----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:49:59.043 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111222 # atoms in fragment 1/2: 118 4 fragment masses (1/2) : 694.99 30.03 CMA distance (Bohr) : 5.276 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 266 : : # atomic orbitals 265 : : # shells 169 : : # electrons 268 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -143.9251364 -0.143925E+03 0.165E-05 1.90 0.0 T 2 -143.9251364 0.130740E-11 0.201E-05 1.90 450.1 T 3 -143.9251364 -0.255795E-11 0.933E-06 1.90 970.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6681728 -18.1819 ... ... ... ... 128 2.0000 -0.3830985 -10.4246 129 2.0000 -0.3808985 -10.3648 130 2.0000 -0.3374349 -9.1821 131 2.0000 -0.3322256 -9.0403 132 2.0000 -0.3187702 -8.6742 133 2.0000 -0.3038616 -8.2685 134 2.0000 -0.2809849 -7.6460 (HOMO) 135 -0.2109957 -5.7415 (LUMO) 136 -0.1896105 -5.1596 137 -0.1646991 -4.4817 138 -0.1456135 -3.9623 139 -0.0586824 -1.5968 ... ... ... 265 1.7240048 46.9126 ------------------------------------------------------------- HL-Gap 0.0699892 Eh 1.9045 eV Fermi-level -0.2459903 Eh -6.6937 eV SCC (total) 0 d, 0 h, 0 min, 0.176 sec SCC setup ... 0 min, 0.004 sec ( 2.521%) Dispersion ... 0 min, 0.004 sec ( 2.434%) classical contributions ... 0 min, 0.000 sec ( 0.259%) integral evaluation ... 0 min, 0.016 sec ( 9.321%) iterations ... 0 min, 0.050 sec ( 28.576%) molecular gradient ... 0 min, 0.098 sec ( 55.969%) printout ... 0 min, 0.002 sec ( 0.897%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.137771721347 Eh :: :: total w/o Gsasa/hb -142.098890743187 Eh :: :: gradient norm 0.088447946387 Eh/a0 :: :: HOMO-LUMO gap 1.904503371457 eV :: ::.................................................:: :: SCC energy -143.925136352340 Eh :: :: -> isotropic ES 0.086572602313 Eh :: :: -> anisotropic ES 0.049873512458 Eh :: :: -> anisotropic XC 0.090086528084 Eh :: :: -> dispersion -0.151930455003 Eh :: :: -> Gsolv -0.042898314198 Eh :: :: -> Gelec -0.004017336038 Eh :: :: -> Gsasa -0.043404858032 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.778502197660 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 366 : : ANC micro-cycles 20 : : degrees of freedom 360 : :.................................................: : 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 1.0030830963446268E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010040 0.010047 0.010102 0.010239 0.010320 0.010405 0.010427 0.010533 0.010617 0.010638 0.010733 Highest eigenvalues 1.352371 1.354858 1.361694 1.394798 1.401994 2.079440 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -143.9251364 -0.143925E+03 0.427E-06 1.90 0.0 T 2 -143.9251364 0.332534E-11 0.959E-06 1.90 944.1 T 3 -143.9251364 -0.332534E-11 0.859E-07 1.90 10544.2 T SCC iter. ... 0 min, 0.043 sec gradient ... 0 min, 0.098 sec * total energy : -142.1377717 Eh change 0.2842171E-13 Eh gradient norm : 0.0884479 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3454020 α lambda -0.1608616E-01 maximum displ.: 0.1317723 α in ANC's #86, #149, #228, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -144.0130482 -0.144013E+03 0.172E-01 2.01 0.0 T 2 -144.0130190 0.292000E-04 0.224E-01 2.03 1.0 T 3 -144.0133146 -0.295530E-03 0.827E-02 2.01 1.0 T 4 -144.0133349 -0.203198E-04 0.484E-02 2.02 1.0 T 5 -144.0133435 -0.861400E-05 0.328E-02 2.02 1.0 T 6 -144.0133510 -0.749869E-05 0.439E-03 2.02 2.1 T 7 -144.0133511 -0.950669E-07 0.357E-03 2.02 2.5 T 8 -144.0133513 -0.168531E-06 0.158E-03 2.02 5.7 T 9 -144.0133513 -0.402764E-09 0.854E-04 2.02 10.6 T 10 -144.0133513 -0.269548E-07 0.345E-04 2.02 26.3 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.098 sec * total energy : -142.1486308 Eh change -0.1085908E-01 Eh gradient norm : 0.0374892 Eh/α predicted -0.9004015E-02 ( -17.08%) displ. norm : 0.3098366 α lambda -0.4807497E-02 maximum displ.: 0.1230745 α in ANC's #86, #53, #17, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -144.0615105 -0.144062E+03 0.124E-01 2.09 0.0 T 2 -144.0605703 0.940275E-03 0.146E-01 2.13 1.0 T 3 -144.0617013 -0.113101E-02 0.654E-02 2.10 1.0 T 4 -144.0619094 -0.208100E-03 0.458E-02 2.11 1.0 T 5 -144.0619224 -0.129709E-04 0.251E-02 2.11 1.0 T 6 -144.0619359 -0.135655E-04 0.547E-03 2.11 1.7 T 7 -144.0619362 -0.320889E-06 0.333E-03 2.11 2.7 T 8 -144.0619362 0.227459E-07 0.152E-03 2.11 5.9 T 9 -144.0619363 -0.820019E-07 0.524E-04 2.11 17.3 T 10 -144.0619363 -0.582833E-08 0.364E-04 2.11 24.9 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.098 sec * total energy : -142.1509395 Eh change -0.2308656E-02 Eh gradient norm : 0.0158328 Eh/α predicted -0.2638432E-02 ( 14.28%) displ. norm : 0.3984226 α lambda -0.3276706E-02 maximum displ.: 0.1093202 α in ANC's #14, #53, #15, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -144.0789396 -0.144079E+03 0.282E-01 2.06 0.0 T 2 -144.0781978 0.741804E-03 0.534E-01 2.05 1.0 T 3 -144.0792987 -0.110090E-02 0.658E-02 2.05 1.0 T 4 -144.0793029 -0.420896E-05 0.558E-02 2.05 1.0 T 5 -144.0793153 -0.124037E-04 0.219E-02 2.05 1.0 T 6 -144.0793192 -0.387096E-05 0.353E-03 2.05 2.6 T 7 -144.0793187 0.457162E-06 0.401E-03 2.05 2.3 T 8 -144.0793193 -0.552626E-06 0.183E-03 2.05 5.0 T 9 -144.0793194 -0.718825E-07 0.101E-03 2.05 8.9 T 10 -144.0793194 -0.136958E-07 0.283E-04 2.05 31.9 T 11 -144.0793194 -0.938854E-09 0.149E-04 2.05 60.8 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.098 sec * total energy : -142.1490043 Eh change 0.1935142E-02 Eh gradient norm : 0.0394659 Eh/α predicted -0.1898430E-02 (-198.10%) displ. norm : 0.2029618 α lambda -0.5457223E-02 maximum displ.: 0.0779306 α in ANC's #53, #86, #67, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -144.0633640 -0.144063E+03 0.179E-01 2.09 0.0 T 2 -144.0620373 0.132673E-02 0.350E-01 2.11 1.0 T 3 -144.0637836 -0.174626E-02 0.440E-02 2.10 1.0 T 4 -144.0637828 0.731002E-06 0.463E-02 2.10 1.0 T 5 -144.0637911 -0.824033E-05 0.147E-02 2.10 1.0 T 6 -144.0637932 -0.212741E-05 0.318E-03 2.10 2.8 T 7 -144.0637932 0.149478E-07 0.291E-03 2.10 3.1 T 8 -144.0637932 -0.591298E-07 0.115E-03 2.10 7.8 T 9 -144.0637932 0.252646E-08 0.620E-04 2.10 14.6 T 10 -144.0637932 -0.183323E-07 0.204E-04 2.10 44.4 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.098 sec * total energy : -142.1518962 Eh change -0.2891857E-02 Eh gradient norm : 0.0069458 Eh/α predicted -0.2841027E-02 ( -1.76%) displ. norm : 0.1386100 α lambda -0.3134484E-03 maximum displ.: 0.0512057 α in ANC's #6, #17, #9, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -144.0594489 -0.144059E+03 0.212E-02 2.11 0.0 T 2 -144.0594347 0.142259E-04 0.329E-02 2.10 1.0 T 3 -144.0594538 -0.190967E-04 0.885E-03 2.10 1.0 T 4 -144.0594539 -0.135235E-06 0.540E-03 2.11 1.7 T 5 -144.0594541 -0.173282E-06 0.224E-03 2.10 4.0 T 6 -144.0594541 -0.469188E-07 0.563E-04 2.10 16.1 T 7 -144.0594541 -0.251416E-08 0.518E-04 2.10 17.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.098 sec * total energy : -142.1521413 Eh change -0.2451597E-03 Eh gradient norm : 0.0030933 Eh/α predicted -0.1597353E-03 ( -34.84%) displ. norm : 0.3611401 α lambda -0.5009740E-03 maximum displ.: 0.1406350 α in ANC's #6, #9, #17, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -144.0555219 -0.144056E+03 0.342E-02 2.10 0.0 T 2 -144.0555158 0.615729E-05 0.333E-02 2.10 1.0 T 3 -144.0555220 -0.620782E-05 0.230E-02 2.10 1.0 T 4 -144.0555268 -0.480842E-05 0.399E-03 2.10 2.3 T 5 -144.0555269 -0.867614E-07 0.380E-03 2.10 2.4 T 6 -144.0555271 -0.241594E-06 0.844E-04 2.10 10.7 T 7 -144.0555271 0.373765E-08 0.396E-04 2.10 22.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.098 sec * total energy : -142.1524823 Eh change -0.3409370E-03 Eh gradient norm : 0.0046143 Eh/α predicted -0.2831570E-03 ( -16.95%) displ. norm : 0.3081783 α lambda -0.2676984E-03 maximum displ.: 0.1305706 α in ANC's #6, #9, #18, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -144.0559412 -0.144056E+03 0.339E-02 2.11 0.0 T 2 -144.0559306 0.105898E-04 0.590E-02 2.11 1.0 T 3 -144.0559457 -0.150424E-04 0.117E-02 2.11 1.0 T 4 -144.0559455 0.122571E-06 0.955E-03 2.11 1.0 T 5 -144.0559459 -0.351778E-06 0.241E-03 2.11 3.8 T 6 -144.0559460 -0.550685E-07 0.610E-04 2.11 14.8 T 7 -144.0559459 0.297393E-08 0.708E-04 2.11 12.