----------------------------------------------------------- | ===================== | | 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 12:32:55.309 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node068 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 227 : : # atomic orbitals 223 : : # shells 119 : : # electrons 227 : : 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 -125.5243010 -0.125524E+03 0.722E+00 1.13 0.0 T 2 -124.5083497 0.101595E+01 0.897E+00 0.04 1.0 T 3 -126.6331972 -0.212485E+01 0.260E+00 0.92 1.0 T 4 -126.6630476 -0.298504E-01 0.197E+00 0.83 1.0 T 5 -126.6685462 -0.549859E-02 0.154E+00 0.84 1.0 T 6 -126.6826774 -0.141312E-01 0.505E-01 0.88 1.0 T 7 -126.6875656 -0.488816E-02 0.267E-01 0.83 1.0 T 8 -126.6881667 -0.601111E-03 0.207E-01 0.82 1.0 T 9 -126.6884976 -0.330883E-03 0.172E-01 0.83 1.0 T 10 -126.6886766 -0.179070E-03 0.107E-01 0.84 1.0 T 11 -126.6887762 -0.995392E-04 0.648E-02 0.83 1.0 T 12 -126.6888203 -0.441210E-04 0.277E-02 0.83 1.0 T 13 -126.6888343 -0.139739E-04 0.291E-02 0.84 1.0 T 14 -126.6888460 -0.117065E-04 0.808E-03 0.83 1.5 T 15 -126.6888461 -0.128886E-06 0.629E-03 0.83 1.9 T 16 -126.6888470 -0.885868E-06 0.520E-03 0.83 2.3 T 17 -126.6888473 -0.285342E-06 0.234E-03 0.83 5.1 T 18 -126.6888473 -0.186516E-07 0.173E-03 0.83 6.9 T 19 -126.6888473 -0.205997E-07 0.877E-04 0.83 13.5 T 20 -126.6888473 -0.705170E-08 0.393E-04 0.83 30.2 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8547221 -23.2582 ... ... ... ... 108 2.0000 -0.4128757 -11.2349 109 2.0000 -0.4122561 -11.2181 110 2.0000 -0.4073848 -11.0855 111 2.0000 -0.4032316 -10.9725 112 2.0000 -0.4004665 -10.8972 113 2.0000 -0.3643633 -9.9148 114 1.0000 -0.3378136 -9.1924 (HOMO) 115 -0.3071845 -8.3589 (LUMO) 116 -0.3064622 -8.3393 117 -0.2912010 -7.9240 118 -0.2855926 -7.7714 119 -0.2772456 -7.5442 ... ... ... 223 1.3685526 37.2402 ------------------------------------------------------------- HL-Gap 0.0306291 Eh 0.8335 eV Fermi-level -0.3368849 Eh -9.1671 eV SCC (total) 0 d, 0 h, 0 min, 0.410 sec SCC setup ... 0 min, 0.002 sec ( 0.529%) Dispersion ... 0 min, 0.002 sec ( 0.497%) classical contributions ... 0 min, 0.000 sec ( 0.054%) integral evaluation ... 0 min, 0.020 sec ( 4.812%) iterations ... 0 min, 0.357 sec ( 86.883%) molecular gradient ... 0 min, 0.029 sec ( 6.965%) printout ... 0 min, 0.001 sec ( 0.250%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -125.200338571348 Eh :: :: total w/o Gsasa/hb -125.158279586499 Eh :: :: gradient norm 0.088091981028 Eh/a0 :: :: HOMO-LUMO gap 0.833461259386 eV :: ::.................................................:: :: SCC energy -126.688847330300 Eh :: :: -> isotropic ES 0.246805860656 Eh :: :: -> anisotropic ES -0.021552051266 Eh :: :: -> anisotropic XC 0.051912988457 Eh :: :: -> dispersion -0.115321334304 Eh :: :: -> Gsolv -0.091962346773 Eh :: :: -> Gelec -0.049903361924 Eh :: :: -> Gsasa -0.046582864721 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.484771988291 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000558 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 213 : : ANC micro-cycles 20 : : degrees of freedom 207 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9220264069850381E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010058 0.010182 0.010310 0.010436 0.010634 0.010789 0.011010 0.011118 0.011228 0.011547 0.011785 Highest eigenvalues 1.943904 1.978555 2.071952 2.195068 2.208911 2.223751 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -126.6888473 -0.126689E+03 0.181E-04 0.83 0.0 T 2 -126.6888473 0.549250E-10 0.236E-04 0.83 50.4 T 3 -126.6888473 -0.533788E-09 0.112E-04 0.83 106.2 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.025 sec * total energy : -125.2003386 Eh change -0.2386898E-08 Eh gradient norm : 0.0880923 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3551595 α lambda -0.1804031E-01 maximum displ.: 0.1091679 α in ANC's #48, #68, #54, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -126.7744855 -0.126774E+03 0.463E-01 0.89 0.0 T 2 -126.7728569 0.162861E-02 0.857E-01 0.93 1.0 T 3 -126.7754236 -0.256669E-02 0.108E-01 0.89 1.0 T 4 -126.7754324 -0.878137E-05 0.973E-02 0.90 1.0 T 5 -126.7754386 -0.623099E-05 0.461E-02 0.89 1.0 T 6 -126.7754561 -0.174519E-04 0.127E-02 0.89 1.0 T 7 -126.7754567 -0.589798E-06 0.989E-03 0.89 1.2 T 8 -126.7754571 -0.418690E-06 0.737E-03 0.89 1.6 T 9 -126.7754574 -0.287011E-06 0.564E-03 0.89 2.1 T 10 -126.7754575 -0.121131E-06 0.380E-03 0.89 3.1 T 11 -126.7754576 -0.149470E-06 0.216E-03 0.89 5.5 T 12 -126.7754577 -0.527651E-07 0.159E-03 0.89 7.5 T 13 -126.7754577 -0.128933E-07 0.531E-04 0.89 22.4 T 14 -126.7754577 -0.326639E-08 0.283E-04 0.89 42.0 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.025 sec * total energy : -125.2128083 Eh change -0.1246974E-01 Eh gradient norm : 0.0395065 Eh/α predicted -0.1015838E-01 ( -18.54%) displ. norm : 0.3651983 α lambda -0.6695644E-02 maximum displ.: 0.0984524 α in ANC's #20, #24, #15, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -126.8237863 -0.126824E+03 0.413E-01 0.92 0.0 T 2 -126.8229144 0.871906E-03 0.778E-01 0.94 1.0 T 3 -126.8244281 -0.151365E-02 0.774E-02 0.92 1.0 T 4 -126.8244322 -0.413393E-05 0.682E-02 0.92 1.0 T 5 -126.8244392 -0.702869E-05 0.361E-02 0.92 1.0 T 6 -126.8244481 -0.891199E-05 0.105E-02 0.92 1.1 T 7 -126.8244485 -0.356742E-06 0.626E-03 0.92 1.9 T 8 -126.8244487 -0.179021E-06 0.477E-03 0.92 2.5 T 9 -126.8244488 -0.119763E-06 0.408E-03 0.92 2.9 T 10 -126.8244489 -0.636932E-07 0.241E-03 0.92 4.9 T 11 -126.8244489 -0.548079E-07 0.149E-03 0.92 8.0 T 12 -126.8244489 -0.189210E-07 0.119E-03 0.92 10.0 T 13 -126.8244489 -0.132071E-07 0.387E-04 0.92 30.7 T 14 -126.8244489 -0.108720E-08 0.219E-04 0.92 54.2 T SCC iter. ... 0 min, 0.292 sec gradient ... 0 min, 0.026 sec * total energy : -125.2167455 Eh change -0.3937151E-02 Eh gradient norm : 0.0154174 Eh/α predicted -0.3799938E-02 ( -3.49%) displ. norm : 0.2663281 α lambda -0.1559103E-02 maximum displ.: 0.1003176 α in ANC's #20, #15, #12, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -126.8281881 -0.126828E+03 0.224E-01 0.94 0.0 T 2 -126.8277943 0.393794E-03 0.429E-01 0.95 1.0 T 3 -126.8283815 -0.587195E-03 0.475E-02 0.94 1.0 T 4 -126.8283805 0.102482E-05 0.450E-02 0.94 1.0 T 5 -126.8283850 -0.456180E-05 0.176E-02 0.94 1.0 T 6 -126.8283870 -0.193330E-05 0.622E-03 0.94 1.9 T 7 -126.8283871 -0.138214E-06 0.315E-03 0.94 3.8 T 8 -126.8283872 -0.975028E-07 0.225E-03 0.94 5.3 T 9 -126.8283872 -0.130373E-07 0.116E-03 0.94 10.2 T 10 -126.8283872 -0.118734E-07 0.661E-04 0.94 17.9 T 11 -126.8283872 -0.230654E-08 0.473E-04 0.94 25.1 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.028 sec * total energy : -125.2177930 Eh change -0.1047553E-02 Eh gradient norm : 0.0104992 Eh/α predicted -0.8351876E-03 ( -20.27%) displ. norm : 0.3271427 α lambda -0.1047729E-02 maximum displ.: 0.1387487 α in ANC's #15, #13, #12, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -126.8238561 -0.126824E+03 0.236E-01 0.96 0.0 T 2 -126.8235389 0.317118E-03 0.464E-01 0.96 1.0 T 3 -126.8240022 -0.463285E-03 0.388E-02 0.95 1.0 T 4 -126.8239978 0.440405E-05 0.401E-02 0.95 1.0 T 5 -126.8240044 -0.660550E-05 0.151E-02 0.95 1.0 T 6 -126.8240062 -0.181302E-05 0.310E-03 0.95 3.8 T 7 -126.8240063 -0.474050E-07 0.306E-03 0.95 3.9 T 8 -126.8240063 -0.286019E-07 0.163E-03 0.95 7.3 T 9 -126.8240063 -0.121018E-07 0.961E-04 0.95 12.4 T 10 -126.8240063 -0.364602E-08 0.823E-04 0.95 14.4 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.031 sec * total energy : -125.2184786 Eh change -0.6855776E-03 Eh gradient norm : 0.0072483 Eh/α predicted -0.5799624E-03 ( -15.41%) displ. norm : 0.2553440 α lambda -0.4473637E-03 maximum displ.: 0.1183507 α in ANC's #15, #12, #13, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -126.8202526 -0.126820E+03 0.116E-01 0.96 0.0 T 2 -126.8201730 0.795835E-04 0.218E-01 0.96 1.0 T 3 -126.8202916 -0.118586E-03 0.271E-02 0.96 1.0 T 4 -126.8202862 0.538410E-05 0.308E-02 0.96 1.0 T 5 -126.8202922 -0.597784E-05 0.624E-03 0.96 1.9 T 6 -126.8202930 -0.800728E-06 0.254E-03 0.96 4.7 T 7 -126.8202930 -0.372600E-07 0.251E-03 0.96 4.7 T 8 -126.8202930 -0.171913E-07 0.869E-04 0.96 13.7 T 9 -126.8202930 -0.356016E-08 0.624E-04 0.96 19.0 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.028 sec * total energy : -125.2187999 Eh change -0.3213363E-03 Eh gradient norm : 0.0056128 Eh/α predicted -0.2382819E-03 ( -25.85%) displ. norm : 0.2780109 α lambda -0.3423248E-03 maximum displ.: 0.1255934 α in ANC's #15, #12, #13, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -126.8196458 -0.126820E+03 0.908E-02 0.97 0.0 T 2 -126.8196016 0.441283E-04 0.155E-01 0.97 1.0 T 3 -126.8196745 -0.728524E-04 0.281E-02 0.97 1.0 T 4 -126.8196676 0.684916E-05 0.314E-02 0.97 1.0 T 5 -126.8196747 -0.707152E-05 0.613E-03 0.97 1.9 T 6 -126.8196757 -0.102215E-05 0.268E-03 0.97 4.4 T 7 -126.8196758 -0.344625E-07 0.238E-03 0.97 5.0 T 8 -126.8196758 -0.157247E-07 0.977E-04 0.97 12.1 T 9 -126.8196758 -0.579209E-08 0.767E-04 0.97 15.5 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.025 sec * total energy : -125.2190440 Eh change -0.2440911E-03 Eh gradient norm : 0.0050471 Eh/α predicted -0.1843938E-03 ( -24.46%) displ. norm : 0.2621102 α lambda -0.2388281E-03 maximum displ.: 0.1079618 α in ANC's #12, #15, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -126.8213541 -0.126821E+03 0.641E-02 0.97 0.0 T 2 -126.8213412 0.128652E-04 0.844E-02 0.97 1.0 T 3 -126.8213682 -0.269177E-04 0.277E-02 0.97 1.0 T 4 -126.8213652 0.297571E-05 0.197E-02 0.97 1.0 T 5 -126.8213687 -0.355115E-05 0.681E-03 0.97 1.7 T 6 -126.8213692 -0.441546E-06 0.252E-03 0.97 4.7 T 7 -126.8213692 -0.447981E-07 0.211E-03 0.97 5.6 T 8 -126.8213692 -0.896186E-08 0.971E-04 0.97 12.2 T 9 -126.8213692 -0.376700E-08 0.849E-04 0.97 14.0 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.026 sec * total energy : -125.2192173 Eh change -0.1732367E-03 Eh gradient norm : 0.0045412 Eh/α predicted -0.1276181E-03 ( -26.33%) displ. norm : 0.2641611 α lambda -0.1914675E-03 maximum displ.: 0.1000671 α in ANC's #12, #15, #2, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -126.8236100 -0.126824E+03 0.636E-02 0.96 0.0 T 2 -126.8235952 0.147862E-04 0.747E-02 0.97 1.0 T 3 -126.8236216 -0.264170E-04 0.349E-02 0.97 1.0 T 4 -126.8236195 0.210964E-05 0.275E-02 0.97 1.0 T 5 -126.8236239 -0.439795E-05 0.641E-03 0.97 1.9 T 6 -126.8236244 -0.487141E-06 0.242E-03 0.97 4.9 T 7 -126.8236244 -0.669323E-07 0.185E-03 0.97 6.4 T 8 -126.8236245 -0.955986E-08 0.137E-03 0.97 8.7 T 9 -126.8236245 -0.976361E-08 0.817E-04 0.97 14.5 T 10 -126.8236245 -0.232492E-08 0.697E-04 0.97 17.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.024 sec * total energy : -125.2193523 Eh change -0.1350456E-03 Eh gradient norm : 0.0040194 Eh/α predicted -0.1024201E-03 ( -24.16%) displ. norm : 0.2307131 α lambda -0.1371511E-03 maximum displ.: 0.0906576 α in ANC's #2, #12, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -126.8250387 -0.126825E+03 0.597E-02 0.96 0.0 T 2 -126.8250226 0.161252E-04 0.688E-02 0.97 1.0 T 3 -126.8250481 -0.255402E-04 0.352E-02 0.96 1.0 T 4 -126.8250459 0.228840E-05 0.235E-02 0.96 1.0 T 5 -126.8250510 -0.510866E-05 0.536E-03 0.96 2.2 T 6 -126.8250512 -0.208717E-06 0.298E-03 0.96 4.0 T 7 -126.8250513 -0.941051E-07 0.184E-03 0.96 6.5 T 8 -126.8250513 -0.268515E-07 0.121E-03 0.96 9.8 T 9 -126.8250513 -0.665221E-08 0.853E-04 0.96 13.9 T 10 -126.8250513 -0.366440E-08 0.607E-04 0.96 19.5 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.023 sec * total energy : -125.2194466 Eh change -0.9430140E-04 Eh gradient norm : 0.0032130 Eh/α predicted -0.7222598E-04 ( -23.41%) displ. norm : 0.1681500 α lambda -0.8781385E-04 maximum displ.: 0.0774578 α in ANC's #2, #9, #10, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -126.8251460 -0.126825E+03 0.532E-02 0.95 0.0 T 2 -126.8251213 0.247308E-04 0.752E-02 0.96 1.0 T 3 -126.8251569 -0.356074E-04 0.268E-02 0.95 1.0 T 4 -126.8251498 0.714718E-05 0.187E-02 0.95 1.0 T 5 -126.8251579 -0.813080E-05 0.497E-03 0.95 2.4 T 6 -126.8251579 0.929980E-08 0.277E-03 0.95 4.3 T 7 -126.8251581 -0.165232E-06 0.164E-03 0.95 7.2 T 8 -126.8251581 -0.471077E-07 0.106E-03 0.95 11.2 T 9 -126.8251581 -0.596506E-08 0.787E-04 0.95 15.1 T 10 -126.8251581 -0.250016E-08 0.494E-04 0.95 24.0 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.027 sec * total energy : -125.2195079 Eh change -0.6130035E-04 Eh gradient norm : 0.0027119 Eh/α predicted -0.4514865E-04 ( -26.35%) displ. norm : 0.1300800 α lambda -0.6145276E-04 maximum displ.: 0.0662855 α in ANC's #2, #9, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -126.8245342 -0.126825E+03 0.426E-02 0.95 0.0 T 2 -126.8245213 0.129627E-04 0.582E-02 0.95 1.0 T 3 -126.8245400 -0.187703E-04 0.210E-02 0.95 1.0 T 4 -126.8245376 0.244125E-05 0.166E-02 0.95 1.0 T 5 -126.8245407 -0.307161E-05 0.283E-03 0.95 4.2 T 6 -126.8245407 -0.228425E-08 0.220E-03 0.95 5.4 T 7 -126.8245408 -0.909885E-07 0.140E-03 0.95 8.5 T 8 -126.8245408 -0.184342E-07 0.819E-04 0.95 14.5 T 9 -126.8245408 -0.472673E-08 0.654E-04 0.95 18.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.025 sec * total energy : -125.2195518 Eh change -0.4393678E-04 Eh gradient norm : 0.0023567 Eh/α predicted -0.3124720E-04 ( -28.88%) displ. norm : 0.1211131 α lambda -0.4514839E-04 maximum displ.: 0.0643559 α in ANC's #2, #9, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -126.8236270 -0.126824E+03 0.376E-02 0.94 0.0 T 2 -126.8236208 0.620564E-05 0.494E-02 0.95 1.0 T 3 -126.8236300 -0.919227E-05 0.179E-02 0.94 1.0 T 4 -126.8236297 0.329055E-06 0.121E-02 0.94 1.0 T 5 -126.8236305 -0.786597E-06 0.221E-03 0.94 5.4 T 6 -126.8236305 -0.155267E-07 0.167E-03 0.94 7.1 T 7 -126.8236305 -0.183225E-07 0.143E-03 0.94 8.3 T 8 -126.8236305 -0.179583E-07 0.714E-04 0.94 16.6 T 9 -126.8236305 -0.169537E-08 0.613E-04 0.94 19.4 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.035 sec * total energy : -125.2195858 Eh change -0.3399324E-04 Eh gradient norm : 0.0021787 Eh/α predicted -0.2290854E-04 ( -32.61%) displ. norm : 0.1318494 α lambda -0.4107933E-04 maximum displ.: 0.0716297 α in ANC's #2, #1, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -126.8230411 -0.126823E+03 0.375E-02 0.94 0.0 T 2 -126.8230385 0.264561E-05 0.457E-02 0.94 1.0 T 3 -126.8230430 -0.447169E-05 0.178E-02 0.94 1.0 T 4 -126.8230431 -0.129891E-06 0.643E-03 0.94 1.8 T 5 -126.8230433 -0.232611E-06 0.260E-03 0.94 4.6 T 6 -126.8230433 -0.162643E-07 0.145E-03 0.94 8.2 T 7 -126.8230433 -0.794246E-08 0.136E-03 0.94 