----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:32:53.174 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node315 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 271 : : # atomic orbitals 267 : : # shells 161 : : # electrons 262 : : 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 -141.7342737 -0.141734E+03 0.486E+00 1.50 0.0 T 2 -141.3166132 0.417660E+00 0.451E+00 4.23 1.0 T 3 -143.1479776 -0.183136E+01 0.179E+00 2.21 1.0 T 4 -143.1690982 -0.211206E-01 0.141E+00 2.28 1.0 T 5 -143.1677817 0.131654E-02 0.946E-01 2.31 1.0 T 6 -143.1730250 -0.524331E-02 0.422E-01 2.13 1.0 T 7 -143.1752044 -0.217943E-02 0.177E-01 2.21 1.0 T 8 -143.1753291 -0.124643E-03 0.721E-02 2.23 1.0 T 9 -143.1753701 -0.410109E-04 0.400E-02 2.21 1.0 T 10 -143.1753824 -0.123243E-04 0.481E-02 2.22 1.0 T 11 -143.1754018 -0.194126E-04 0.197E-02 2.22 1.0 T 12 -143.1754113 -0.945971E-05 0.179E-02 2.22 1.0 T 13 -143.1754174 -0.611872E-05 0.107E-02 2.22 1.0 T 14 -143.1754200 -0.254259E-05 0.397E-03 2.22 2.4 T 15 -143.1754204 -0.425815E-06 0.287E-03 2.22 3.3 T 16 -143.1754205 -0.847681E-07 0.281E-03 2.22 3.4 T 17 -143.1754205 -0.796469E-07 0.125E-03 2.22 7.6 T 18 -143.1754206 -0.298137E-07 0.112E-03 2.22 8.5 T 19 -143.1754206 -0.585259E-07 0.347E-04 2.22 27.2 T 20 -143.1754206 -0.228425E-08 0.194E-04 2.22 48.7 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0633671 -28.9357 ... ... ... ... 125 2.0000 -0.4185172 -11.3884 126 2.0000 -0.4169556 -11.3459 127 2.0000 -0.4140382 -11.2666 128 2.0000 -0.4133547 -11.2480 129 2.0000 -0.3942018 -10.7268 130 2.0000 -0.3882642 -10.5652 131 2.0000 -0.3698969 -10.0654 (HOMO) 132 -0.2883963 -7.8477 (LUMO) 133 -0.2794545 -7.6043 134 -0.2227952 -6.0626 135 -0.2074801 -5.6458 136 -0.1796187 -4.8877 ... ... ... 267 1.9687175 53.5715 ------------------------------------------------------------- HL-Gap 0.0815006 Eh 2.2177 eV Fermi-level -0.3291466 Eh -8.9565 eV SCC (total) 0 d, 0 h, 0 min, 0.352 sec SCC setup ... 0 min, 0.005 sec ( 1.308%) Dispersion ... 0 min, 0.004 sec ( 1.041%) classical contributions ... 0 min, 0.000 sec ( 0.095%) integral evaluation ... 0 min, 0.018 sec ( 5.041%) iterations ... 0 min, 0.261 sec ( 74.109%) molecular gradient ... 0 min, 0.063 sec ( 17.951%) printout ... 0 min, 0.002 sec ( 0.440%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.557136587334 Eh :: :: total w/o Gsasa/hb -141.519471924537 Eh :: :: gradient norm 0.078121271616 Eh/a0 :: :: HOMO-LUMO gap 2.217744209245 eV :: ::.................................................:: :: SCC energy -143.175420636061 Eh :: :: -> isotropic ES 0.147328293581 Eh :: :: -> anisotropic ES 0.009992636204 Eh :: :: -> anisotropic XC 0.078128045204 Eh :: :: -> dispersion -0.147595523866 Eh :: :: -> Gsolv -0.088344086707 Eh :: :: -> Gelec -0.050679423910 Eh :: :: -> Gsasa -0.042188542669 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.608454844324 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 336 : : ANC micro-cycles 20 : : degrees of freedom 330 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0008242239519301E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010054 0.010091 0.010252 0.010283 0.010420 0.010465 0.010603 0.010668 0.010898 0.010933 0.011016 Highest eigenvalues 1.330103 1.332438 1.343653 1.428794 1.432524 1.578606 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -143.1754206 -0.143175E+03 0.799E-05 2.22 0.0 T 2 -143.1754206 0.190227E-09 0.148E-04 2.22 63.8 T 3 -143.1754206 -0.327532E-09 0.326E-05 2.22 289.4 T SCC iter. ... 