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.098 sec * total energy : -142.1526845 Eh change -0.2021839E-03 Eh gradient norm : 0.0052144 Eh/α predicted -0.1465636E-03 ( -27.51%) displ. norm : 0.3374843 α lambda -0.2578707E-03 maximum displ.: 0.1517666 α in ANC's #6, #9, #18, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -144.0591845 -0.144059E+03 0.297E-02 2.12 0.0 T 2 -144.0591761 0.832129E-05 0.453E-02 2.12 1.0 T 3 -144.0591895 -0.133354E-04 0.126E-02 2.12 1.0 T 4 -144.0591896 -0.918723E-07 0.991E-03 2.12 1.0 T 5 -144.0591899 -0.314813E-06 0.404E-03 2.12 2.2 T 6 -144.0591900 -0.122110E-06 0.679E-04 2.12 13.3 T 7 -144.0591900 0.231910E-08 0.808E-04 2.12 11.2 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.098 sec * total energy : -142.1528808 Eh change -0.1963286E-03 Eh gradient norm : 0.0036437 Eh/α predicted -0.1436242E-03 ( -26.85%) displ. norm : 0.3326136 α lambda -0.2101551E-03 maximum displ.: 0.1565041 α in ANC's #6, #9, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -144.0622889 -0.144062E+03 0.311E-02 2.12 0.0 T 2 -144.0622615 0.274555E-04 0.520E-02 2.12 1.0 T 3 -144.0623002 -0.387140E-04 0.122E-02 2.12 1.0 T 4 -144.0623003 -0.106860E-06 0.112E-02 2.12 1.0 T 5 -144.0623006 -0.344211E-06 0.484E-03 2.12 1.9 T 6 -144.0623008 -0.195177E-06 0.919E-04 2.12 9.9 T 7 -144.0623008 0.444658E-09 0.962E-04 2.12 9.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.098 sec * total energy : -142.1530342 Eh change -0.1534443E-03 Eh gradient norm : 0.0022839 Eh/α predicted -0.1167028E-03 ( -23.94%) displ. norm : 0.2808059 α lambda -0.1324424E-03 maximum displ.: 0.1354073 α in ANC's #6, #9, #12, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -144.0636401 -0.144064E+03 0.198E-02 2.12 0.0 T 2 -144.0636243 0.158327E-04 0.192E-02 2.12 1.0 T 3 -144.0636375 -0.132323E-04 0.147E-02 2.12 1.0 T 4 -144.0636473 -0.971423E-05 0.723E-03 2.12 1.3 T 5 -144.0636476 -0.320931E-06 0.455E-03 2.12 2.0 T 6 -144.0636478 -0.209016E-06 0.672E-04 2.12 13.5 T 7 -144.0636478 0.461569E-10 0.701E-04 2.12 12.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.098 sec * total energy : -142.1531331 Eh change -0.9890660E-04 Eh gradient norm : 0.0025747 Eh/α predicted -0.7144431E-04 ( -27.77%) displ. norm : 0.2553064 α lambda -0.1050935E-03 maximum displ.: 0.1231320 α in ANC's #6, #11, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -144.0634268 -0.144063E+03 0.192E-02 2.12 0.0 T 2 -144.0634051 0.216724E-04 0.225E-02 2.11 1.0 T 3 -144.0634309 -0.257084E-04 0.119E-02 2.11 1.0 T 4 -144.0634353 -0.443100E-05 0.681E-03 2.11 1.3 T 5 -144.0634352 0.448767E-07 0.444E-03 2.11 2.0 T 6 -144.0634356 -0.400881E-06 0.620E-04 2.11 14.6 T 7 -144.0634356 -0.589068E-09 0.633E-04 2.11 14.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.098 sec * total energy : -142.1532141 Eh change -0.8096213E-04 Eh gradient norm : 0.0024178 Eh/α predicted -0.5597399E-04 ( -30.86%) displ. norm : 0.2719431 α lambda -0.9877781E-04 maximum displ.: 0.1299002 α in ANC's #6, #11, #13, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -144.0621667 -0.144062E+03 0.267E-02 2.11 0.0 T 2 -144.0621508 0.158945E-04 0.435E-02 2.10 1.0 T 3 -144.0621729 -0.220611E-04 0.996E-03 2.10 1.0 T 4 -144.0621731 -0.202132E-06 0.655E-03 2.10 1.4 T 5 -144.0621734 -0.293325E-06 0.411E-03 2.10 2.2 T 6 -144.0621735 -0.144961E-06 0.596E-04 2.10 15.2 T 7 -144.0621735 0.101494E-09 0.701E-04 2.10 12.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.098 sec * total energy : -142.1532886 Eh change -0.7447359E-04 Eh gradient norm : 0.0020092 Eh/α predicted -0.5304164E-04 ( -28.78%) displ. norm : 0.2508918 α lambda -0.7878164E-04 maximum displ.: 0.1181055 α in ANC's #6, #11, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -144.0609700 -0.144061E+03 0.165E-02 2.10 0.0 T 2 -144.0609654 0.462379E-05 0.172E-02 2.09 1.0 T 3 -144.0609705 -0.507761E-05 0.107E-02 2.10 1.0 T 4 -144.0609725 -0.196347E-05 0.466E-03 2.10 1.9 T 5 -144.0609726 -0.113531E-06 0.297E-03 2.10 3.1 T 6 -144.0609727 -0.116328E-06 0.425E-04 2.10 21.3 T 7 -144.0609727 0.287912E-10 0.395E-04 2.10 22.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.098 sec * total energy : -142.1533477 Eh change -0.5910241E-04 Eh gradient norm : 0.0022001 Eh/α predicted -0.4187108E-04 ( -29.16%) displ. norm : 0.2242049 α lambda -0.6512403E-04 maximum displ.: 0.1047424 α in ANC's #6, #5, #11, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -144.0603801 -0.144060E+03 0.130E-02 2.09 0.0 T 2 -144.0603802 -0.129182E-06 0.928E-03 2.09 1.0 T 3 -144.0603797 0.449824E-06 0.939E-03 2.09 1.0 T 4 -144.0603804 -0.675601E-06 0.179E-03 2.09 5.1 T 5 -144.0603805 -0.549889E-07 0.162E-03 2.09 5.6 T 6 -144.0603806 -0.125820E-06 0.335E-04 2.09 27.0 T 7 -144.0603806 -0.509061E-09 0.368E-04 2.09 24.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.098 sec * total energy : -142.1533971 Eh change -0.4942791E-04 Eh gradient norm : 0.0021588 Eh/α predicted -0.3420217E-04 ( -30.80%) displ. norm : 0.2091625 α lambda -0.5844121E-04 maximum displ.: 0.0960915 α in ANC's #6, #5, #11, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -144.0605121 -0.144061E+03 0.220E-02 2.09 0.0 T 2 -144.0605058 0.626453E-05 0.418E-02 2.09 1.0 T 3 -144.0605141 -0.830789E-05 0.660E-03 2.09 1.4 T 4 -144.0605141 0.146954E-08 0.284E-03 2.09 3.2 T 5 -144.0605142 -0.522832E-07 0.136E-03 2.09 6.7 T 6 -144.0605142 -0.139729E-07 0.347E-04 2.09 26.1 T 7 -144.0605142 -0.447358E-10 0.375E-04 2.09 24.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.098 sec * total energy : -142.1534407 Eh change -0.4358597E-04 Eh gradient norm : 0.0020494 Eh/α predicted -0.3049928E-04 ( -30.03%) displ. norm : 0.1906374 α lambda -0.4596301E-04 maximum displ.: 0.0896777 α in ANC's #6, #5, #11, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -144.0609504 -0.144061E+03 0.265E-02 2.09 0.0 T 2 -144.0609400 0.103805E-04 0.533E-02 2.09 1.0 T 3 -144.0609535 -0.135282E-04 0.633E-03 2.09 1.4 T 4 -144.0609535 0.109227E-07 0.384E-03 2.09 2.4 T 5 -144.0609536 -0.699887E-07 0.137E-03 2.09 6.6 T 6 -144.0609536 -0.151906E-07 0.371E-04 2.09 24.4 T 7 -144.0609536 -0.309797E-10 0.436E-04 2.09 20.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.098 sec * total energy : -142.1534743 Eh change -0.3361545E-04 Eh gradient norm : 0.0014469 Eh/α predicted -0.2381986E-04 ( -29.14%) displ. norm : 0.2390860 α lambda -0.3317826E-04 maximum displ.: 0.1124420 α in ANC's #6, #5, #11, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -144.0619389 -0.144062E+03 0.466E-02 2.10 0.0 T 2 -144.0619044 0.345631E-04 0.981E-02 2.10 1.0 T 3 -144.0619491 -0.447362E-04 0.920E-03 2.10 1.0 T 4 -144.0619490 0.140613E-06 0.976E-03 2.10 1.0 T 5 -144.0619493 -0.333194E-06 0.182E-03 2.10 5.0 T 6 -144.0619493 -0.315027E-07 0.569E-04 2.10 15.9 T 7 -144.0619493 0.105382E-08 0.677E-04 2.10 13.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.098 sec * total energy : -142.1535042 Eh change -0.2988694E-04 Eh gradient norm : 0.0012866 Eh/α predicted -0.1701182E-04 ( -43.08%) displ. norm : 0.2419012 α lambda 0.1399246E-04 maximum displ.: 0.1138312 α in ANC's #6, #5, #11, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -144.0624195 -0.144062E+03 0.465E-02 2.11 0.0 T 2 -144.0623837 0.358612E-04 0.981E-02 2.11 1.0 T 3 -144.0624301 -0.463929E-04 0.926E-03 2.11 1.0 T 4 -144.0624299 0.144071E-06 0.983E-03 2.11 1.0 T 5 -144.0624303 -0.337722E-06 0.187E-03 2.11 4.8 T 6 -144.0624303 -0.333131E-07 0.595E-04 2.11 15.2 T 7 -144.0624303 0.134057E-08 0.703E-04 2.11 12.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.098 sec * total energy : -142.1534947 Eh change 0.9439277E-05 Eh gradient norm : 0.0023856 Eh/α predicted 0.7175043E-05 ( -23.99%) displ. norm : 0.0930530 α lambda -0.2817771E-04 maximum displ.: 0.0367596 α in ANC's #6, #11, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -144.0623566 -0.144062E+03 0.226E-02 2.10 0.0 T 2 -144.0623488 0.779217E-05 0.474E-02 2.10 1.0 T 3 -144.0623589 -0.100674E-04 0.424E-03 2.10 2.1 T 4 -144.0623589 0.338123E-07 0.459E-03 2.10 2.0 T 5 -144.0623589 -0.749280E-07 0.841E-04 2.10 10.8 T 6 -144.0623589 -0.711717E-08 0.275E-04 2.10 33.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.098 sec * total energy : -142.1535158 Eh change -0.2100935E-04 Eh gradient norm : 0.0013433 Eh/α predicted -0.1421290E-04 ( -32.35%) displ. norm : 0.1361921 α lambda -0.2468427E-04 maximum displ.: 0.0497972 α in ANC's #11, #6, #18, ... * RMSD in coord.: 0.3038673 α energy gain -0.1574404E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9787435074316158E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010014 0.010052 0.010077 0.010179 0.010269 0.010384 0.010451 0.010564 0.010596 0.010638 0.010902 Highest eigenvalues 1.429923 1.438527 1.453343 1.467216 1.475680 2.229558 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -144.0613615 -0.144061E+03 0.140E-02 2.10 0.0 T 2 -144.0613539 0.763934E-05 0.202E-02 2.10 1.0 T 3 -144.0613640 -0.101423E-04 0.659E-03 2.10 1.4 T 4 -144.0613643 -0.231016E-06 0.583E-03 2.10 1.6 T 5 -144.0613644 -0.151976E-06 0.227E-03 2.10 4.0 T 6 -144.0613645 -0.564644E-07 0.392E-04 2.10 23.1 T 7 -144.0613645 -0.348791E-09 0.300E-04 2.10 30.