8.7 T 8 -126.8230434 -0.115382E-07 0.705E-04 0.94 16.8 T 9 -126.8230434 -0.110708E-08 0.479E-04 0.94 24.8 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.030 sec * total energy : -125.2196177 Eh change -0.3190313E-04 Eh gradient norm : 0.0020371 Eh/α predicted -0.2089988E-04 ( -34.49%) displ. norm : 0.1589030 α lambda -0.4027363E-04 maximum displ.: 0.0888065 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -126.8228270 -0.126823E+03 0.426E-02 0.94 0.0 T 2 -126.8228246 0.241973E-05 0.461E-02 0.94 1.0 T 3 -126.8228289 -0.427260E-05 0.229E-02 0.94 1.0 T 4 -126.8228286 0.277903E-06 0.151E-02 0.94 1.0 T 5 -126.8228296 -0.980349E-06 0.262E-03 0.94 4.5 T 6 -126.8228296 -0.444970E-08 0.186E-03 0.94 6.4 T 7 -126.8228296 -0.270582E-07 0.172E-03 0.94 6.9 T 8 -126.8228297 -0.354195E-07 0.843E-04 0.94 14.1 T 9 -126.8228297 0.564597E-10 0.766E-04 0.94 15.5 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.034 sec * total energy : -125.2196480 Eh change -0.3020907E-04 Eh gradient norm : 0.0019380 Eh/α predicted -0.2064758E-04 ( -31.65%) displ. norm : 0.1958596 α lambda -0.2779294E-04 maximum displ.: 0.1143475 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -126.8231273 -0.126823E+03 0.499E-02 0.94 0.0 T 2 -126.8231222 0.519381E-05 0.522E-02 0.94 1.0 T 3 -126.8231297 -0.755725E-05 0.302E-02 0.94 1.0 T 4 -126.8231291 0.574663E-06 0.221E-02 0.94 1.0 T 5 -126.8231314 -0.231250E-05 0.291E-03 0.94 4.1 T 6 -126.8231315 -0.495606E-07 0.239E-03 0.94 5.0 T 7 -126.8231315 -0.397677E-07 0.211E-03 0.94 5.6 T 8 -126.8231316 -0.249008E-07 0.977E-04 0.94 12.1 T 9 -126.8231316 -0.198193E-08 0.102E-03 0.94 11.7 T 10 -126.8231316 -0.515996E-08 0.498E-04 0.94 23.8 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.031 sec * total energy : -125.2196760 Eh change -0.2804692E-04 Eh gradient norm : 0.0018090 Eh/α predicted -0.1413714E-04 ( -49.59%) displ. norm : 0.1190199 α lambda -0.1785310E-04 maximum displ.: 0.0718432 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -126.8237721 -0.126824E+03 0.290E-02 0.94 0.0 T 2 -126.8237699 0.217907E-05 0.236E-02 0.94 1.0 T 3 -126.8237701 -0.198313E-06 0.250E-02 0.94 1.0 T 4 -126.8237719 -0.174168E-05 0.888E-03 0.94 1.3 T 5 -126.8237735 -0.162039E-05 0.209E-03 0.94 5.7 T 6 -126.8237735 -0.135923E-08 0.198E-03 0.94 6.0 T 7 -126.8237735 -0.128892E-07 0.914E-04 0.94 13.0 T 8 -126.8237735 -0.987005E-08 0.586E-04 0.94 20.3 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.034 sec * total energy : -125.2196974 Eh change -0.2140736E-04 Eh gradient norm : 0.0013288 Eh/α predicted -0.8986933E-05 ( -58.02%) displ. norm : 0.1824246 α lambda -0.2719094E-04 maximum displ.: 0.1061995 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -126.8237401 -0.126824E+03 0.451E-02 0.94 0.0 T 2 -126.8237379 0.224460E-05 0.396E-02 0.94 1.0 T 3 -126.8237398 -0.193927E-05 0.324E-02 0.94 1.0 T 4 -126.8237417 -0.189725E-05 0.776E-03 0.94 1.5 T 5 -126.8237424 -0.662903E-06 0.328E-03 0.94 3.6 T 6 -126.8237424 -0.495806E-07 0.214E-03 0.94 5.5 T 7 -126.8237424 -0.941370E-09 0.154E-03 0.94 7.7 T 8 -126.8237425 -0.278619E-07 0.891E-04 0.94 13.3 T 9 -126.8237425 0.138689E-08 0.104E-03 0.94 11.4 T 10 -126.8237425 -0.100118E-07 0.430E-04 0.94 27.6 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.030 sec * total energy : -125.2197258 Eh change -0.2843527E-04 Eh gradient norm : 0.0019535 Eh/α predicted -0.1379850E-04 ( -51.47%) displ. norm : 0.2064711 α lambda -0.2496105E-04 maximum displ.: 0.1187466 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -126.8238532 -0.126824E+03 0.501E-02 0.94 0.0 T 2 -126.8238503 0.293124E-05 0.419E-02 0.94 1.0 T 3 -126.8238520 -0.178181E-05 0.353E-02 0.94 1.0 T 4 -126.8238552 -0.318932E-05 0.670E-03 0.94 1.8 T 5 -126.8238557 -0.502306E-06 0.371E-03 0.94 3.2 T 6 -126.8238558 -0.389275E-07 0.248E-03 0.94 4.8 T 7 -126.8238558 -0.311168E-07 0.170E-03 0.94 7.0 T 8 -126.8238558 -0.110717E-07 0.104E-03 0.94 11.4 T 9 -126.8238558 0.730726E-08 0.959E-04 0.94 12.4 T 10 -126.8238558 -0.143124E-07 0.531E-04 0.94 22.3 T SCC iter. ... 0 min, 0.249 sec gradient ... 0 min, 0.036 sec * total energy : -125.2197515 Eh change -0.2562973E-04 Eh gradient norm : 0.0019505 Eh/α predicted -0.1271982E-04 ( -50.37%) displ. norm : 0.1808967 α lambda -0.1756099E-04 maximum displ.: 0.1066253 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -126.8235311 -0.126824E+03 0.414E-02 0.95 0.0 T 2 -126.8235289 0.222966E-05 0.348E-02 0.95 1.0 T 3 -126.8235289 -0.247633E-07 0.325E-02 0.94 1.0 T 4 -126.8235322 -0.335306E-05 0.119E-02 0.95 1.0 T 5 -126.8235328 -0.544756E-06 0.268E-03 0.95 4.4 T 6 -126.8235328 -0.133363E-07 0.201E-03 0.95 5.9 T 7 -126.8235328 -0.185832E-07 0.144E-03 0.95 8.2 T 8 -126.8235328 -0.106776E-07 0.805E-04 0.95 14.7 T 9 -126.8235328 -0.218213E-08 0.716E-04 0.95 16.6 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.035 sec * total energy : -125.2197708 Eh change -0.1932098E-04 Eh gradient norm : 0.0016925 Eh/α predicted -0.8909496E-05 ( -53.89%) displ. norm : 0.2065403 α lambda -0.1786561E-04 maximum displ.: 0.1222960 α in ANC's #2, #3, #1, ... * RMSD in coord.: 0.3482419 α energy gain -0.1943222E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9286626698567686E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010093 0.010221 0.010369 0.010534 0.010741 0.010915 0.011234 0.011347 0.011582 0.011801 0.012595 Highest eigenvalues 2.024940 2.068053 2.202081 2.267171 2.291335 2.328231 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -126.8235518 -0.126824E+03 0.452E-02 0.95 0.0 T 2 -126.8235485 0.328393E-05 0.414E-02 0.95 1.0 T 3 -126.8235507 -0.222689E-05 0.328E-02 0.95 1.0 T 4 -126.8235530 -0.228909E-05 0.126E-02 0.95 1.0 T 5 -126.8235538 -0.763776E-06 0.273E-03 0.95 4.3 T 6 -126.8235538 -0.135158E-07 0.245E-03 0.95 4.8 T 7 -126.8235538 -0.155667E-07 0.155E-03 0.95 7.7 T 8 -126.8235538 -0.140953E-07 0.924E-04 0.95 12.8 T 9 -126.8235538 -0.234529E-08 0.887E-04 0.95 13.4 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.035 sec * total energy : -125.2197870 Eh change -0.1616760E-04 Eh gradient norm : 0.0010243 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0241183 α lambda -0.1092879E-05 maximum displ.: 0.0083306 α in ANC's #7, #3, #16, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -126.8238130 -0.126824E+03 0.112E-02 0.95 0.0 T 2 -126.8238129 0.923501E-07 0.104E-02 0.95 1.1 T 3 -126.8238131 -0.185921E-06 0.688E-03 0.95 1.7 T 4 -126.8238132 -0.650141E-07 0.209E-03 0.95 5.7 T 5 -126.8238132 -0.292691E-07 0.101E-03 0.95 11.8 T 6 -126.8238132 -0.256647E-08 0.379E-04 0.95 31.3 T 7 -126.8238132 -0.115114E-08 0.341E-04 0.95 34.8 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.025 sec * total energy : -125.2197920 Eh change -0.5076814E-05 Eh gradient norm : 0.0007006 Eh/α predicted -0.3528810E-05 ( -30.49%) displ. norm : 0.0321657 α lambda -0.4335161E-05 maximum displ.: 0.0122792 α in ANC's #7, #6, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -126.8239230 -0.126824E+03 0.127E-02 0.95 0.0 T 2 -126.8239225 0.439753E-06 0.167E-02 0.95 1.0 T 3 -126.8239232 -0.684949E-06 0.572E-03 0.95 2.1 T 4 -126.8239232 -0.222812E-08 0.306E-03 0.95 3.9 T 5 -126.8239232 -0.367871E-07 0.850E-04 0.95 14.0 T 6 -126.8239232 -0.304235E-08 0.432E-04 0.95 27.5 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.024 sec * total energy : -125.2197977 Eh change -0.5701401E-05 Eh gradient norm : 0.0005500 Eh/α predicted -0.2403861E-05 ( -57.84%) displ. norm : 0.0779153 α lambda -0.7516001E-05 maximum displ.: 0.0321469 α in ANC's #7, #6, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -126.8236814 -0.126824E+03 0.302E-02 0.94 0.0 T 2 -126.8236779 0.352023E-05 0.438E-02 0.94 1.0 T 3 -126.8236829 -0.499566E-05 0.126E-02 0.94 1.0 T 4 -126.8236829 0.177008E-07 0.708E-03 0.94 1.7 T 5 -126.8236830 -0.167122E-06 0.178E-03 0.94 6.7 T 6 -126.8236830 -0.105924E-07 0.893E-04 0.94 13.3 T 7 -126.8236830 -0.516857E-08 0.775E-04 0.94 15.