----------------------------------------------------------- | ===================== | | 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 12:33:59.268 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node320 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 234 : : # atomic orbitals 230 : : # shells 124 : : # electrons 235 : : 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 -129.9412558 -0.129941E+03 0.733E+00 1.20 0.0 T 2 -128.5079887 0.143327E+01 0.932E+00 0.26 1.0 T 3 -131.1236380 -0.261565E+01 0.315E+00 0.95 1.0 T 4 -131.1475735 -0.239356E-01 0.284E+00 1.01 1.0 T 5 -131.1667053 -0.191318E-01 0.141E+00 0.80 1.0 T 6 -131.1913883 -0.246829E-01 0.800E-01 0.92 1.0 T 7 -131.1889971 0.239114E-02 0.456E-01 0.99 1.0 T 8 -131.1945707 -0.557358E-02 0.220E-01 0.90 1.0 T 9 -131.1947504 -0.179693E-03 0.205E-01 0.89 1.0 T 10 -131.1949246 -0.174190E-03 0.142E-01 0.88 1.0 T 11 -131.1951396 -0.214992E-03 0.935E-02 0.89 1.0 T 12 -131.1951404 -0.770617E-06 0.917E-02 0.90 1.0 T 13 -131.1952326 -0.922750E-04 0.403E-02 0.89 1.0 T 14 -131.1952498 -0.171484E-04 0.157E-02 0.90 1.0 T 15 -131.1952532 -0.345478E-05 0.702E-03 0.90 1.6 T 16 -131.1952532 0.267221E-08 0.711E-03 0.90 1.6 T 17 -131.1952538 -0.514037E-06 0.292E-03 0.90 4.0 T 18 -131.1952538 -0.891776E-07 0.142E-03 0.90 8.2 T 19 -131.1952539 -0.233114E-07 0.964E-04 0.90 12.0 T 20 -131.1952539 -0.628290E-08 0.484E-04 0.90 23.9 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8536724 -23.2296 ... ... ... ... 112 2.0000 -0.4137972 -11.2600 113 2.0000 -0.4105339 -11.1712 114 2.0000 -0.4089342 -11.1277 115 2.0000 -0.4069079 -11.0725 116 2.0000 -0.4001738 -10.8893 117 1.9999 -0.3673638 -9.9965 118 1.0001 -0.3494647 -9.5094 (HOMO) 119 -0.3165463 -8.6137 (LUMO) 120 -0.2999880 -8.1631 121 -0.2978772 -8.1057 122 -0.2892801 -7.8717 123 -0.2686520 -7.3104 ... ... ... 230 1.9097430 51.9668 ------------------------------------------------------------- HL-Gap 0.0329183 Eh 0.8958 eV Fermi-level -0.3457099 Eh -9.4072 eV SCC (total) 0 d, 0 h, 0 min, 0.273 sec SCC setup ... 0 min, 0.003 sec ( 0.944%) Dispersion ... 0 min, 0.002 sec ( 0.759%) classical contributions ... 0 min, 0.000 sec ( 0.072%) integral evaluation ... 0 min, 0.011 sec ( 4.101%) iterations ... 0 min, 0.222 sec ( 81.532%) molecular gradient ... 0 min, 0.033 sec ( 12.053%) printout ... 0 min, 0.001 sec ( 0.517%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -129.658219134677 Eh :: :: total w/o Gsasa/hb -129.616813409621 Eh :: :: gradient norm 0.088125151578 Eh/a0 :: :: HOMO-LUMO gap 0.895753582334 eV :: ::.................................................:: :: SCC energy -131.195253870837 Eh :: :: -> isotropic ES 0.253329409817 Eh :: :: -> anisotropic ES -0.021289565303 Eh :: :: -> anisotropic XC 0.055212343299 Eh :: :: -> dispersion -0.121550286930 Eh :: :: -> Gsolv -0.082728033461 Eh :: :: -> Gelec -0.041322308405 Eh :: :: -> Gsasa -0.045929604927 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.532663457172 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 225 : : ANC micro-cycles 20 : : degrees of freedom 219 : :.................................................: : 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 9.9318568803568215E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010034 0.010168 0.010320 0.010349 0.010633 0.010685 0.010829 0.010935 0.011262 0.011311 0.011674 Highest eigenvalues 1.941168 2.021570 2.073288 2.166296 2.216181 2.239415 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -131.1952539 -0.131195E+03 0.183E-04 0.90 0.0 T 2 -131.1952539 -0.272138E-09 0.148E-04 0.90 78.2 T 3 -131.1952539 -0.247383E-09 0.124E-04 0.90 93.0 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.045 sec * total energy : -129.6582191 Eh change -0.4098524E-08 Eh gradient norm : 0.0881224 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3942246 α lambda -0.1852569E-01 maximum displ.: 0.1227002 α in ANC's #14, #54, #51, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -131.2833239 -0.131283E+03 0.397E-01 0.93 0.0 T 2 -131.2827264 0.597536E-03 0.658E-01 0.96 1.0 T 3 -131.2840630 -0.133663E-02 0.120E-01 0.94 1.0 T 4 -131.2839974 0.656160E-04 0.129E-01 0.93 1.0 T 5 -131.2840887 -0.913550E-04 0.345E-02 0.94 1.0 T 6 -131.2841077 -0.190095E-04 0.186E-02 0.94 1.0 T 7 -131.2841089 -0.115647E-05 0.121E-02 0.94 1.0 T 8 -131.2841093 -0.417268E-06 0.711E-03 0.94 1.6 T 9 -131.2841095 -0.160373E-06 0.618E-03 0.94 1.9 T 10 -131.2841100 -0.529376E-06 0.439E-03 0.94 2.6 T 11 -131.2841102 -0.151821E-06 0.250E-03 0.94 4.6 T 12 -131.2841102 -0.378030E-07 0.195E-03 0.94 5.9 T 13 -131.2841103 -0.723558E-07 0.784E-04 0.94 14.7 T 14 -131.2841103 -0.379256E-08 0.395E-04 0.94 29.2 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.046 sec * total energy : -129.6708028 Eh change -0.1258371E-01 Eh gradient norm : 0.0347584 Eh/α predicted -0.1070247E-01 ( -14.95%) displ. norm : 0.4573802 α lambda -0.6874647E-02 maximum displ.: 0.2157332 α in ANC's #14, #26, #54, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -131.3316928 -0.131332E+03 0.226E-01 0.92 0.0 T 2 -131.3314170 0.275833E-03 0.353E-01 0.96 1.0 T 3 -131.3321959 -0.778896E-03 0.758E-02 0.94 1.0 T 4 -131.3321688 0.270357E-04 0.655E-02 0.92 1.0 T 5 -131.3322091 -0.402938E-04 0.191E-02 0.93 1.0 T 6 -131.3322150 -0.590492E-05 0.866E-03 0.93 1.3 T 7 -131.3322157 -0.673267E-06 0.683E-03 0.93 1.7 T 8 -131.3322159 -0.166908E-06 0.412E-03 0.93 2.8 T 9 -131.3322158 0.105581E-06 0.404E-03 0.93 2.9 T 10 -131.3322161 -0.269766E-06 0.225E-03 0.93 5.1 T 11 -131.3322161 -0.662687E-07 0.109E-03 0.93 10.6 T 12 -131.3322161 -0.169236E-07 0.576E-04 0.93 20.1 T 13 -131.3322161 -0.330277E-08 0.429E-04 0.93 26.9 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.035 sec * total energy : -129.6752314 Eh change -0.4428601E-02 Eh gradient norm : 0.0138129 Eh/α predicted -0.4156402E-02 ( -6.15%) displ. norm : 0.4683948 α lambda -0.2945809E-02 maximum displ.: 0.2885687 α in ANC's #14, #15, #35, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -131.3391300 -0.131339E+03 0.206E-01 0.91 0.0 T 2 -131.3389200 0.210071E-03 0.321E-01 0.94 1.0 T 3 -131.3394188 -0.498870E-03 0.651E-02 0.92 1.0 T 4 -131.3393723 0.465120E-04 0.614E-02 0.91 1.0 T 5 -131.3394258 -0.534801E-04 0.158E-02 0.92 1.0 T 6 -131.3394284 -0.256820E-05 0.103E-02 0.92 1.1 T 7 -131.3394299 -0.154253E-05 0.414E-03 0.92 2.8 T 8 -131.3394300 -0.100572E-06 0.267E-03 0.92 4.3 T 9 -131.3394300 -0.142500E-07 0.264E-03 0.92 4.4 T 10 -131.3394301 -0.425727E-07 0.134E-03 0.92 8.6 T 11 -131.3394301 -0.878671E-08 0.800E-04 0.92 14.4 T 12 -131.3394301 -0.250901E-08 0.696E-04 0.92 16.6 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.037 sec * total energy : -129.6775044 Eh change -0.2272960E-02 Eh gradient norm : 0.0150662 Eh/α predicted -0.1796049E-02 ( -20.98%) displ. norm : 0.5781409 α lambda -0.2617158E-02 maximum displ.: 0.3768089 α in ANC's #14, #6, #15, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -131.3343491 -0.131334E+03 0.227E-01 0.89 0.0 T 2 -131.3340212 0.327888E-03 0.354E-01 0.92 1.0 T 3 -131.3346894 -0.668172E-03 0.743E-02 0.90 1.0 T 4 -131.3346260 0.633744E-04 0.678E-02 0.89 1.0 T 5 -131.3346983 -0.723350E-04 0.173E-02 0.90 1.0 T 6 -131.3347010 -0.268501E-05 0.131E-02 0.90 1.0 T 7 -131.3347014 -0.426646E-06 0.474E-03 0.90 2.4 T 8 -131.3347017 -0.256493E-06 0.357E-03 0.90 3.2 T 9 -131.3347017 -0.517629E-07 0.283E-03 0.90 4.1 T 10 -131.3347018 -0.629128E-07 0.146E-03 0.90 7.9 T 11 -131.3347018 -0.796348E-08 0.101E-03 0.90 11.4 T 12 -131.3347018 -0.711972E-08 0.791E-04 0.90 14.6 T 13 -131.3347018 -0.841260E-08 0.262E-04 0.90 44.1 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.042 sec * total energy : -129.6794302 Eh change -0.1925778E-02 Eh gradient norm : 0.0115999 Eh/α predicted -0.1745969E-02 ( -9.34%) displ. norm : 0.4939916 α lambda -0.1508855E-02 maximum displ.: 0.3162565 α in ANC's #14, #6, #9, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -131.3309142 -0.131331E+03 0.129E-01 0.89 0.0 T 2 -131.3308543 0.598878E-04 0.162E-01 0.90 1.0 T 3 -131.3310070 -0.152715E-03 0.593E-02 0.89 1.0 T 4 -131.3309854 0.216642E-04 0.455E-02 0.88 1.0 T 5 -131.3310101 -0.247564E-04 0.114E-02 0.89 1.0 T 6 -131.3310126 -0.249424E-05 0.761E-03 0.89 1.5 T 7 -131.3310127 -0.113834E-06 0.384E-03 0.89 3.0 T 8 -131.3310129 -0.180058E-06 0.250E-03 0.89 4.6 T 9 -131.3310129 -0.265603E-07 0.241E-03 0.89 4.8 T 10 -131.3310130 -0.342190E-07 0.119E-03 0.89 9.7 T 11 -131.3310130 -0.928014E-08 0.736E-04 0.89 15.7 T 12 -131.3310130 0.269068E-09 0.592E-04 0.89 19.5 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.038 sec * total energy : -129.6805609 Eh change -0.1130754E-02 Eh gradient norm : 0.0092217 Eh/α predicted -0.9385292E-03 ( -17.00%) displ. norm : 0.4671682 α lambda -0.1079958E-02 maximum displ.: 0.2971165 α in ANC's #14, #6, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -131.3318169 -0.131332E+03 0.136E-01 0.89 0.0 T 2 -131.3317296 0.872831E-04 0.202E-01 0.90 1.0 T 3 -131.3318808 -0.151229E-03 0.534E-02 0.89 1.0 T 4 -131.3318540 0.268260E-04 0.475E-02 0.88 1.0 T 5 -131.3318844 -0.304258E-04 0.738E-03 0.89 1.6 T 6 -131.3318848 -0.326713E-06 0.542E-03 0.89 2.1 T 7 -131.3318849 -0.188417E-06 0.293E-03 0.89 3.9 T 8 -131.3318850 -0.741593E-07 0.214E-03 0.89 5.4 T 9 -131.3318851 -0.264443E-07 0.172E-03 0.89 6.7 T 10 -131.3318851 -0.126229E-07 0.986E-04 0.89 11.7 T 11 -131.3318851 -0.685486E-08 0.623E-04 0.89 18.5 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.034 sec * total