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.098 sec * total energy : -142.1535295 Eh change -0.1374646E-04 Eh gradient norm : 0.0011403 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0250865 α lambda -0.1225711E-05 maximum displ.: 0.0093258 α in ANC's #12, #5, #10, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -144.0617335 -0.144062E+03 0.557E-03 2.10 0.0 T 2 -144.0617315 0.200058E-05 0.783E-03 2.10 1.2 T 3 -144.0617341 -0.259223E-05 0.276E-03 2.10 3.3 T 4 -144.0617342 -0.101634E-06 0.174E-03 2.10 5.2 T 5 -144.0617342 -0.282661E-07 0.790E-04 2.10 11.5 T 6 -144.0617342 -0.262756E-07 0.155E-04 2.10 58.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.098 sec * total energy : -142.1535297 Eh change -0.2316885E-06 Eh gradient norm : 0.0013868 Eh/α predicted -0.2693406E-05 (1062.51%) displ. norm : 0.0650523 α lambda -0.1532234E-04 maximum displ.: 0.0230287 α in ANC's #5, #12, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -144.0626023 -0.144063E+03 0.179E-02 2.10 0.0 T 2 -144.0625883 0.140306E-04 0.360E-02 2.10 1.0 T 3 -144.0626068 -0.185244E-04 0.477E-03 2.10 1.9 T 4 -144.0626068 0.211020E-07 0.524E-03 2.10 1.7 T 5 -144.0626069 -0.836949E-07 0.168E-03 2.10 5.4 T 6 -144.0626069 -0.286848E-07 0.501E-04 2.10 18.1 T 7 -144.0626069 -0.283165E-09 0.302E-04 2.10 30.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.098 sec * total energy : -142.1535365 Eh change -0.6783244E-05 Eh gradient norm : 0.0023211 Eh/α predicted -0.7676554E-05 ( 13.17%) displ. norm : 0.0153398 α lambda -0.8100735E-05 maximum displ.: 0.0056636 α in ANC's #12, #5, #22, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -144.0621983 -0.144062E+03 0.685E-03 2.10 0.0 T 2 -144.0621969 0.145974E-05 0.146E-02 2.10 1.0 T 3 -144.0621987 -0.188662E-05 0.172E-03 2.10 5.3 T 4 -144.0621987 0.104207E-07 0.211E-03 2.10 4.3 T 5 -144.0621987 -0.183473E-07 0.293E-04 2.10 30.9 T 6 -144.0621988 -0.824429E-09 0.174E-04 2.10 52.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.098 sec * total energy : -142.1535429 Eh change -0.6356416E-05 Eh gradient norm : 0.0013328 Eh/α predicted -0.4051785E-05 ( -36.26%) displ. norm : 0.0800111 α lambda -0.1139117E-04 maximum displ.: 0.0311942 α in ANC's #5, #12, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -144.0612985 -0.144061E+03 0.167E-02 2.10 0.0 T 2 -144.0612911 0.741052E-05 0.354E-02 2.10 1.0 T 3 -144.0613008 -0.965622E-05 0.427E-03 2.10 2.1 T 4 -144.0613007 0.586382E-07 0.511E-03 2.10 1.8 T 5 -144.0613008 -0.101157E-06 0.102E-03 2.10 8.9 T 6 -144.0613008 -0.116757E-07 0.364E-04 2.10 24.9 T 7 -144.0613008 -0.302919E-09 0.248E-04 2.10 36.5 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.098 sec * total energy : -142.1535517 Eh change -0.8817520E-05 Eh gradient norm : 0.0011441 Eh/α predicted -0.5713778E-05 ( -35.20%) displ. norm : 0.0696755 α lambda -0.5279300E-05 maximum displ.: 0.0275386 α in ANC's #5, #4, #10, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -144.0614324 -0.144061E+03 0.490E-03 2.10 0.0 T 2 -144.0614314 0.941338E-06 0.577E-03 2.10 1.6 T 3 -144.0614325 -0.106770E-05 0.292E-03 2.10 3.1 T 4 -144.0614326 -0.145777E-06 0.249E-03 2.10 3.6 T 5 -144.0614326 -0.247529E-07 0.459E-04 2.10 19.7 T 6 -144.0614327 -0.239544E-08 0.151E-04 2.10 59.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.098 sec * total energy : -142.1535586 Eh change -0.6945987E-05 Eh gradient norm : 0.0009317 Eh/α predicted -0.2669177E-05 ( -61.57%) displ. norm : 0.1799161 α lambda -0.1195742E-04 maximum displ.: 0.0721081 α in ANC's #5, #4, #10, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -144.0618673 -0.144062E+03 0.109E-02 2.10 0.0 T 2 -144.0618655 0.181224E-05 0.833E-03 2.10 1.1 T 3 -144.0618624 0.317147E-05 0.996E-03 2.10 1.0 T 4 -144.0618680 -0.559411E-05 0.368E-03 2.10 2.5 T 5 -144.0618681 -0.146550E-06 0.119E-03 2.10 7.6 T 6 -144.0618681 -0.179558E-07 0.267E-04 2.10 33.9 T 7 -144.0618681 -0.100442E-08 0.270E-04 2.10 33.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.098 sec * total energy : -142.1535702 Eh change -0.1153796E-04 Eh gradient norm : 0.0005888 Eh/α predicted -0.6065185E-05 ( -47.43%) displ. norm : 0.1209494 α lambda -0.4952450E-05 maximum displ.: 0.0504149 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -144.0619579 -0.144062E+03 0.854E-03 2.10 0.0 T 2 -144.0619576 0.306862E-06 0.943E-03 2.10 1.0 T 3 -144.0619581 -0.444871E-06 0.516E-03 2.10 1.8 T 4 -144.0619582 -0.908108E-07 0.217E-03 2.10 4.2 T 5 -144.0619582 -0.217690E-07 0.908E-04 2.10 10.0 T 6 -144.0619582 -0.672961E-08 0.207E-04 2.10 43.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.098 sec * total energy : -142.1535749 Eh change -0.4759099E-05 Eh gradient norm : 0.0004592 Eh/α predicted -0.2496160E-05 ( -47.55%) displ. norm : 0.0794083 α lambda -0.3186208E-05 maximum displ.: 0.0358006 α in ANC's #4, #5, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 28 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0158032 Eh -9.9167 kcal/mol total RMSD : 0.3148387 a0 0.1666 Å total power (kW/mol): -1.4818333 (step) -6.0817 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.822 sec optimizer setup ... 0 min, 0.001 sec ( 0.015%) model hessian ... 0 min, 0.552 sec ( 8.091%) ANC generation ... 0 min, 0.031 sec ( 0.457%) coordinate transformation ... 0 min, 0.007 sec ( 0.103%) single point calculation ... 0 min, 6.131 sec ( 89.872%) optimization log ... 0 min, 0.038 sec ( 0.552%) hessian update ... 0 min, 0.004 sec ( 0.052%) rational function ... 0 min, 0.013 sec ( 0.186%) ================ final structure: ================ 122 xtb: 6.5.1 (b24c23e) N -3.14156891947761 -3.26778224966388 2.21688623754026 C -3.52076427923544 -3.92777436818340 0.98122515879881 C -3.15013408677490 -5.40472715702179 1.06865265214559 N -3.74680025939962 -5.95922517257999 2.27541807622275 C -5.13247320774369 -6.33654327373782 2.04873884278711 C -5.88772635862261 -6.25702176429804 3.36963159948591 N -5.66786067488306 -4.96955964431644 4.00721974410419 Mo -3.78538458547893 -4.29486827853661 3.81549476340511 N -2.59960231920072 -5.63861625839478 4.71280137325062 C -1.91442864293696 -6.47337941073831 3.74694796358959 C -2.95456743190540 -7.06818128527981 2.79734661736080 H -1.34686764472355 -7.28740947901186 4.20952622734817 H -1.18799328927411 -5.87887375376791 3.16546615362737 H -3.60161214364049 -7.73279102264831 3.37707541203807 H -2.49217429472066 -7.65251555596740 1.98638755710392 H -6.94555507760159 -6.44133700929417 3.14821626534442 H -5.55808214406345 -7.07722507867931 4.03505773487150 H -5.58271896133117 -5.61725411052138 1.35836546090951 H -5.21287324260283 -7.34205754594530 1.60237159175415 H -3.01845478986510 -3.50656235035502 0.10253179556223 H -4.60563750551493 -3.82611019840636 0.79204712633384 H -2.06175461282288 -5.47138057129332 1.14738058680494 H -3.46874070759067 -5.95788034018572 0.16925073606257 C -3.38537297609173 -1.02966216814569 1.18877399026204 C -2.47862968256220 -1.98750309522511 1.99489153956832 C -2.17702728718264 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-3.75352880935823 -0.79636247875538 C -7.71876535130912 -3.69026263758170 0.24800223320569 C -3.19993523798320 -5.12558905203594 7.01856141554313 C -2.34274701046036 -5.99627971464917 6.09755918443867 C -2.76842417436037 -7.45983407412056 6.37659541521876 C -0.84894819854143 -5.83177821552180 6.48705175140940 C -0.32304623774273 -4.41490901930351 6.25954226879879 C 1.20630747443767 -4.32546843952122 6.21688965321780 C 1.84265417034162 -4.74807431026208 7.54332685006677 C 3.36397898847158 -4.62892459505169 7.48785394479899 C 3.78260578074242 -3.20204547706038 7.14878217761600 C 3.16033535228754 -2.77569714152086 5.82319790496915 C 1.64039842701071 -2.89615448799900 5.88350515216640 H -4.36152069376226 -0.97868786972740 1.66903119894196 H -3.51874721043625 -1.35789609836716 0.15998812301964 H -2.95359795545816 -0.03205722675856 1.17210823152130 H -1.52879340743360 -0.44389807609858 3.16916432275142 H -1.69358833898488 -1.99765232149165 4.01226805462996 H -3.09614993280983 -0.96622558166432 3.79909897415029 H -1.30450621819954 -2.58360566556246 0.24867600495566 H -0.70975224959636 -1.15689143576133 1.07143337741314 H -0.64265466954992 -3.86597635450534 2.43647370786696 H 0.29436694981224 -2.42332138322563 2.81461532802436 H 1.38084022319710 -2.66910073037702 0.50428318306591 H -0.26050749545716 -4.42269641994449 -0.34488180025048 H 0.46049239757535 -5.54377918856120 0.80817358093397 H 1.69885734380339 -5.98544133793325 -1.13814775878316 H 1.66303488821488 -4.31227090956860 -1.68265482097585 H 3.47127194287384 -3.67256226014086 -0.34623177321335 H 3.90269748168418 -5.34917865677348 -0.66492493588265 H 2.76141303426363 -5.99379423930396 1.48240699588580 H 4.13090554087559 -4.91849711220294 1.73465850808859 H 1.80758482535601 -4.41634521804512 2.92975093834950 H 2.79027938363635 -3.09023885738878 2.32150098110679 H -6.05209366445328 -3.59023233605294 6.37894472234026 H -6.02376515267349 -2.49006379330066 4.99824474833075 H -7.54381917631926 -2.80865918207062 5.84637657650723 H -8.41090330173395 -4.98174628710784 