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.025 sec * total energy : -125.2198049 Eh change -0.7112331E-05 Eh gradient norm : 0.0006314 Eh/α predicted -0.3768317E-05 ( -47.02%) displ. norm : 0.0569094 α lambda -0.3474965E-05 maximum displ.: 0.0237028 α in ANC's #6, #7, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -126.8236700 -0.126824E+03 0.182E-02 0.94 0.0 T 2 -126.8236688 0.117225E-05 0.240E-02 0.94 1.0 T 3 -126.8236704 -0.159532E-05 0.907E-03 0.94 1.3 T 4 -126.8236704 0.670612E-07 0.472E-03 0.94 2.5 T 5 -126.8236705 -0.157419E-06 0.105E-03 0.94 11.3 T 6 -126.8236705 -0.276661E-08 0.570E-04 0.94 20.8 T 7 -126.8236705 -0.179922E-08 0.444E-04 0.94 26.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.025 sec * total energy : -125.2198085 Eh change -0.3698159E-05 Eh gradient norm : 0.0006438 Eh/α predicted -0.1741253E-05 ( -52.92%) displ. norm : 0.0779592 α lambda -0.4549892E-05 maximum displ.: 0.0330894 α in ANC's #3, #6, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 25 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0194700 Eh -12.2176 kcal/mol total RMSD : 0.3530091 a0 0.1868 Å total power (kW/mol): -2.0447367 (step) -10.2739 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 4.976 sec optimizer setup ... 0 min, 0.001 sec ( 0.019%) model hessian ... 0 min, 0.162 sec ( 3.258%) ANC generation ... 0 min, 0.023 sec ( 0.471%) coordinate transformation ... 0 min, 0.001 sec ( 0.017%) single point calculation ... 0 min, 4.769 sec ( 95.840%) optimization log ... 0 min, 0.007 sec ( 0.133%) hessian update ... 0 min, 0.002 sec ( 0.034%) rational function ... 0 min, 0.005 sec ( 0.095%) ================ final structure: ================ 71 xtb: 6.5.1 (b24c23e) N -2.75665808363732 1.96922292498907 4.99448661961999 Mo -4.51926469118473 2.08053527014397 5.93183130754174 N -4.43301231546469 0.39271410737566 7.17859271622817 C -4.01908125761654 0.78225372579370 8.51912924687649 C -2.78182162749738 1.67367006625566 8.40200578386290 N -3.04555602086576 2.76603166854717 7.44367552721331 C -1.78863497921613 3.18173635230966 6.77306277062871 C -1.47546449956472 2.27173486298720 5.57545109690372 C -3.65110410120703 3.93463721060603 8.10787184023504 C -4.29180280034674 4.85078988233854 7.06031077245589 N -4.92664234555046 3.98721280854347 6.08072241664558 H -0.81923502571490 2.79734677352782 4.87190856117799 H -0.97652626098907 1.34247987600969 5.88395255455378 H -1.92446938296232 4.19708412258593 6.39558783035077 H -0.96212797687932 3.18050388048865 7.49032741660585 H -5.04325431416403 5.50318471921260 7.51826547780455 H -3.55871322523704 5.49967712954752 6.56450752351722 H -4.43079650831591 3.56832226208098 8.78231102081021 H -2.89916850934694 4.47830853960673 8.69253894616505 H -3.76401468249496 -0.12081740428278 9.08461820923895 H -4.84453951210823 1.29834169314579 9.03574696093901 H -1.96566240892908 1.06061723514964 8.00943142440504 H -2.49316006545769 2.07144561395211 9.37954416210644 C -3.03737750440694 0.90343994899804 4.28479098961400 N -4.36332612708740 0.76364484880648 4.22997107091343 C -5.07469051661116 -0.29860386230573 3.75854584551722 O -6.25427687153441 -0.17677212026346 3.44634980253694 C -4.37991675569709 -1.61929253629838 3.72630105168545 C -4.58534827691272 -2.50668928647167 2.67367107810143 C -3.97430061854801 -3.74897474183036 2.68557563213187 C -3.16943710988967 -4.12713917319645 3.74837767498345 C -2.99481279775896 -3.24376922645314 4.80106455393347 Br -1.91000452038728 -3.74083486575288 6.28464858315500 C -3.58491600658796 -1.99448950347718 4.80707995613224 C -5.84981255719101 4.48282248513457 5.29178969220968 N -6.20085949280548 5.72993267486223 5.24688134107949 C -7.12772662224163 6.11116902071831 4.31056695652647 O -7.45144049991993 5.43475731391531 3.33910157328595 C -7.69185528910519 7.46134679564085 4.56292156079295 C -8.67000164819744 7.96869664335590 3.71100382592796 C -9.23024851576489 9.21002997102798 3.95227569376966 C -8.82277652873928 9.95976404288873 5.04381275519234 C -7.84330389535728 9.44667649653224 5.87843934168324 Br -7.27604191113356 10.46205852096563 7.39048227098230 C -7.26914642550791 8.21198757049902 5.65613212863870 C -5.71138925174613 0.61573739239635 6.79100398940172 N -6.28615876620839 1.76575840561160 7.25840081461619 C -7.59483689787994 1.97343543903467 6.97819360756374 O -8.38874736927736 1.08687831409144 6.65774611728655 C -8.04692438817371 3.39086184183114 7.13341376920945 C -7.50491938030397 4.24178889865509 8.09113061243617 C -7.97236401384208 5.53840360158888 8.21591809179396 C -8.98395674903624 5.99987244201629 7.39130403664953 C -9.52360866533275 5.14169357752805 6.44753344962904 Br -10.93939250841985 5.75949012203719 5.33432588512473 C -9.07348409929341 3.84400548035385 6.31094602645857 H -2.31215115562967 0.24346083531021 3.80481432480856 H -5.22398182565618 -2.20854337270468 1.85615947458444 H -4.12854908656764 -4.43266597276619 1.86535363426812 H -2.69488548700202 -5.09608670474878 3.76389285756464 H -3.47144471968768 -1.33132839506821 5.65617433601809 H -6.34011543267238 3.72032587457951 4.64491757843632 H -8.98387795809190 7.36813334113452 2.87023574210478 H -9.99427253189593 9.59502125294514 3.29509337216228 H -9.26103225995228 10.92555224007062 5.24376650333559 H -6.50801457696139 7.81473933337668 6.30722560945775 H -6.30721415905369 -0.16197060162781 6.30886017752301 H -6.74062576480360 3.86593328650603 8.75434626151578 H -7.56062695663398 6.19732467941873 8.96506030428672 H -9.36366265118600 7.00484925229132 7.48539643808908 H -9.50099025855738 3.17130709793137 5.58047042099391 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9994 N1-C8=1.4389 N1-C24=1.3109 Mo2-N1=1.9994 Mo2-N3=2.1001 Mo2-N6=2.2198 Mo2-N11=1.9554 Mo2-C24=2.5088 Mo2-N25=2.1575 Mo2-C35=2.8198 Mo2-C46=2.0748 Mo2-N47=2.2318 N3-Mo2=2.1001 N3-C4=1.4561 N3-C46=1.3543 C4-N3=1.4561 C4-C5=1.5294 C4-H20=1.0956 C4-H21=1.1021 C5-C4=1.5294 C5-N6=1.4769 C5-H22=1.0936 C5-H23=1.0941 N6-Mo2=2.2198 N6-C5=1.4769 N6-C7=1.4840 N6-C9=1.4743 C7-N6=1.4840 C7-C8=1.5364 C7-H14=1.0917 C7-H15=1.0943 C8-N1=1.4389 C8-C7=1.5364 C8-H12=1.0963 C8-H13=1.0989 C9-N6=1.4743 C9-C10=1.5321 C9-H18=1.0941 C9-H19=1.0967 C10-C9=1.5321 C10-N11=1.4520 C10-H16=1.0955 C10-H17=1.0974 N11-Mo2=1.9554 N11-C10=1.4520 N11-C35=1.3116 H12-C8=1.0963 H13-C8=1.0989 H14-C7=1.0917 H15-C7=1.0943 H16-C10=1.0955 H17-C10=1.0974 H18-C9=1.0941 H19-C9=1.0967 H20-C4=1.0956 H21-C4=1.1021 H22-C5=1.0936 H23-C5=1.0941 C24-N1=1.3109 C24-Mo2=2.5088 C24-N25=1.3344 C24-H57=1.0917 N25-Mo2=2.1575 N25-C24=1.3344 N25-C26=1.3626 C26-N25=1.3626 C26-O27=1.2263 C26-C28=1.4926 O27-C26=1.2263 C28-C26=1.4926 C28-C29=1.3920 