0 min, 0.041 sec gradient ... 0 min, 0.063 sec * total energy : -141.5571366 Eh change -0.1039666E-08 Eh gradient norm : 0.0781222 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3580176 α lambda -0.1459947E-01 maximum displ.: 0.0915016 α in ANC's #135, #209, #58, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -143.2412121 -0.143241E+03 0.132E-01 2.27 0.0 T 2 -143.2408599 0.352189E-03 0.148E-01 2.25 1.0 T 3 -143.2414291 -0.569199E-03 0.930E-02 2.27 1.0 T 4 -143.2412265 0.202614E-03 0.593E-02 2.27 1.0 T 5 -143.2414955 -0.268988E-03 0.151E-02 2.26 1.0 T 6 -143.2414997 -0.420111E-05 0.865E-03 2.26 1.1 T 7 -143.2415006 -0.870109E-06 0.553E-03 2.26 1.7 T 8 -143.2415008 -0.220355E-06 0.437E-03 2.26 2.2 T 9 -143.2415013 -0.464305E-06 0.242E-03 2.26 3.9 T 10 -143.2415013 -0.880845E-07 0.197E-03 2.26 4.8 T 11 -143.2415015 -0.137748E-06 0.120E-03 2.26 7.9 T 12 -143.2415015 -0.355869E-07 0.956E-04 2.26 9.9 T 13 -143.2415015 -0.841464E-08 0.307E-04 2.26 30.8 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.063 sec * total energy : -141.5668274 Eh change -0.9690812E-02 Eh gradient norm : 0.0312214 Eh/α predicted -0.8236546E-02 ( -15.01%) displ. norm : 0.3425484 α lambda -0.4695349E-02 maximum displ.: 0.1028042 α in ANC's #49, #36, #86, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -143.2802457 -0.143280E+03 0.936E-02 2.31 0.0 T 2 -143.2802693 -0.236355E-04 0.874E-02 2.31 1.0 T 3 -143.2802948 -0.254303E-04 0.694E-02 2.30 1.0 T 4 -143.2803150 -0.202016E-04 0.178E-02 2.30 1.0 T 5 -143.2803182 -0.323208E-05 0.112E-02 2.30 1.0 T 6 -143.2803213 -0.309500E-05 0.540E-03 2.30 1.7 T 7 -143.2803217 -0.449683E-06 0.326E-03 2.30 2.9 T 8 -143.2803219 -0.139888E-06 0.353E-03 2.30 2.7 T 9 -143.2803221 -0.246382E-06 0.178E-03 2.30 5.3 T 10 -143.2803223 -0.133259E-06 0.143E-03 2.30 6.6 T 11 -143.2803223 -0.556626E-07 0.105E-03 2.30 9.0 T 12 -143.2803223 -0.139951E-07 0.280E-04 2.30 33.7 T 13 -143.2803223 -0.224844E-08 0.167E-04 2.30 56.7 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.063 sec * total energy : -141.5692169 Eh change -0.2389478E-02 Eh gradient norm : 0.0107931 Eh/α predicted -0.2623150E-02 ( 9.78%) displ. norm : 0.3489673 α lambda -0.2139690E-02 maximum displ.: 0.1262004 α in ANC's #19, #51, #42, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -143.2890481 -0.143289E+03 0.102E-01 2.22 0.0 T 2 -143.2888704 0.177764E-03 0.183E-01 2.22 1.0 T 3 -143.2892024 -0.332012E-03 0.379E-02 2.22 1.0 T 4 -143.2891754 0.269771E-04 0.395E-02 2.22 1.0 T 5 -143.2892103 -0.349114E-04 0.237E-02 2.22 1.0 T 6 -143.2892139 -0.356714E-05 0.336E-03 2.22 2.8 T 7 -143.2892139 0.398426E-07 0.342E-03 2.22 2.8 T 8 -143.2892141 -0.212749E-06 0.210E-03 2.22 4.5 T 9 -143.2892141 -0.859711E-07 0.137E-03 2.22 6.9 T 10 -143.2892142 -0.196567E-07 