6.03212920113561 H -6.93759756433814 -5.94825274026402 6.12672254026180 H -8.12273854718307 -6.24755010814918 4.85089753939936 H -8.77584696041433 -3.58041480856195 3.92851136085002 H -8.12392284093325 -4.77655501795651 2.81912040648149 H -7.26540738136360 -1.88949104157441 3.18139512775140 H -6.18383888208122 -3.06513558145791 2.43332100829928 H -7.50489971867002 -1.64317898616501 0.85930674012217 H -9.61321576004921 -1.60491479403259 2.24924364715779 H -9.93507040203966 -3.24733761638855 1.70294115994098 H -9.94062798925295 -0.67070209516562 0.11681615633790 H -11.11339655299407 -1.98240133198546 0.11699448653541 H -10.06764702969068 -2.38784005962911 -1.93364451276677 H -8.52379282575539 -1.72525444070753 -1.40764126661442 H -9.66498856922489 -4.36601482854951 -0.42707469287099 H -8.46670788994620 -4.22356930015444 -1.70909677933459 H -6.76195423986547 -3.52583119003234 -0.25483560128984 H -7.65962321180061 -4.65261759637639 0.75984786162221 H -3.10739105170898 -5.46177260696888 8.04950402065034 H -2.88324677929639 -4.09185491348469 6.95632654315521 H -4.24150272821434 -5.19296939218987 6.70398469957296 H -2.15986263345035 -8.18351189110486 5.83968147519889 H -2.67708692710598 -7.67574329025439 7.43842651600266 H -3.80932144813641 -7.59234872539533 6.08432441326461 H -0.73930068703721 -6.10965162905003 7.53645762847047 H -0.24610216262243 -6.52834071617175 5.89898062793858 H -0.68562769478319 -3.75417849200696 7.04889488685461 H -0.73492781408570 -4.04672599550584 5.31167917470389 H 1.57683422328773 -4.99344030055056 5.42939411879680 H 1.45744191728189 -4.11020467113487 8.34264772156645 H 1.57133119702865 -5.77908245025650 7.77650083857570 H 3.79247053326664 -4.92553931947235 8.44831457147722 H 3.75222549548569 -5.30910097266970 6.72515762432789 H 4.87171958145389 -3.13560073767012 7.09077751574811 H 3.44716142685702 -2.52783873933558 7.94056850209392 H 3.44068203005289 -1.74510425437878 5.59265882499408 H 3.54300476711483 -3.41414998839393 5.02323825390105 H 1.20688847523246 -2.59599920593162 4.92742825950309 H 1.25252619967348 -2.21824382369727 6.64776672993918 N -3.78236986045209 -3.02421683730689 5.01552027772911 N -3.71054319373675 -2.06828492392884 5.78692581278572 H -4.06314533628898 -2.21190642610294 6.73193885040194 Bond Distances (Angstroems) --------------------------- N1-C2=1.4513 N1-Mo8=2.0062 N1-C25=1.4587 C2-N1=1.4513 C2-C3=1.5253 C2-Mo8=2.8702 C2-H20=1.0963 C2-H21=1.1059 C3-C2=1.5253 C3-N4=1.4559 C3-H22=1.0933 C3-H23=1.1029 N4-C3=1.4559 N4-C5=1.4539 N4-Mo8=2.2679 N4-C11=1.4594 C5-N4=1.4539 C5-C6=1.5236 C5-H18=1.0939 C5-H19=1.1031 C6-C5=1.5236 C6-N7=1.4534 C6-H16=1.0964 C6-H17=1.1064 N7-C6=1.4534 N7-Mo8=2.0089 N7-C36=1.4591 Mo8-N1=2.0062 Mo8-C2=2.8702 Mo8-N4=2.2679 Mo8-N7=2.0089 Mo8-N9=2.0042 Mo8-C10=2.8725 Mo8-N120=1.7477 N9-Mo8=2.0042 N9-C10=1.4488 N9-C47=1.4531 C10-Mo8=2.8725 C10-N9=1.4488 C10-C11=1.5289 C10-H12=1.0949 C10-H13=1.1042 C11-N4=1.4594 C11-C10=1.5289 C11-H14=1.0938 C11-H15=1.1013 H12-C10=1.0949 H13-C10=1.1042 H14-C11=1.0938 H15-C11=1.1013 H16-C6=1.0964 H17-C6=1.1064 H18-C5=1.0939 H19-C5=1.1031 H20-C2=1.0963 H21-C2=1.1059 H22-C3=1.0933 H23-C3=1.1029 C24-C25=1.5458 C24-H57=1.0891 C24-H58=1.0881 C24-H59=1.0872 C25-N1=1.4587 C25-C24=1.5458 C25-C26=1.5297 C25-C27=1.5574 C26-C25=1.5297 C26-H60=1.0882 C26-H61=1.0874 C26-H62=1.0858 C27-C25=1.5574 C27-C28=1.5273 C27-H63=1.0915 C27-H64=1.0921 C28-C27=1.5273 C28-C29=1.5336 C28-H65=1.0963 C28-H66=1.0913 C29-C28=1.5336 C29-C30=1.5283 C29-C34=1.5384 C29-H67=1.0957 C30-C29=1.5283 C30-C31=1.5340 C30-H68=1.0914 C30-H69=1.0930 C31-C30=1.5340 C31-C32=1.5342 C31-H70=1.0924 C31-H71=1.0922 C32-C31=1.5342 C32-C33=1.5247 C32-H72=1.0918 C32-H73=1.0918 C33-C32=1.5247 C33-C34=1.5342 C33-H74=1.0922 C33-H75=1.0919 C34-C29=1.5384 C34-C33=1.5342 C34-H76=1.0921 C34-H77=1.0918 C35-C36=1.5299 C35-H78=1.0875 C35-H79=1.0840 C35-H80=1.0884 C36-N7=1.4591 C36-C35=1.5299 C36-C37=1.5483 C36-C38=1.5569 C37-C36=1.5483 C37-H81=1.0871 C37-H82=1.0884 C37-H83=1.0871 C38-C36=1.5569 C38-C39=1.5275 C38-H84=1.0908 C38-H85=1.0917 C39-C38=1.5275 C39-C40=1.5363 C39-H86=1.0918 C39-H87=1.1020 C40-C39=1.5363 C40-C41=1.5296 C40-C45=1.5375 C40-H88=1.0965 C41-C40=1.5296 C41-C42=1.5339 C41-H89=1.0915 C41-H90=1.0907 C42-C41=1.5339 C42-C43=1.5348 C42-H91=1.0919 C42-H92=1.0921 C43-C42=1.5348 C43-C44=1.5247 C43-H93=1.0917 C43-H94=1.0921 C44-C43=1.5247 C44-C45=1.5336 C44-H95=1.0919 C44-H96=1.0924 C45-C40=1.5375 C45-C44=1.5336 C45-H97=1.0933 C45-H98=1.0916 C46-C47=1.5301 C46-H99=1.0883 C46-H100=1.0829 C46-H101=1.0901 C47-N9=1.4531 C47-C46=1.5301 C47-C48=1.5495 C47-C49=1.5525 C48-C47=1.5495 C48-H102=1.0874 C48-H103=1.0874 C48-H104=1.0892 C49-C47=1.5525 C49-C50=1.5283 C49-H105=1.0911 C49-H106=1.0929 C50-C49=1.5283 C50-C51=1.5326 C50-H107=1.0914 C50-H108=1.0971 C51-C50=1.5326 C51-C52=1.5307 C51-C56=1.5305 C51-H109=1.0971 C52-C51=1.5307 C52-C53=1.5270 C52-H110=1.0928 C52-H111=1.0913 C53-C52=1.5270 C53-C54=1.5252 C53-H112=1.0927 C53-H113=1.0932 C54-C53=1.5252 C54-C55=1.5252 C54-H114=1.0927 C54-H115=1.0927 C55-C54=1.5252 C55-C56=1.5259 C55-H116=1.0926 C55-H117=1.0927 C56-C51=1.5305 C56-C55=1.5259 C56-H118=1.0918 C56-H119=1.0928 H57-C24=1.0891 H58-C24=1.0881 H59-C24=1.0872 H60-C26=1.0882 H61-C26=1.0874 H62-C26=1.0858 H63-C27=1.0915 H64-C27=1.0921 H65-C28=1.0963 H66-C28=1.0913 H67-C29=1.0957 H68-C30=1.0914 H69-C30=1.0930 H70-C31=1.0924 H71-C31=1.0922 H72-C32=1.0918 H73-C32=1.0918 H74-C33=1.0922 H75-C33=1.0919 H76-C34=1.0921 H77-C34=1.0918 H78-C35=1.0875 H79-C35=1.0840 H80-C35=1.0884 H81-C37=1.0871 H82-C37=1.0884 H83-C37=1.0871 H84-C38=1.0908 H85-C38=1.0917 H86-C39=1.0918 H87-C39=1.1020 H88-C40=1.0965 H89-C41=1.0915 H90-C41=1.0907 H91-C42=1.0919 H92-C42=1.0921 H93-C43=1.0917 H94-C43=1.0921 H95-C44=1.0919 H96-C44=1.0924 H97-C45=1.0933 H98-C45=1.0916 H99-C46=1.0883 H100-C46=1.0829 H101-C46=1.0901 H102-C48=1.0874 H103-C48=1.0874 H104-C48=1.0892 H105-C49=1.0911 H106-C49=1.0929 H107-C50=1.0914 H108-C50=1.0971 H109-C51=1.0971 H110-C52=1.0928 H111-C52=1.0913 H112-C53=1.0927 H113-C53=1.0932 H114-C54=1.0927 H115-C54=1.0927 H116-C55=1.0926 H117-C55=1.0927 H118-C56=1.0918 H119-C56=1.0928 N120-Mo8=1.7477 N120-N121=1.2305 N121-N120=1.2305 N121-H122=1.0188 H122-N121=1.0188 C H Rav=1.0925 sigma=0.0046 Rmin=1.0829 Rmax=1.1064 75 C C Rav=1.5338 sigma=0.0090 Rmin=1.5236 Rmax=1.5574 36 N H Rav=1.0188 sigma=0.0000 Rmin=1.0188 Rmax=1.0188 1 N C Rav=1.4549 sigma=0.0035 Rmin=1.4488 Rmax=1.4594 9 N N Rav=1.2305 sigma=0.0000 Rmin=1.2305 Rmax=1.2305 1 Mo C Rav=2.8713 sigma=0.0012 Rmin=2.8702 Rmax=2.8725 2 Mo N Rav=2.0070 sigma=0.1645 Rmin=1.7477 Rmax=2.2679 5 selected bond angles (degree) -------------------- Mo8-N1-C2=111.21 C25-N1-C2=112.85 C25-N1-Mo8=135.76 C3-C2-N1=109.15 Mo8-C2-N1= 40.67 Mo8-C2-C3= 80.91 H20-C2-N1=112.83 H20-C2-C3=107.86 H20-C2-Mo8=151.99 H21-C2-N1=111.11 H21-C2-C3=109.71 H21-C2-Mo8= 95.18 H21-C2-H20=106.08 N4-C3-C2=108.46 H22-C3-C2=107.76 H22-C3-N4=108.97 H23-C3-C2=111.64 H23-C3-N4=111.50 H23-C3-H22=108.41 C5-N4-C3=111.11 Mo8-N4-C3=106.88 Mo8-N4-C5=106.27 C11-N4-C3=111.31 C11-N4-C5=112.08 C11-N4-Mo8=108.91 C6-C5-N4=108.89 H18-C5-N4=108.66 H18-C5-C6=107.99 H19-C5-N4=111.66 H19-C5-C6=111.24 H19-C5-H18=108.30 N7-C6-C5=110.58 H16-C6-C5=107.12 H16-C6-N7=112.55 H17-C6-C5=109.57 H17-C6-N7=110.35 H17-C6-H16=106.52 Mo8-N7-C6=113.42 C36-N7-C6=111.91 C36-N7-Mo8=134.56 C2-Mo8-N1= 28.13 N4-Mo8-N1= 80.16 N4-Mo8-C2= 54.67 N7-Mo8-N1=123.28 N7-Mo8-C2=102.92 N7-Mo8-N4= 80.46 N9-Mo8-N1=120.67 N9-Mo8-C2=118.25 N9-Mo8-N4= 78.58 N9-Mo8-N7=106.65 C10-Mo8-N1= 99.22 C10-Mo8-C2= 90.77 C10-Mo8-N4= 54.28 C10-Mo8-N7=110.97 C10-Mo8-N9= 27.97 N120-Mo8-N1=100.04 N120-Mo8-C2=125.79 N120-Mo8-N4=178.78 N120-Mo8-N7=100.38 N120-Mo8-N9=100.31 N120-Mo8-C10=124.52 C10-N9-Mo8=111.57 C47-N9-Mo8=134.13 C47-N9-C10=114.20 N9-C10-Mo8= 40.46 C11-C10-Mo8= 82.34 C11-C10-N9=108.45 H12-C10-Mo8=153.05 H12-C10-N9=113.07 H12-C10-C11=109.02 H13-C10-Mo8= 91.88 H13-C10-N9=110.61 H13-C10-C11=109.27 H13-C10-H12=106.36 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=311.38 C3-C2-N1-C25=135.49 Mo8-C2-N1-C25=184.11 H20-C2-N1-Mo8=191.48 H20-C2-N1-C25= 15.59 H21-C2-N1-Mo8= 72.49 H21-C2-N1-C25=256.60 N4-C3-C2-N1= 53.79 N4-C3-C2-Mo8= 24.10 N4-C3-C2-H20=176.70 N4-C3-C2-H21=291.83 H22-C3-C2-N1=295.96 H22-C3-C2-Mo8=266.27 H22-C3-C2-H20= 58.87 H22-C3-C2-H21=174.00 H23-C3-C2-N1=177.03 H23-C3-C2-Mo8=147.34 H23-C3-C2-H20=299.94 H23-C3-C2-H21= 55.07 C5-N4-C3-C2= 83.30 C5-N4-C3-H22=200.35 C5-N4-C3-H23=319.97 Mo8-N4-C3-C2=327.77 Mo8-N4-C3-H22= 84.83 Mo8-N4-C3-H23=204.45 C11-N4-C3-C2=208.97 C11-N4-C3-H22=326.02 C11-N4-C3-H23= 85.64 C6-C5-N4-C3=207.17 C6-C5-N4-Mo8=323.08 C6-C5-N4-C11= 81.94 H18-C5-N4-C3=324.56 H18-C5-N4-Mo8= 80.47 H18-C5-N4-C11=199.32 H19-C5-N4-C3= 83.95 H19-C5-N4-Mo8=199.86 H19-C5-N4-C11=318.72 N7-C6-C5-N4= 51.10 N7-C6-C5-H18=293.28 N7-C6-C5-H19=174.57 H16-C6-C5-N4=174.07 