C28-C34=1.3932 C29-C28=1.3920 C29-C30=1.3845 C29-H58=1.0794 C30-C29=1.3845 C30-C31=1.3858 C30-H59=1.0789 C31-C30=1.3858 C31-C32=1.3853 C31-H60=1.0790 C32-C31=1.3853 C32-Br33=1.9039 C32-C34=1.3817 Br33-C32=1.9039 C34-C28=1.3932 C34-C32=1.3817 C34-H61=1.0833 C35-Mo2=2.8198 C35-N11=1.3116 C35-N36=1.2964 C35-H62=1.1137 N36-C35=1.2964 N36-C37=1.3715 C37-N36=1.3715 C37-O38=1.2272 C37-C39=1.4849 O38-C37=1.2272 C39-C37=1.4849 C39-C40=1.3928 C39-C45=1.3919 C40-C39=1.3928 C40-C41=1.3831 C40-H63=1.0799 C41-C40=1.3831 C41-C42=1.3855 C41-H64=1.0788 C42-C41=1.3855 C42-C43=1.3854 C42-H65=1.0793 C43-C42=1.3854 C43-Br44=1.9076 C43-C45=1.3797 Br44-C43=1.9076 C45-C39=1.3919 C45-C43=1.3797 C45-H66=1.0775 C46-Mo2=2.0748 C46-N3=1.3543 C46-N47=1.3680 C46-H67=1.0919 N47-Mo2=2.2318 N47-C46=1.3680 N47-C48=1.3544 C48-N47=1.3544 C48-O49=1.2325 C48-C50=1.4959 O49-C48=1.2325 C50-C48=1.4959 C50-C51=1.3911 C50-C56=1.3913 C51-C50=1.3911 C51-C52=1.3839 C51-H68=1.0795 C52-C51=1.3839 C52-C53=1.3843 C52-H69=1.0793 C53-C52=1.3843 C53-C54=1.3851 C53-H70=1.0784 C54-C53=1.3851 C54-Br55=1.9040 C54-C56=1.3803 Br55-C54=1.9040 C56-C50=1.3913 C56-C54=1.3803 C56-H71=1.0811 H57-C24=1.0917 H58-C29=1.0794 H59-C30=1.0789 H60-C31=1.0790 H61-C34=1.0833 H62-C35=1.1137 H63-C40=1.0799 H64-C41=1.0788 H65-C42=1.0793 H66-C45=1.0775 H67-C46=1.0919 H68-C51=1.0795 H69-C52=1.0793 H70-C53=1.0784 H71-C56=1.0811 C H Rav=1.0890 sigma=0.0094 Rmin=1.0775 Rmax=1.1137 27 C C Rav=1.4178 sigma=0.0554 Rmin=1.3797 Rmax=1.5364 24 N C Rav=1.3898 sigma=0.0645 Rmin=1.2964 Rmax=1.4840 15 O C Rav=1.2287 sigma=0.0027 Rmin=1.2263 Rmax=1.2325 3 Br C Rav=1.9052 sigma=0.0017 Rmin=1.9039 Rmax=1.9076 3 Mo C Rav=2.4678 sigma=0.3055 Rmin=2.0748 Rmax=2.8198 3 Mo N Rav=2.1107 sigma=0.1044 Rmin=1.9554 Rmax=2.2318 6 selected bond angles (degree) -------------------- C8-N1-Mo2=125.73 C24-N1-Mo2= 96.33 C24-N1-C8=125.46 N3-Mo2-N1=101.38 N6-Mo2-N1= 75.59 N6-Mo2-N3= 79.43 N11-Mo2-N1=105.88 N11-Mo2-N3=138.33 N11-Mo2-N6= 77.60 C24-Mo2-N1= 31.29 C24-Mo2-N3= 89.34 C24-Mo2-N6=101.53 C24-Mo2-N11=129.09 N25-Mo2-N1= 62.13 N25-Mo2-N3= 88.55 N25-Mo2-N6=132.67 N25-Mo2-N11=132.09 N25-Mo2-C24= 32.12 C35-Mo2-N1=110.92 C35-Mo2-N3=147.02 C35-Mo2-N6=101.82 C35-Mo2-N11= 24.25 C35-Mo2-C24=121.97 C35-Mo2-N25=112.03 C46-Mo2-N1=131.40 C46-Mo2-N3= 37.85 C46-Mo2-N6=108.51 C46-Mo2-N11=122.49 C46-Mo2-C24=106.26 C46-Mo2-N25= 86.40 C46-Mo2-C35=115.11 N47-Mo2-N1=165.63 N47-Mo2-N3= 64.30 N47-Mo2-N6= 99.46 N47-Mo2-N11= 85.83 N47-Mo2-C24=142.34 N47-Mo2-N25=116.10 N47-Mo2-C35= 83.19 N47-Mo2-C46= 36.81 C4-N3-Mo2=110.07 C46-N3-Mo2= 70.06 C46-N3-C4=119.19 C5-C4-N3=108.38 H20-C4-N3=108.71 H20-C4-C5=109.37 H21-C4-N3=110.12 H21-C4-C5=111.65 H21-C4-H20=108.57 N6-C5-C4=109.65 H22-C5-C4=107.73 H22-C5-N6=108.36 H23-C5-C4=110.91 H23-C5-N6=110.97 H23-C5-H22=109.12 C5-N6-Mo2=109.40 C7-N6-Mo2=109.94 C7-N6-C5=110.44 C9-N6-Mo2=106.20 C9-N6-C5=111.55 C9-N6-C7=109.23 C8-C7-N6=111.04 H14-C7-N6=108.14 H14-C7-C8=107.86 H15-C7-N6=110.07 H15-C7-C8=110.87 H15-C7-H14=108.76 C7-C8-N1=104.94 H12-C8-N1=112.00 H12-C8-C7=109.77 H13-C8-N1=109.87 H13-C8-C7=112.00 H13-C8-H12=108.29 C10-C9-N6=109.74 H18-C9-N6=107.76 H18-C9-C10=108.89 H19-C9-N6=110.58 H19-C9-C10=110.78 H19-C9-H18=109.02 N11-C10-C9=106.77 H16-C10-C9=110.93 H16-C10-N11=109.65 H17-C10-C9=112.53 H17-C10-N11=109.81 H17-C10-H16=107.16 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=286.24 N3-Mo2-N1-C24= 69.26 N6-Mo2-N1-C8= 2.06 N6-Mo2-N1-C24=145.09 N11-Mo2-N1-C8= 74.40 N11-Mo2-N1-C24=217.42 C24-Mo2-N1-C8=216.97 N25-Mo2-N1-C8=204.03 N25-Mo2-N1-C24=347.06 C35-Mo2-N1-C8= 99.43 C35-Mo2-N1-C24=242.45 C46-Mo2-N1-C8=259.91 C46-Mo2-N1-C24= 42.94 N47-Mo2-N1-C8=290.67 N47-Mo2-N1-C24= 73.69 C4-N3-Mo2-N1= 98.00 C4-N3-Mo2-N6= 25.20 C4-N3-Mo2-N11=327.75 C4-N3-Mo2-C24=127.06 C4-N3-Mo2-N25=159.18 C4-N3-Mo2-C35=289.74 C4-N3-Mo2-C46=245.17 C4-N3-Mo2-N47=279.22 C46-N3-Mo2-N1=212.83 C46-N3-Mo2-N6=140.03 C46-N3-Mo2-N11= 82.58 C46-N3-Mo2-C24=241.88 C46-N3-Mo2-N25=274.00 C46-N3-Mo2-C35= 44.57 C46-N3-Mo2-N47= 34.04 C5-C4-N3-Mo2=311.35 C5-C4-N3-C46=233.58 H20-C4-N3-Mo2=192.57 H20-C4-N3-C46=114.79 H21-C4-N3-Mo2= 73.75 H21-C4-N3-C46=355.97 N6-C5-C4-N3= 51.50 N6-C5-C4-H20=169.87 N6-C5-C4-H21=290.04 H22-C5-C4-N3=293.77 H22-C5-C4-H20= 52.14 H22-C5-C4-H21=172.32 H23-C5-C4-N3=174.41 H23-C5-C4-H20=292.78 H23-C5-C4-H21= 52.95 C5-N6-Mo2-N1=258.11 C5-N6-Mo2-N3= 2.90 C5-N6-Mo2-N11=147.89 C5-N6-Mo2-C24=275.77 C5-N6-Mo2-N25=284.84 C5-N6-Mo2-C35=149.28 C5-N6-Mo2-C46= 27.46 C5-N6-Mo2-N47= 64.32 C7-N6-Mo2-N1= 19.54 C7-N6-Mo2-N3=124.33 C7-N6-Mo2-N11=269.32 C7-N6-Mo2-C24= 37.20 C7-N6-Mo2-N25= 46.27 C7-N6-Mo2-C35=270.71 C7-N6-Mo2-C46=148.89 C7-N6-Mo2-N47=185.75 C9-N6-Mo2-N1=137.60 C9-N6-Mo2-N3=242.38 C9-N6-Mo2-N11= 27.37 C9-N6-Mo2-C24=155.25 C9-N6-Mo2-N25=164.32 C9-N6-Mo2-C35= 28.76 C9-N6-Mo2-C46=266.95 C9-N6-Mo2-N47=303.80 Mo2-N6-C5-C4=330.96 Mo2-N6-C5-H22= 88.29 Mo2-N6-C5-H23=208.08 C7-N6-C5-C4=209.82 C7-N6-C5-H22=327.16 C7-N6-C5-H23= 86.95 C9-N6-C5-C4= 88.15 C9-N6-C5-H22=205.48 C9-N6-C5-H23=325.28 C8-C7-N6-Mo2=323.02 C8-C7-N6-C5= 83.83 C8-C7-N6-C9=206.86 H14-C7-N6-Mo2= 81.17 H14-C7-N6-C5=201.98 H14-C7-N6-C9=325.02 H15-C7-N6-Mo2=199.86 H15-C7-N6-C5=320.67 H15-C7-N6-C9= 83.71 C7-C8-N1-Mo2=338.27 C7-C8-N1-C24=205.48 H12-C8-N1-Mo2=219.23 H12-C8-N1-C24= 86.45 H13-C8-N1-Mo2= 98.84 H13-C8-N1-C24=326.06 N1-C8-C7-N6= 36.70 N1-C8-C7-H14=278.37 N1-C8-C7-H15=159.39 H12-C8-C7-N6=157.22 H12-C8-C7-H14= 38.90 H12-C8-C7-H15=279.92 H13-C8-C7-N6=277.55 H13-C8-C7-H14=159.22 H13-C8-C7-H15= 40.24 C10-C9-N6-Mo2=316.24 C10-C9-N6-C5=197.13 C10-C9-N6-C7= 74.76 H18-C9-N6-Mo2= 74.67 H18-C9-N6-C5=315.56 H18-C9-N6-C7=193.19 H19-C9-N6-Mo2=193.74 H19-C9-N6-C5= 74.63 H19-C9-N6-C7=312.26 N11-C10-C9-N6= 39.72 N11-C10-C9-H18=281.99 N11-C10-C9-H19=162.10 H16-C10-C9-N6=159.14 H16-C10-C9-H18= 41.41 H16-C10-C9-H19=281.53 H17-C10-C9-N6=279.18 H17-C10-C9-H18=161.45 H17-C10-C9-H19= 41.56 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 227 : : # atomic orbitals 223 : : # shells 119 : : # electrons 227 : : 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 -126.8236705 -0.126824E+03 0.344E-04 0.94 0.0 T 2 -126.8236705 0.106954E-08 0.583E-04 0.94 20.3 T 3 -126.8236705 -0.175088E-08 0.185E-04 0.94 64.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8532433 -23.2179 ... ... ... ... 108 2.0000 -0.4149674 -11.2918 109 2.0000 -0.4106502 -11.1744 110 2.0000 -0.4083643 -11.1122 111 2.0000 -0.4049345 -11.0188 112 2.0000 -0.3983770 -10.8404 113 2.0000 -0.3640227 -9.9056 114 1.0000 -0.3402585 -9.2589 (HOMO) 115 -0.3056147 -8.3162 (LUMO) 116 -0.2972525 -8.0887 117 -0.2904639 -7.9039 118 -0.2810110 -7.6467 119 -0.2674550 -7.2778 ... ... ... 223 1.4431652 39.2705 ------------------------------------------------------------- HL-Gap 0.0346437 Eh 0.9427 eV Fermi-level -0.3375386 Eh -9.1849 eV SCC (total) 0 d, 0 h, 0 min, 0.102 sec SCC setup ... 0 min, 0.007 sec ( 7.051%) Dispersion ... 0 min, 0.001 sec ( 0.829%) classical contributions ... 0 min, 0.000 sec ( 0.129%) integral evaluation ... 0 min, 0.007 sec ( 6.543%) iterations ... 0 min, 0.051 sec ( 50.409%) molecular gradient ... 0 min, 0.035 sec ( 34.157%) printout ... 