0.120E-03 2.22 7.9 T 11 -143.2892142 -0.493646E-07 0.756E-04 2.22 12.5 T 12 -143.2892142 -0.156705E-07 0.545E-04 2.22 17.3 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.063 sec * total energy : -141.5688582 Eh change 0.3586387E-03 Eh gradient norm : 0.0210148 Eh/α predicted -0.1200129E-02 (-434.63%) displ. norm : 0.1713590 α lambda -0.2297479E-02 maximum displ.: 0.0572706 α in ANC's #15, #19, #6, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -143.2816036 -0.143282E+03 0.648E-02 2.26 0.0 T 2 -143.2815783 0.252764E-04 0.842E-02 2.28 1.0 T 3 -143.2816478 -0.694599E-04 0.339E-02 2.28 1.0 T 4 -143.2816434 0.439540E-05 0.165E-02 2.27 1.0 T 5 -143.2816501 -0.674919E-05 0.118E-02 2.28 1.0 T 6 -143.2816539 -0.374558E-05 0.181E-03 2.27 5.2 T 7 -143.2816538 0.122658E-07 0.180E-03 2.27 5.3 T 8 -143.2816539 -0.339377E-07 0.986E-04 2.27 9.6 T 9 -143.2816539 -0.122944E-07 0.464E-04 2.27 20.4 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.063 sec * total energy : -141.5700897 Eh change -0.1231441E-02 Eh gradient norm : 0.0059213 Eh/α predicted -0.1182473E-02 ( -3.98%) displ. norm : 0.1462888 α lambda -0.2737298E-03 maximum displ.: 0.0761439 α in ANC's #6, #5, #18, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -143.2793216 -0.143279E+03 0.190E-02 2.28 0.0 T 2 -143.2793186 0.300709E-05 0.196E-02 2.28 1.0 T 3 -143.2793233 -0.466534E-05 0.143E-02 2.28 1.0 T 4 -143.2793233 -0.688319E-07 0.633E-03 2.28 1.5 T 5 -143.2793245 -0.113870E-05 0.303E-03 2.28 3.1 T 6 -143.2793247 -0.274211E-06 0.666E-04 2.28 14.2 T 7 -143.2793247 0.294798E-08 0.637E-04 2.28 14.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.5703078 Eh change -0.2181089E-03 Eh gradient norm : 0.0025134 Eh/α predicted -0.1398008E-03 ( -35.90%) displ. norm : 0.3269758 α lambda -0.3866972E-03 maximum displ.: 0.1634012 α in ANC's #6, #5, #18, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -143.2774900 -0.143277E+03 0.298E-02 2.27 0.0 T 2 -143.2774912 -0.121159E-05 0.193E-02 2.28 1.0 T 3 -143.2774877 0.350717E-05 0.240E-02 2.28 1.0 T 4 -143.2774923 -0.459549E-05 0.713E-03 2.27 1.3 T 5 -143.2774929 -0.562554E-06 0.236E-03 2.28 4.0 T 6 -143.2774930 -0.816983E-07 0.103E-03 2.28 9.1 T 7 -143.2774930 -0.869787E-08 0.774E-04 2.28 12.2 T 8 -143.2774930 -0.439866E-08 0.588E-04 2.28 16.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.063 sec * total energy : -141.5705864 Eh change -0.2786070E-03 Eh gradient norm : 0.0039024 Eh/α predicted -0.2140209E-03 ( -23.18%) displ. norm : 0.3068525 α lambda -0.2341887E-03 maximum displ.: 0.1544551 α in ANC's #6, #5, #18, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -143.2780558 -0.143278E+03 0.265E-02 2.27 0.0 T 2 -143.2780537 0.219500E-05 0.211E-02 2.27 1.0 T 3 -143.2780525 0.110572E-05 0.216E-02 2.28 1.0 T 4 -143.2780568 -0.424680E-05 0.711E-03 2.27 1.3 T 5 -143.2780579 -0.114148E-05 0.192E-03 2.27 4.9 T 6 -143.2780580 -0.746195E-07 0.704E-04 2.27 13.4 T 7 -143.2780580 0.429435E-08 0.766E-04 2.27 12.