H16-C6-C5-H18= 56.25 H16-C6-C5-H19=297.55 H17-C6-C5-N4=289.24 H17-C6-C5-H18=171.42 H17-C6-C5-H19= 52.71 Mo8-N7-C6-C5=321.19 Mo8-N7-C6-H16=201.42 Mo8-N7-C6-H17= 82.59 C36-N7-C6-C5=137.98 C36-N7-C6-H16= 18.22 C36-N7-C6-H17=259.38 C2-Mo8-N1-C25=174.56 N4-Mo8-N1-C2= 22.98 N4-Mo8-N1-C25=197.54 N7-Mo8-N1-C2=311.34 N7-Mo8-N1-C25=125.91 N9-Mo8-N1-C2= 93.31 N9-Mo8-N1-C25=267.88 C10-Mo8-N1-C2= 74.04 C10-Mo8-N1-C25=248.61 N120-Mo8-N1-C2=201.76 N120-Mo8-N1-C25= 16.32 N1-Mo8-N4-C3= 6.20 N1-Mo8-N4-C5=247.48 N1-Mo8-N4-C11=126.55 C2-Mo8-N4-C3= 19.24 C2-Mo8-N4-C5=260.51 C2-Mo8-N4-C11=139.59 N7-Mo8-N4-C3=132.63 N7-Mo8-N4-C5= 13.91 N7-Mo8-N4-C11=252.98 N9-Mo8-N4-C3=241.92 N9-Mo8-N4-C5=123.20 N9-Mo8-N4-C11= 2.27 C10-Mo8-N4-C3=257.24 C10-Mo8-N4-C5=138.51 C10-Mo8-N4-C11= 17.59 N120-Mo8-N4-C3=266.50 N120-Mo8-N4-C5=147.78 N120-Mo8-N4-C11= 26.85 N1-Mo8-N7-C6= 85.10 N1-Mo8-N7-C36=269.27 C2-Mo8-N7-C6= 63.81 C2-Mo8-N7-C36=247.98 N4-Mo8-N7-C6= 13.61 N4-Mo8-N7-C36=197.79 N9-Mo8-N7-C6=298.67 N9-Mo8-N7-C36=122.85 C10-Mo8-N7-C6=327.91 C10-Mo8-N7-C36=152.09 N120-Mo8-N7-C6=194.51 N120-Mo8-N7-C36= 18.68 C10-N9-Mo8-N1=316.01 C10-N9-Mo8-C2=348.31 C10-N9-Mo8-N4= 27.20 C10-N9-Mo8-N7=103.50 C10-N9-Mo8-N120=207.72 C47-N9-Mo8-N1=140.08 C47-N9-Mo8-C2=172.37 C47-N9-Mo8-N4=211.26 C47-N9-Mo8-N7=287.56 C47-N9-Mo8-C10=184.06 C47-N9-Mo8-N120= 31.78 Mo8-C10-N9-C47=176.80 C11-C10-N9-Mo8=307.42 C11-C10-N9-C47=124.23 H12-C10-N9-Mo8=186.40 H12-C10-N9-C47= 3.20 H13-C10-N9-Mo8= 67.23 H13-C10-N9-C47=244.03 CMA Distance (Angstroems) --------------------------- R(CMA): 2.7247 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 266 : : # atomic orbitals 265 : : # shells 169 : : # electrons 268 : : 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 -144.0619582 -0.144062E+03 0.216E-04 2.10 0.0 T 2 -144.0619582 0.967219E-09 0.443E-04 2.10 20.4 T 3 -144.0619582 -0.127287E-08 0.437E-05 2.10 207.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6722596 -18.2931 ... ... ... ... 128 2.0000 -0.3821341 -10.3984 129 2.0000 -0.3789154 -10.3108 130 2.0000 -0.3365722 -9.1586 131 2.0000 -0.3286324 -8.9425 132 2.0000 -0.3179131 -8.6509 133 2.0000 -0.3019130 -8.2155 134 2.0000 -0.2831237 -7.7042 (HOMO) 135 -0.2058468 -5.6014 (LUMO) 136 -0.1856878 -5.0528 137 -0.1664152 -4.5284 138 -0.1374618 -3.7405 139 -0.0390358 -1.0622 ... ... ... 265 1.8623674 50.6776 ------------------------------------------------------------- HL-Gap 0.0772769 Eh 2.1028 eV Fermi-level -0.2444852 Eh -6.6528 eV SCC (total) 0 d, 0 h, 0 min, 0.165 sec SCC setup ... 0 min, 0.004 sec ( 2.158%) Dispersion ... 0 min, 0.004 sec ( 2.198%) classical contributions ... 0 min, 0.000 sec ( 0.259%) integral evaluation ... 0 min, 0.015 sec ( 8.958%) iterations ... 0 min, 0.043 sec ( 26.108%) molecular gradient ... 0 min, 0.098 sec ( 59.410%) printout ... 0 min, 0.001 sec ( 0.887%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -142.153574935976 Eh :: :: total w/o Gsasa/hb -142.115230079416 Eh :: :: gradient norm 0.000458486367 Eh/a0 :: :: HOMO-LUMO gap 2.102811343822 eV :: ::.................................................:: :: SCC energy -144.061958179844 Eh :: :: -> isotropic ES 0.084207733320 Eh :: :: -> anisotropic ES 0.045264326727 Eh :: :: -> anisotropic XC 0.088368688833 Eh :: :: -> dispersion -0.153972787370 Eh :: :: -> Gsolv -0.041349309374 Eh :: :: -> Gelec -0.003004452814 Eh :: :: -> Gsasa -0.042868736432 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.899351871068 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 : 0.00046 estimated CPU time 59.26 min estimated wall time 7.41 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 5.95 11.12 17.61 19.00 21.76 24.88 eigval : 35.02 36.52 40.71 42.48 44.92 56.23 eigval : 71.10 74.34 83.70 88.49 96.19 106.30 eigval : 118.14 122.08 132.91 135.43 144.29 156.04 eigval : 160.24 164.08 176.42 180.19 184.07 185.14 eigval : 189.65 194.75 196.96 203.85 205.78 216.27 eigval : 220.07 224.65 227.57 231.71 236.40 242.71 eigval : 251.45 263.79 267.58 269.51 276.30 295.87 eigval : 300.81 305.03 310.15 316.85 321.08 327.97 eigval : 330.94 338.63 341.62 360.31 363.86 366.23 eigval : 380.99 391.13 396.15 403.42 408.14 416.70 eigval : 420.97 421.83 426.54 434.91 439.21 448.84 eigval : 454.84 459.15 466.36 471.86 482.27 491.03 eigval : 501.51 506.54 517.36 522.20 528.64 535.02 eigval : 537.87 542.86 566.40 572.94 575.56 585.52 eigval : 599.99 615.88 677.02 776.97 783.69 792.68 eigval : 796.37 798.84 800.96 805.93 808.27 818.90 eigval : 822.02 824.32 830.77 841.06 869.66 873.80 eigval : 895.12 900.75 907.81 909.29 916.45 917.77 eigval : 919.49 932.02 932.41 934.01 935.69 943.01 eigval : 945.13 945.55 949.01 951.41 955.44 957.93 eigval : 965.53 966.35 970.39 971.08 977.82 979.82 eigval : 984.95 988.67 989.76 994.38 999.13 1001.40 eigval : 1012.56 1016.05 1022.81 1035.04 1042.98 1050.96 eigval : 1052.16 1064.42 1071.70 1074.07 1078.21 1086.14 eigval : 1087.47 1090.19 1093.65 1097.56 1101.67 1103.24 eigval : 1105.06 1106.72 1107.37 1111.91 1112.74 1116.79 eigval : 1123.58 1129.00 1130.70 1137.16 1144.29 1145.41 eigval : 1149.00 1150.64 1154.07 1157.34 1158.05 1159.34 eigval : 1162.29 1165.53 1174.42 1180.96 1191.68 1194.43 eigval : 1195.05 1197.52 1202.17 1207.45 1212.72 1223.61 eigval : 1224.90 1227.22 1228.54 1231.16 1232.56 1235.36 eigval : 1241.35 1245.52 1249.67 1252.46 1253.01 1255.69 eigval : 1257.89 1260.19 1263.09 1263.83 1269.08 1275.37 eigval : 1277.64 1286.58 1290.75 1293.89 1301.29 1304.53 eigval : 1308.78 1315.25 1316.25 1317.15 1320.76 1324.76 eigval : 1331.62 1336.82 1337.41 1338.48 1338.85 1343.40 eigval : 1343.94 1345.79 1346.65 1350.51 1351.57 1353.11 eigval : 1353.29 1354.83 1358.11 1360.43 1361.36 1361.96 eigval : 1364.14 1365.28 1368.80 1369.22 1382.29 1387.69 eigval : 1390.03 1399.98 1404.51 1407.60 1455.92 1458.48 eigval : 1465.04 1466.64 1468.63 1472.39 1477.59 1478.90 eigval : 1480.91 1483.15 1485.22 1487.48 1487.83 1488.47 eigval : 1488.70 1489.02 1490.62 1491.28 1491.55 1493.18 eigval : 1493.51 1494.57 1495.89 1497.52 1500.59 1500.82 eigval : 1502.30 1502.65 1503.03 1503.63 1505.42 1505.99 eigval : 1509.96 1514.41 1514.86 1515.71 1516.15 1517.76 eigval : 1519.71 1725.73 2764.15 2769.09 2789.88 2833.88 eigval : 2838.15 2852.27 2854.75 2902.40 2909.81 2911.47 eigval : 2912.27 2914.15 2916.50 2923.94 2928.96 2945.62 eigval : 2947.32 2951.62 2954.86 2955.30 2955.43 2955.49 eigval : 2956.24 2956.91 2957.36 2958.52 2958.62 2961.97 eigval : 2962.25 2963.78 2964.79 2966.97 2967.71 2968.31 eigval : 2969.87 2971.68 2972.41 2972.77 2975.13 2975.16 eigval : 2975.78 2977.45 2977.49 2978.15 2978.55 2979.37 eigval : 2980.35 2980.82 2982.00 2983.41 2984.59 2984.93 eigval : 2985.52 2985.77 2987.67 2989.36 2992.84 2994.39 eigval : 3006.80 3009.71 3011.27 3012.37 3012.76 3017.88 eigval : 3018.42 3020.53 3023.07 3027.03 3027.67 3032.02 eigval : 3032.84 3037.38 3054.28 3069.75 3084.18 3183.17 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6722596 -18.2931 ... ... ... ... 122 2.0000 -0.4035140 -10.9802 123 2.0000 -0.4023173 -10.9476 124 2.0000 -0.4018085 -10.9338 125 2.0000 -0.3995907 -10.8734 126 2.0000 -0.3930553 -10.6956 127 2.0000 -0.3858221 -10.4988 128 2.0000 -0.3821341 -10.3984 129 2.0000 -0.3789154 -10.3108 130 2.0000 -0.3365723 -9.1586 131 2.0000 -0.3286325 -8.9425 132 2.0000 -0.3179131 -8.6509 133 2.0000 -0.3019131 -8.2155 134 2.0000 -0.2831237 -7.7042 (HOMO) 135 -0.2058468 -5.6014 (LUMO) 136 -0.1856878 -5.0528 137 -0.1664152 -4.5284 138 -0.1374619 -3.7405 139 -0.0390358 -1.0622 140 -0.0057110 -0.1554 141 0.0324481 0.8830 142 0.0344969 0.9387 143 0.0401179 1.0917 144 0.0403476 1.0979 145 0.0435092 1.1839 ... ... ... 