0 min, 0.001 sec ( 0.831%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -125.219808552005 Eh :: :: total w/o Gsasa/hb -125.178994522919 Eh :: :: gradient norm 0.000644142927 Eh/a0 :: :: HOMO-LUMO gap 0.942703367334 eV :: ::.................................................:: :: SCC energy -126.823670537614 Eh :: :: -> isotropic ES 0.254427732975 Eh :: :: -> anisotropic ES -0.026430039879 Eh :: :: -> anisotropic XC 0.046904083509 Eh :: :: -> dispersion -0.119618362507 Eh :: :: -> Gsolv -0.093865332274 Eh :: :: -> Gelec -0.053051303187 Eh :: :: -> Gsasa -0.045337908959 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.600198867884 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00064 estimated CPU time 17.93 min estimated wall time 1.64 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 12.07 13.44 15.16 19.03 22.83 30.51 eigval : 34.11 35.97 40.54 43.35 54.60 66.47 eigval : 72.69 76.77 86.71 101.45 111.43 119.34 eigval : 121.77 141.92 146.71 155.68 159.78 171.68 eigval : 178.92 186.34 186.82 197.38 202.86 229.51 eigval : 235.29 238.95 257.98 261.85 270.62 273.84 eigval : 276.92 279.03 285.37 287.76 290.66 296.63 eigval : 302.20 305.86 345.53 355.18 360.57 369.96 eigval : 382.57 389.31 390.57 394.75 402.22 413.43 eigval : 426.34 432.48 443.09 460.14 463.82 482.92 eigval : 488.09 519.41 543.78 564.36 572.65 608.32 eigval : 614.87 618.43 622.38 627.23 634.26 634.83 eigval : 635.01 656.30 659.54 671.75 690.06 704.16 eigval : 709.62 711.76 736.01 770.70 778.84 796.36 eigval : 797.80 800.37 813.25 817.76 853.42 866.31 eigval : 873.20 882.80 883.29 887.72 893.42 895.18 eigval : 898.37 903.43 905.54 923.64 925.98 927.77 eigval : 932.15 951.74 962.88 974.31 983.09 985.64 eigval : 1003.40 1032.30 1042.18 1049.01 1058.04 1068.42 eigval : 1090.48 1093.57 1097.03 1103.27 1112.43 1113.83 eigval : 1117.19 1119.47 1124.59 1139.62 1144.93 1145.24 eigval : 1158.97 1167.99 1172.27 1172.72 1176.46 1179.03 eigval : 1180.32 1186.76 1208.21 1215.75 1218.19 1224.14 eigval : 1228.41 1236.30 1248.75 1250.91 1259.03 1262.12 eigval : 1289.18 1294.17 1295.49 1297.77 1313.72 1321.07 eigval : 1323.34 1324.48 1329.42 1338.96 1366.13 1391.51 eigval : 1395.98 1404.13 1408.24 1411.85 1426.94 1437.98 eigval : 1438.75 1439.63 1442.48 1442.94 1450.00 1456.45 eigval : 1471.06 1501.82 1555.83 1563.10 1563.40 1573.40 eigval : 1576.20 1581.31 1581.44 1601.57 1626.33 1644.91 eigval : 2663.42 2853.56 2891.91 2902.32 2918.56 2922.65 eigval : 2924.31 2926.32 2931.60 2946.14 2951.03 2954.24 eigval : 2959.95 2969.25 2989.63 3046.98 3082.12 3086.90 eigval : 3092.01 3094.82 3096.10 3096.36 3101.28 3106.76 eigval : 3109.01 3111.26 3121.93 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8532433 -23.2179 ... ... ... ... 102 2.0000 -0.4254731 -11.5777 103 2.0000 -0.4226929 -11.5021 104 2.0000 -0.4216962 -11.4749 105 2.0000 -0.4199351 -11.4270 106 2.0000 -0.4185302 -11.3888 107 2.0000 -0.4157278 -11.3125 108 2.0000 -0.4149667 -11.2918 109 2.0000 -0.4106499 -11.1744 110 2.0000 -0.4083644 -11.1122 111 2.0000 -0.4049345 -11.0188 112 2.0000 -0.3983767 -10.8404 113 2.0000 -0.3640225 -9.9056 114 1.0000 -0.3402582 -9.2589 (HOMO) 115 -0.3056147 -8.3162 (LUMO) 116 -0.2972524 -8.0886 117 -0.2904637 -7.9039 118 -0.2810105 -7.6467 119 -0.2674550 -7.2778 120 -0.2648622 -7.2073 121 -0.2618763 -7.1260 122 -0.2535743 -6.9001 123 -0.2483921 -6.7591 124 -0.2311873 -6.2909 125 -0.2258398 -6.1454 ... ... ... 223 1.4431653 39.2705 ------------------------------------------------------------- HL-Gap 0.0346436 Eh 0.9427 eV Fermi-level -0.3375384 Eh -9.1849 eV # Z covCN q C6AA α(0) 1 7 N 2.755 -0.180 24.903 7.412 2 42 Mo 7.226 0.418 369.284 39.524 3 7 N 2.671 -0.285 27.353 7.768 4 6 C 3.861 0.010 20.371 6.419 5 6 C 3.807 -0.031 21.127 6.543 6 7 N 3.528 -0.078 22.745 7.083 7 6 C 3.811 -0.038 21.242 6.560 8 6 C 3.783 -0.005 20.683 6.478 9 6 C 3.842 -0.029 21.060 6.528 10 6 C 3.828 -0.007 20.682 6.471 11 7 N 2.686 -0.192 25.162 7.450 12 1 H 0.924 0.101 1.774 2.083 13 1 H 0.923 0.089 1.893 2.152 14 1 H 0.924 0.104 1.747 2.067 15 1 H 0.924 0.115 1.657 2.013 16 1 H 0.924 0.090 1.883 2.146 17 1 H 0.924 0.088 1.902 2.157 18 1 H 0.924 0.100 1.781 2.087 19 1 H 0.924 0.109 1.703 2.041 20 1 H 0.924 0.087 1.907 2.160 21 1 H 0.923 0.061 2.182 2.310 22 1 H 0.924 0.106 1.734 2.059 23 1 H 0.924 0.105 1.744 2.065 24 6 C 3.430 0.124 21.185 7.020 25 7 N 2.727 -0.228 25.974 7.569 26 6 C 2.769 0.287 22.133 7.705 27 8 O 0.859 -0.458 22.882 6.413 28 6 C 2.977 -0.020 28.502 8.757 29 6 C 2.919 -0.021 28.531 8.759 30 6 C 2.922 -0.021 28.540 8.761 31 6 C 2.986 -0.029 28.710 8.789 32 6 C 2.917 0.087 26.072 8.373 33 35 Br 1.074 -0.158 189.416 22.191 34 6 C 3.003 -0.039 28.963 8.828 35 6 C 3.056 0.184 24.017 8.037 36 7 N 1.838 -0.342 29.723 8.079 37 6 C 2.812 0.294 22.028 7.690 38 8 O 0.857 -0.494 23.648 6.520 39 6 C 2.982 -0.017 28.421 8.745 40 6 C 2.922 -0.017 28.440 8.745 41 6 C 2.922 -0.022 28.562 8.764 42 6 C 2.989 -0.027 28.665 8.782 43 6 C 2.918 0.085 26.100 8.378 44 35 Br 1.072 -0.169 189.730 22.209 45 6 C 3.000 -0.034 28.825 8.807 46 6 C 3.711 0.138 18.472 6.142 47 7 N 2.637 -0.306 27.883 7.842 48 6 C 2.798 0.289 22.112 7.703 49 8 O 0.858 -0.512 24.051 6.575 50 6 C 2.979 -0.016 28.404 8.742 51 6 C 2.920 -0.033 28.819 8.803 52 6 C 2.922 -0.026 28.651 8.778 53 6 C 2.994 -0.031 28.759 8.797 54 6 C 2.917 0.077 26.273 8.405 55 35 Br 1.072 -0.170 189.752 22.210 56 6 C 2.999 -0.026 28.649 8.780 57 1 H 0.924 0.062 2.176 2.307 58 1 H 0.926 0.055 2.257 2.349 59 1 H 0.926 0.069 2.092 2.262 60 1 H 0.926 0.075 2.031 2.228 61 1 H 0.925 0.068 2.110 2.271 62 1 H 0.921 0.034 2.530 2.488 63 1 H 0.926 0.055 2.263 2.352 64 1 H 0.926 0.064 2.158 2.297 65 1 H 0.926 0.070 2.087 2.259 66 1 H 0.926 0.073 2.056 2.242 67 1 H 0.924 0.039 2.457 2.451 68 1 H 0.926 0.064 2.154 2.295 69 1 H 0.926 0.078 2.004 2.214 70 1 H 0.926 0.069 2.095 2.264 71 1 H 0.926 0.040 2.447 2.446 Mol. C6AA /au·bohr⁶ : 89649.274962 Mol. C8AA /au·bohr⁸ : 2916869.326054 Mol. α(0) /au : 479.003916 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 3.466 -- 24 C 1.423 8 C 0.989 2 Mo 0.774 25 N 0.127 2 42 Mo 5.844 -- 11 N 0.827 1 N 0.774 3 N 0.744 25 N 0.582 46 C 0.582 6 N 0.556 47 N 0.512 24 C 0.107 3 7 N 3.147 -- 46 C 1.235 4 C 0.985 2 Mo 0.744 4 6 C 3.981 -- 3 N 0.985 5 C 0.984 20 H 0.954 21 H 0.933 5 6 C 3.952 -- 4 C 0.984 23 H 0.957 6 N 0.957 22 H 0.950 6 7 N 3.557 -- 9 C 0.964 7 C 0.957 5 C 0.957 2 Mo 0.556 7 6 C 3.952 -- 8 C 0.988 15 H 0.957 6 N 0.957 14 H 0.948 8 6 C 3.964 -- 1 N 0.989 7 C 0.988 12 H 0.947 13 H 0.946 9 6 C 3.955 -- 10 C 0.993 6 N 0.964 19 H 0.957 18 H 0.940 10 6 C 3.967 -- 9 C 0.993 11 N 0.974 16 H 0.952 17 H 0.944 11 7 N 3.472 -- 35 C 1.390 10 C 0.974 2 Mo 0.827 36 N 0.110 12 1 H 0.987 -- 8 C 0.947 13 1 H 0.990 -- 8 C 0.946 14 1 H 0.989 -- 7 C 0.948 15 1 H 0.986 -- 7 C 0.957 16 1 H 0.991 -- 10 C 0.952 17 1 H 0.991 -- 10 C 0.944 18 1 H 0.989 -- 9 C 0.940 19 1 H 0.986 -- 9 C 0.957 20 1 H 0.991 -- 4 C 0.954 21 1 H 0.994 -- 4 C 0.933 22 1 H 0.988 -- 5 C 0.950 23 1 H 0.988 -- 5 C 0.957 24 6 C 3.834 -- 1 N 1.423 25 N 1.294 57 H 0.921 2 Mo 0.107 25 7 N 3.408 -- 24 C 1.294 26 C 1.158 2 Mo 0.582 1 N 0.127 27 O 0.117 26 6 C 3.899 -- 27 O 1.640 25 N 1.158 28 C 0.977 27 8 O 1.943 -- 26 C 1.640 25 N 0.117 28 6 C 3.984 -- 29 C 1.392 34 C 1.385 26 C 0.977 31 C 0.102 29 6 C 3.977 -- 30 C 1.443 28 C 1.392 58 H 0.968 30 6 C 3.987 -- 29 C 1.443 31 C 1.434 59 H 0.965 34 C 0.107 31 6 C 3.979 -- 30 C 1.434 32 C 1.405 60 H 0.966 28 C 0.102 32 