energy : -129.6813967 Eh change -0.8357571E-03 Eh gradient norm : 0.0096383 Eh/α predicted -0.6578279E-03 ( -21.29%) displ. norm : 0.4768054 α lambda -0.8992883E-03 maximum displ.: 0.3038103 α in ANC's #14, #6, #9, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -131.3353313 -0.131335E+03 0.116E-01 0.89 0.0 T 2 -131.3352998 0.315206E-04 0.146E-01 0.90 1.0 T 3 -131.3353684 -0.685715E-04 0.552E-02 0.89 1.0 T 4 -131.3353523 0.160747E-04 0.373E-02 0.89 1.0 T 5 -131.3353719 -0.196207E-04 0.734E-03 0.89 1.6 T 6 -131.3353724 -0.479210E-06 0.425E-03 0.89 2.7 T 7 -131.3353726 -0.176949E-06 0.327E-03 0.89 3.5 T 8 -131.3353727 -0.548850E-07 0.191E-03 0.89 6.0 T 9 -131.3353727 -0.304287E-07 0.182E-03 0.89 6.3 T 10 -131.3353727 -0.124090E-07 0.110E-03 0.89 10.5 T 11 -131.3353727 -0.967228E-08 0.464E-04 0.89 24.9 T 12 -131.3353727 0.333074E-09 0.375E-04 0.89 30.8 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.041 sec * total energy : -129.6821140 Eh change -0.7173255E-03 Eh gradient norm : 0.0099069 Eh/α predicted -0.5518694E-03 ( -23.07%) displ. norm : 0.5152008 α lambda -0.8699963E-03 maximum displ.: 0.3300208 α in ANC's #14, #6, #10, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -131.3393651 -0.131339E+03 0.140E-01 0.89 0.0 T 2 -131.3393085 0.565690E-04 0.202E-01 0.91 1.0 T 3 -131.3394478 -0.139264E-03 0.584E-02 0.90 1.0 T 4 -131.3394193 0.284487E-04 0.427E-02 0.89 1.0 T 5 -131.3394515 -0.322416E-04 0.114E-02 0.90 1.0 T 6 -131.3394530 -0.147341E-05 0.444E-03 0.90 2.6 T 7 -131.3394532 -0.223133E-06 0.414E-03 0.90 2.8 T 8 -131.3394533 -0.506697E-07 0.206E-03 0.90 5.6 T 9 -131.3394533 -0.405512E-07 0.166E-03 0.90 6.9 T 10 -131.3394533 -0.139300E-07 0.122E-03 0.90 9.5 T 11 -131.3394534 -0.903634E-08 0.583E-04 0.90 19.8 T 12 -131.3394534 -0.505318E-08 0.347E-04 0.90 33.3 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.043 sec * total energy : -129.6828229 Eh change -0.7088778E-03 Eh gradient norm : 0.0098464 Eh/α predicted -0.5504638E-03 ( -22.35%) displ. norm : 0.5871536 α lambda -0.9140525E-03 maximum displ.: 0.3755893 α in ANC's #14, #6, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -131.3408861 -0.131341E+03 0.163E-01 0.88 0.0 T 2 -131.3408128 0.733695E-04 0.242E-01 0.91 1.0 T 3 -131.3410026 -0.189823E-03 0.655E-02 0.90 1.0 T 4 -131.3409697 0.329274E-04 0.479E-02 0.89 1.0 T 5 -131.3410075 -0.378508E-04 0.148E-02 0.90 1.0 T 6 -131.3410095 -0.201409E-05 0.562E-03 0.90 2.1 T 7 -131.3410098 -0.301713E-06 0.503E-03 0.90 2.3 T 8 -131.3410099 -0.443660E-07 0.264E-03 0.90 4.4 T 9 -131.3410100 -0.807896E-07 0.157E-03 0.90 7.3 T 10 -131.3410100 0.222335E-08 0.151E-03 0.90 7.6 T 11 -131.3410100 -0.286381E-07 0.786E-04 0.90 14.7 T 12 -131.3410100 -0.856775E-08 0.494E-04 0.90 23.4 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.043 sec * total energy : -129.6835710 Eh change -0.7481286E-03 Eh gradient norm : 0.0080402 Eh/α predicted -0.6145927E-03 ( -17.85%) displ. norm : 0.6645281 α lambda -0.9700026E-03 maximum displ.: 0.4194087 α in ANC's #14, #6, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -131.3412647 -0.131341E+03 0.192E-01 0.87 0.0 T 2 -131.3411526 0.112104E-03 0.297E-01 0.91 1.0 T 3 -131.3415020 -0.349387E-03 0.736E-02 0.89 1.0 T 4 -131.3414607 0.413180E-04 0.704E-02 0.88 1.0 T 5 -131.3415090 -0.482873E-04 0.182E-02 0.89 1.0 T 6 -131.3415127 -0.369153E-05 0.791E-03 0.89 1.5 T 7 -131.3415133 -0.596750E-06 0.575E-03 0.89 2.0 T 8 -131.3415133 -0.327428E-07 0.344E-03 0.89 3.4 T 9 -131.3415135 -0.147040E-06 0.198E-03 0.89 5.8 T 10 -131.3415135 -0.120816E-07 0.173E-03 0.89 6.7 T 11 -131.3415135 -0.287918E-07 0.894E-04 0.89 12.9 T 12 -131.3415135 -0.100555E-07 0.514E-04 0.89 22.5 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.041 sec * total energy : -129.6843962 Eh change -0.8252137E-03 Eh gradient norm : 0.0121218 Eh/α predicted -0.6991762E-03 ( -15.27%) displ. norm : 0.7245740 α lambda -0.1247274E-02 maximum displ.: 0.4383890 α in ANC's #14, #6, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -131.3422814 -0.131342E+03 0.220E-01 0.84 0.0 T 2 -131.3420794 0.202034E-03 0.371E-01 0.88 1.0 T 3 -131.3425549 -0.475492E-03 0.751E-02 0.87 1.0 T 4 -131.3425266 0.283177E-04 0.779E-02 0.86 1.0 T 5 -131.3425629 -0.363412E-04 0.194E-02 0.87 1.0 T 6 -131.3425690 -0.605906E-05 0.954E-03 0.87 1.2 T 7 -131.3425696 -0.656768E-06 0.745E-03 0.87 1.5 T 8 -131.3425698 -0.148114E-06 0.375E-03 0.87 3.1 T 9 -131.3425699 -0.150366E-06 0.248E-03 0.87 4.7 T 10 -131.3425700 -0.264010E-07 0.218E-03 0.87 5.3 T 11 -131.3425700 -0.466607E-07 0.131E-03 0.87 8.8 T 12 -131.3425700 -0.174026E-07 0.828E-04 0.87 13.9 T 13 -131.3425700 -0.163115E-08 0.557E-04 0.87 20.7 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.034 sec * total energy : -129.6854221 Eh change -0.1025818E-02 Eh gradient norm : 0.0132384 Eh/α predicted -0.9510564E-03 ( -7.29%) displ. norm : 0.8088330 α lambda -0.1516433E-02 maximum displ.: 0.4839092 α in ANC's #14, #6, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -131.3346160 -0.131335E+03 0.266E-01 0.84 0.0 T 2 -131.3344498 0.166177E-03 0.405E-01 0.89 1.0 T 3 -131.3352198 -0.770013E-03 0.948E-02 0.86 1.0 T 4 -131.3351984 0.214025E-04 0.103E-01 0.85 1.0 T 5 -131.3352327 -0.343342E-04 0.298E-02 0.86 1.0 T 6 -131.3352412 -0.849328E-05 0.120E-02 0.86 1.0 T 7 -131.3352426 -0.134020E-05 0.810E-03 0.86 1.4 T 8 -131.3352426 -0.517341E-07 0.502E-03 0.86 2.3 T 9 -131.3352429 -0.305494E-06 0.330E-03 0.86 3.5 T 10 -131.3352430 -0.556959E-07 0.283E-03 0.86 4.1 T 11 -131.3352430 -0.534440E-07 0.143E-03 0.86 8.1 T 12 -131.3352431 -0.158556E-07 0.936E-04 0.86 12.3 T 13 -131.3352431 -0.563682E-08 0.623E-04 0.86 18.5 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.033 sec * total energy : -129.6866163 Eh change -0.1194234E-02 Eh gradient norm : 0.0246085 Eh/α predicted -0.1254256E-02 ( 5.03%) displ. norm : 0.5820236 α lambda -0.1827586E-02 maximum displ.: 0.2827838 α in ANC's #14, #6, #20, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -131.3394814 -0.131339E+03 0.222E-01 0.85 0.0 T 2 -131.3393912 0.902481E-04 0.312E-01 0.88 1.0 T 3 -131.3398314 -0.440251E-03 0.786E-02 0.87 1.0 T 4 -131.3398304 0.105333E-05 0.839E-02 0.87 1.0 T 5 -131.3398422 -0.118182E-04 0.231E-02 0.87 1.0 T 6 -131.3398499 -0.767335E-05 0.848E-03 0.87 1.4 T 7 -131.3398507 -0.834962E-06 0.774E-03 0.87 1.5 T 8 -131.3398508 -0.140032E-06 0.450E-03 0.87 2.6 T 9 -131.3398510 -0.168001E-06 0.286E-03 0.87 4.0 T 10 -131.3398510 -0.457771E-07 0.245E-03 0.87 4.7 T 11 -131.3398511 -0.302704E-07 0.135E-03 0.87 8.6 T 12 -131.3398511 -0.131295E-07 0.827E-04 0.87 14.0 T 13 -131.3398511 -0.921784E-08 0.570E-04 0.87 20.2 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.032 sec * total energy : -129.6879129 Eh change -0.1296590E-02 Eh gradient norm : 0.0305175 Eh/α predicted -0.1223343E-02 ( -5.65%) displ. norm : 0.5420467 α lambda -0.2176986E-02 maximum displ.: 0.3038265 α in ANC's #14, #6, #20, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -131.3348439 -0.131335E+03 0.181E-01 0.83 0.0 T 2 -131.3348230 0.208346E-04 0.245E-01 0.85 1.0 T 3 -131.3351826 -0.359534E-03 0.727E-02 0.86 1.0 T 4 -131.3351900 -0.747069E-05 0.699E-02 0.86 1.0 T 5 -131.3351962 -0.619589E-05 0.230E-02 0.86 1.0 T 6 -131.3352021 -0.583199E-05 0.113E-02 0.86 1.0 T 7 -131.3352032 -0.116893E-05 0.920E-03 0.86 1.3 T 8 -131.3352036 -0.352559E-06 0.463E-03 0.86 2.5 T 9 -131.3352037 -0.870989E-07 0.387E-03 0.86 3.0 T 10 -131.3352038 -0.122429E-06 0.270E-03 0.86 4.3 T 11 -131.3352039 -0.439281E-07 0.150E-03 0.86 7.7 T 12 -131.3352039 -0.195353E-07 0.807E-04 0.86 14.3 T 13 -131.3352039 -0.468529E-08 0.695E-04 0.86 16.6 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.033 sec * total energy : -129.6893219 Eh change -0.1409020E-02 Eh gradient norm : 0.0159326 Eh/α predicted -0.1408311E-02 ( -0.05%) displ. norm : 0.3841077 α lambda -0.1670005E-02 maximum displ.: 0.1671323 α in ANC's #15, #7, #36, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -131.3460939 -0.131346E+03 0.150E-01 0.87 0.0 T 2 -131.3461635 -0.695968E-04 0.191E-01 0.88 1.0 T 3 -131.3463418 -0.178373E-03 0.618E-02 0.88 1.0 T 4 -131.3463393 0.248563E-05 0.431E-02 0.88 1.0 T 5 -131.3463530 -0.136767E-04 0.242E-02 0.88 1.0 T 6 -131.3463561 -0.304341E-05 0.783E-03 0.88 1.5 T 7 -131.3463565 -0.461580E-06 0.612E-03 0.88 1.9 T 8 -131.3463566 -0.108962E-06 0.293E-03 0.88 3.9 T 9 -131.3463567 -0.501950E-07 0.189E-03 0.88 6.1 T 10 -131.3463567 -0.381693E-07 0.164E-03 0.88 7.1 T 11 -131.3463567 -0.104057E-07 0.117E-03 0.88 9.9 T 12 -131.3463567 -0.106735E-07 0.487E-04 0.88 23.7 T 13 -131.3463567 -0.843528E-09 0.337E-04 0.88 34.3 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.036 sec * total energy : -129.6898502 Eh change -0.5282581E-03 Eh gradient norm : 0.0229782 Eh/α predicted -0.9581962E-03 ( 81.39%) displ. norm : 0.6532837 α lambda -0.1870577E-02 maximum displ.: 0.4037891 α in ANC's #14, #6, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -131.3328778 -0.131333E+03 0.211E-01 0.87 0.0 T 2 -131.3327588 0.118957E-03 0.316E-01 0.93 1.0 T 3 -131.3333255 -0.566682E-03 0.738E-02 0.90 1.0 T 4 -131.3333087 0.168150E-04 0.680E-02 0.90 1.0 T 5 -131.3333328 -0.241115E-04 0.348E-02 0.90 1.0 T 6 -131.3333400 -0.723383E-05 0.122E-02 0.90 1.0 T 7 -131.3333412 -0.118940E-05 0.907E-03 0.90 1.3 T 8 -131.3333412 -0.191141E-07 0.614E-03 0.90 1.9 T 9 -131.3333417 -0.415391E-06 0.386E-03 0.90 3.0 T 10 -131.3333417 -0.816270E-07 0.331E-03 0.90 3.5 T 11 -131.3333418 -0.699176E-07 0.168E-03 0.90 6.9 T 12 -131.3333418 -0.266970E-07 0.931E-04 0.90 12.4 T 13 -131.3333418 -0.102269E-07 0.666E-04 0.90 17.3 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.039 sec * total energy : -129.6904452 Eh change -0.5950789E-03 Eh gradient norm : 0.0216788 Eh/α predicted -0.1334457E-02 ( 124.25%) displ. norm : 0.3675113 α lambda -0.1662080E-02 maximum displ.: 0.1790457 α in ANC's #14, #6, #20, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -131.3449555 -0.131345E+03 0.181E-01 0.86 0.0 T 2 -131.3449576 -0.206998E-05 0.265E-01 0.84 1.0 T 3 -131.3452643 -0.306744E-03 0.683E-02 0.85 1.0 T 4 -131.3452727 -0.844042E-05 0.548E-02 0.85 1.0 T 5 -131.3452742 -0.146003E-05 0.263E-02 0.85 1.0 T 6 -131.3452786 -0.436607E-05 0.899E-03 0.85 1.3 T 7 -131.3452795 -0.956270E-06 0.869E-03 0.85 1.3 T 8 -131.3452796 -0.107135E-06 0.388E-03 0.85 3.0 T 9 -131.3452798 -0.183597E-06 0.250E-03 0.85 4.6 T 10 -131.3452799 -0.553159E-07 0.228E-03 0.85 5.1 T 11 -131.3452799 -0.337022E-07 0.126E-03 0.85 9.2 T 12 -131.3452799 -0.180435E-07 0.755E-04 0.85 15.3 T 13 -131.3452799 -0.424734E-09 0.485E-04 0.85 23.8 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.035 sec * total energy : -129.6903424 Eh change 0.1028880E-03 Eh gradient norm : 0.0298955 Eh/α predicted -0.9432872E-03 (*******%) displ. norm : 0.2130484 α lambda -0.1644523E-02 maximum displ.: 0.0771164 α in ANC's #14, #7, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -131.3462359 -0.131346E+03 0.897E-02 0.86 0.0 T 2 -131.3463032 -0.672452E-04 0.128E-01 0.86 1.0 T 3 -131.3464200 -0.116820E-03 0.465E-02 0.87 1.0 T 4 -131.3464239 -0.396282E-05 0.262E-02 0.87 1.0 T 5 -131.3464249 -0.944511E-06 0.184E-02 0.87 1.0 T 6 -131.3464285 -0.359351E-05 0.781E-03 0.87 1.5 T 7 -131.3464290 -0.532315E-06 0.445E-03 0.87 2.6 T 8 -131.3464292 -0.150321E-06 0.255E-03 0.87 4.5 T 9 -131.3464292 -0.511790E-07 0.167E-03 0.87 6.9 T 10 -131.3464292 -0.293462E-07 0.138E-03 0.87 8.4 T 11 -131.3464292 -0.397273E-08 0.936E-04 0.87 12.3 T 12 -131.3464293 -0.994945E-08 0.429E-04 0.87 26.9 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.031 sec * total energy : -129.6912087 Eh change -0.8663711E-03 Eh gradient norm : 0.0096978 Eh/α predicted -0.8595884E-03 ( -0.78%) displ. norm : 0.2601783 α lambda -0.4099694E-03 maximum displ.: 0.1251105 α in ANC's #7, #6, #14, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -131.3446683 -0.131345E+03 0.773E-02 0.87 0.0 T 2 -131.3446769 -0.860169E-05 0.926E-02 0.89 1.0 T 3 -131.3447213 -0.443609E-04 0.322E-02 0.88 1.0 T 4 -131.3447200 0.129555E-05 0.208E-02 0.88 1.0 T 5 -131.3447234 -0.339949E-05 0.162E-02 0.89 1.0 T 6 -131.3447241 -0.713299E-06 0.338E-03 0.89 3.4 T 7 -131.3447242 -0.136208E-06 0.321E-03 0.89 3.6 T 8 -131.3447242 -0.335120E-08 0.212E-03 0.89 5.5 T 9 -131.3447243 -0.571914E-07 0.117E-03 0.89 9.9 T 10 -131.3447243 -0.834081E-08 0.115E-03 0.89 10.1 T 11 -131.3447243 -0.630342E-08 0.583E-04 0.89 19.8 T 12 -131.3447243 -0.311161E-08 0.277E-04 0.89 41.6 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.037 sec * total energy : -129.6914963 Eh change -0.2875893E-03 Eh gradient norm : 0.0056512 Eh/α predicted -0.2188636E-03 ( -23.90%) displ. norm : 0.3957418 α lambda -0.4860656E-03 maximum displ.: 0.2155439 α in ANC's #7, #6, #14, ... * RMSD in coord.: 0.8927579 α energy gain -0.3327718E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9059476530514341E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010087 0.010244 0.010328 0.010575 0.010713 0.010809 0.011098 0.011224 0.011555 0.011686 0.012380 Highest eigenvalues 2.034258 2.075052 2.173877 2.243208 2.284360 2.316352 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -131.3432116 -0.131343E+03 0.948E-02 0.89 0.0 T 2 -131.3432042 0.745899E-05 0.955E-02 0.90 1.0 T 3 -131.3432354 -0.312768E-04 0.511E-02 0.89 1.0 T 4 -131.3432353 0.157177E-06 0.343E-02 0.89 1.0 T 5 -131.3432409 -0.563056E-05 0.898E-03 0.89 1.3 T 6 -131.3432415 -0.580571E-06 0.407E-03 0.90 2.8 T 7 -131.3432416 -0.123100E-06 0.394E-03 0.89 2.9 T 8 -131.3432417 -0.445978E-07 0.267E-03 0.89 4.3 T 9 -131.3432417 -0.562596E-07 0.162E-03 0.89 7.1 T 10 -131.3432417 -0.190611E-07 0.139E-03 0.89 8.3 T 11 -131.3432418 -0.119156E-07 0.582E-04 0.89 19.8 T 12 -131.3432418 -0.396761E-08 0.289E-04 0.89 40.0 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.041 sec * total energy : -129.6918368 Eh change -0.3405265E-03 Eh gradient norm : 0.0101643 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1004685 α lambda -0.2693146E-03 maximum displ.: 0.0597072 α in ANC's #3, #6, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -131.3462851 -0.131346E+03 0.242E-02 0.88 0.0 T 2 -131.3462894 -0.435407E-05 0.192E-02 0.88 1.0 T 3 -131.3462902 -0.799754E-06 0.157E-02 0.89 1.0 T 4 -131.3462903 -0.673828E-07 0.629E-03 0.89 1.8 T 5 -131.3462907 -0.372446E-06 0.468E-03 0.89 2.5 T 6 -131.3462908 -0.928007E-07 0.140E-03 0.89 8.3 T 7 -131.3462908 -0.913570E-08 0.123E-03 0.89 9.4 T 8 -131.3462908 -0.515413E-08 0.836E-04 0.89 13.8 T 9 -131.3462908 -0.424595E-08 0.492E-04 0.89 23.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.035 sec * total energy : -129.6920363 Eh change -0.1995088E-03 Eh gradient norm : 0.0033744 Eh/α predicted -0.1360181E-03 ( -31.82%) displ. norm : 0.2173871 α lambda -0.2897560E-03 maximum displ.: 0.1274068 α in ANC's #3, #6, #8, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -131.3490211 -0.131349E+03 0.408E-02 0.87 0.0 T 2 -131.3490238 -0.264172E-05 0.268E-02 0.88 1.0 T 3 -131.3490141 0.972159E-05 0.268E-02 0.87 1.0 T 4 -131.3490325 -0.184481E-04 0.197E-02 0.88 1.0 T 5 -131.3490345 -0.202355E-05 0.642E-03 0.87 1.8 T 6 -131.3490349 -0.328733E-06 0.222E-03 0.87 5.2 T 7 -131.3490349 -0.218879E-07 0.209E-03 0.87 5.5 T 8 -131.3490349 -0.242755E-07 0.114E-03 0.87 10.2 T 9 -131.3490349 -0.852006E-08 0.698E-04 0.87 16.5 T 10 -131.3490349 0.113377E-08 0.650E-04 0.87 17.8 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.038 sec * total energy : -129.6922482 Eh change -0.2118200E-03 Eh gradient norm : 0.0059754 Eh/α predicted -0.1517534E-03 ( -28.36%) displ. norm : 0.2935681 α lambda -0.2554826E-03 maximum displ.: 0.1663299 α in ANC's #3, #8, #6, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -131.3490261 -0.131349E+03 0.553E-02 0.87 0.0 T 2 -131.3490174 0.862881E-05 0.369E-02 0.87 1.0 T 3 -131.3489890 0.284232E-04 0.414E-02 0.86 1.0 T 4 -131.3490396 -0.505854E-04 0.275E-02 0.87 1.0 T 5 -131.3490419 -0.230791E-05 0.551E-03 0.87 2.1 T 6 -131.3490424 -0.449389E-06 0.276E-03 0.86 4.2 T 7 -131.3490423 0.258491E-07 0.256E-03 0.86 4.5 T 8 -131.3490424 -0.100877E-06 0.102E-03 0.86 11.3 T 9 -131.3490424 -0.585086E-08 0.756E-04 0.86 15.3 T 10 -131.3490424 0.156589E-08 0.745E-04 0.86 15.5 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.040 sec * total energy : -129.6924580 Eh change -0.2097851E-03 Eh gradient norm : 0.0080573 Eh/α predicted -0.1387506E-03 ( -33.86%) displ. norm : 0.3932489 α lambda -0.2989532E-03 maximum displ.: 0.2180210 α in ANC's #3, #8, #7, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -131.3471419 -0.131347E+03 0.754E-02 0.86 0.0 T 2 -131.3471290 0.129046E-04 0.508E-02 0.87 1.0 T 3 -131.3470976 0.313574E-04 0.513E-02 0.85 1.0 T 4 -131.3471594 -0.618447E-04 0.296E-02 0.86 1.0 T 5 -131.3471645 -0.503073E-05 0.679E-03 0.86 1.7 T 6 -131.3471648 -0.336316E-06 0.361E-03 0.86 3.2 T 7 -131.3471648 0.285532E-07 0.354E-03 0.86 3.3 T 8 -131.3471650 -0.192185E-06 0.166E-03 0.86 7.0 T 9 -131.3471650 -0.180909E-07 0.123E-03 0.86 9.4 T 10 -131.3471650 -0.881641E-09 0.125E-03 0.86 9.2 T 11 -131.3471650 -0.170540E-07 0.411E-04 0.86 28.1 T 12 -131.3471650 -0.256233E-08 0.331E-04 0.86 34.9 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.042 sec * total energy : -129.6926997 Eh change -0.2417286E-03 Eh gradient norm : 0.0062273 Eh/α predicted -0.1725927E-03 ( -28.60%) displ. norm : 0.4048504 α lambda -0.2543059E-03 maximum displ.: 0.2260396 α in ANC's #3, #8, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -131.3449845 -0.131345E+03 0.784E-02 0.86 0.0 T 2 -131.3449812 0.337300E-05 0.528E-02 0.87 1.0 T 3 -131.3449588 0.223785E-04 0.568E-02 0.85 1.0 T 4 -131.3449997 -0.409378E-04 0.189E-02 0.86 1.0 T 5 -131.3450023 -0.254058E-05 0.832E-03 0.86 1.4 T 6 -131.3450025 -0.227854E-06 0.355E-03 0.86 3.2 T 7 -131.3450026 -0.916044E-07 0.327E-03 0.86 3.5 T 8 -131.3450027 -0.643238E-07 0.203E-03 0.86 5.7 T 9 -131.3450027 -0.289165E-07 0.139E-03 0.86 8.3 T 10 -131.3450027 -0.102422E-07 0.139E-03 0.86 8.3 T 11 -131.3450027 -0.123719E-07 0.458E-04 0.86 25.2 T 12 -131.3450027 -0.257629E-08 0.290E-04 0.86 39.8 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.042 sec * total energy : -129.6928948 Eh change -0.1951392E-03 Eh gradient norm : 0.0042157 Eh/α predicted -0.1479963E-03 ( -24.16%) displ. norm : 0.3548886 α lambda -0.2009567E-03 maximum displ.: 0.2013933 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -131.3440611 -0.131344E+03 0.705E-02 0.86 0.0 T 2 -131.3440630 -0.192332E-05 0.550E-02 0.87 1.0 T 3 -131.3440654 -0.242058E-05 0.503E-02 0.87 1.0 T 4 -131.3440706 -0.516125E-05 0.142E-02 0.86 1.0 T 5 -131.3440730 -0.237531E-05 0.808E-03 0.87 1.4 T 6 -131.3440732 -0.268737E-06 0.321E-03 0.87 3.6 T 7 -131.3440733 -0.647424E-07 0.308E-03 0.87 3.7 T 8 -131.3440733 -0.435157E-07 0.161E-03 0.87 7.2 T 9 -131.3440734 -0.200420E-07 0.115E-03 0.87 10.1 T 10 -131.3440734 -0.875207E-08 0.114E-03 0.87 10.1 T 11 -131.3440734 -0.753852E-08 0.352E-04 0.87 32.8 T 12 -131.3440734 -0.188641E-08 0.218E-04 0.87 53.0 