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.5707645 Eh change -0.1780693E-03 Eh gradient norm : 0.0046762 Eh/α predicted -0.1281234E-03 ( -28.05%) displ. norm : 0.3187503 α lambda -0.2080152E-03 maximum displ.: 0.1598479 α in ANC's #6, #5, #2, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -143.2796774 -0.143280E+03 0.290E-02 2.27 0.0 T 2 -143.2796723 0.508498E-05 0.238E-02 2.27 1.0 T 3 -143.2796738 -0.152581E-05 0.218E-02 2.27 1.0 T 4 -143.2796797 -0.582545E-05 0.107E-02 2.27 1.0 T 5 -143.2796808 -0.114389E-05 0.252E-03 2.27 3.7 T 6 -143.2796810 -0.159736E-06 0.993E-04 2.27 9.5 T 7 -143.2796810 0.441838E-08 0.702E-04 2.27 13.5 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.5709283 Eh change -0.1638714E-03 Eh gradient norm : 0.0034601 Eh/α predicted -0.1145754E-03 ( -30.08%) displ. norm : 0.3478106 α lambda -0.2062264E-03 maximum displ.: 0.1724235 α in ANC's #5, #6, #2, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -143.2815711 -0.143282E+03 0.335E-02 2.27 0.0 T 2 -143.2815652 0.596576E-05 0.290E-02 2.27 1.0 T 3 -143.2815699 -0.471088E-05 0.231E-02 2.27 1.0 T 4 -143.2815744 -0.450986E-05 0.118E-02 2.27 1.0 T 5 -143.2815753 -0.884894E-06 0.303E-03 2.27 3.1 T 6 -143.2815755 -0.214783E-06 0.132E-03 2.27 7.1 T 7 -143.2815755 0.214354E-07 0.112E-03 2.27 8.4 T 8 -143.2815755 -0.607754E-07 0.618E-04 2.27 15.3 T 9 -143.2815755 -0.148968E-07 0.516E-04 2.27 18.3 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.063 sec * total energy : -141.5710874 Eh change -0.1590434E-03 Eh gradient norm : 0.0018671 Eh/α predicted -0.1155873E-03 ( -27.32%) displ. norm : 0.5093340 α lambda -0.1681377E-03 maximum displ.: 0.2611146 α in ANC's #5, #6, #7, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -143.2825334 -0.143283E+03 0.496E-02 2.27 0.0 T 2 -143.2825249 0.856580E-05 0.440E-02 2.26 1.0 T 3 -143.2825329 -0.802226E-05 0.329E-02 2.27 1.0 T 4 -143.2825387 -0.582514E-05 0.142E-02 2.26 1.0 T 5 -143.2825400 -0.127612E-05 0.432E-03 2.26 2.2 T 6 -143.2825403 -0.352868E-06 0.185E-03 2.26 5.1 T 7 -143.2825403 0.191755E-07 0.160E-03 2.26 5.9 T 8 -143.2825404 -0.997890E-07 0.941E-04 2.26 10.0 T 9 -143.2825404 -0.355806E-07 0.815E-04 2.26 11.6 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.063 sec * total energy : -141.5712529 Eh change -0.1654851E-03 Eh gradient norm : 0.0036108 Eh/α predicted -0.9376305E-04 ( -43.34%) displ. norm : 0.1857220 α lambda -0.9269709E-04 maximum displ.: 0.0986880 α in ANC's #5, #7, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -143.2825561 -0.143283E+03 0.168E-02 2.26 0.0 T 2 -143.2825558 0.316117E-06 0.139E-02 2.26 1.0 T 3 -143.2825558 -0.252138E-07 0.126E-02 2.26 1.0 T 4 -143.2825564 -0.592789E-06 0.363E-03 2.26 2.6 T 5 -143.2825565 -0.812819E-07 0.143E-03 2.26 6.6 T 6 -143.2825565 -0.176832E-07 0.472E-04 2.26 20.0 T 7 -143.2825565 -0.281463E-08 0.404E-04 2.26 23.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.063 sec * total energy : -141.5713348 Eh change -0.8189221E-04 Eh gradient norm : 0.0031961 Eh/α predicted -0.4795284E-04 ( -41.44%) displ. norm : 0.3598129 α lambda -0.1962025E-03 maximum displ.: 0.1818586 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -143.2815283 -0.143282E+03 0.318E-02 2.26 0.0 T 2 -143.2815274 0.895608E-06 0.253E-02 2.26 1.0 T 3 -143.2815267 0.630331E-06 0.249E-02 2.26 1.0 T 4 -143.2815290 -0.222142E-05 0.557E-03 2.26 1.7 T 5 -143.2815293 -0.327182E-06 0.176E-03 2.26 5.4 T 6 -143.2815293 -0.297403E-07 0.641E-04 2.26 14.7 T 7 -143.2815293 0.746496E-09 0.663E-04 2.26 14.