6 C 3.941 -- 34 C 1.424 31 C 1.405 33 Br 0.979 33 35 Br 1.106 -- 32 C 0.979 34 6 C 3.982 -- 32 C 1.424 28 C 1.385 61 H 0.946 30 C 0.107 35 6 C 3.967 -- 36 N 1.497 11 N 1.390 62 H 0.855 36 7 N 3.042 -- 35 C 1.497 37 C 1.163 38 O 0.113 11 N 0.110 37 6 C 3.925 -- 38 O 1.654 36 N 1.163 39 C 1.009 38 8 O 1.959 -- 37 C 1.654 36 N 0.113 39 6 C 3.986 -- 40 C 1.389 45 C 1.380 37 C 1.009 42 C 0.101 40 6 C 3.983 -- 41 C 1.446 39 C 1.389 63 H 0.966 41 6 C 3.989 -- 40 C 1.446 42 C 1.434 64 H 0.966 45 C 0.106 42 6 C 3.983 -- 41 C 1.434 43 C 1.403 65 H 0.966 39 C 0.101 43 6 C 3.939 -- 45 C 1.433 42 C 1.403 44 Br 0.972 44 35 Br 1.098 -- 43 C 0.972 45 6 C 3.986 -- 43 C 1.433 39 C 1.380 66 H 0.961 41 C 0.106 46 6 C 3.969 -- 3 N 1.235 47 N 1.169 67 H 0.895 2 Mo 0.582 47 7 N 3.252 -- 48 C 1.221 46 C 1.169 2 Mo 0.512 49 O 0.151 48 6 C 3.945 -- 49 O 1.601 47 N 1.221 50 C 0.977 49 8 O 1.936 -- 48 C 1.601 47 N 0.151 50 6 C 3.986 -- 56 C 1.388 51 C 1.388 48 C 0.977 53 C 0.104 51 6 C 3.988 -- 52 C 1.444 50 C 1.388 68 H 0.955 52 6 C 3.987 -- 51 C 1.444 53 C 1.434 69 H 0.964 56 C 0.106 53 6 C 3.982 -- 52 C 1.434 54 C 1.403 70 H 0.966 50 C 0.104 54 6 C 3.937 -- 56 C 1.428 53 C 1.403 55 Br 0.974 55 35 Br 1.104 -- 54 C 0.974 56 6 C 3.990 -- 54 C 1.428 50 C 1.388 71 H 0.967 52 C 0.106 57 1 H 0.994 -- 24 C 0.921 58 1 H 0.996 -- 29 C 0.968 59 1 H 0.994 -- 30 C 0.965 60 1 H 0.994 -- 31 C 0.966 61 1 H 0.995 -- 34 C 0.946 62 1 H 0.998 -- 35 C 0.855 63 1 H 0.996 -- 40 C 0.966 64 1 H 0.995 -- 41 C 0.966 65 1 H 0.995 -- 42 C 0.966 66 1 H 0.995 -- 45 C 0.961 67 1 H 0.997 -- 46 C 0.895 68 1 H 0.995 -- 51 C 0.955 69 1 H 0.993 -- 52 C 0.964 70 1 H 0.995 -- 53 C 0.966 71 1 H 0.998 -- 56 C 0.967 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.478 0.757 3.756 full: 7.754 -0.197 2.284 20.552 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -216.288 40.354 44.458 84.975 61.138 171.830 q+dip: -187.645 61.670 39.022 89.578 32.946 148.622 full: -185.559 65.347 34.246 85.480 29.269 151.313 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 869.2519864 center of mass at/Å : -5.8525291 3.1623823 5.8868230 moments of inertia/u·Å² : 0.4488582E+04 0.2072862E+05 0.2247837E+05 rotational constants/cm⁻¹ : 0.3755670E-02 0.8132538E-03 0.7499491E-03 * 75 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9994470 2 42 Mo 3 7 N 2.1001416 3 7 N 4 6 C 1.4560627 4 6 C 5 6 C 1.5294289 2 42 Mo 6 7 N 2.2197740 (max) 5 6 C 6 7 N 1.4768910 6 7 N 7 6 C 1.4840427 1 7 N 8 6 C 1.4389199 7 6 C 8 6 C 1.5363765 6 7 N 9 6 C 1.4742742 9 6 C 10 6 C 1.5320624 2 42 Mo 11 7 N 1.9553887 10 6 C 11 7 N 1.4520263 8 6 C 12 1 H 1.0963017 8 6 C 13 1 H 1.0989211 7 6 C 14 1 H 1.0917278 7 6 C 15 1 H 1.0943419 10 6 C 16 1 H 1.0954548 10 6 C 17 1 H 1.0974042 9 6 C 18 1 H 1.0940637 9 6 C 19 1 H 1.0967322 4 6 C 20 1 H 1.0956160 4 6 C 21 1 H 1.1020990 5 6 C 22 1 H 1.0936473 5 6 C 23 1 H 1.0941355 1 7 N 24 6 C 1.3108642 2 42 Mo 25 7 N 2.1575093 24 6 C 25 7 N 1.3344242 25 7 N 26 6 C 1.3625908 26 6 C 27 8 O 1.2262682 28 6 C 29 6 C 1.3920148 29 6 C 30 6 C 1.3844835 30 6 C 31 6 C 1.3857713 31 6 C 32 6 C 1.3852748 32 6 C 33 35 Br 1.9039185 28 6 C 34 6 C 1.3931555 32 6 C 34 6 C 1.3816505 11 7 N 35 6 C 1.3115973 35 6 C 36 7 N 1.2963544 36 7 N 37 6 C 1.3715352 37 6 C 38 8 O 1.2272199 39 6 C 40 6 C 1.3928167 40 6 C 41 6 C 1.3831115 41 6 C 42 6 C 1.3854920 42 6 C 43 6 C 1.3853618 43 6 C 44 35 Br 1.9076324 39 6 C 45 6 C 1.3918527 43 6 C 45 6 C 1.3796863 2 42 Mo 46 6 C 2.0748427 3 7 N 46 6 C 1.3543310 46 6 C 47 7 N 1.3679797 47 7 N 48 6 C 1.3543576 48 6 C 49 8 O 1.2324627 50 6 C 51 6 C 1.3910673 51 6 C 52 6 C 1.3839387 52 6 C 53 6 C 1.3842912 53 6 C 54 6 C 1.3850626 54 6 C 55 35 Br 1.9040347 50 6 C 56 6 C 1.3912647 54 6 C 56 6 C 1.3803126 24 6 C 57 1 H 1.0917433 29 6 C 58 1 H 1.0793837 30 6 C 59 1 H 1.0788840 31 6 C 60 1 H 1.0790271 34 6 C 61 1 H 1.0833374 35 6 C 62 1 H 1.1136614 40 6 C 63 1 H 1.0798545 41 6 C 64 1 H 1.0788141 42 6 C 65 1 H 1.0792575 45 6 C 66 1 H 1.0775207 (min) 46 6 C 67 1 H 1.0919249 51 6 C 68 1 H 1.0794755 52 6 C 69 1 H 1.0793140 53 6 C 70 1 H 1.0784287 56 6 C 71 1 H 1.0811473 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0889711 1.1136614 1.0775207 6 C 6 C 21 1.4073560 1.5363765 1.3796863 6 C 7 N 15 1.3897501 1.4840427 1.2963544 6 C 8 O 3 1.2286503 1.2324627 1.2262682 6 C 35 Br 3 1.9051952 1.9076324 1.9039185 6 C 42 Mo 1 2.0748427 2.0748427 2.0748427 7 N 42 Mo 5 2.0864521 2.2197740 1.9553887 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 12.07 13.44 15.16 19.03 22.83 30.51 eigval : 34.11 35.97 40.54 43.35 54.60 66.47 eigval : 72.69 76.77 86.71 101.45 111.43 119.34 eigval : 121.77 141.92 146.71 155.68 159.78 171.68 eigval : 178.92 186.34 186.82 197.38 202.86 229.51 eigval : 235.29 238.95 257.98 261.85 270.62 273.84 eigval : 276.92 279.03 285.37 287.76 290.66 296.63 eigval : 302.20 305.86 345.53 355.18 360.57 369.96 eigval : 382.57 389.31 390.57 394.75 402.22 413.43 eigval : 426.34 432.48 443.09 460.14 463.82 482.92 eigval : 488.09 519.41 543.78 564.36 572.65 608.32 eigval : 614.87 618.43 622.38 627.23 634.26 634.83 eigval : 635.01 656.30 659.54 671.75 690.06 704.16 eigval : 709.62 711.76 736.01 770.70 778.84 796.36 eigval : 797.80 800.37 813.25 817.76 853.42 866.31 eigval : 873.20 882.80 883.29 887.72 893.42 895.18 eigval : 898.37 903.43 905.54 923.64 925.98 927.77 eigval : 932.15 951.74 962.88 974.31 983.09 985.64 eigval : 1003.40 1032.30 1042.18 1049.01 1058.04 1068.42 eigval : 1090.48 1093.57 1097.03 1103.27 1112.43 1113.83 eigval : 1117.19 1119.47 1124.59 1139.62 1144.93 1145.24 eigval : 1158.97 1167.99 1172.27 1172.72 1176.46 1179.03 eigval : 1180.32 1186.76 1208.21 1215.75 1218.19 1224.14 eigval : 1228.41 1236.30 1248.75 1250.91 1259.03 1262.12 eigval : 1289.18 1294.17 1295.49 1297.77 1313.72 1321.07 eigval : 1323.34 1324.48 1329.42 1338.96 1366.13 1391.51 eigval : 1395.98 1404.13 1408.24 1411.85 1426.94 1437.98 eigval : 1438.75 1439.63 1442.48 1442.94 1450.00 1456.45 eigval : 1471.06 1501.82 1555.83 1563.10 1563.40 1573.40 eigval : 1576.20 1581.31 1581.44 1601.57 1626.33 1644.91 eigval : 2663.42 2853.56 2891.91 2902.32 2918.56 2922.65 eigval : 2924.31 2926.32 2931.60 2946.14 2951.03 2954.24 eigval : 2959.95 2969.25 2989.63 3046.98 3082.12 3086.90 eigval : 3092.01 3094.82 3096.10 3096.36 3101.28 3106.76 eigval : 3109.01 3111.26 3121.93 reduced masses (amu) 1: 49.21 2: 39.62 3: 40.87 4: 39.80 5: 46.71 6: 36.97 7: 51.35 8: 53.04 9: 55.82 10: 45.46 11: 42.66 12: 32.54 13: 24.48 14: 47.87 15: 28.83 16: 26.30 17: 18.68 18: 19.90 19: 17.93 20: 19.48 21: 28.69 22: 34.96 23: 17.12 24: 16.68 25: 25.00 26: 15.78 27: 19.61 28: 17.83 29: 15.80 30: 14.28 31: 13.35 32: 14.05 33: 23.82 34: 22.59 35: 28.92 36: 17.92 37: 17.55 38: 25.88 39: 14.37 40: 21.10 41: 24.27 42: 21.71 43: 20.17 44: 33.09 45: 35.93 46: 22.42 47: 24.02 48: 27.13 49: 18.15 50: 15.92 51: 16.12 52: 13.15 53: 13.79 54: 16.83 55: 15.80 56: 9.61 57: 17.92 58: 10.43 59: 13.11 60: 16.77 61: 10.73 62: 10.38 63: 12.96 64: 11.48 65: 15.72 66: 11.45 67: 14.44 68: 11.66 69: 11.72 70: 10.58 71: 11.25 72: 11.24 73: 11.88 74: 12.06 75: 12.33 76: 11.25 77: 10.69 78: 11.50 79: 11.98 80: 12.88 81: 13.68 82: 12.53 83: 12.47 84: 10.16 85: 9.86 86: 10.67 87: 12.01 88: 5.29 89: 6.23 90: 4.60 91: 5.12 92: 5.09 93: 11.63 94: 5.41 95: 5.36 96: 6.33 