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.041 sec * total energy : -129.6930531 Eh change -0.1582469E-03 Eh gradient norm : 0.0052710 Eh/α predicted -0.1131371E-03 ( -28.51%) displ. norm : 0.3564836 α lambda -0.2189939E-03 maximum displ.: 0.2082801 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -131.3443606 -0.131344E+03 0.751E-02 0.87 0.0 T 2 -131.3443635 -0.295526E-05 0.625E-02 0.88 1.0 T 3 -131.3443705 -0.695998E-05 0.471E-02 0.88 1.0 T 4 -131.3443733 -0.281440E-05 0.214E-02 0.87 1.0 T 5 -131.3443758 -0.253423E-05 0.864E-03 0.88 1.3 T 6 -131.3443761 -0.307719E-06 0.331E-03 0.88 3.5 T 7 -131.3443762 -0.781289E-07 0.268E-03 0.88 4.3 T 8 -131.3443763 -0.473672E-07 0.179E-03 0.88 6.5 T 9 -131.3443763 -0.193330E-07 0.113E-03 0.88 10.2 T 10 -131.3443763 -0.701596E-08 0.935E-04 0.88 12.3 T 11 -131.3443763 -0.450279E-08 0.537E-04 0.88 21.5 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.041 sec * total energy : -129.6932190 Eh change -0.1659675E-03 Eh gradient norm : 0.0065370 Eh/α predicted -0.1234135E-03 ( -25.64%) displ. norm : 0.3179914 α lambda -0.1801297E-03 maximum displ.: 0.1911773 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -131.3453065 -0.131345E+03 0.709E-02 0.88 0.0 T 2 -131.3453051 0.138420E-05 0.649E-02 0.88 1.0 T 3 -131.3453184 -0.132893E-04 0.387E-02 0.88 1.0 T 4 -131.3453194 -0.103621E-05 0.237E-02 0.88 1.0 T 5 -131.3453220 -0.256121E-05 0.768E-03 0.88 1.5 T 6 -131.3453223 -0.360306E-06 0.299E-03 0.88 3.9 T 7 -131.3453224 -0.900298E-07 0.237E-03 0.88 4.9 T 8 -131.3453225 -0.298728E-07 0.157E-03 0.88 7.4 T 9 -131.3453225 -0.125488E-07 0.977E-04 0.88 11.8 T 10 -131.3453225 -0.400928E-08 0.862E-04 0.88 13.4 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.041 sec * total energy : -129.6933485 Eh change -0.1295066E-03 Eh gradient norm : 0.0053170 Eh/α predicted -0.9917521E-04 ( -23.42%) displ. norm : 0.2731851 α lambda -0.1107237E-03 maximum displ.: 0.1687396 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -131.3457994 -0.131346E+03 0.634E-02 0.88 0.0 T 2 -131.3457991 0.287264E-06 0.600E-02 0.89 1.0 T 3 -131.3458071 -0.798859E-05 0.344E-02 0.89 1.0 T 4 -131.3458071 -0.166079E-07 0.145E-02 0.89 1.0 T 5 -131.3458089 -0.177444E-05 0.620E-03 0.89 1.9 T 6 -131.3458091 -0.154803E-06 0.250E-03 0.89 4.6 T 7 -131.3458092 -0.835620E-07 0.214E-03 0.89 5.4 T 8 -131.3458092 -0.140556E-07 0.128E-03 0.89 9.0 T 9 -131.3458092 -0.819145E-08 0.826E-04 0.89 14.0 T 10 -131.3458092 -0.243787E-08 0.560E-04 0.89 20.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.040 sec * total energy : -129.6934268 Eh change -0.7829938E-04 Eh gradient norm : 0.0027571 Eh/α predicted -0.5949465E-04 ( -24.02%) displ. norm : 0.2053592 α lambda -0.6670346E-04 maximum displ.: 0.1279058 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -131.3467288 -0.131347E+03 0.461E-02 0.88 0.0 T 2 -131.3467288 -0.214781E-07 0.398E-02 0.89 1.0 T 3 -131.3467309 -0.206945E-05 0.304E-02 0.89 1.0 T 4 -131.3467319 -0.102750E-05 0.147E-02 0.89 1.0 T 5 -131.3467329 -0.993589E-06 0.375E-03 0.89 3.1 T 6 -131.3467330 -0.643275E-07 0.183E-03 0.89 6.3 T 7 -131.3467330 -0.425680E-07 0.177E-03 0.89 6.5 T 8 -131.3467330 -0.109007E-07 0.888E-04 0.89 13.0 T 9 -131.3467330 -0.407243E-08 0.590E-04 0.89 19.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.042 sec * total energy : -129.6934735 Eh change -0.4669304E-04 Eh gradient norm : 0.0020296 Eh/α predicted -0.3475872E-04 ( -25.56%) displ. norm : 0.1736197 α lambda -0.4538739E-04 maximum displ.: 0.1064365 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -131.3469989 -0.131347E+03 0.373E-02 0.88 0.0 T 2 -131.3469962 0.271674E-05 0.336E-02 0.89 1.0 T 3 -131.3469982 -0.203816E-05 0.300E-02 0.88 1.0 T 4 -131.3469997 -0.147925E-05 0.705E-03 0.88 1.6 T 5 -131.3470011 -0.144120E-05 0.287E-03 0.89 4.0 T 6 -131.3470013 -0.164262E-06 0.179E-03 0.88 6.4 T 7 -131.3470013 -0.214503E-07 0.145E-03 0.88 8.0 T 8 -131.3470013 -0.119750E-07 0.655E-04 0.89 17.6 T 9 -131.3470013 -0.235627E-08 0.543E-04 0.89 21.2 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.041 sec * total energy : -129.6935080 Eh change -0.3443150E-04 Eh gradient norm : 0.0025606 Eh/α predicted -0.2338063E-04 ( -32.10%) displ. norm : 0.1675921 α lambda -0.4182689E-04 maximum displ.: 0.0965631 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -131.3473917 -0.131347E+03 0.366E-02 0.88 0.0 T 2 -131.3473866 0.510590E-05 0.333E-02 0.89 1.0 T 3 -131.3473912 -0.457421E-05 0.289E-02 0.88 1.0 T 4 -131.3473925 -0.133645E-05 0.145E-02 0.88 1.0 T 5 -131.3473952 -0.267740E-05 0.246E-03 0.88 4.7 T 6 -131.3473953 -0.358456E-07 0.204E-03 0.88 5.6 T 7 -131.3473953 -0.135722E-07 0.145E-03 0.88 8.0 T 8 -131.3473953 -0.115862E-07 0.673E-04 0.88 17.2 T 9 -131.3473953 -0.264149E-08 0.545E-04 0.88 21.2 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.043 sec * total energy : -129.6935398 Eh change -0.3182567E-04 Eh gradient norm : 0.0024781 Eh/α predicted -0.2150417E-04 ( -32.43%) displ. norm : 0.1825753 α lambda -0.3685078E-04 maximum displ.: 0.1011634 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -131.3468928 -0.131347E+03 0.392E-02 0.88 0.0 T 2 -131.3468892 0.355686E-05 0.327E-02 0.89 1.0 T 3 -131.3468921 -0.285774E-05 0.282E-02 0.88 1.0 T 4 -131.3468955 -0.343193E-05 0.195E-02 0.88 1.0 T 5 -131.3468966 -0.106029E-05 0.285E-03 0.88 4.0 T 6 -131.3468966 -0.686822E-07 0.188E-03 0.88 6.1 T 7 -131.3468967 -0.129586E-07 0.161E-03 0.88 7.2 T 8 -131.3468967 -0.129079E-07 0.733E-04 0.88 15.8 T 9 -131.3468967 -0.319054E-08 0.545E-04 0.88 21.2 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.045 sec * total energy : -129.6935676 Eh change -0.2777851E-04 Eh gradient norm : 0.0019500 Eh/α predicted -0.1904199E-04 ( -31.45%) displ. norm : 0.2373739 α lambda -0.3121307E-04 maximum displ.: 0.1287748 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -131.3476811 -0.131348E+03 0.504E-02 0.89 0.0 T 2 -131.3476777 0.332827E-05 0.486E-02 0.89 1.0 T 3 -131.3476851 -0.734367E-05 0.280E-02 0.89 1.0 T 4 -131.3476858 -0.672577E-06 0.251E-02 0.89 1.0 T 5 -131.3476872 -0.144211E-05 0.414E-03 0.88 2.8 T 6 -131.3476873 -0.126368E-06 0.227E-03 0.89 5.1 T 7 -131.3476873 -0.288531E-07 0.197E-03 0.89 5.9 T 8 -131.3476874 -0.165245E-07 0.126E-03 0.89 9.2 T 9 -131.3476874 -0.960324E-08 0.826E-04 0.89 14.0 T 10 -131.3476874 -0.436845E-08 0.734E-04 0.89 15.7 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.047 sec * total energy : -129.6935953 Eh change -0.2775821E-04 Eh gradient norm : 0.0022557 Eh/α predicted -0.1599977E-04 ( -42.36%) displ. norm : 0.1213632 α lambda -0.2300759E-04 maximum displ.: 0.0661349 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -131.3465140 -0.131347E+03 0.247E-02 0.89 0.0 T 2 -131.3465142 -0.228700E-06 0.193E-02 0.89 1.0 T 3 -131.3465145 -0.337200E-06 0.148E-02 0.89 1.0 T 4 -131.3465147 -0.154609E-06 0.549E-03 0.89 2.1 T 5 -131.3465149 -0.215741E-06 0.201E-03 0.89 5.8 T 6 -131.3465149 -0.132694E-07 0.129E-03 0.89 9.0 T 7 -131.3465149 -0.127328E-07 0.878E-04 0.89 13.1 T 8 -131.3465149 -0.239959E-08 0.464E-04 0.89 24.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.041 sec * total energy : -129.6936106 Eh change -0.1524906E-04 Eh gradient norm : 0.0017491 Eh/α predicted -0.1167651E-04 ( -23.43%) displ. norm : 0.1837634 α lambda 0.4187048E-05 maximum displ.: 0.1001327 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -131.3444878 -0.131344E+03 0.375E-02 0.89 0.0 T 2 -131.3444883 -0.537154E-06 0.295E-02 0.89 1.0 T 3 -131.3444891 -0.806302E-06 0.225E-02 0.89 1.0 T 4 -131.3444895 -0.366616E-06 0.829E-03 0.89 1.4 T 5 -131.3444900 -0.494359E-06 0.311E-03 0.89 3.7 T 6 -131.3444900 -0.324195E-07 0.205E-03 0.89 5.6 T 7 -131.3444900 -0.323989E-07 0.142E-03 0.89 8.1 T 8 -131.3444900 -0.641961E-08 0.792E-04 0.89 14.6 T 9 -131.3444900 -0.392015E-08 0.537E-04 0.89 21.5 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.042 sec * total energy : -129.6936023 Eh change 0.8266781E-05 Eh gradient norm : 0.0035757 Eh/α predicted 0.2124354E-05 ( -74.30%) displ. norm : 0.0710270 α lambda -0.3200118E-04 maximum displ.: 0.0391399 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -131.3463290 -0.131346E+03 0.165E-02 0.89 0.0 T 2 -131.3463287 0.365486E-06 0.106E-02 0.89 1.1 T 3 -131.3463263 0.237503E-05 0.117E-02 0.89 1.0 T 4 -131.3463296 -0.334066E-05 0.696E-03 0.89 1.7 T 5 -131.3463299 -0.256855E-06 0.155E-03 0.89 7.5 T 6 -131.3463299 -0.199529E-07 0.874E-04 0.89 13.2 T 7 -131.3463299 0.582475E-09 0.943E-04 0.89 12.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -129.6936256 Eh change -0.2327681E-04 Eh gradient norm : 0.0018644 Eh/α predicted -0.1608659E-04 ( -30.89%) displ. norm : 0.1010569 α lambda -0.1910716E-04 maximum displ.: 0.0437174 α in ANC's #6, #7, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -131.3481587 -0.131348E+03 0.207E-02 0.89 0.0 T 2 -131.3481589 -0.147770E-06 0.166E-02 0.89 1.0 T 3 -131.3481595 -0.625520E-06 0.145E-02 0.89 1.0 T 4 -131.3481600 -0.462441E-06 0.389E-03 0.89 3.0 T 5 -131.3481603 -0.334600E-06 0.252E-03 0.89 4.6 T 6 -131.3481604 -0.508906E-07 0.941E-04 0.89 12.3 T 7 -131.3481604 0.200669E-08 0.806E-04 0.89 14.