265 1.8623674 50.6776 ------------------------------------------------------------- HL-Gap 0.0772769 Eh 2.1028 eV Fermi-level -0.2444853 Eh -6.6528 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.300 27.721 7.820 2 6 C 3.923 0.038 19.868 6.335 3 6 C 3.826 0.009 20.412 6.429 4 7 N 3.517 -0.103 23.249 7.161 5 6 C 3.829 0.010 20.387 6.424 6 6 C 3.887 0.036 19.917 6.345 7 7 N 2.672 -0.289 27.462 7.783 8 42 Mo 4.954 0.376 372.010 39.670 9 7 N 2.676 -0.284 27.321 7.763 10 6 C 3.921 0.034 19.934 6.346 11 6 C 3.807 0.007 20.460 6.439 12 1 H 0.924 0.026 2.642 2.542 13 1 H 0.923 0.025 2.661 2.551 14 1 H 0.924 0.053 2.284 2.364 15 1 H 0.923 0.022 2.698 2.569 16 1 H 0.924 0.022 2.697 2.568 17 1 H 0.922 0.018 2.758 2.597 18 1 H 0.924 0.054 2.273 2.358 19 1 H 0.923 0.020 2.740 2.589 20 1 H 0.924 0.020 2.727 2.582 21 1 H 0.922 0.017 2.779 2.607 22 1 H 0.924 0.056 2.247 2.344 23 1 H 0.923 0.018 2.758 2.597 24 6 C 3.758 -0.110 22.646 6.785 25 6 C 3.851 0.093 19.020 6.203 26 6 C 3.763 -0.124 22.913 6.823 27 6 C 3.805 -0.064 21.732 6.637 28 6 C 3.803 -0.054 21.549 6.609 29 6 C 3.853 -0.018 20.867 6.497 30 6 C 3.806 -0.051 21.488 6.599 31 6 C 3.803 -0.055 21.561 6.611 32 6 C 3.803 -0.056 21.573 6.612 33 6 C 3.803 -0.054 21.533 6.606 34 6 C 3.807 -0.058 21.617 6.619 35 6 C 3.764 -0.119 22.821 6.809 36 6 C 3.854 0.090 19.059 6.209 37 6 C 3.759 -0.110 22.644 6.784 38 6 C 3.805 -0.066 21.759 6.641 39 6 C 3.801 -0.058 21.613 6.619 40 6 C 3.852 -0.017 20.837 6.493 41 6 C 3.805 -0.059 21.635 6.622 42 6 C 3.803 -0.056 21.585 6.614 43 6 C 3.803 -0.056 21.572 6.612 44 6 C 3.803 -0.054 21.543 6.608 45 6 C 3.805 -0.052 21.496 6.600 46 6 C 3.765 -0.119 22.821 6.809 47 6 C 3.853 0.092 19.035 6.205 48 6 C 3.759 -0.107 22.592 6.776 49 6 C 3.804 -0.066 21.760 6.641 50 6 C 3.804 -0.059 21.631 6.621 51 6 C 3.854 -0.016 20.823 6.490 52 6 C 3.808 -0.060 21.640 6.622 53 6 C 3.805 -0.054 21.549 6.609 54 6 C 3.805 -0.056 21.575 6.613 55 6 C 3.805 -0.054 21.545 6.608 56 6 C 3.809 -0.058 21.617 6.618 57 1 H 0.925 0.039 2.456 2.451 58 1 H 0.925 0.025 2.652 2.547 59 1 H 0.925 0.036 2.508 2.477 60 1 H 0.925 0.037 2.486 2.466 61 1 H 0.925 0.067 2.114 2.273 62 1 H 0.925 0.074 2.040 2.234 63 1 H 0.924 0.022 2.703 2.571 64 1 H 0.924 0.028 2.615 2.529 65 1 H 0.924 0.037 2.493 2.469 66 1 H 0.924 0.033 2.550 2.497 67 1 H 0.924 0.030 2.589 2.516 68 1 H 0.924 0.021 2.714 2.576 69 1 H 0.924 0.023 2.687 2.564 70 1 H 0.924 0.026 2.646 2.544 71 1 H 0.924 0.026 2.650 2.546 72 1 H 0.924 0.031 2.571 2.508 73 1 H 0.924 0.026 2.643 2.542 74 1 H 0.924 0.029 2.594 2.519 75 1 H 0.924 0.026 2.637 2.539 76 1 H 0.924 0.030 2.589 2.516 77 1 H 0.924 0.028 2.619 2.531 78 1 H 0.925 0.045 2.379 2.412 79 1 H 0.925 0.074 2.043 2.235 80 1 H 0.925 0.039 2.463 2.454 81 1 H 0.925 0.038 2.480 2.463 82 1 H 0.925 0.036 2.496 2.471 83 1 H 0.925 0.028 2.621 2.532 84 1 H 0.924 0.032 2.554 2.499 85 1 H 0.924 0.026 2.647 2.544 86 1 H 0.924 0.033 2.544 2.494 87 1 H 0.923 0.051 2.309 2.376 88 1 H 0.924 0.028 2.615 2.529 89 1 H 0.924 0.029 2.597 2.520 90 1 H 0.924 0.034 2.527 2.486 91 1 H 0.924 0.027 2.625 2.534 92 1 H 0.924 0.028 2.616 2.529 93 1 H 0.924 0.027 2.634 2.538 94 1 H 0.924 0.030 2.591 2.517 95 1 H 0.924 0.032 2.558 2.501 96 1 H 0.924 0.025 2.665 2.553 97 1 H 0.924 0.017 2.779 2.607 98 1 H 0.924 0.024 2.676 2.558 99 1 H 0.925 0.039 2.465 2.455 100 1 H 0.925 0.067 2.118 2.276 101 1 H 0.925 0.058 2.223 2.332 102 1 H 0.925 0.027 2.629 2.536 103 1 H 0.925 0.035 2.516 2.480 104 1 H 0.925 0.036 2.508 2.477 105 1 H 0.924 0.031 2.577 2.510 106 1 H 0.924 0.025 2.657 2.549 107 1 H 0.924 0.031 2.576 2.510 108 1 H 0.924 0.045 2.386 2.415 109 1 H 0.924 0.023 2.689 2.564 110 1 H 0.924 0.031 2.575 2.509 111 1 H 0.924 0.028 2.614 2.529 112 1 H 0.924 0.025 2.656 2.548 113 1 H 0.924 0.028 2.611 2.527 114 1 H 0.924 0.025 2.662 2.551 115 1 H 0.924 0.031 2.579 2.511 116 1 H 0.924 0.026 2.649 2.545 117 1 H 0.924 0.031 2.576 2.510 118 1 H 0.924 0.026 2.644 2.543 119 1 H 0.924 0.030 2.582 2.513 120 7 N 1.838 -0.139 24.787 7.378 121 7 N 1.895 -0.312 28.949 7.977 122 1 H 0.860 0.135 1.506 1.922 Mol. C6AA /au·bohr⁶ : 122678.904720 Mol. C8AA /au·bohr⁸ : 3006397.856143 Mol. α(0) /au : 531.041167 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 3.236 -- 2 C 1.009 25 C 0.992 8 Mo 0.973 2 6 C 3.994 -- 1 N 1.009 3 C 0.985 20 H 0.954 21 H 0.934 3 6 C 3.978 -- 2 C 0.985 4 N 0.982 23 H 0.966 22 H 0.954 4 7 N 3.405 -- 3 C 0.982 5 C 0.982 11 C 0.980 8 Mo 0.316 5 6 C 3.979 -- 6 C 0.985 4 N 0.982 19 H 0.966 18 H 0.951 6 6 C 3.993 -- 7 N 1.006 5 C 0.985 16 H 0.956 17 H 0.941 7 7 N 3.250 -- 8 Mo 1.006 6 C 1.006 36 C 0.994 8 42 Mo 6.905 -- 120 N 1.877 7 N 1.006 9 N 1.004 1 N 0.973 121 N 0.633 4 N 0.316 9 7 N 3.258 -- 10 C 1.009 8 Mo 1.004 47 C 0.995 10 6 C 3.994 -- 9 N 1.009 11 C 0.981 12 H 0.956 13 H 0.934 11 6 C 3.978 -- 10 C 0.981 4 N 0.980 15 H 0.967 14 H 0.957 12 1 H 0.999 -- 10 C 0.956 13 1 H 0.999 -- 10 C 0.934 14 1 H 0.996 -- 11 C 0.957 15 1 H 0.999 -- 11 C 0.967 16 1 H 0.999 -- 6 C 0.956 17 1 H 0.999 -- 6 C 0.941 18 1 H 0.997 -- 5 C 0.951 19 1 H 0.998 -- 5 C 0.966 20 1 H 0.999 -- 2 C 0.954 21 1 H 0.999 -- 2 C 0.934 22 1 H 0.996 -- 3 C 0.954 23 1 H 0.999 -- 3 C 0.966 24 6 C 3.992 -- 59 H 0.986 58 H 0.984 57 H 0.979 25 C 0.976 25 6 C 3.982 -- 1 N 0.992 26 C 0.988 24 C 0.976 27 C 0.959 26 6 C 3.991 -- 25 C 0.988 60 H 0.984 62 H 0.964 61 H 0.952 27 6 C 3.995 -- 28 C 1.008 64 H 0.976 63 H 0.963 25 C 0.959 28 6 C 3.995 -- 27 C 1.008 29 C 0.994 66 H 0.971 65 H 0.947 29 6 C 3.994 -- 30 C 1.000 28 C 0.994 34 C 0.993 67 H 0.968 30 6 C 3.998 -- 31 C 1.004 29 C 1.000 69 H 0.977 68 H 0.973 31 6 C 3.998 -- 32 C 1.005 30 C 1.004 71 H 0.982 70 H 0.981 32 6 C 3.998 -- 33 C 1.010 31 C 1.005 72 H 0.980 73 H 0.979 33 6 C 3.998 -- 32 C 1.010 34 C 1.004 74 H 0.980 75 H 0.979 34 6 C 3.996 -- 33 C 1.004 29 C 0.993 77 H 0.981 76 H 0.977 35 6 C 3.993 -- 36 C 0.988 80 H 0.983 78 H 0.972 79 H 0.953 36 6 C 3.982 -- 7 N 0.994 35 C 0.988 37 C 0.978 38 C 0.957 37 6 C 3.995 -- 81 H 0.985 82 H 0.983 83 H 0.982 36 C 0.978 38 6 C 3.994 -- 39 C 1.010 84 H 0.975 85 H 0.964 36 C 0.957 39 6 C 3.994 -- 38 C 1.010 40 C 0.993 86 H 0.974 87 H 0.929 40 6 C 3.995 -- 41 C 0.998 45 C 0.995 39 C 0.993 88 H 0.969 41 6 C 3.996 -- 42 C 1.005 40 C 0.998 90 H 0.978 89 H 0.978 42 6 C 3.998 -- 41 C 1.005 43 C 1.004 91 H 0.982 92 H 0.981 43 6 C 3.998 -- 44 C 1.010 42 C 1.004 94 H 0.980 93 H 0.979 44 6 C 3.998 -- 43 C 1.010 45 C 1.004 95 H 0.979 96 H 0.979 45 6 C 3.997 -- 44 C 1.004 40 C 0.995 97 H 0.979 98 H 0.971 46 6 C 3.993 -- 47 C 0.987 99 H 0.984 100 H 0.960 101 H 0.954 47 6 C 3.982 -- 9 N 0.995 46 C 0.987 48 C 0.973 49 C 0.961 48 6 C 3.994 -- 103 H 0.985 102 H 0.980 104 H 0.979 47 C 0.973 49 6 C 3.993 -- 50 C 1.007 105 H 0.976 106 H 0.971 47 C 0.961 50 6 C 3.994 -- 49 C 1.007 51 C 0.994 107 H 0.974 108 H 0.950 51 6 C 3.995 -- 52 C 0.997 56 C 0.996 50 C 0.994 109 H 0.966 52 6 C 3.997 -- 53 C 1.008 51 C 0.997 110 H 0.977 111 H 0.975 53 6 C 3.998 -- 54 C 1.009 52 C 1.008 113 H 0.978 112 H 0.978 54 6 C 3.998 -- 53 C 1.009 55 C 1.009 114 H 0.978 115 H 0.978 55 6 C 3.998 -- 54 C 1.009 56 C 1.008 116 H 0.978 117 H 0.977 56 6 C 3.997 -- 55 C 1.008 51 C 0.996 119 H 0.976 118 H 0.972 57 1 H 0.998 -- 24 C 0.979 58 1 H 0.999 -- 24 C 0.984 59 1 H 0.998 -- 24 C 0.986 60 1 H 0.998 -- 26 C 0.984 61 1 H 0.995 -- 26 C 0.952 62 1 H 0.994 -- 26 C 0.964 63 1 H 0.999 -- 27 C 0.963 64 1 H 0.998 -- 27 C 0.976 65 1 H 0.998 -- 28 C 0.947 66 1 H 0.999 -- 28 C 0.971 67 1 H 0.998 -- 29 C 0.968 68 1 H 0.999 -- 30 C 0.973 69 1 H 0.999 -- 30 C 0.977 70 1 H 0.999 -- 31 C 0.981 71 1 H 0.999 -- 31 C 0.982 72 1 H 0.999 -- 32 C 0.980 73 1 H 0.999 -- 32 C 0.979 74 1 H 0.999 -- 33 C 0.980 75 1 H 0.999 -- 33 C 0.979 76 1 H 0.999 -- 34 C 0.977 77 1 H 0.999 -- 34 C 0.981 78 1 H 0.997 -- 35 C 0.972 79 1 H 0.994 -- 35 C 0.953 80 1 H 0.998 -- 35 C 0.983 81 1 H 0.998 -- 37 C 0.985 82 1 H 0.998 -- 37 C 0.983 83 1 H 0.999 -- 37 C 0.982 84 1 H 0.998 -- 38 C 0.975 85 1 H 0.999 -- 38 C 0.964 86 1 H 0.999 -- 39 C 0.974 87 1 H 0.996 -- 39 C 0.929 88 1 H 0.999 -- 40 C 0.969 89 1 H 0.999 -- 41 C 0.978 90 1 H 0.999 -- 41 C 0.978 91 1 H 0.999 -- 42 C 0.982 92 1 H 0.999 -- 42 C 0.981 93 1 H 0.999 -- 43 C 0.979 94 1 H 0.999 -- 43 C 0.980 95 1 H 0.999 -- 44 C 0.979 96 1 H 0.999 -- 44 C 0.979 97 1 H 1.000 -- 45 C 0.979 98 1 H 0.999 -- 45 C 0.971 99 1 H 0.998 -- 46 C 0.984 100 1 H 0.995 -- 46 C 0.960 101 1 H 0.996 -- 46 C 0.954 102 1 H 0.999 -- 48 C 0.980 103 1 H 0.998 -- 48 C 0.985 104 1 H 0.998 -- 48 C 0.979 105 1 H 0.999 -- 49 C 0.976 106 1 H 0.999 -- 49 C 0.971 107 1 H 0.999 -- 50 C 0.974 108 1 H 0.997 -- 50 C 0.950 109 1 H 0.999 -- 51 C 0.966 110 1 H 0.999 -- 52 C 0.977 111 1 H 0.999 -- 52 C 0.975 112 1 H 0.999 -- 53 C 0.978 113 1 H 0.999 -- 53 C 0.978 114 1 H 0.999 -- 54 C 0.978 115 1 H 0.999 -- 54 C 0.978 116 1 H 0.999 -- 55 C 0.978 117 1 H 0.999 -- 55 C 0.977 118 1 H 0.999 -- 56 C 0.972 119 1 H 0.999 -- 56 C 0.976 120 7 N 3.529 -- 8 Mo 1.877 121 N 1.531 121 7 N 3.117 -- 120 N 1.531 122 H 0.895 8 Mo 0.633 122 1 H 0.980 -- 121 N 0.895 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.118 -1.104 -0.801 full: -0.266 -2.260 -1.675 7.182 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 1.246 12.014 19.953 6.972 -2.098 -21.199 q+dip: -2.786 26.787 43.958 12.530 -3.457 -41.172 full: -2.229 26.269 43.223 13.026 -3.532 -40.994 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 725.0222049 center of mass at/Å : -2.9511081 -4.1237804 3.3406309 moments of inertia/u·Å² : 0.5183156E+04 0.1191147E+05 0.1409260E+05 rotational constants/cm⁻¹ : 0.3252387E-02 0.1415244E-02 0.1196205E-02 * 119 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4512882 2 6 C 3 6 C 1.5252542 3 6 C 4 7 N 1.4559402 4 7 N 5 6 C 1.4539059 5 6 C 6 6 C 1.5236434 6 6 C 7 7 N 1.4534162 1 7 N 8 42 Mo 2.0062289 7 7 N 8 42 Mo 2.0089012 (max) 8 42 Mo 9 7 N 2.0042201 9 7 N 10 6 C 1.4488498 4 7 N 11 6 C 1.4593924 10 6 C 11 6 C 1.5288627 10 6 C 12 1 H 1.0948741 10 6 C 13 1 H 1.1042041 11 6 C 14 1 H 1.0938275 11 6 C 15 1 H 1.1013214 6 6 