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.5714859 Eh change -0.1511432E-03 Eh gradient norm : 0.0018270 Eh/α predicted -0.1108036E-03 ( -26.69%) displ. norm : 0.5701199 α lambda -0.1465535E-03 maximum displ.: 0.2964756 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -143.2785490 -0.143279E+03 0.492E-02 2.25 0.0 T 2 -143.2785481 0.886129E-06 0.360E-02 2.25 1.0 T 3 -143.2785421 0.600416E-05 0.453E-02 2.25 1.0 T 4 -143.2785507 -0.856883E-05 0.901E-03 2.25 1.0 T 5 -143.2785513 -0.585674E-06 0.362E-03 2.25 2.6 T 6 -143.2785514 -0.126146E-06 0.105E-03 2.25 9.0 T 7 -143.2785514 -0.146228E-07 0.884E-04 2.25 10.7 T 8 -143.2785514 -0.591601E-08 0.795E-04 2.25 11.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.063 sec * total energy : -141.5716310 Eh change -0.1451252E-03 Eh gradient norm : 0.0031903 Eh/α predicted -0.8386418E-04 ( -42.21%) displ. norm : 0.2399375 α lambda -0.9258576E-04 maximum displ.: 0.1287870 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -143.2792803 -0.143279E+03 0.206E-02 2.25 0.0 T 2 -143.2792803 0.290960E-07 0.136E-02 2.25 1.0 T 3 -143.2792784 0.186118E-05 0.193E-02 2.25 1.0 T 4 -143.2792806 -0.216673E-05 0.178E-03 2.25 5.3 T 5 -143.2792806 -0.503275E-07 0.164E-03 2.25 5.8 T 6 -143.2792806 -0.145489E-07 0.548E-04 2.25 17.2 T 7 -143.2792807 -0.452332E-08 0.461E-04 2.25 20.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.063 sec * total energy : -141.5717142 Eh change -0.8318476E-04 Eh gradient norm : 0.0031158 Eh/α predicted -0.4896209E-04 ( -41.14%) displ. norm : 0.4909169 α lambda -0.2232202E-03 maximum displ.: 0.2612277 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -143.2807027 -0.143281E+03 0.436E-02 2.25 0.0 T 2 -143.2807001 0.262407E-05 0.306E-02 2.25 1.0 T 3 -143.2806872 0.129592E-04 0.405E-02 2.26 1.0 T 4 -143.2807038 -0.166552E-04 0.942E-03 2.26 1.0 T 5 -143.2807050 -0.116630E-05 0.221E-03 2.25 4.3 T 6 -143.2807051 -0.830547E-07 0.947E-04 2.26 10.0 T 7 -143.2807051 0.680245E-09 0.856E-04 2.26 11.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.063 sec * total energy : -141.5718949 Eh change -0.1806947E-03 Eh gradient norm : 0.0025648 Eh/α predicted -0.1385131E-03 ( -23.34%) displ. norm : 0.5500111 α lambda -0.1886780E-03 maximum displ.: 0.2983196 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -143.2805046 -0.143281E+03 0.500E-02 2.26 0.0 T 2 -143.2805013 0.322615E-05 0.343E-02 2.26 1.0 T 3 -143.2804823 0.190204E-04 0.451E-02 2.26 1.0 T 4 -143.2805058 -0.235352E-04 0.105E-02 2.26 1.0 T 5 -143.2805072 -0.134192E-05 0.194E-03 2.26 4.9 T 6 -143.2805073 -0.861429E-07 0.109E-03 2.26 8.7 T 7 -143.2805073 -0.433388E-08 0.933E-04 2.26 10.1 T 8 -143.2805073 -0.125855E-07 0.423E-04 2.26 22.