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.047 sec * total energy : -129.6936386 Eh change -0.1303201E-04 Eh gradient norm : 0.0015380 Eh/α predicted -0.9599548E-05 ( -26.34%) displ. norm : 0.0550618 α lambda -0.6261464E-05 maximum displ.: 0.0288332 α in ANC's #5, #6, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -131.3480883 -0.131348E+03 0.111E-02 0.89 0.0 T 2 -131.3480884 -0.101586E-06 0.863E-03 0.89 1.3 T 3 -131.3480885 -0.798902E-07 0.722E-03 0.89 1.6 T 4 -131.3480886 -0.962143E-07 0.425E-03 0.89 2.7 T 5 -131.3480886 -0.541696E-07 0.150E-03 0.89 7.7 T 6 -131.3480886 -0.509397E-08 0.104E-03 0.89 11.1 T 7 -131.3480886 -0.721079E-08 0.635E-04 0.89 18.2 T 8 -131.3480886 -0.128225E-08 0.519E-04 0.89 22.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.041 sec * total energy : -129.6936451 Eh change -0.6480364E-05 Eh gradient norm : 0.0010522 Eh/α predicted -0.3136860E-05 ( -51.59%) displ. norm : 0.0966736 α lambda -0.9977012E-05 maximum displ.: 0.0514513 α in ANC's #5, #2, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -131.3470264 -0.131347E+03 0.167E-02 0.89 0.0 T 2 -131.3470256 0.798645E-06 0.160E-02 0.89 1.0 T 3 -131.3470269 -0.134535E-05 0.109E-02 0.89 1.1 T 4 -131.3470273 -0.395749E-06 0.792E-03 0.89 1.5 T 5 -131.3470274 -0.112936E-06 0.211E-03 0.89 5.5 T 6 -131.3470275 -0.364867E-07 0.900E-04 0.89 12.8 T 7 -131.3470275 -0.147185E-08 0.716E-04 0.89 16.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.041 sec * total energy : -129.6936533 Eh change -0.8196337E-05 Eh gradient norm : 0.0007129 Eh/α predicted -0.5010745E-05 ( -38.87%) displ. norm : 0.0582679 α lambda -0.2917921E-05 maximum displ.: 0.0275424 α in ANC's #5, #2, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -131.3470333 -0.131347E+03 0.983E-03 0.89 0.0 T 2 -131.3470329 0.359801E-06 0.129E-02 0.89 1.0 T 3 -131.3470334 -0.519415E-06 0.503E-03 0.89 2.3 T 4 -131.3470334 0.106755E-07 0.408E-03 0.89 2.8 T 5 -131.3470335 -0.484729E-07 0.715E-04 0.89 16.2 T 6 -131.3470335 -0.278681E-08 0.549E-04 0.89 21.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.042 sec * total energy : -129.6936565 Eh change -0.3247062E-05 Eh gradient norm : 0.0005964 Eh/α predicted -0.1465030E-05 ( -54.88%) displ. norm : 0.0760956 α lambda -0.3965684E-05 maximum displ.: 0.0357348 α in ANC's #2, #5, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 42 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0354374 Eh -22.2373 kcal/mol total RMSD : 1.0647223 a0 0.5634 Å total power (kW/mol): -2.2152596 (step) -11.8911 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.824 sec optimizer setup ... 0 min, 0.001 sec ( 0.015%) model hessian ... 0 min, 0.228 sec ( 2.914%) ANC generation ... 0 min, 0.013 sec ( 0.171%) coordinate transformation ... 0 min, 0.004 sec ( 0.052%) single point calculation ... 0 min, 7.533 sec ( 96.270%) optimization log ... 0 min, 0.016 sec ( 0.208%) hessian update ... 0 min, 0.003 sec ( 0.041%) rational function ... 0 min, 0.014 sec ( 0.175%) ================ final structure: ================ 75 xtb: 6.5.1 (b24c23e) N -2.45499788145586 1.89442157007503 4.96711236689561 Mo -4.42015131130403 2.14320396342064 5.43137063864153 N -4.72890597905371 0.38812614270288 6.52624499026390 C -4.48618483883217 0.55061298556079 7.94984644867785 C -3.17878961976294 1.32179142392694 8.11741179563388 N -3.23398499289973 2.54381368793709 7.29070628479271 C -1.86517470408678 3.01637450528736 6.97491579256425 C -1.30644618635482 2.27184101901412 5.75474783639551 C -3.93835851677287 3.61687857718507 8.00830879155928 C -4.31519512063113 4.72545968267272 7.02844385002814 N -4.71465949574108 4.11372492370216 5.76759536305754 H -0.63552567284420 2.92956500726421 5.18982103056037 H -0.74350843567111 1.37611829526103 6.04558392324196 H -1.91980916925842 4.07856406942532 6.73307750915632 H -1.21322176589468 2.88920196906859 7.84524884323295 H -5.15317784262667 5.31452238086049 7.41734602392747 H -3.48974698711518 5.42555907663630 6.84889336472832 H -4.85312253144605 3.19691158891516 8.43150354809211 H -3.31860757703347 4.01384130579878 8.82166961392917 H -4.39067934188815 -0.43973032924045 8.40984671659825 H -5.33233909967808 1.07202268657215 8.42234915681178 H -2.36302154530652 0.69302181737814 7.74940511550763 H -2.99480957922388 1.56756915787807 9.16872212771915 C -2.48902590919751 0.77630464747842 4.28536768616227 N -3.73913833705868 0.52394279613384 3.94645166089741 C -4.28380395687513 -0.59499535208110 3.43093058428312 O -5.36588093579795 -0.53822599442299 2.82726096563804 C -3.59306651745011 -1.88663216245235 3.68428369848192 C -3.55582637817840 -2.88648932679950 2.71592749325663 C -2.91706926574356 -4.08519048546733 2.98503049568701 C -2.32659120757875 -4.30760336245302 4.21913488260041 C -2.39681387767817 -3.31400885398727 5.18254196521263 Br -1.61393952509988 -3.59435720253393 6.89530358855471 C -3.01873732534997 -2.10633163769007 4.93412702066809 C -5.50809823898852 4.84198291635027 5.02073653495106 N -5.91832795081389 6.04635194264247 5.31904723098434 C -6.71353079906055 6.65296140410135 4.38295523573369 O -6.91889470417290 6.21368776111505 3.25096807810718 C -7.31412901613108 7.92451159726041 4.85528391780186 C -8.01557982785200 8.73418043799247 3.96512709999921 C -8.61108111082932 9.90228651525089 4.40553900483318 C -8.52360055091432 10.27183968474003 5.73776760599197 C -7.82111611285603 9.45828875112170 6.61149879030637 Br -7.70267510115510 9.94028632802991 8.44906122192493 C -7.20836977994538 8.29563947630919 6.19232990309970 C -5.90083761890000 0.79168937904709 5.97207890604032 N -6.45519748115078 1.91691344485874 6.53462896067010 C -7.54351821106148 2.45567024057585 5.96167313012766 O -8.12136648388190 1.99290767385294 4.95125013284605 C -8.05353872279795 3.70088993518968 6.59776956507807 C -7.70294030344163 4.07559773312308 7.89157654476774 C -8.20393701863048 5.24179152409340 8.44132459642938 C -9.07095677181647 6.04212266352986 7.71619088653637 C -9.42770813773572 5.65354465416527 6.43510987104857 Br -10.64885740639845 6.72710678372753 5.44398291161648 C -8.93029070643751 4.49896967434766 5.86715534022569 H -1.61704151055240 0.17894501528290 4.01158820350860 H -4.02405175259925 -2.70756856383050 1.76004439926425 H -2.87863663613091 -4.85512672156410 2.23056871672153 H -1.82864798789538 -5.24083126204069 4.43193774367609 H -3.10730002710656 -1.35126596147317 5.70328314099751 H -5.84746092773188 4.39494450115545 4.08366813629541 H -8.08845621443546 8.42291110726648 2.93360880859032 H -9.15648204770211 10.52481553564141 3.71387505635644 H -8.99714043967834 11.17436142316648 6.09229840855409 H -6.66111165926628 7.66403129690580 6.87310479163296 H -6.48825761810506 0.10633289617258 5.35570725601324 H -7.05743701492574 3.42898621268259 8.46420825126356 H -7.92939403661970 5.53327988754704 9.44324137651182 H -9.47594934078844 6.94706403194275 8.14045447909325 H -9.20932793982089 4.19571382652561 4.86721254098635 N -5.78626880085123 2.13072895792104 3.54411019488671 H -5.66605735664722 1.18013769295627 3.17662331613972 H -5.78702298169328 2.77547802466043 2.75987464736682 H -6.71469222159422 2.12462000462680 3.97355388955070 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0345 N1-C8=1.4429 N1-C24=1.3100 Mo2-N1=2.0345 Mo2-N3=2.0915 Mo2-N6=2.2416 Mo2-N11=2.0206 Mo2-C24=2.6289 Mo2-N25=2.3002 Mo2-C46=2.0764 Mo2-N47=2.3259 Mo2-N72=2.3298 N3-Mo2=2.0915 N3-C4=1.4533 N3-C46=1.3577 C4-N3=1.4533 C4-C5=1.5271 C4-H20=1.0961 C4-H21=1.1005 C5-C4=1.5271 C5-N6=1.4764 C5-H22=1.0937 C5-H23=1.0952 N6-Mo2=2.2416 N6-C5=1.4764 N6-C7=1.4821 N6-C9=1.4706 C7-N6=1.4821 C7-C8=1.5347 C7-H14=1.0907 C7-H15=1.0948 C8-N1=1.4429 C8-C7=1.5347 C8-H12=1.0963 C8-H13=1.0972 C9-N6=1.4706 C9-C10=1.5268 C9-H18=1.0919 C9-H19=1.0969 C10-C9=1.5268 C10-N11=1.4572 C10-H16=1.0957 C10-H17=1.0972 N11-Mo2=2.0206 N11-C10=1.4572 N11-C35=1.3106 H12-C8=1.0963 H13-C8=1.0972 H14-C7=1.0907 H15-C7=1.0948 H16-C10=1.0957 H17-C10=1.0972 H18-C9=1.0919 H19-C9=1.0969 H20-C4=1.0961 H21-C4=1.1005 H22-C5=1.0937 H23-C5=1.0952 C24-N1=1.3100 C24-Mo2=2.6289 C24-N25=1.3196 C24-H57=1.0919 N25-Mo2=2.3002 N25-C24=1.3196 N25-C26=1.3470 C26-N25=1.3470 C26-O27=1.2404 C26-C28=1.4865 O27-C26=1.2404 C28-C26=1.4865 C28-C29=1.3924 C28-C34=1.3929 C29-C28=1.3924 C29-C30=1.3847 C29-H58=1.0793 C30-C29=1.3847 C30-C31=1.3861 C30-H59=1.0787 C31-C30=1.3861 C31-C32=1.3858 C31-H60=1.0790 C32-C31=1.3858 C32-Br33=1.9040 C32-C34=1.3809 Br33-C32=1.9040 C34-C28=1.3929 C34-C32=1.3809 C34-H61=1.0815 C35-N11=1.3106 C35-N36=1.3068 C35-H62=1.0923 N36-C35=1.3068 N36-C37=1.3699 C37-N36=1.3699 C37-O38=1.2315 C37-C39=1.4835 O38-C37=1.2315 C39-C37=1.4835 C39-C40=1.3928 C39-C45=1.3916 C40-C39=1.3928 C40-C41=1.3831 C40-H63=1.0799 C41-C40=1.3831 C41-C42=1.3853 C41-H64=1.0786 C42-C41=1.3853 C42-C43=1.3852 C42-H65=1.0791 C43-C42=1.3852 C43-Br44=1.9034 C43-C45=1.3795 Br44-C43=1.9034 C45-C39=1.3916 C45-C43=1.3795 C45-H66=1.0779 C46-Mo2=2.0764 C46-N3=1.3577 C46-N47=1.3747 C46-H67=1.0930 N47-Mo2=2.3259 N47-C46=1.3747 N47-C48=1.3428 C48-N47=1.3428 C48-O49=1.2526 C48-C50=1.4884 O49-C48=1.2526 C50-C48=1.4884 C50-C51=1.3919 C50-C56=1.3926 C51-C50=1.3919 C51-C52=1.3832 C51-H68=1.0783 C52-C51=1.3832 C52-C53=1.3849 C52-H69=1.0790 C53-C52=1.3849 C53-C54=1.3854 C53-H70=1.0784 C54-C53=1.3854 C54-Br55=1.9042 C54-C56=1.3795 Br55-C54=1.9042 C56-C50=1.3926 C56-C54=1.3795 C56-H71=1.0815 H57-C24=1.0919 H58-C29=1.0793 H59-C30=1.0787 H60-C31=1.0790 H61-C34=1.0815 H62-C35=1.0923 H63-C40=1.0799 H64-C41=1.0786 H65-C42=1.0791 H66-C45=1.0779 H67-C46=1.0930 H68-C51=1.0783 H69-C52=1.0790 H70-C53=1.0784 H71-C56=1.0815 N72-Mo2=2.3298 N72-H73=1.0262 N72-H74=1.0152 N72-H75=1.0230 H73-N72=1.0262 H74-N72=1.0152 H75-N72=1.0230 C H Rav=1.0879 sigma=0.0080 Rmin=1.0779 Rmax=1.1005 27 C C Rav=1.4169 sigma=0.0538 Rmin=1.3795 Rmax=1.5347 24 N H Rav=1.0215 sigma=0.0046 Rmin=1.0152 Rmax=1.0262 3 N C Rav=1.3881 sigma=0.0653 