97: 8.49 98: 8.68 99: 5.57 100: 4.20 101: 3.32 102: 4.00 103: 8.22 104: 3.91 105: 3.94 106: 3.61 107: 8.51 108: 3.62 109: 3.55 110: 8.69 111: 8.78 112: 11.06 113: 11.13 114: 10.84 115: 7.86 116: 7.64 117: 8.05 118: 7.88 119: 9.38 120: 9.15 121: 6.11 122: 8.87 123: 6.73 124: 7.23 125: 6.86 126: 4.92 127: 6.84 128: 5.40 129: 5.81 130: 8.81 131: 9.69 132: 9.87 133: 4.06 134: 4.21 135: 4.28 136: 2.77 137: 2.20 138: 1.65 139: 4.79 140: 4.90 141: 6.48 142: 7.18 143: 7.67 144: 6.97 145: 6.38 146: 6.02 147: 3.43 148: 6.54 149: 3.37 150: 4.32 151: 4.33 152: 4.28 153: 3.93 154: 12.52 155: 11.99 156: 12.00 157: 4.14 158: 11.98 159: 3.64 160: 3.31 161: 11.25 162: 12.72 163: 12.94 164: 9.37 165: 9.53 166: 9.43 167: 1.99 168: 9.12 169: 8.57 170: 2.96 171: 7.10 172: 3.78 173: 1.92 174: 1.96 175: 1.92 176: 12.30 177: 11.57 178: 11.69 179: 11.68 180: 11.88 181: 12.16 182: 11.94 183: 11.71 184: 13.34 185: 13.33 186: 13.10 187: 1.67 188: 1.75 189: 1.83 190: 1.85 191: 1.76 192: 1.76 193: 1.74 194: 1.63 195: 1.68 196: 1.60 197: 1.75 198: 1.76 199: 1.74 200: 1.75 201: 1.74 202: 1.85 203: 1.83 204: 1.78 205: 1.78 206: 1.78 207: 1.86 208: 1.84 209: 1.84 210: 1.91 211: 1.91 212: 1.88 213: 1.84 IR intensities (km·mol⁻¹) 1: 0.59 2: 0.31 3: 0.21 4: 1.04 5: 0.42 6: 2.05 7: 0.07 8: 0.11 9: 1.14 10: 0.41 11: 0.07 12: 4.60 13: 1.05 14: 1.79 15: 4.89 16: 6.11 17: 1.09 18: 0.21 19: 3.17 20: 3.29 21: 4.30 22: 4.92 23: 0.85 24: 2.99 25: 3.44 26: 1.82 27: 3.25 28: 0.62 29: 2.36 30: 2.52 31: 1.52 32: 4.33 33: 3.34 34: 3.11 35: 11.12 36: 12.11 37: 6.46 38: 12.30 39: 23.94 40: 1.89 41: 28.45 42: 18.39 43: 5.50 44: 2.20 45: 0.96 46: 6.54 47: 2.89 48: 9.41 49: 1.84 50: 10.73 51: 6.12 52: 6.17 53: 0.71 54: 21.88 55: 18.56 56: 0.69 57: 8.48 58: 0.74 59: 2.21 60: 36.49 61: 8.15 62: 17.62 63: 36.38 64: 4.03 65: 4.53 66: 10.99 67: 9.57 68: 6.84 69: 13.74 70: 1.51 71: 3.09 72: 4.50 73: 15.68 74: 8.94 75: 2.79 76: 25.72 77: 1.43 78: 6.14 79: 7.05 80: 25.50 81: 14.78 82: 23.05 83: 54.44 84: 22.26 85: 46.60 86: 35.79 87: 71.97 88: 3.13 89: 41.40 90: 18.26 91: 10.06 92: 26.51 93: 3.92 94: 76.23 95: 8.78 96: 1.37 97: 4.90 98: 25.60 99: 7.70 100: 14.07 101: 2.22 102: 2.30 103:117.84 104: 0.58 105: 0.18 106: 0.92 107: 22.14 108: 0.05 109: 0.87 110: 44.76 111: 8.90 112: 12.78 113: 17.80 114: 27.09 115: 10.40 116: 10.76 117: 28.05 118: 9.09 119: 25.84 120: 98.00 121: 9.85 122: 35.68 123: 15.39 124: 11.74 125: 33.83 126: 30.71 127: 8.00 128: 7.24 129: 5.01 130: 25.81 131: 20.53 132: 16.57 133: 9.41 134: 9.21 135: 6.76 136: 8.99 137: 40.53 138: 5.99 139: 5.30 140: 12.98 141: 12.39 142: 18.03 143:645.64 144: 83.83 145:149.36 146:192.19 147: 3.94 148:142.04 149: 3.52 150: 79.80 151: 24.51 152: 38.95 153: 28.71 154:644.17 155: 5.70 156: 11.46 157: 2.46 158: 26.91 159: 2.10 160: 2.24 161:122.79 162:733.77 163:183.39 164: 15.92 165: 23.22 166: 21.22 167: 31.77 168: 82.54 169: 13.06 170: 3.90 171: 2.91 172: 5.83 173: 16.07 174: 15.63 175: 22.67 176:215.50 177: 45.38 178: 29.33 179: 81.39 180:526.96 181:757.53 182:304.16 183: 95.10 184:291.62 185:****** 186:306.16 187:168.70 188: 17.85 189: 12.08 190: 3.03 191: 24.60 192: 33.25 193: 12.25 194: 8.19 195: 23.37 196: 5.07 197: 9.52 198: 4.21 199: 4.01 200: 4.50 201: 1.55 202: 4.86 203: 20.93 204: 6.02 205: 0.89 206: 2.07 207: 9.94 208: 27.07 209: 23.98 210: 26.99 211: 16.21 212: 13.45 213: 6.74 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 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 207 : : # 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 12.07 -2.27711 ( 0.34%) -1.47760 ( 99.66%) -1.48031 2 13.44 -2.21327 ( 0.52%) -1.44568 ( 99.48%) -1.44966 3 15.16 -2.14209 ( 0.84%) -1.41007 ( 99.16%) -1.41621 4 19.03 -2.00744 ( 2.05%) -1.34271 ( 97.95%) -1.35637 5 22.83 -1.89968 ( 4.16%) -1.28879 ( 95.84%) -1.31423 6 30.51 -1.72805 ( 12.18%) -1.20287 ( 87.82%) -1.26682 7 34.11 -1.66211 ( 17.80%) -1.16983 ( 82.20%) -1.25748 8 35.97 -1.63072 ( 21.13%) -1.15410 ( 78.87%) -1.25480 9 40.54 -1.56010 ( 30.17%) -1.11869 ( 69.83%) -1.25187 10 43.35 -1.52052 ( 36.10%) -1.09883 ( 63.90%) -1.25106 11 54.60 -1.38442 ( 58.71%) -1.03046 ( 41.29%) -1.23828 12 66.47 -1.26869 ( 75.75%) -0.97219 ( 24.25%) -1.19679 13 72.69 -1.21618 ( 81.71%) -0.94569 ( 18.29%) -1.16671 14 76.77 -1.18423 ( 84.75%) -0.92954 ( 15.25%) -1.14538 15 86.71 -1.11295 ( 90.05%) -0.89344 ( 9.95%) -1.09110 16 101.45 -1.02153 ( 94.43%) -0.84694 ( 5.57%) -1.01181 17 111.43 -0.96716 ( 96.10%) -0.81915 ( 3.90%) -0.96139 18 119.34 -0.92754 ( 97.01%) -0.79882 ( 2.99%) -0.92369 19 121.77 -0.91596 ( 97.24%) -0.79287 ( 2.76%) -0.91256 20 141.92 -0.82822 ( 98.48%) -0.74750 ( 1.52%) -0.82699 21 146.71 -0.80932 ( 98.67%) -0.73767 ( 1.33%) -0.80837 22 155.68 -0.77569 ( 98.95%) -0.72009 ( 1.05%) -0.77510 23 159.78 -0.76101 ( 99.05%) -0.71239 ( 0.95%) -0.76055 24 171.68 -0.72064 ( 99.29%) -0.69111 ( 0.71%) -0.72043 25 178.92 -0.69757 ( 99.39%) -0.67887 ( 0.61%) -0.69745 26 186.34 -0.67500 ( 99.48%) -0.66683 ( 0.52%) -0.67495 27 186.82 -0.67355 ( 99.49%) -0.66606 ( 0.51%) -0.67351 28 197.38 -0.64323 ( 99.59%) -0.64978 ( 0.41%) -0.64326 29 202.86 -0.62819 ( 99.63%) -0.64166 ( 0.37%) -0.62824 30 229.51 -0.56134 ( 99.78%) -0.60509 ( 0.22%) -0.56144 31 235.29 -0.54806 ( 99.80%) -0.59773 ( 0.20%) -0.54816 32 238.95 -0.53985 ( 99.81%) -0.59316 ( 0.19%) -0.53995 33 257.98 -0.49953 ( 99.86%) -0.57046 ( 0.14%) -0.49963 34 261.85 -0.49178 ( 99.87%) -0.56605 ( 0.13%) -0.49188 35 270.62 -0.47473 ( 99.88%) -0.55629 ( 0.12%) -0.47483 36 273.84 -0.46864 ( 99.89%) -0.55278 ( 0.11%) -0.46873 37 276.92 -0.46291 ( 99.89%) -0.54947 ( 0.11%) -0.46301 38 279.03 -0.45903 ( 99.90%) -0.54722 ( 0.10%) -0.45912 39 285.37 -0.44761 ( 99.91%) -0.54057 ( 0.09%) -0.44770 40 287.76 -0.44338 ( 99.91%) -0.53809 ( 0.09%) -0.44346 41 290.66 -0.43832 ( 99.91%) -0.53513 ( 0.09%) -0.43840 42 296.63 -0.42810 ( 99.92%) -0.52910 ( 0.08%) -0.42818 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.143E+21 24537.787 142.298 155.433 ROT 0.110E+09 888.752 2.981 39.786 INT 0.158E+29 25426.540 145.279 195.219 TR 0.248E+29 1481.254 4.968 46.143 TOT 26907.7937 150.2472 241.3616 1009.8570 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.428803E-01 0.554676E+00 0.114679E+00 0.439997E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -124.779811673841 Eh :: ::.................................................:: :: total energy -125.219808549783 Eh :: :: zero point energy 0.511795273104 Eh :: :: G(RRHO) w/o ZPVE -0.071798397163 Eh :: :: G(RRHO) contrib. 0.439996875942 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -125.219808549783 Eh | | TOTAL ENTHALPY -124.665132977952 Eh | | TOTAL FREE ENERGY -124.779811673841 Eh | | GRADIENT NORM 0.000644282183 Eh/α | | HOMO-LUMO GAP 0.942699148727 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:10.666 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 15.357 sec * cpu-time: 0 d, 0 h, 2 min, 22.379 sec * ratio c/w: 9.272 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.412 sec * cpu-time: 0 d, 0 h, 0 min, 3.592 sec * ratio c/w: 8.723 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.098 sec * cpu-time: 0 d, 0 h, 0 min, 45.867 sec * ratio c/w: 8.997 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 9.685 sec * cpu-time: 0 d, 0 h, 1 min, 31.829 sec * ratio c/w: 9.481 speedup