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.063 sec * total energy : -141.5720414 Eh change -0.1465124E-03 Eh gradient norm : 0.0023966 Eh/α predicted -0.1228817E-03 ( -16.13%) displ. norm : 0.4654548 α lambda -0.1273561E-03 maximum displ.: 0.2573366 α in ANC's #5, #2, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -143.2810141 -0.143281E+03 0.422E-02 2.27 0.0 T 2 -143.2810111 0.294575E-05 0.285E-02 2.26 1.0 T 3 -143.2809948 0.163070E-04 0.352E-02 2.27 1.0 T 4 -143.2810156 -0.207856E-04 0.124E-02 2.27 1.0 T 5 -143.2810165 -0.875574E-06 0.242E-03 2.26 3.9 T 6 -143.2810167 -0.193385E-06 0.781E-04 2.27 12.1 T 7 -143.2810167 -0.106979E-08 0.899E-04 2.27 10.5 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.5721452 Eh change -0.1038212E-03 Eh gradient norm : 0.0020194 Eh/α predicted -0.7747628E-04 ( -25.38%) displ. norm : 0.4217273 α lambda -0.1170455E-03 maximum displ.: 0.2367345 α in ANC's #5, #2, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -143.2816489 -0.143282E+03 0.384E-02 2.27 0.0 T 2 -143.2816472 0.172766E-05 0.248E-02 2.27 1.0 T 3 -143.2816309 0.163122E-04 0.288E-02 2.27 1.0 T 4 -143.2816501 -0.191753E-04 0.110E-02 2.27 1.0 T 5 -143.2816509 -0.818081E-06 0.235E-03 2.27 4.0 T 6 -143.2816511 -0.205912E-06 0.697E-04 2.27 13.6 T 7 -143.2816511 -0.358790E-08 0.830E-04 2.27 11.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.063 sec * total energy : -141.5722449 Eh change -0.9968536E-04 Eh gradient norm : 0.0019749 Eh/α predicted -0.6893230E-04 ( -30.85%) displ. norm : 0.6897885 α lambda -0.1369404E-03 maximum displ.: 0.3886077 α in ANC's #5, #2, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -143.2817937 -0.143282E+03 0.628E-02 2.27 0.0 T 2 -143.2817907 0.298413E-05 0.395E-02 2.27 1.0 T 3 -143.2817496 0.411426E-04 0.422E-02 2.28 1.0 T 4 -143.2817948 -0.452701E-04 0.180E-02 2.27 1.0 T 5 -143.2817993 -0.446770E-05 0.425E-03 2.27 2.2 T 6 -143.2817998 -0.521090E-06 0.109E-03 2.27 8.6 T 7 -143.2817998 -0.458718E-08 0.115E-03 2.27 8.2 T 8 -143.2817998 -0.192061E-07 0.679E-04 2.27 13.9 T 9 -143.2817999 -0.849511E-08 0.423E-04 2.27 22.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.063 sec * total energy : -141.5724058 Eh change -0.1608666E-03 Eh gradient norm : 0.0030237 Eh/α predicted -0.8295273E-04 ( -48.43%) displ. norm : 0.4256510 α lambda -0.1157712E-03 maximum displ.: 0.2394004 α in ANC's #5, #2, #7, ... * RMSD in coord.: 0.5454493 α energy gain -0.1526920E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9301882257213422E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010006 0.010032 0.010184 0.010208 0.010352 0.010473 0.010610 0.010784 0.010903 0.011074 0.011232 Highest eigenvalues 1.374887 1.380738 1.403494 1.466508 1.467906 1.636603 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -143.2812021 -0.143281E+03 0.362E-02 2.27 0.0 T 2 -143.2812020 0.913759E-07 0.223E-02 2.27 1.0 T 3 -143.2811934 0.862847E-05 0.259E-02 2.28 1.0 T 4 -143.2812029 -0.947002E-05 0.651E-03 2.27 1.5 T 5 -143.2812032 -0.336904E-06 0.193E-03 2.27 4.9 T 6 -143.2812033 -0.668581E-07 0.760E-04 2.27 12.4 T 7 -143.2812033 -0.687805E-08 0.679E-04 2.27 13.