C 16 1 H 1.0963570 6 6 C 17 1 H 1.1064316 5 6 C 18 1 H 1.0939441 5 6 C 19 1 H 1.1030717 2 6 C 20 1 H 1.0962831 2 6 C 21 1 H 1.1059268 3 6 C 22 1 H 1.0932570 3 6 C 23 1 H 1.1029110 1 7 N 25 6 C 1.4587272 25 6 C 26 6 C 1.5296539 27 6 C 28 6 C 1.5272546 28 6 C 29 6 C 1.5336205 29 6 C 30 6 C 1.5283464 30 6 C 31 6 C 1.5339582 31 6 C 32 6 C 1.5342382 32 6 C 33 6 C 1.5246854 29 6 C 34 6 C 1.5384435 33 6 C 34 6 C 1.5341930 7 7 N 36 6 C 1.4591191 35 6 C 36 6 C 1.5298961 38 6 C 39 6 C 1.5275495 39 6 C 40 6 C 1.5362523 40 6 C 41 6 C 1.5296333 41 6 C 42 6 C 1.5339081 42 6 C 43 6 C 1.5348178 43 6 C 44 6 C 1.5247456 40 6 C 45 6 C 1.5374894 44 6 C 45 6 C 1.5335529 9 7 N 47 6 C 1.4530838 46 6 C 47 6 C 1.5300717 49 6 C 50 6 C 1.5283495 50 6 C 51 6 C 1.5325606 51 6 C 52 6 C 1.5306760 52 6 C 53 6 C 1.5269917 53 6 C 54 6 C 1.5251893 54 6 C 55 6 C 1.5251779 51 6 C 56 6 C 1.5305290 55 6 C 56 6 C 1.5258950 24 6 C 57 1 H 1.0890868 24 6 C 58 1 H 1.0880840 24 6 C 59 1 H 1.0871629 26 6 C 60 1 H 1.0882224 26 6 C 61 1 H 1.0874111 26 6 C 62 1 H 1.0858461 27 6 C 63 1 H 1.0914747 27 6 C 64 1 H 1.0920608 28 6 C 65 1 H 1.0962668 28 6 C 66 1 H 1.0913313 29 6 C 67 1 H 1.0956543 30 6 C 68 1 H 1.0913955 30 6 C 69 1 H 1.0929595 31 6 C 70 1 H 1.0924140 31 6 C 71 1 H 1.0921587 32 6 C 72 1 H 1.0917512 32 6 C 73 1 H 1.0917926 33 6 C 74 1 H 1.0921773 33 6 C 75 1 H 1.0918644 34 6 C 76 1 H 1.0921266 34 6 C 77 1 H 1.0918147 35 6 C 78 1 H 1.0874935 35 6 C 79 1 H 1.0840447 35 6 C 80 1 H 1.0883689 37 6 C 81 1 H 1.0870715 37 6 C 82 1 H 1.0884446 37 6 C 83 1 H 1.0871287 38 6 C 84 1 H 1.0908491 38 6 C 85 1 H 1.0916795 39 6 C 86 1 H 1.0917993 39 6 C 87 1 H 1.1019532 40 6 C 88 1 H 1.0964582 41 6 C 89 1 H 1.0915240 41 6 C 90 1 H 1.0906831 42 6 C 91 1 H 1.0919259 42 6 C 92 1 H 1.0920680 43 6 C 93 1 H 1.0916834 43 6 C 94 1 H 1.0920921 44 6 C 95 1 H 1.0918701 44 6 C 96 1 H 1.0924017 45 6 C 97 1 H 1.0933304 45 6 C 98 1 H 1.0916094 46 6 C 99 1 H 1.0883137 46 6 C 100 1 H 1.0829456 (min) 46 6 C 101 1 H 1.0901200 48 6 C 102 1 H 1.0873516 48 6 C 103 1 H 1.0874028 48 6 C 104 1 H 1.0892428 49 6 C 105 1 H 1.0910954 49 6 C 106 1 H 1.0929092 50 6 C 107 1 H 1.0913789 50 6 C 108 1 H 1.0971098 51 6 C 109 1 H 1.0970989 52 6 C 110 1 H 1.0927855 52 6 C 111 1 H 1.0913131 53 6 C 112 1 H 1.0927352 53 6 C 113 1 H 1.0931977 54 6 C 114 1 H 1.0926795 54 6 C 115 1 H 1.0927046 55 6 C 116 1 H 1.0926410 55 6 C 117 1 H 1.0927001 56 6 C 118 1 H 1.0918367 56 6 C 119 1 H 1.0927505 8 42 Mo 120 7 N 1.7477488 120 7 N 121 7 N 1.2304599 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 75 1.0925368 1.1064316 1.0829456 6 C 6 C 30 1.5301813 1.5384435 1.5236434 6 C 7 N 9 1.4548581 1.4593924 1.4488498 7 N 7 N 1 1.2304599 1.2304599 1.2304599 7 N 42 Mo 4 1.9417747 2.0089012 1.7477488 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 5.95 11.12 17.61 19.00 21.76 24.88 eigval : 35.02 36.52 40.71 42.48 44.92 56.23 eigval : 71.10 74.34 83.70 88.49 96.19 106.30 eigval : 118.14 122.08 132.91 135.43 144.29 156.04 eigval : 160.24 164.08 176.42 180.19 184.07 185.14 eigval : 189.65 194.75 196.96 203.85 205.78 216.27 eigval : 220.07 224.65 227.57 231.71 236.40 242.71 eigval : 251.45 263.79 267.58 269.51 276.30 295.87 eigval : 300.81 305.03 310.15 316.85 321.08 327.97 eigval : 330.94 338.63 341.62 360.31 363.86 366.23 eigval : 380.99 391.13 396.15 403.42 408.14 416.70 eigval : 420.97 421.83 426.54 434.91 439.21 448.84 eigval : 454.84 459.15 466.36 471.86 482.27 491.03 eigval : 501.51 506.54 517.36 522.20 528.64 535.02 eigval : 537.87 542.86 566.40 572.94 575.56 585.52 eigval : 599.99 615.88 677.02 776.97 783.69 792.68 eigval : 796.37 798.84 800.96 805.93 808.27 818.90 eigval : 822.02 824.32 830.77 841.06 869.66 873.80 eigval : 895.12 900.75 907.81 909.29 916.45 917.77 eigval : 919.49 932.02 932.41 934.01 935.69 943.01 eigval : 945.13 945.55 949.01 951.41 955.44 957.93 eigval : 965.53 966.35 970.39 971.08 977.82 979.82 eigval : 984.95 988.67 989.76 994.38 999.13 1001.40 eigval : 1012.56 1016.05 1022.81 1035.04 1042.98 1050.96 eigval : 1052.16 1064.42 1071.70 1074.07 1078.21 1086.14 eigval : 1087.47 1090.19 1093.65 1097.56 1101.67 1103.24 eigval : 1105.06 1106.72 1107.37 1111.91 1112.74 1116.79 eigval : 1123.58 1129.00 1130.70 1137.16 1144.29 1145.41 eigval : 1149.00 1150.64 1154.07 1157.34 1158.05 1159.34 eigval : 1162.29 1165.53 1174.42 1180.96 1191.68 1194.43 eigval : 1195.05 1197.52 1202.17 1207.45 1212.72 1223.61 eigval : 1224.90 1227.22 1228.54 1231.16 1232.56 1235.36 eigval : 1241.35 1245.52 1249.67 1252.46 1253.01 1255.69 eigval : 1257.89 1260.19 1263.09 1263.83 1269.08 1275.37 eigval : 1277.64 1286.58 1290.75 1293.89 1301.29 1304.53 eigval : 1308.78 1315.25 1316.25 1317.15 1320.76 1324.76 eigval : 1331.62 1336.82 1337.41 1338.48 1338.85 1343.40 eigval : 1343.94 1345.79 1346.65 1350.51 1351.57 1353.11 eigval : 1353.29 1354.83 1358.11 1360.43 1361.36 1361.96 eigval : 1364.14 1365.28 1368.80 1369.22 1382.29 1387.69 eigval : 1390.03 1399.98 1404.51 1407.60 1455.92 1458.48 eigval : 1465.04 1466.64 1468.63 1472.39 1477.59 1478.90 eigval : 1480.91 1483.15 1485.22 1487.48 1487.83 1488.47 eigval : 1488.70 1489.02 1490.62 1491.28 1491.55 1493.18 eigval : 1493.51 1494.57 1495.89 1497.52 1500.59 1500.82 eigval : 1502.30 1502.65 1503.03 1503.63 1505.42 1505.99 eigval : 1509.96 1514.41 1514.86 1515.71 1516.15 1517.76 eigval : 1519.71 1725.73 2764.15 2769.09 2789.88 2833.88 eigval : 2838.15 2852.27 2854.75 2902.40 2909.81 2911.47 eigval : 2912.27 2914.15 2916.50 2923.94 2928.96 2945.62 eigval : 2947.32 2951.62 2954.86 2955.30 2955.43 2955.49 eigval : 2956.24 2956.91 2957.36 2958.52 2958.62 2961.97 eigval : 2962.25 2963.78 2964.79 2966.97 2967.71 2968.31 eigval : 2969.87 2971.68 2972.41 2972.77 2975.13 2975.16 eigval : 2975.78 2977.45 2977.49 2978.15 2978.55 2979.37 eigval : 2980.35 2980.82 2982.00 2983.41 2984.59 2984.93 eigval : 2985.52 2985.77 2987.67 2989.36 2992.84 2994.39 eigval : 3006.80 3009.71 3011.27 3012.37 3012.76 3017.88 eigval : 3018.42 3020.53 3023.07 3027.03 3027.67 3032.02 eigval : 3032.84 3037.38 3054.28 3069.75 3084.18 3183.17 reduced masses (amu) 1: 13.64 2: 14.18 3: 14.90 4: 19.69 5: 19.64 6: 17.35 7: 13.66 8: 14.59 9: 10.82 10: 14.48 11: 10.66 12: 10.87 13: 9.62 14: 12.59 15: 11.90 16: 12.06 17: 9.96 18: 11.36 19: 9.61 20: 9.41 21: 10.45 22: 9.71 23: 12.32 24: 10.51 25: 16.30 26: 9.84 27: 14.25 28: 9.23 29: 9.72 30: 12.82 31: 10.47 32: 13.36 33: 10.94 34: 18.02 35: 7.84 36: 9.95 37: 9.74 38: 14.14 39: 8.94 40: 8.87 41: 10.29 42: 14.78 43: 8.94 44: 23.67 45: 7.43 46: 18.23 47: 23.85 48: 10.63 49: 16.87 50: 7.57 51: 7.37 52: 8.18 53: 10.24 54: 9.89 55: 8.31 56: 11.60 57: 9.23 58: 7.97 59: 7.79 60: 6.23 61: 6.69 62: 7.84 63: 6.59 64: 8.71 65: 10.45 66: 9.48 67: 9.84 68: 9.19 69: 8.88 70: 8.36 71: 8.71 72: 8.30 73: 9.41 74: 8.70 75: 9.76 76: 8.93 77: 9.98 78: 9.82 79: 11.59 80: 9.99 81: 8.53 82: 11.92 83: 10.33 84: 10.47 85: 17.07 86: 10.48 87: 9.09 88: 9.18 89: 9.07 90: 10.68 91: 8.07 92: 10.34 93: 8.76 94: 9.11 95: 9.28 96: 7.80 97: 7.57 98: 8.48 99: 35.55 100: 7.13 101: 3.80 102: 3.76 103: 6.18 104: 4.59 105: 3.29 106: 8.31 107: 6.39 108: 4.58 109: 6.32 110: 8.45 111: 6.11 112: 7.41 113: 6.66 114: 6.49 115: 5.91 116: 7.57 117: 7.83 118: 7.73 119: 7.42 120: 6.74 121: 6.75 122: 6.14 123: 3.97 124: 6.46 125: 5.69 126: 5.32 127: 5.65 128: 5.63 129: 5.85 130: 6.51 131: 7.71 132: 6.64 133: 7.48 134: 7.63 135: 7.25 136: 7.28 137: 6.62 138: 6.42 139: 6.86 140: 6.28 141: 6.51 142: 5.56 143: 6.09 144: 6.88 145: 4.48 146: 4.96 147: 5.41 148: 7.60 149: 7.47 150: 8.34 151: 8.39 152: 7.19 153: 1.70 154: 9.26 155: 9.24 156: 6.32 157: 5.31 158: 7.45 159: 7.29 160: 8.13 161: 5.22 162: 7.58 163: 6.59 164: 7.50 165: 7.38 166: 5.61 167: 3.74 168: 2.29 169: 6.75 170: 6.56 171: 7.42 172: 7.64 173: 7.80 174: 7.99 175: 7.51 176: 7.43 177: 8.59 178: 7.06 179: 7.38 180: 5.30 181: 7.52 182: 8.33 183: 6.92 184: 7.22 185: 6.27 186: 7.40 187: 5.97 188: 5.60 189: 4.77 190: 4.88 191: 5.85 192: 5.43 193: 4.37 194: 5.61 195: 4.60 196: 5.16 197: 5.79 198: 4.78 199: 3.22 200: 3.84 201: 3.69 202: 4.92 203: 3.08 204: 3.20 205: 5.55 206: 4.96 207: 4.35 208: 5.12 209: 3.95 210: 3.84 211: 4.88 212: 3.81 213: 4.12 214: 3.60 215: 3.55 216: 3.35 217: 3.88 218: 3.80 219: 3.55 220: 3.25 221: 3.52 222: 3.76 223: 4.08 224: 3.86 225: 4.25 226: 4.32 227: 4.31 228: 4.44 229: 4.63 230: 4.40 231: 3.71 232: 4.81 233: 4.22 234: 4.31 235: 4.83 236: 4.87 237: 4.75 238: 5.25 239: 4.80 240: 4.88 241: 4.85 242: 5.46 243: 5.15 244: 4.79 245: 3.35 246: 3.26 247: 3.17 248: 3.00 249: 3.08 250: 2.94 251: 1.68 252: 1.92 253: 1.86 254: 1.85 255: 1.71 256: 1.73 257: 1.82 258: 1.85 259: 1.87 260: 1.80 261: 1.95 262: 1.83 263: 1.82 264: 1.86 265: 1.92 266: 1.86 267: 1.92 268: 1.85 269: 1.84 270: 1.70 271: 1.83 272: 1.67 273: 1.78 274: 1.86 275: 1.88 276: 1.91 277: 1.83 278: 1.84 279: 1.88 280: 