Rmin=1.3068 Rmax=1.4821 15 O C Rav=1.2415 sigma=0.0087 Rmin=1.2315 Rmax=1.2526 3 Br C Rav=1.9039 sigma=0.0003 Rmin=1.9034 Rmax=1.9042 3 Mo C Rav=2.3526 sigma=0.2762 Rmin=2.0764 Rmax=2.6289 2 Mo N Rav=2.1920 sigma=0.1284 Rmin=2.0206 Rmax=2.3298 7 selected bond angles (degree) -------------------- C8-N1-Mo2=127.76 C24-N1-Mo2=101.42 C24-N1-C8=121.87 N3-Mo2-N1= 99.17 N6-Mo2-N1= 72.54 N6-Mo2-N3= 78.10 N11-Mo2-N1=107.34 N11-Mo2-N3=135.21 N11-Mo2-N6= 76.40 C24-Mo2-N1= 29.24 C24-Mo2-N3= 84.28 C24-Mo2-N6= 93.77 C24-Mo2-N11=133.37 N25-Mo2-N1= 58.71 N25-Mo2-N3= 77.93 N25-Mo2-N6=120.31 N25-Mo2-N11=146.84 N25-Mo2-C24= 30.12 C46-Mo2-N1=131.96 C46-Mo2-N3= 38.02 C46-Mo2-N6=106.12 C46-Mo2-N11=119.18 C46-Mo2-C24=107.39 C46-Mo2-N25= 85.47 N47-Mo2-N1=160.30 N47-Mo2-N3= 62.67 N47-Mo2-N6= 94.99 N47-Mo2-N11= 83.59 N47-Mo2-C24=143.03 N47-Mo2-N25=119.79 N47-Mo2-C46= 35.83 N72-Mo2-N1=112.39 N72-Mo2-N3=109.45 N72-Mo2-N6=169.47 N72-Mo2-N11= 93.13 N72-Mo2-C24= 94.29 N72-Mo2-N25= 69.32 N72-Mo2-C46= 77.84 N72-Mo2-N47= 82.57 C4-N3-Mo2=113.22 C46-N3-Mo2= 70.39 C46-N3-C4=120.71 C5-C4-N3=107.87 H20-C4-N3=108.94 H20-C4-C5=109.61 H21-C4-N3=110.19 H21-C4-C5=111.83 H21-C4-H20=108.35 N6-C5-C4=108.94 H22-C5-C4=108.14 H22-C5-N6=108.38 H23-C5-C4=111.25 H23-C5-N6=110.98 H23-C5-H22=109.07 C5-N6-Mo2=109.65 C7-N6-Mo2=111.65 C7-N6-C5=110.41 C9-N6-Mo2=106.36 C9-N6-C5=110.40 C9-N6-C7=108.28 C8-C7-N6=110.55 H14-C7-N6=108.15 H14-C7-C8=108.32 H15-C7-N6=110.09 H15-C7-C8=111.03 H15-C7-H14=108.61 C7-C8-N1=105.73 H12-C8-N1=111.27 H12-C8-C7=109.96 H13-C8-N1=109.85 H13-C8-C7=111.85 H13-C8-H12=108.20 C10-C9-N6=109.56 H18-C9-N6=108.04 H18-C9-C10=108.74 H19-C9-N6=110.81 H19-C9-C10=110.64 H19-C9-H18=108.97 N11-C10-C9=108.55 H16-C10-C9=110.57 H16-C10-N11=108.85 H17-C10-C9=112.50 H17-C10-N11=109.42 H17-C10-H16=106.88 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=273.41 N3-Mo2-N1-C24= 60.32 N6-Mo2-N1-C8=347.76 N6-Mo2-N1-C24=134.67 N11-Mo2-N1-C8= 56.88 N11-Mo2-N1-C24=203.79 C24-Mo2-N1-C8=213.09 N25-Mo2-N1-C8=203.65 N25-Mo2-N1-C24=350.56 C46-Mo2-N1-C8=251.52 C46-Mo2-N1-C24= 38.43 N47-Mo2-N1-C8=295.20 N47-Mo2-N1-C24= 82.11 N72-Mo2-N1-C8=157.85 N72-Mo2-N1-C24=304.76 C4-N3-Mo2-N1= 90.82 C4-N3-Mo2-N6= 20.98 C4-N3-Mo2-N11=324.58 C4-N3-Mo2-C24=116.07 C4-N3-Mo2-N25=145.90 C4-N3-Mo2-C46=244.08 C4-N3-Mo2-N47=278.92 C4-N3-Mo2-N72=208.61 C46-N3-Mo2-N1=206.74 C46-N3-Mo2-N6=136.90 C46-N3-Mo2-N11= 80.50 C46-N3-Mo2-C24=231.99 C46-N3-Mo2-N25=261.82 C46-N3-Mo2-N47= 34.84 C46-N3-Mo2-N72=324.53 C5-C4-N3-Mo2=314.57 C5-C4-N3-C46=234.35 H20-C4-N3-Mo2=195.65 H20-C4-N3-C46=115.43 H21-C4-N3-Mo2= 76.90 H21-C4-N3-C46=356.69 N6-C5-C4-N3= 51.38 N6-C5-C4-H20=169.87 N6-C5-C4-H21=290.06 H22-C5-C4-N3=293.79 H22-C5-C4-H20= 52.28 H22-C5-C4-H21=172.47 H23-C5-C4-N3=174.04 H23-C5-C4-H20=292.53 H23-C5-C4-H21= 52.71 C5-N6-Mo2-N1=264.16 C5-N6-Mo2-N3= 7.88 C5-N6-Mo2-N11=150.74 C5-N6-Mo2-C24=284.54 C5-N6-Mo2-N25=299.63 C5-N6-Mo2-C46= 33.86 C5-N6-Mo2-N47= 68.58 C5-N6-Mo2-N72=144.64 C7-N6-Mo2-N1= 26.86 C7-N6-Mo2-N3=130.57 C7-N6-Mo2-N11=273.43 C7-N6-Mo2-C24= 47.23 C7-N6-Mo2-N25= 62.32 C7-N6-Mo2-C46=156.55 C7-N6-Mo2-N47=191.27 C7-N6-Mo2-N72=267.34 C9-N6-Mo2-N1=144.78 C9-N6-Mo2-N3=248.49 C9-N6-Mo2-N11= 31.36 C9-N6-Mo2-C24=165.15 C9-N6-Mo2-N25=180.25 C9-N6-Mo2-C46=274.47 C9-N6-Mo2-N47=309.19 C9-N6-Mo2-N72= 25.26 Mo2-N6-C5-C4=326.57 Mo2-N6-C5-H22= 84.01 Mo2-N6-C5-H23=203.76 C7-N6-C5-C4=203.15 C7-N6-C5-H22=320.59 C7-N6-C5-H23= 80.33 C9-N6-C5-C4= 83.45 C9-N6-C5-H22=200.89 C9-N6-C5-H23=320.63 C8-C7-N6-Mo2=321.70 C8-C7-N6-C5= 83.96 C8-C7-N6-C9=204.93 H14-C7-N6-Mo2= 80.14 H14-C7-N6-C5=202.40 H14-C7-N6-C9=323.37 H15-C7-N6-Mo2=198.66 H15-C7-N6-C5=320.92 H15-C7-N6-C9= 81.90 C7-C8-N1-Mo2=355.25 C7-C8-N1-C24=214.31 H12-C8-N1-Mo2=235.89 H12-C8-N1-C24= 94.95 H13-C8-N1-Mo2=116.09 H13-C8-N1-C24=335.15 N1-C8-C7-N6= 27.79 N1-C8-C7-H14=269.46 N1-C8-C7-H15=150.28 H12-C8-C7-N6=148.01 H12-C8-C7-H14= 29.68 H12-C8-C7-H15=270.50 H13-C8-C7-N6=268.25 H13-C8-C7-H14=149.93 H13-C8-C7-H15= 30.74 C10-C9-N6-Mo2=313.95 C10-C9-N6-C5=195.06 C10-C9-N6-C7= 74.08 H18-C9-N6-Mo2= 72.27 H18-C9-N6-C5=313.38 H18-C9-N6-C7=192.40 H19-C9-N6-Mo2=191.59 H19-C9-N6-C5= 72.69 H19-C9-N6-C7=311.72 N11-C10-C9-N6= 38.02 N11-C10-C9-H18=280.13 N11-C10-C9-H19=160.48 H16-C10-C9-N6=157.36 H16-C10-C9-H18= 39.47 H16-C10-C9-H19=279.83 H17-C10-C9-N6=276.78 H17-C10-C9-H18=158.89 H17-C10-C9-H19= 39.24 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 234 : : # atomic orbitals 230 : : # shells 124 : : # electrons 235 : : 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 -131.3470335 -0.131347E+03 0.418E-04 0.89 0.0 T 2 -131.3470335 0.213845E-09 0.678E-04 0.89 17.0 T 3 -131.3470335 -0.118149E-08 0.217E-04 0.89 53.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8574778 -23.3332 ... ... ... ... 112 2.0000 -0.4204955 -11.4423 113 2.0000 -0.4168561 -11.3432 114 2.0000 -0.4121518 -11.2152 115 2.0000 -0.4077626 -11.0958 116 2.0000 -0.4014580 -10.9242 117 2.0000 -0.3701449 -10.0722 118 1.0000 -0.3464923 -9.4285 (HOMO) 119 -0.3136986 -8.5362 (LUMO) 120 -0.3071093 -8.3569 121 -0.2924686 -7.9585 122 -0.2794903 -7.6053 123 -0.2701086 -7.3500 ... ... ... 230 1.9918074 54.1998 ------------------------------------------------------------- HL-Gap 0.0327937 Eh 0.8924 eV Fermi-level -0.3442073 Eh -9.3664 eV SCC (total) 0 d, 0 h, 0 min, 0.093 sec SCC setup ... 0 min, 0.002 sec ( 2.333%) Dispersion ... 0 min, 0.001 sec ( 1.501%) classical contributions ... 0 min, 0.000 sec ( 0.259%) integral evaluation ... 0 min, 0.009 sec ( 10.145%) iterations ... 0 min, 0.038 sec ( 40.477%) molecular gradient ... 0 min, 0.041 sec ( 43.666%) printout ... 0 min, 0.001 sec ( 1.555%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -129.693656545167 Eh :: :: total w/o Gsasa/hb -129.653299762124 Eh :: :: gradient norm 0.000595181888 Eh/a0 :: :: HOMO-LUMO gap 0.892361729548 eV :: ::.................................................:: :: SCC energy -131.347033489474 Eh :: :: -> isotropic ES 0.271356203670 Eh :: :: -> anisotropic ES -0.028474383661 Eh :: :: -> anisotropic XC 0.049393173097 Eh :: :: -> dispersion -0.128435997063 Eh :: :: -> Gsolv -0.099415333785 Eh :: :: -> Gelec -0.059058550742 Eh :: :: -> Gsasa -0.044880662915 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.648964916745 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000031 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00060 estimated CPU time 30.72 min estimated wall time 2.56 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 9.04 11.36 15.69 21.47 24.62 26.65 eigval : 32.93 37.49 42.20 47.23 61.41 67.78 eigval : 81.01 85.17 95.72 107.49 113.28 115.65 eigval : 129.86 136.05 145.11 147.42 159.15 171.83 eigval : 174.30 183.85 187.82 197.56 206.06 213.90 eigval : 230.20 240.94 245.92 254.27 257.59 260.80 eigval : 267.40 275.31 283.58 284.62 290.09 295.00 eigval : 299.55 304.52 312.90 323.86 334.75 349.98 eigval : 358.45 363.18 377.23 387.35 387.89 391.55 eigval : 397.42 406.18 411.82 427.79 435.07 446.82 eigval : 453.39 455.42 458.30 487.86 490.84 497.63 eigval : 540.76 566.62 580.16 596.17 604.96 618.45 eigval : 619.76 625.62 633.63 634.28 636.10 641.24 eigval : 661.32 663.22 676.08 692.22 693.74 702.57 eigval : 709.69 715.35 731.67 783.77 790.61 797.17 eigval : 798.27 798.80 816.51 840.19 853.01 868.18 eigval : 876.16 882.22 883.18 887.23 890.56 896.39 eigval : 901.53 902.01 904.45 923.91 925.10 926.34 eigval : 930.18 959.00 972.03 977.14 983.86 987.68 eigval : 1007.22 1039.85 1044.43 1053.26 1074.31 1080.73 eigval : 1092.20 1098.17 1101.77 1105.75 1111.70 1116.38 eigval : 1118.05 1118.55 1128.24 1142.36 1145.08 1150.67 eigval : 1162.96 1167.37 1174.77 1176.60 1177.78 1182.97 eigval : 1187.84 1191.78 1210.45 1220.45 1223.63 1227.27 eigval : 1235.88 1243.29 1248.70 1251.48 1256.87 1265.86 eigval : 1291.24 1300.07 1301.03 1304.17 1313.33 1315.32 eigval : 1324.45 1325.47 1327.09 1334.22 1343.58 1353.73 eigval : 1395.37 1403.92 1407.06 1412.17 1432.30 1437.25 eigval : 1438.99 1441.38 1445.61 1450.08 1453.11 1457.33 eigval : 1463.26 1465.23 1478.08 1518.50 1525.13 1532.00 eigval : 1555.09 1556.44 1563.81 1564.68 1574.57 1579.74 eigval : 1580.67 1585.14 1636.59 2864.92 2889.69 2901.83 eigval : 2909.76 2916.96 2922.04 2924.42 2925.49 2929.76 eigval : 2938.37 2945.24 2947.56 2967.07 2983.09 2999.37 eigval : 3071.49 3078.30 3091.45 3095.59 3095.94 3098.66 eigval : 3101.72 3106.05 3108.31 3109.43 3112.94 3117.54 eigval : 3149.42 3240.94 3393.93 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8574773 -23.3331 ... ... ... ... 106 2.0000 -0.4316114 -11.7447 107 2.0000 -0.4267610 -11.6128 108 2.0000 -0.4255649 -11.5802 109 2.0000 -0.4220939 -11.4858 110 2.0000 -0.4217754 -11.4771 111 2.0000 -0.4211669 -11.4605 112 2.0000 -0.4204954 -11.4423 113 2.0000 -0.4168560 -11.3432 114 2.0000 -0.4121516 -11.2152 115 2.0000 -0.4077625 -11.0958 116 2.0000 -0.4014577 -10.9242 117 2.0000 -0.3701446 -10.0721 118 1.0000 -0.3464920 -9.4285 (HOMO) 119 -0.3136985 -8.5362 (LUMO) 120 -0.3071089 -8.3569 121 -0.2924684 -7.9585 122 -0.2794901 -7.6053 123 -0.2701078 -7.3500 124 -0.2689006 -7.3172 125 -0.2665428 -7.2530 126 -0.2573407 -7.0026 127 -0.2459800 -6.6935 128 -0.2346027 -6.3839 129 -0.2268637 -6.1733 ... ... ... 