 54.35 145: 28.11 146: 4.11 147: 13.07 148: 18.40 149: 11.06 150:144.26 151: 96.30 152: 19.78 153: 49.88 154: 52.25 155: 26.97 156:185.80 157: 42.35 158:102.90 159: 4.11 160: 69.22 161: 16.46 162: 29.08 163: 15.57 164: 9.66 165: 21.54 166: 16.54 167:121.45 168: 62.61 169: 34.55 170:307.06 171:341.21 172: 25.49 173:113.03 174:182.04 175:323.46 176: 91.26 177:131.79 178: 22.58 179: 22.24 180:416.18 181: 2.35 182:216.11 183: 88.84 184: 62.67 185: 35.54 186: 18.42 187: 1.52 188: 39.38 189: 1.85 190: 11.48 191: 1.55 192: 23.14 193:109.12 194: 28.01 195: 7.26 196:107.14 197: 4.66 198: 96.66 199: 27.45 200:221.15 201:424.02 202:181.61 203:195.99 204: 10.39 205: 10.25 206:123.49 207: 65.96 208:171.26 209: 1.39 210: 59.46 211: 6.51 212: 44.24 213:134.50 214: 34.53 215: 24.64 216: 4.02 217: 17.94 218: 29.58 219: 22.76 220: 2.38 221:719.03 222:324.62 223:295.12 224:104.99 225:213.85 226:807.08 227:297.42 228:****** 229:215.03 230:****** 231:796.34 232:145.85 233: 90.76 234:515.09 235:490.21 236:204.40 237:177.14 238: 18.17 239: 20.35 240: 2.79 241: 2.93 242: 91.76 243: 52.26 244: 2.70 245: 15.33 246: 61.80 247: 44.95 248: 23.76 249: 0.93 250: 19.16 251: 2.06 252: 2.35 253: 1.81 254: 2.77 255: 10.13 256: 5.41 257: 10.02 258: 14.96 259: 3.99 260: 11.02 261: 5.78 262: 3.70 263: 11.27 264: 1.68 265: 2.20 266: 7.88 267: 6.94 268: 4.52 269: 52.59 270: 5.97 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 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 inverting freq 2 11.786900882772855 ................................................... : SETUP : :.................................................: : # frequencies 263 : : # imaginary freq. 1 : : 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 11.79 -2.29111 ( 0.31%) -1.48459 ( 99.69%) -1.48708 2 7.13 -2.58915 ( 0.04%) -1.63362 ( 99.96%) -1.63401 3 8.13 -2.51088 ( 0.07%) -1.59449 ( 99.93%) -1.59513 4 12.69 -2.24740 ( 0.41%) -1.46274 ( 99.59%) -1.46598 5 17.91 -2.04339 ( 1.62%) -1.36069 ( 98.38%) -1.37175 6 26.64 -1.80820 ( 7.46%) -1.24300 ( 92.54%) -1.28518 7 28.85 -1.76110 ( 9.98%) -1.21941 ( 90.02%) -1.27348 8 41.35 -1.54840 ( 31.87%) -1.11282 ( 68.13%) -1.25163 9 42.63 -1.53037 ( 34.58%) -1.10377 ( 65.42%) -1.25127 10 45.69 -1.48948 ( 41.08%) -1.08325 ( 58.92%) -1.25013 11 49.04 -1.44777 ( 48.06%) -1.06231 ( 51.94%) -1.24754 12 55.87 -1.37091 ( 60.92%) -1.02367 ( 39.08%) -1.23520 13 60.52 -1.32379 ( 68.22%) -0.99995 ( 31.78%) -1.22089 14 65.11 -1.28084 ( 74.20%) -0.97832 ( 25.80%) -1.20278 15 74.65 -1.20060 ( 83.25%) -0.93782 ( 16.75%) -1.15658 16 77.51 -1.17858 ( 85.24%) -0.92668 ( 14.76%) -1.14140 17 86.76 -1.11267 ( 90.06%) -0.89329 ( 9.94%) -1.09087 18 93.86 -1.06680 ( 92.55%) -0.86999 ( 7.45%) -1.05213 19 96.24 -1.05216 ( 93.21%) -0.86255 ( 6.79%) -1.03929 20 102.06 -1.01804 ( 94.55%) -0.84516 ( 5.45%) -1.00862 21 104.33 -1.00529 ( 94.99%) -0.83865 ( 5.01%) -0.99694 22 107.09 -0.99013 ( 95.46%) -0.83090 ( 4.54%) -0.98291 23 117.34 -0.93732 ( 96.81%) -0.80385 ( 3.19%) -0.93306 24 119.01 -0.92915 ( 96.98%) -0.79965 ( 3.02%) -0.92524 25 127.29 -0.89047 ( 97.67%) -0.77974 ( 2.33%) -0.88790 26 131.42 -0.87215 ( 97.95%) -0.77027 ( 2.05%) -0.87006 27 136.94 -0.84858 ( 98.25%) -0.75807 ( 1.75%) -0.84700 28 138.28 -0.84303 ( 98.32%) -0.75520 ( 1.68%) -0.84156 29 145.23 -0.81508 ( 98.61%) -0.74066 ( 1.39%) -0.81404 30 147.82 -0.80504 ( 98.71%) -0.73543 ( 1.29%) -0.80414 31 158.18 -0.76666 ( 99.01%) -0.71536 ( 0.99%) -0.76615 32 167.02 -0.73607 ( 99.20%) -0.69926 ( 0.80%) -0.73578 33 175.13 -0.70952 ( 99.34%) -0.68521 ( 0.66%) -0.70936 34 175.99 -0.70676 ( 99.35%) -0.68375 ( 0.65%) -0.70662 35 184.31 -0.68106 ( 99.46%) -0.67007 ( 0.54%) -0.68100 36 190.34 -0.66323 ( 99.53%) -0.66053 ( 0.47%) -0.66322 37 193.86 -0.65311 ( 99.56%) -0.65510 ( 0.44%) -0.65312 38 195.51 -0.64845 ( 99.57%) -0.65259 ( 0.43%) -0.64847 39 204.86 -0.62285 ( 99.65%) -0.63876 ( 0.35%) -0.62290 40 213.38 -0.60063 ( 99.70%) -0.62668 ( 0.30%) -0.60071 41 224.25 -0.57379 ( 99.75%) -0.61196 ( 0.25%) -0.57388 42 230.80 -0.55835 ( 99.78%) -0.60344 ( 0.22%) -0.55845 43 233.97 -0.55107 ( 99.79%) -0.59940 ( 0.21%) -0.55117 44 245.04 -0.52652 ( 99.83%) -0.58570 ( 0.17%) -0.52662 45 253.14 -0.50943 ( 99.85%) -0.57607 ( 0.15%) -0.50953 46 259.92 -0.49562 ( 99.86%) -0.56824 ( 0.14%) -0.49572 47 267.32 -0.48105 ( 99.88%) -0.55992 ( 0.12%) -0.48114 48 274.50 -0.46741 ( 99.89%) -0.55207 ( 0.11%) -0.46750 49 285.28 -0.44776 ( 99.91%) -0.54066 ( 0.09%) -0.44785 50 289.48 -0.44036 ( 99.91%) -0.53632 ( 0.09%) -0.44044 51 296.71 -0.42796 ( 99.92%) -0.52902 ( 0.08%) -0.42804 52 299.20 -0.42378 ( 99.92%) -0.52655 ( 0.08%) -0.42386 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.111E+27 31910.492 185.129 203.923 ROT 0.935E+08 888.752 2.981 39.454 INT 0.104E+35 32799.244 188.110 243.378 TR 0.237E+29 1481.254 4.968 46.050 TOT 34280.4982 193.0785 289.4279 1210.9663 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.546295E-01 0.709648E+00 0.137517E+00 0.572132E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -161.564272042109 Eh :: ::.................................................:: :: total energy -162.136403933687 Eh :: :: zero point energy 0.655018974201 Eh :: :: G(RRHO) w/o ZPVE -0.082887082623 Eh :: :: G(RRHO) contrib. 0.572131891578 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 2 significant imaginary frequencies writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -162.136403933687 Eh | | TOTAL ENTHALPY -161.426755508315 Eh | | TOTAL FREE ENERGY -161.564272042109 Eh | | GRADIENT NORM 0.000578167884 Eh/α | | HOMO-LUMO GAP 0.210940833018 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:30:33.948 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 29.790 sec * cpu-time: 0 d, 0 h, 5 min, 48.925 sec * ratio c/w: 11.713 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.270 sec * cpu-time: 0 d, 0 h, 0 min, 3.224 sec * ratio c/w: 11.941 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.197 sec * cpu-time: 0 d, 0 h, 1 min, 38.296 sec * ratio c/w: 11.991 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.063 sec * cpu-time: 0 d, 0 h, 4 min, 4.628 sec * ratio c/w: 11.614 speedup