1.66 281: 1.99 282: 1.82 283: 1.67 284: 1.76 285: 1.87 286: 1.90 287: 1.62 288: 1.68 289: 1.83 290: 13.80 291: 1.75 292: 1.75 293: 1.75 294: 1.72 295: 1.71 296: 1.74 297: 1.72 298: 1.74 299: 1.63 300: 1.75 301: 1.77 302: 1.63 303: 1.73 304: 1.78 305: 1.65 306: 1.89 307: 1.90 308: 1.92 309: 1.86 310: 1.94 311: 1.81 312: 1.83 313: 1.94 314: 1.81 315: 1.83 316: 1.91 317: 1.95 318: 1.93 319: 1.87 320: 1.96 321: 1.79 322: 1.72 323: 1.98 324: 1.94 325: 1.55 326: 1.78 327: 1.60 328: 1.55 329: 1.53 330: 1.74 331: 1.69 332: 1.67 333: 1.66 334: 1.56 335: 1.69 336: 1.59 337: 1.66 338: 1.57 339: 1.59 340: 1.54 341: 1.60 342: 1.57 343: 1.53 344: 1.57 345: 1.56 346: 1.53 347: 1.69 348: 1.54 349: 1.78 350: 1.80 351: 1.77 352: 1.81 353: 1.79 354: 1.81 355: 1.78 356: 1.91 357: 1.89 358: 1.70 359: 1.74 360: 1.48 361: 1.43 362: 1.39 363: 1.64 364: 1.71 365: 1.70 366: 1.80 IR intensities (km·mol⁻¹) 1: 0.27 2: 0.14 3: 0.05 4: 0.17 5: 0.08 6: 1.84 7: 0.28 8: 0.12 9: 0.14 10: 0.27 11: 0.50 12: 1.24 13: 0.24 14: 0.99 15: 0.18 16: 1.74 17: 0.96 18: 1.78 19: 0.07 20: 0.45 21: 1.66 22: 0.82 23: 4.43 24: 1.52 25: 0.90 26: 0.44 27: 8.47 28: 3.21 29: 2.55 30: 1.73 31: 1.46 32: 1.53 33: 0.34 34: 10.51 35: 4.36 36: 1.59 37: 1.85 38: 2.08 39: 4.18 40: 2.36 41: 4.21 42: 10.54 43: 8.88 44: 2.63 45: 0.42 46: 5.56 47: 7.42 48: 48.60 49: 16.09 50: 23.49 51: 3.28 52: 13.42 53: 10.24 54: 18.81 55: 2.82 56: 49.48 57: 2.76 58: 1.12 59: 0.94 60: 16.77 61: 27.40 62: 6.83 63: 2.39 64: 6.08 65: 5.48 66: 8.91 67: 1.92 68: 1.49 69: 3.49 70: 3.33 71: 10.62 72: 3.53 73: 1.89 74: 3.25 75: 3.16 76: 1.60 77: 9.93 78: 5.34 79: 7.41 80: 0.95 81: 0.32 82: 7.22 83: 17.62 84: 6.40 85: 6.36 86: 1.62 87: 4.64 88: 3.82 89: 1.60 90: 37.79 91: 4.72 92: 28.05 93: 3.67 94: 4.18 95: 3.44 96: 2.41 97: 1.44 98: 2.96 99: 49.50 100: 7.69 101: 5.56 102: 4.38 103: 4.97 104: 3.95 105: 11.09 106: 29.28 107: 22.04 108: 0.39 109: 6.94 110: 10.47 111: 10.00 112: 14.31 113: 25.68 114: 28.33 115: 8.44 116: 0.39 117: 1.73 118: 45.00 119: 1.79 120: 0.86 121: 6.65 122: 2.78 123: 6.70 124: 1.03 125: 1.13 126: 6.52 127: 5.07 128: 1.84 129: 2.90 130: 4.83 131: 0.28 132: 3.73 133: 1.08 134: 5.86 135: 0.69 136: 3.51 137: 7.06 138: 0.53 139: 32.33 140: 12.95 141: 20.98 142: 9.82 143: 16.71 144: 31.74 145: 3.44 146: 4.16 147: 3.20 148: 1.77 149: 1.76 150: 4.56 151: 6.81 152: 11.16 153: 0.15 154: 6.13 155: 5.12 156: 8.85 157: 10.92 158: 17.10 159: 9.58 160: 27.37 161:296.34 162: 27.07 163:124.39 164: 9.85 165:126.98 166: 8.10 167: 6.21 168: 7.88 169: 7.94 170: 15.98 171: 4.88 172: 12.89 173: 0.47 174: 10.92 175: 51.19 176: 21.21 177: 0.80 178: 3.72 179: 16.05 180: 13.48 181: 28.49 182: 37.11 183: 6.13 184: 14.19 185: 56.28 186: 93.23 187: 12.48 188: 77.62 189: 19.95 190: 3.61 191: 10.91 192: 30.90 193: 16.75 194: 11.36 195: 9.83 196: 6.34 197: 15.86 198: 11.79 199: 1.38 200: 33.90 201: 0.69 202: 11.73 203: 8.10 204: 0.49 205: 2.53 206: 9.98 207: 13.17 208: 25.05 209: 5.01 210: 4.34 211: 15.78 212: 23.06 213: 14.05 214: 12.34 215: 6.65 216: 6.80 217: 11.16 218: 10.46 219: 23.25 220: 1.44 221: 0.99 222: 18.88 223: 3.67 224: 26.11 225: 19.69 226: 13.20 227: 5.78 228: 11.90 229: 2.24 230: 14.70 231: 2.04 232: 2.67 233: 5.40 234: 6.13 235: 18.34 236: 8.36 237: 4.16 238: 0.93 239: 4.25 240: 1.60 241: 0.41 242: 7.44 243: 2.05 244: 3.33 245: 1.24 246: 0.52 247: 0.49 248: 5.24 249: 2.85 250: 1.44 251: 0.60 252: 1.63 253: 1.03 254: 1.41 255: 2.53 256: 0.32 257: 5.84 258: 1.47 259: 3.91 260: 13.68 261: 0.38 262: 1.73 263: 1.94 264: 5.65 265: 4.37 266: 1.78 267: 1.17 268: 0.93 269: 7.95 270: 2.43 271: 2.18 272: 13.23 273: 1.08 274: 0.43 275: 23.37 276: 4.97 277: 15.95 278: 11.23 279: 1.98 280: 7.30 281: 5.46 282: 8.70 283: 29.62 284: 0.23 285: 28.10 286: 1.47 287: 18.51 288: 3.94 289: 5.61 290:****** 291: 85.29 292:105.70 293: 75.24 294: 30.89 295:182.30 296:105.91 297:143.42 298: 93.00 299:111.37 300: 37.43 301: 92.61 302: 85.89 303: 17.63 304: 81.34 305: 74.28 306: 48.22 307: 17.01 308: 28.10 309: 59.26 310: 4.80 311: 4.10 312: 42.75 313: 25.01 314: 62.96 315: 18.66 316: 24.24 317: 31.91 318: 3.14 319: 26.61 320: 71.39 321: 34.40 322: 35.28 323: 28.58 324: 47.71 325: 83.35 326: 86.08 327: 38.52 328: 53.87 329:156.92 330: 40.35 331:157.34 332: 41.86 333: 31.12 334: 72.85 335: 49.12 336:149.64 337:253.50 338:276.38 339: 36.03 340:110.72 341:269.21 342:290.64 343: 31.85 344: 60.88 345:165.56 346:162.75 347: 42.52 348:162.79 349: 87.39 350: 73.44 351: 98.98 352: 49.94 353: 54.34 354: 35.15 355: 69.44 356: 58.76 357: 49.24 358: 49.39 359: 9.68 360:176.46 361: 27.39 362: 70.02 363: 17.11 364: 15.94 365: 11.46 366:136.59 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 360 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 5.95 -2.69644 ( 0.02%) -1.68724 ( 99.98%) -1.68745 2 11.12 -2.32535 ( 0.24%) -1.50172 ( 99.76%) -1.50373 3 17.61 -2.05318 ( 1.52%) -1.36559 ( 98.48%) -1.37602 4 19.00 -2.00821 ( 2.04%) -1.34309 ( 97.96%) -1.35669 5 21.76 -1.92813 ( 3.46%) -1.30303 ( 96.54%) -1.32466 6 24.88 -1.84879 ( 5.78%) -1.26331 ( 94.22%) -1.29713 7 35.02 -1.64663 ( 19.39%) -1.16207 ( 80.61%) -1.25602 8 36.52 -1.62172 ( 22.16%) -1.14958 ( 77.84%) -1.25421 9 40.71 -1.55754 ( 30.54%) -1.11740 ( 69.46%) -1.25181 10 42.48 -1.53241 ( 34.26%) -1.10479 ( 65.74%) -1.25131 11 44.92 -1.49952 ( 39.44%) -1.08829 ( 60.56%) -1.25050 12 56.23 -1.36712 ( 61.53%) -1.02176 ( 38.47%) -1.23426 13 71.10 -1.22916 ( 80.35%) -0.95224 ( 19.65%) -1.17475 14 74.34 -1.20304 ( 83.01%) -0.93905 ( 16.99%) -1.15819 15 83.70 -1.13361 ( 88.70%) -0.90391 ( 11.30%) -1.10766 16 88.49 -1.10110 ( 90.75%) -0.88742 ( 9.25%) -1.08134 17 96.19 -1.05247 ( 93.20%) -0.86270 ( 6.80%) -1.03956 18 106.30 -0.99444 ( 95.33%) -0.83311 ( 4.67%) -0.98691 19 118.14 -0.93339 ( 96.89%) -0.80183 ( 3.11%) -0.92930 20 122.08 -0.91445 ( 97.26%) -0.79209 ( 2.74%) -0.91111 21 132.91 -0.86566 ( 98.04%) -0.76692 ( 1.96%) -0.86372 22 135.43 -0.85492 ( 98.18%) -0.76136 ( 1.82%) -0.85322 23 144.29 -0.81877 ( 98.58%) -0.74259 ( 1.42%) -0.81769 24 156.04 -0.77437 ( 98.96%) -0.71940 ( 1.04%) -0.77380 25 160.24 -0.75938 ( 99.06%) -0.71153 ( 0.94%) -0.75893 26 164.08 -0.74602 ( 99.15%) -0.70451 ( 0.85%) -0.74567 27 176.42 -0.70541 ( 99.36%) -0.68303 ( 0.64%) -0.70527 28 180.19 -0.69362 ( 99.41%) -0.67676 ( 0.59%) -0.69352 29 184.07 -0.68179 ( 99.46%) -0.67046 ( 0.54%) -0.68173 30 185.14 -0.67856 ( 99.47%) -0.66874 ( 0.53%) -0.67851 31 189.65 -0.66525 ( 99.52%) -0.66161 ( 0.48%) -0.66523 32 194.75 -0.65062 ( 99.57%) -0.65376 ( 0.43%) -0.65063 33 196.96 -0.64439 ( 99.59%) -0.65041 ( 0.41%) -0.64442 34 203.85 -0.62553 ( 99.64%) -0.64022 ( 0.36%) -0.62558 35 205.78 -0.62038 ( 99.65%) -0.63742 ( 0.35%) -0.62044 36 216.27 -0.59336 ( 99.72%) -0.62270 ( 0.28%) -0.59344 37 220.07 -0.58392 ( 99.73%) -0.61754 ( 0.27%) -0.58401 38 224.65 -0.57284 ( 99.76%) -0.61144 ( 0.24%) -0.57293 39 227.57 -0.56589 ( 99.77%) -0.60761 ( 0.23%) -0.56599 40 231.71 -0.55625 ( 99.78%) -0.60228 ( 0.22%) -0.55635 41 236.40 -0.54556 ( 99.80%) -0.59634 ( 0.20%) -0.54566 42 242.71 -0.53158 ( 99.82%) -0.58853 ( 0.18%) -0.53168 43 251.45 -0.51293 ( 99.84%) -0.57805 ( 0.16%) -0.51303 44 263.79 -0.48794 ( 99.87%) -0.56386 ( 0.13%) -0.48804 45 267.58 -0.48055 ( 99.88%) -0.55963 ( 0.12%) -0.48064 46 269.51 -0.47685 ( 99.88%) -0.55750 ( 0.12%) -0.47694 47 276.30 -0.46406 ( 99.89%) -0.55014 ( 0.11%) -0.46416 48 295.87 -0.42939 ( 99.92%) -0.52986 ( 0.08%) -0.42947 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.597E+24 30573.900 187.636 190.487 ROT 0.713E+08 888.752 2.981 38.914 INT 0.426E+32 31462.652 190.616 229.401 TR 0.189E+29 1481.254 4.968 45.602 TOT 32943.9058 195.5845 275.0037 1150.6156 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.524995E-01 0.115382E+01 0.130663E+00 0.102316E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -141.130417977131 Eh :: ::.................................................:: :: total energy -142.153574934480 Eh :: :: zero point energy 1.101320642008 Eh :: :: G(RRHO) w/o ZPVE -0.078163684660 Eh :: :: G(RRHO) contrib. 1.023156957348 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -142.153574934480 Eh | | TOTAL ENTHALPY -140.999754836875 Eh | | TOTAL FREE ENERGY -141.130417977131 Eh | | GRADIENT NORM 0.000458488911 Eh/α | | HOMO-LUMO GAP 2.102811755467 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:51:01.564 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 2.520 sec * cpu-time: 0 d, 0 h, 8 min, 6.848 sec * ratio c/w: 7.787 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.178 sec * cpu-time: 0 d, 0 h, 0 min, 1.417 sec * ratio c/w: 7.979 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.025 sec * cpu-time: 0 d, 0 h, 0 min, 54.878 sec * ratio c/w: 7.812 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 55.015 sec * cpu-time: 0 d, 0 h, 7 min, 8.717 sec * ratio c/w: 7.793 speedup