230 1.9918077 54.1998 ------------------------------------------------------------- HL-Gap 0.0327936 Eh 0.8924 eV Fermi-level -0.3442070 Eh -9.3663 eV # Z covCN q C6AA α(0) 1 7 N 2.759 -0.183 24.950 7.419 2 42 Mo 7.448 0.471 365.892 39.342 3 7 N 2.673 -0.295 27.610 7.804 4 6 C 3.829 0.008 20.417 6.429 5 6 C 3.802 -0.029 21.092 6.539 6 7 N 3.520 -0.094 23.062 7.132 7 6 C 3.798 -0.037 21.234 6.561 8 6 C 3.772 -0.010 20.781 6.496 9 6 C 3.837 -0.030 21.073 6.531 10 6 C 3.825 -0.005 20.641 6.465 11 7 N 2.679 -0.204 25.431 7.490 12 1 H 0.924 0.098 1.807 2.102 13 1 H 0.924 0.087 1.912 2.163 14 1 H 0.924 0.098 1.803 2.100 15 1 H 0.924 0.110 1.695 2.036 16 1 H 0.924 0.080 1.975 2.198 17 1 H 0.924 0.077 2.012 2.218 18 1 H 0.924 0.093 1.849 2.127 19 1 H 0.924 0.101 1.772 2.082 20 1 H 0.924 0.084 1.938 2.177 21 1 H 0.923 0.058 2.221 2.331 22 1 H 0.924 0.097 1.809 2.103 23 1 H 0.924 0.099 1.790 2.092 24 6 C 3.272 0.115 24.248 7.938 25 7 N 2.673 -0.232 26.090 7.586 26 6 C 2.767 0.279 22.271 7.729 27 8 O 0.859 -0.499 23.759 6.535 28 6 C 2.977 -0.021 28.530 8.762 29 6 C 2.919 -0.022 28.564 8.764 30 6 C 2.922 -0.022 28.554 8.763 31 6 C 2.985 -0.028 28.701 8.788 32 6 C 2.917 0.088 26.046 8.369 33 35 Br 1.073 -0.157 189.389 22.189 34 6 C 3.005 -0.040 28.979 8.830 35 6 C 2.975 0.169 24.359 8.096 36 7 N 1.837 -0.376 30.681 8.208 37 6 C 2.829 0.292 22.058 7.696 38 8 O 0.857 -0.515 24.127 6.586 39 6 C 2.982 -0.019 28.476 8.753 40 6 C 2.922 -0.019 28.483 8.752 41 6 C 2.922 -0.022 28.562 8.764 42 6 C 2.991 -0.026 28.635 8.778 43 6 C 2.918 0.085 26.098 8.377 44 35 Br 1.077 -0.162 189.543 22.198 45 6 C 3.003 -0.033 28.819 8.806 46 6 C 3.703 0.140 18.454 6.142 47 7 N 2.582 -0.336 28.663 7.951 48 6 C 2.803 0.288 22.129 7.707 49 8 O 0.857 -0.567 25.327 6.747 50 6 C 2.979 -0.022 28.558 8.766 51 6 C 2.921 -0.034 28.858 8.809 52 6 C 2.921 -0.026 28.642 8.776 53 6 C 2.993 -0.029 28.712 8.790 54 6 C 2.916 0.077 26.273 8.405 55 35 Br 1.072 -0.169 189.734 22.209 56 6 C 3.000 -0.029 28.705 8.789 57 1 H 0.924 0.058 2.218 2.329 58 1 H 0.926 0.057 2.236 2.338 59 1 H 0.926 0.073 2.050 2.239 60 1 H 0.926 0.079 1.991 2.206 61 1 H 0.925 0.067 2.119 2.276 62 1 H 0.924 0.054 2.271 2.357 63 1 H 0.926 0.054 2.276 2.359 64 1 H 0.926 0.067 2.115 2.274 65 1 H 0.926 0.075 2.029 2.227 66 1 H 0.926 0.064 2.147 2.291 67 1 H 0.924 0.028 2.617 2.530 68 1 H 0.926 0.063 2.164 2.300 69 1 H 0.926 0.084 1.940 2.178 70 1 H 0.926 0.082 1.957 2.188 71 1 H 0.925 0.034 2.523 2.484 72 7 N 3.320 -0.474 32.492 8.466 73 1 H 0.860 0.285 0.759 1.365 74 1 H 0.860 0.175 1.241 1.745 75 1 H 0.860 0.270 0.809 1.409 Mol. C6AA /au·bohr⁶ : 95466.641915 Mol. C8AA /au·bohr⁸ : 3058125.533589 Mol. α(0) /au : 493.858779 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 3.474 -- 24 C 1.420 8 C 0.988 2 Mo 0.790 25 N 0.124 2 42 Mo 5.871 -- 1 N 0.790 11 N 0.759 3 N 0.756 46 C 0.627 6 N 0.504 72 N 0.459 25 N 0.451 47 N 0.416 3 7 N 3.133 -- 46 C 1.212 4 C 0.985 2 Mo 0.756 4 6 C 3.979 -- 5 C 0.988 3 N 0.985 20 H 0.954 21 H 0.936 5 6 C 3.955 -- 4 C 0.988 6 N 0.959 23 H 0.959 22 H 0.952 6 7 N 3.530 -- 9 C 0.968 7 C 0.960 5 C 0.959 2 Mo 0.504 7 6 C 3.954 -- 8 C 0.987 6 N 0.960 15 H 0.959 14 H 0.951 8 6 C 3.965 -- 1 N 0.988 7 C 0.987 13 H 0.956 12 H 0.948 9 6 C 3.960 -- 10 C 0.993 6 N 0.968 19 H 0.958 18 H 0.940 10 6 C 3.972 -- 9 C 0.993 11 N 0.979 16 H 0.953 17 H 0.948 11 7 N 3.448 -- 35 C 1.423 10 C 0.979 2 Mo 0.759 36 N 0.108 12 1 H 0.986 -- 8 C 0.948 13 1 H 0.991 -- 8 C 0.956 14 1 H 0.990 -- 7 C 0.951 15 1 H 0.987 -- 7 C 0.959 16 1 H 0.993 -- 10 C 0.953 17 1 H 0.993 -- 10 C 0.948 18 1 H 0.991 -- 9 C 0.940 19 1 H 0.988 -- 9 C 0.958 20 1 H 0.991 -- 4 C 0.954 21 1 H 0.994 -- 4 C 0.936 22 1 H 0.990 -- 5 C 0.952 23 1 H 0.988 -- 5 C 0.959 24 6 C 3.840 -- 1 N 1.420 25 N 1.328 57 H 0.925 25 7 N 3.378 -- 24 C 1.328 26 C 1.219 2 Mo 0.451 1 N 0.124 27 O 0.121 26 6 C 3.897 -- 27 O 1.564 25 N 1.219 28 C 0.990 27 8 O 1.928 -- 26 C 1.564 25 N 0.121 28 6 C 3.985 -- 29 C 1.389 34 C 1.380 26 C 0.990 31 C 0.101 29 6 C 3.976 -- 30 C 1.444 28 C 1.389 58 H 0.967 30 6 C 3.987 -- 29 C 1.444 31 C 1.434 59 H 0.964 34 C 0.106 31 6 C 3.977 -- 30 C 1.434 32 C 1.403 60 H 0.965 28 C 0.101 32 6 C 3.941 -- 34 C 1.427 31 C 1.403 33 Br 0.979 33 35 Br 1.107 -- 32 C 0.979 34 6 C 3.980 -- 32 C 1.427 28 C 1.380 61 H 0.950 30 C 0.106 35 6 C 3.965 -- 36 N 1.461 11 N 1.423 62 H 0.889 36 7 N 2.995 -- 35 C 1.461 37 C 1.177 38 O 0.114 11 N 0.108 37 6 C 3.929 -- 38 O 1.634 36 N 1.177 39 C 1.012 38 8 O 1.943 -- 37 C 1.634 36 N 0.114 39 6 C 3.987 -- 40 C 1.388 45 C 1.380 37 C 1.012 42 C 0.101 40 6 C 3.984 -- 41 C 1.446 39 C 1.388 63 H 0.966 41 6 C 3.988 -- 40 C 1.446 42 C 1.433 64 H 0.966 45 C 0.106 42 6 C 3.982 -- 41 C 1.433 43 C 1.403 65 H 0.966 39 C 0.101 43 6 C 3.941 -- 45 C 1.433 42 C 1.403 44 Br 0.973 44 35 Br 1.099 -- 43 C 0.973 45 6 C 3.988 -- 43 C 1.433 39 C 1.380 66 H 0.962 41 C 0.106 46 6 C 3.969 -- 3 N 1.212 47 N 1.143 67 H 0.898 2 Mo 0.627 47 7 N 3.153 -- 48 C 1.272 46 C 1.143 2 Mo 0.416 49 O 0.140 48 6 C 3.934 -- 49 O 1.488 47 N 1.272 50 C 1.001 49 8 O 1.890 -- 48 C 1.488 47 N 0.140 50 6 C 3.986 -- 51 C 1.383 56 C 1.382 48 C 1.001 53 C 0.102 51 6 C 3.986 -- 52 C 1.448 50 C 1.383 68 H 0.956 52 6 C 3.986 -- 51 C 1.448 53 C 1.431 69 H 0.963 56 C 0.105 53 6 C 3.976 -- 52 C 1.431 54 C 1.401 70 H 0.964 50 C 0.102 54 6 C 3.937 -- 56 C 1.431 53 C 1.401 55 Br 0.975 55 35 Br 1.104 -- 54 C 0.975 56 6 C 3.989 -- 54 C 1.431 50 C 1.382 71 H 0.967 52 C 0.105 57 1 H 0.994 -- 24 C 0.925 58 1 H 0.996 -- 29 C 0.967 59 1 H 0.994 -- 30 C 0.964 60 1 H 0.993 -- 31 C 0.965 61 1 H 0.995 -- 34 C 0.950 62 1 H 0.996 -- 35 C 0.889 63 1 H 0.996 -- 40 C 0.966 64 1 H 0.995 -- 41 C 0.966 65 1 H 0.994 -- 42 C 0.966 66 1 H 0.996 -- 45 C 0.962 67 1 H 0.996 -- 46 C 0.898 68 1 H 0.995 -- 51 C 0.956 69 1 H 0.992 -- 52 C 0.963 70 1 H 0.993 -- 53 C 0.964 71 1 H 0.999 -- 56 C 0.967 72 7 N 3.278 -- 74 H 0.944 75 H 0.851 73 H 0.846 2 Mo 0.459 73 1 H 0.917 -- 72 N 0.846 74 1 H 0.968 -- 72 N 0.944 75 1 H 0.926 -- 72 N 0.851 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 6.980 -1.070 4.310 full: 6.506 -1.752 2.429 18.204 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -178.102 60.318 8.113 40.204 30.531 169.989 q+dip: -149.630 81.245 16.007 57.525 0.411 133.623 full: -145.813 86.474 12.690 54.441 -2.862 133.123 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 886.2825118 center of mass at/Å : -5.6789673 3.2528227 5.8805537 moments of inertia/u·Å² : 0.4082976E+04 0.2234972E+05 0.2355684E+05 rotational constants/cm⁻¹ : 0.4128761E-02 0.7542659E-03 0.7156153E-03 * 75 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0345165 2 42 Mo 3 7 N 2.0915014 (max) 3 7 N 4 6 C 1.4532574 4 6 C 5 6 C 1.5271140 5 6 C 6 7 N 1.4764238 6 7 N 7 6 C 1.4821199 1 7 N 8 6 C 1.4429090 7 6 C 8 6 C 1.5347045 6 7 N 9 6 C 1.4705659 9 6 C 10 6 C 1.5267919 2 42 Mo 11 7 N 2.0205781 10 6 C 11 7 N 1.4572339 8 6 C 12 1 H 1.0963018 8 6 C 13 1 H 1.0971800 7 6 C 14 1 H 1.0907418 7 6 C 15 1 H 1.0948495 10 6 C 16 1 H 1.0956528 10 6 C 17 1 H 1.0971519 9 6 C 18 1 H 1.0919064 9 6 C 19 1 H 1.0969169 4 6 C 20 1 H 1.0961303 4 6 C 21 1 H 1.1005018 5 6 C 22 1 H 1.0937358 5 6 C 23 1 H 1.0952210 1 7 N 24 6 C 1.3100074 24 6 C 25 7 N 1.3195954 25 7 N 26 6 C 1.3470136 26 6 C 27 8 O 1.2403752 28 6 C 29 6 C 1.3924135 29 6 C 30 6 C 1.3846703 30 6 C 31 6 C 1.3860540 31 6 C 32 6 C 1.3857542 32 6 C 33 35 Br 1.9039539 28 6 C 34 6 C 1.3929216 32 6 C 34 6 C 1.3809357 11 7 N 35 6 C 1.3106118 35 6 C 36 7 N 1.3068216 36 7 N 37 6 C 1.3698873 37 6 C 38 8 O 1.2314751 39 6 C 40 6 C 1.3928304 40 6 C 41 6 C 1.3831329 41 6 C 42 6 C 1.3852999 42 6 C 43 6 C 1.3851917 43 6 C 44 35 Br 1.9034144 39 6 C 45 6 C 1.3916225 43 6 C 45 6 C 1.3794616 2 42 Mo 46 6 C 2.0763887 3 7 N 46 6 C 1.3577141 46 6 C 47 7 N 1.3747389 47 7 N 48 6 C 1.3427508 50 6 C 51 6 C 1.3918556 51 6 C 52 6 C 1.3831952 52 6 C 53 6 C 1.3849449 53 6 C 54 6 C 1.3854362 54 6 C 55 35 Br 1.9042254 50 6 C 56 6 C 1.3926316 54 6 C 56 6 C 1.3795072 24 6 C 57 1 H 1.0918566 29 6 C 58 1 H 1.0793333 30 6 C 59 1 H 1.0786527 31 6 C 60 1 H 1.0789565 34 6 C 61 1 H 1.0814661 35 6 C 62 1 H 1.0922947 40 6 C 63 1 H 1.0799212 41 6 C 64 1 H 1.0786120 42 6 C 65 1 H 1.0791097 45 6 C 66 1 H 1.0779031 46 6 C 67 1 H 1.0930188 51 6 C 68 1 H 1.0782802 52 6 C 69 1 H 1.0789702 53 6 C 70 1 H 1.0783959 56 6 C 71 1 H 1.0815321 72 7 N 73 1 H 1.0262170 72 7 N 74 1 H 1.0152475 (min) 72 7 N 75 1 H 1.0229513 * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0879479 1.1005018 1.0779031 6 C 6 C 21 1.4069747 1.5347045 1.3794616 1 H 7 N 3 1.0214720 1.0262170 1.0152475 6 C 7 N 15 1.3881100 1.4821199 1.3068216 6 C 8 O 2 1.2359251 1.2403752 1.2314751 6 C 35 Br 3 1.9038646 1.9042254 1.9034144 6 C 42 Mo 1 2.0763887 2.0763887 2.0763887 7 N 42 Mo 3 2.0488653 2.0915014 2.0205781 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 9.04 11.36 15.69 21.47 24.62 26.65 eigval : 32.93 37.49 42.20 47.23 61.41 67.78 eigval : 81.01 85.17 95.72 107.49 113.28 115.65 eigval : 129.86 136.05 145.11 147.42 159.15 171.83 eigval : 174.30 183.85 187.82 197.56 206.06 213.90 eigval : 230.20 240.94 245.92 254.27 257.59 260.80 eigval : 267.40 275.31 283.58 284.62 290.09 295.00 eigval : 299.55 304.52 312.90 323.86 334.75 349.98 eigval : 358.45 363.18 377.23 387.35 387.89 391.55 eigval : 397.42 406.18 411.82 427.79 435.07 446.82 eigval : 453.39 455.42 458.30 487.86 490.84 497.63 eigval : 540.76 566.62 580.16 596.17 604.96 618.45 eigval : 619.76 625.62 633.63 634.28 636.10 641.24 eigval : 661.32 663.22 676.08 692.22 693.74 702.57 eigval : 709.69 715.35 731.67 783.77 790.61 797.17 eigval : 798.27 798.80 816.51 840.19 853.01 868.18 eigval : 876.16 882.22 883.18 887.23 890.56 896.39 eigval : 901.53 902.01 904.45 923.91 925.10 926.34 eigval : 930.18 959.00 972.03 977.14 983.86 987.68 eigval : 1007.22 1039.85 1044.43 1053.26 1074.31 1080.73 eigval : 1092.20 1098.17 1101.77 1105.75 1111.70 1116.38 eigval : 1118.05 1118.55 1128.24 1142.36 1145.08 1150.67 eigval : 1162.96 1167.37 1174.77 1176.60 1177.78 1182.97 eigval : 1187.84 1191.78 1210.45 1220.45 1223.63 1227.27 eigval : 1235.88 1243.29 1248.70 1251.48 1256.87 1265.86 eigval : 1291.24 1300.07 1301.03 1304.17 1313.33 1315.32 eigval : 1324.45 1325.47 1327.09 1334.22 1343.58 1353.73 eigval : 1395.37 1403.92 1407.06 1412.17 1432.30 1437.25 eigval : 1438.99 1441.38 1445.61 1450.08 1453.11 1457.33 eigval : 1463.26 1465.23 1478.08 1518.50 1525.13 1532.00 eigval : 1555.09 1556.44 1563.81 1564.68 1574.57 1579.74 eigval : 1580.67 1585.14 1636.59 2864.92 2889.69 2901.83 eigval : 2909.76 2916.96 2922.04 2924.42 2925.49 2929.76 eigval : 2938.37 2945.24 2947.56 2967.07 2983.09 2999.37 eigval : 3071.49 3078.30 3091.45 3095.59 3095.94 3098.66 eigval : 3101.72 3106.05 3108.31 3109.43 3112.94 3117.54 eigval : 3149.42 3240.94 3393.93 reduced masses (amu) 1: 41.00 2: 40.41 3: 41.93 4: 43.07 5: 37.47 6: 45.51 7: 54.38 8: 46.35 9: 54.84 10: 44.81 11: 38.12 12: 32.50 13: 25.33 14: 28.28 15: 43.95 16: 41.47 17: 18.00 18: 16.86 19: 17.61 20: 23.80 21: 19.56 22: 20.20 23: 20.59 24: 30.28 25: 17.28 26: 14.08 27: 23.72 28: 18.80 29: 20.19 30: 14.70 31: 14.77 32: 13.95 33: 23.38 34: 19.38 35: 21.87 36: 25.54 37: 19.23 38: 17.76 39: 16.14 40: 19.91 41: 25.49 42: 20.02 43: 22.85 44: 25.83 45: 36.59 46: 32.48 47: 25.35 48: 18.60 49: 19.92 50: 17.55 51: 17.04 52: 13.29 53: 19.49 54: 18.49 55: 14.18 56: 14.60 57: 12.52 58: 11.58 59: 17.81 60: 9.89 61: 16.49 62: 12.84 63: 13.06 64: 9.83 65: 5.22 66: 12.23 67: 11.75 68: 11.01 69: 13.51 70: 11.09 71: 12.96 72: 12.36 73: 11.11 74: 10.56 75: 10.98 76: 5.87 77: 8.87 78: 12.02 79: 12.01 80: 12.16 81: 11.39 82: 10.69 83: 11.13 84: 11.38 85: 13.28 86: 13.94 87: 11.22 88: 6.76 89: 12.53 90: 10.14 91: 9.65 92: 7.59 93: 11.99 94: 5.77 95: 5.49 96: 5.09 97: 4.84 98: 4.48 99: 12.08 100: 5.19 101: 5.42 102: 5.77 103: 6.59 104: 10.02 105: 4.30 106: 4.44 107: 3.43 108: 10.79 109: 3.94 110: 3.85 111: 3.98 112: 3.59 113: 3.66 114: 3.68 115: 8.52 116: 8.91 117: 10.01 118: 10.18 119: 11.12 120: 10.77 121: 7.76 122: 7.94 123: 8.30 124: 7.63 125: 9.53 126: 8.37 127: 6.25 128: 6.67 129: 7.17 130: 8.39 131: 4.35 132: 5.45 133: 7.18 134: 5.29 135: 7.84 136: 9.63 137: 8.93 138: 10.26 139: 3.24 140: 2.38 141: 2.18 142: 1.66 143: 4.64 144: 4.03 145: 6.22 146: 4.54 147: 7.12 148: 6.41 149: 6.99 150: 5.70 151: 4.33 152: 5.16 153: 3.28 154: 5.59 155: 4.58 156: 7.61 157: 4.36 158: 11.80 159: 4.58 160: 4.20 161: 4.21 162: 11.98 163: 11.97 164: 11.97 165: 4.15 166: 4.08 167: 3.31 168: 11.04 169: 11.83 170: 9.42 171: 9.67 172: 9.48 173: 2.04 174: 9.09 175: 9.32 176: 9.06 177: 2.49 178: 1.90 179: 12.40 180: 2.36 181: 2.07 182: 2.13 183: 1.88 184: 3.65 185: 12.24 186: 11.48 187: 11.89 188: 12.21 189: 11.68 190: 11.71 191: 11.66 192: 11.81 193: 11.65 194: 12.68 195: 13.07 196: 1.78 197: 1.77 198: 1.86 199: 1.96 200: 1.76 201: 1.74 202: 1.65 203: 1.51 204: 1.72 205: 1.75 206: 1.59 207: 1.75 208: 1.74 209: 1.74 210: 1.74 211: 1.84 212: 1.83 213: 1.79 214: 1.78 215: 1.78 216: 1.82 217: 1.84 218: 1.85 219: 1.91 220: 1.91 221: 1.89 222: 1.83 223: 2.04 224: 1.61 225: 1.80 IR intensities (km·mol⁻¹) 1: 0.04 2: 0.24 3: 0.20 4: 0.87 5: 2.54 6: 0.10 7: 0.58 8: 0.52 9: 0.56 10: 0.44 11: 2.75 12: 0.68 13: 3.28 14: 4.53 15: 1.49 16: 1.25 17: 1.28 18: 2.06 19: 4.87 20: 1.94 21: 0.52 22: 3.38 23: 0.42 24: 2.30 25: 5.24 26: 2.16 27: 2.36 28: 1.53 29: 0.50 30: 2.27 31: 1.48 32: 2.27 33: 5.90 34: 27.63 35: 11.28 36: 9.69 37: 14.84 38: 7.19 39: 18.38 40: 9.64 41: 0.34 42: 10.78 43: 10.08 44: 15.34 45: 6.41 46: 9.91 47: 14.08 48: 23.92 49: 8.73 50: 56.50 51: 3.79 52: 17.58 53: 17.56 54: 11.80 55: 6.88 56: 11.12 57: 12.84 58: 2.43 59: 8.68 60: 7.90 61: 1.51 62: 7.19 63: 29.33 64: 16.75 65: 14.52 66: 18.99 67: 0.64 68: 11.82 69: 1.28 70: 9.04 71: 8.97 72: 7.77 73: 5.16 74: 4.02 75: 11.86 76: 69.40 77: 22.33 78: 10.96 79: 10.62 80: 2.24 81: 2.92 82: 2.55 83: 8.32 84: 46.35 85: 23.12 86: 8.04 87: 42.97 88: 33.47 89: 42.64 90: 51.73 91: 52.53 92: 26.08 93: 72.09 94: 39.24 95: 16.21 96: 5.19 97: 27.58 98: 23.65 99: 6.32 100:123.56 101: 15.31 102: 9.29 103: 9.02 104: 8.40 105: 1.72 106: 6.44 107: 4.26 108: 86.28 109: 1.29 110: 0.91 111: 0.39 112: 0.87 113: 1.02 114: 0.37 115: 22.03 116: 69.78 117: 6.27 118: 7.18 119: 18.78 120: 21.79 121: 15.71 122: 12.09 123: 43.87 124: 4.04 125: 16.96 126:129.96 127: 12.76 128: 14.07 129: 16.16 130: 9.45 131: 19.72 132: 40.15 133: 5.51 134: 3.68 135: 18.89 136: 4.46 137: 18.25 138: 34.10 139: 5.71 140: 3.69 141: 30.35 142: 5.51 143: 4.01 144: 26.09 145: 4.75 146: 13.02 147: 6.58 148: 40.08 149:505.83 150: 8.14 151: 55.42 152:268.05 153: 3.28 154:521.56 155:171.09 156:302.49 157: 48.86 158:560.96 159: 9.91 160: 28.20 161: 56.45 162: 8.02 163: 10.09 164: 44.77 165: 0.11 166: 7.55 167: 9.35 168: 49.81 169:693.85 170: 9.80 171: 36.44 172: 27.02 173: 26.42 174: 31.93 175:102.02 176: 5.42 177: 2.43 178: 4.03 179:179.29 180: 26.87 181: 14.81 182: 42.40 183: 13.63 184:128.25 185:114.95 186:300.92 187:474.30 188:****** 189: 55.98 190: 54.31 191: 12.37 192:171.78 193: 12.94 194:****** 195:392.09 196: 14.25 197: 78.76 198: 4.00 199: 6.79 200: 9.55 201: 13.15 202: 26.28 203: 12.95 204: 63.96 205: 19.66 206: 15.67 207: 7.08 208: 9.39 209: 1.87 210: 2.99 211: 5.94 212: 30.11 213: 3.36 214: 1.98 215: 5.05 216: 14.95 217: 21.01 218: 15.72 219: 14.56 220: 11.29 221: 4.22 222: 5.79 223:508.07 224:130.67 225: 3.04 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 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 219 : : # 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 9.04 -2.44832 ( 0.11%) -1.56322 ( 99.89%) -1.56416 2 11.36 -2.31314 ( 0.27%) -1.49562 ( 99.73%) -1.49779 3 15.69 -2.12158 ( 0.96%) -1.39982 ( 99.04%) -1.40676 4 21.47 -1.93610 ( 3.29%) -1.30702 ( 96.71%) -1.32769 5 24.62 -1.85497 ( 5.55%) -1.26642 ( 94.45%) -1.29909 6 26.65 -1.80810 ( 7.47%) -1.24295 ( 92.53%) -1.28515 7 32.93 -1.68290 ( 15.84%) -1.18025 ( 84.16%) -1.25986 8 37.49 -1.60633 ( 24.01%) -1.14187 ( 75.99%) -1.25339 9 42.20 -1.53631 ( 33.67%) -1.10675 ( 66.33%) -1.25139 10 47.23 -1.46987 ( 44.33%) -1.07340 ( 55.67%) -1.24917 11 61.41 -1.31529 ( 69.46%) -0.99567 ( 30.54%) -1.21769 12 67.78 -1.25727 ( 77.15%) -0.96643 ( 22.85%) -1.19081 13 81.01 -1.15271 ( 87.33%) -0.91359 ( 12.67%) -1.12241 14 85.17 -1.12347 ( 89.38%) -0.89877 ( 10.62%) -1.09961 15 95.72 -1.05532 ( 93.07%) -0.86416 ( 6.93%) -1.04208 16 107.49 -0.98800 ( 95.53%) -0.82982 ( 4.47%) -0.98093 17 113.28 -0.95766 ( 96.34%) -0.81428 ( 3.66%) -0.95241 18 115.65 -0.94566 ( 96.62%) -0.80813 ( 3.38%) -0.94102 19 129.86 -0.87896 ( 97.85%) -0.77380 ( 2.15%) -0.87670 20 136.05 -0.85230 ( 98.21%) -0.76000 ( 1.79%) -0.85064 21 145.11 -0.81556 ( 98.61%) -0.74092 ( 1.39%) -0.81452 22 147.42 -0.80659 ( 98.69%) -0.73624 ( 1.31%) -0.80567 23 159.15 -0.76322 ( 99.04%) -0.71355 ( 0.96%) -0.76274 24 171.83 -0.72016 ( 99.29%) -0.69085 ( 0.71%) -0.71995 25 174.30 -0.71216 ( 99.33%) -0.68661 ( 0.67%) -0.71199 26 183.85 -0.68245 ( 99.46%) -0.67081 ( 0.54%) -0.68239 27 187.82 -0.67059 ( 99.50%) -0.66448 ( 0.50%) -0.67056 28 197.56 -0.64271 ( 99.59%) -0.64950 ( 0.41%) -0.64274 29 206.06 -0.61964 ( 99.65%) -0.63702 ( 0.35%) -0.61970 30 213.90 -0.59931 ( 99.70%) -0.62596 ( 0.30%) -0.59939 31 230.20 -0.55975 ( 99.78%) -0.60422 ( 0.22%) -0.55985 32 240.94 -0.53545 ( 99.81%) -0.59070 ( 0.19%) -0.53555 33 245.92 -0.52464 ( 99.83%) -0.58464 ( 0.17%) -0.52474 34 254.27 -0.50709 ( 99.85%) -0.57475 ( 0.15%) -0.50719 35 257.59 -0.50030 ( 99.86%) -0.57090 ( 0.14%) -0.50040 36 260.80 -0.49386 ( 99.87%) -0.56724 ( 0.13%) -0.49396 37 267.40 -0.48091 ( 99.88%) -0.55984 ( 0.12%) -0.48100 38 275.31 -0.46589 ( 99.89%) -0.55119 ( 0.11%) -0.46599 39 283.58 -0.45079 ( 99.90%) -0.54243 ( 0.10%) -0.45088 40 284.62 -0.44893 ( 99.90%) -0.54134 ( 0.10%) -0.44902 41 290.09 -0.43930 ( 99.91%) -0.53570 ( 0.09%) -0.43939 42 295.00 -0.43085 ( 99.92%) -0.53073 ( 0.08%) -0.43094 43 299.55 -0.42319 ( 99.92%) -0.52620 ( 0.08%) -0.42327 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.363E+21 25621.654 150.876 161.113 ROT 0.112E+09 888.752 2.981 39.813 INT 0.407E+29 26510.407 153.857 200.926 TR 0.255E+29 1481.254 4.968 46.201 TOT 27991.6605 158.8250 247.1264 1033.9769 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.446076E-01 0.595817E+00 0.117418E+00 0.478399E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -129.215257609196 Eh :: ::.................................................:: :: total energy -129.693656541771 Eh :: :: zero point energy 0.551209110994 Eh :: :: G(RRHO) w/o ZPVE -0.072810178419 Eh :: :: G(RRHO) contrib. 0.478398932575 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -129.693656541771 Eh | | TOTAL ENTHALPY -129.097839880350 Eh | | TOTAL FREE ENERGY -129.215257609196 Eh | | GRADIENT NORM 0.000595581758 Eh/α | | HOMO-LUMO GAP 0.892358028462 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:20.767 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 21.499 sec * cpu-time: 0 d, 0 h, 4 min, 0.469 sec * ratio c/w: 11.185 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.274 sec * cpu-time: 0 d, 0 h, 0 min, 3.004 sec * ratio c/w: 10.962 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.929 sec * cpu-time: 0 d, 0 h, 1 min, 24.028 sec * ratio c/w: 10.598 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 13.067 sec * cpu-time: 0 d, 0 h, 2 min, 31.159 sec * ratio c/w: 11.568 speedup