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.063 sec * total energy : -141.5725071 Eh change -0.1013271E-03 Eh gradient norm : 0.0027847 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0508303 α lambda -0.4403805E-04 maximum displ.: 0.0210116 α in ANC's #24, #1, #2, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -143.2817304 -0.143282E+03 0.716E-03 2.27 0.0 T 2 -143.2817302 0.149276E-06 0.729E-03 2.27 1.3 T 3 -143.2817305 -0.272164E-06 0.443E-03 2.27 2.1 T 4 -143.2817305 -0.437524E-07 0.199E-03 2.27 4.7 T 5 -143.2817306 -0.426409E-07 0.875E-04 2.27 10.8 T 6 -143.2817306 -0.103963E-07 0.560E-04 2.27 16.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.063 sec * total energy : -141.5725447 Eh change -0.3760755E-04 Eh gradient norm : 0.0015389 Eh/α predicted -0.2209157E-04 ( -41.26%) displ. norm : 0.3509812 α lambda -0.1524571E-03 maximum displ.: 0.1367231 α in ANC's #24, #1, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -143.2829053 -0.143283E+03 0.441E-02 2.28 0.0 T 2 -143.2828965 0.883785E-05 0.394E-02 2.28 1.0 T 3 -143.2829082 -0.117659E-04 0.348E-02 2.28 1.0 T 4 -143.2829136 -0.535967E-05 0.148E-02 2.28 1.0 T 5 -143.2829187 -0.512420E-05 0.727E-03 2.28 1.3 T 6 -143.2829198 -0.113840E-05 0.257E-03 2.28 3.7 T 7 -143.2829199 -0.446803E-07 0.249E-03 2.28 3.8 T 8 -143.2829201 -0.191849E-06 0.151E-03 2.28 6.3 T 9 -143.2829202 -0.112449E-06 0.102E-03 2.28 9.2 T 10 -143.2829202 -0.169226E-07 0.850E-04 2.28 11.1 T 11 -143.2829202 -0.134152E-07 0.249E-04 2.28 38.0 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.063 sec * total energy : -141.5725767 Eh change -0.3195404E-04 Eh gradient norm : 0.0064004 Eh/α predicted -0.8040223E-04 ( 151.62%) displ. norm : 0.1093065 α lambda -0.1556376E-03 maximum displ.: 0.0383848 α in ANC's #1, #24, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -143.2823507 -0.143282E+03 0.178E-02 2.27 0.0 T 2 -143.2823472 0.357997E-05 0.271E-02 2.27 1.0 T 3 -143.2823538 -0.666435E-05 0.800E-03 2.27 1.2 T 4 -143.2823530 0.851405E-06 0.783E-03 2.27 1.2 T 5 -143.2823539 -0.909618E-06 0.409E-03 2.27 2.3 T 6 -143.2823541 -0.180431E-06 0.555E-04 2.27 17.0 T 7 -143.2823541 0.430816E-09 0.608E-04 2.27 15.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.063 sec * total energy : -141.5726561 Eh change -0.7939080E-04 Eh gradient norm : 0.0051005 Eh/α predicted -0.7875934E-04 ( -0.80%) displ. norm : 0.0469114 α lambda -0.6906678E-04 maximum displ.: 0.0205038 α in ANC's #30, #27, #45, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -143.2820571 -0.143282E+03 0.911E-03 2.27 0.0 T 2 -143.2820565 0.562695E-06 0.115E-02 2.27 1.0 T 3 -143.2820577 -0.114337E-05 0.480E-03 2.27 2.0 T 4 -143.2820577 0.217076E-07 0.336E-03 2.27 2.8 T 5 -143.2820577 -0.845599E-07 0.137E-03 2.27 6.9 T 6 -143.2820578 -0.332227E-07 0.655E-04 2.27 14.4 T 7 -143.2820578 -0.260354E-08 0.563E-04 2.27 16.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.5727077 Eh change -0.5164142E-04 Eh gradient norm : 0.0023414 Eh/α predicted -0.3461055E-04 ( -32.98%) displ. norm : 0.1414798 α lambda -0.7403478E-04 maximum displ.: 0.0582093 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -143.2814820 -0.143281E+03 0.148E-02 2.27 0.0 T 2 -143.2814816 0.438885E-06 0.139E-02 2.27 1.0 T 3 -143.2814822 -0.663474E-06 0.101E-02 2.27 1.0 T 4 -143.2814825 -0.241145E-06 0.442E-03 2.27 2.1 T 5 -143.2814826 -0.174135E-06 0.143E-03 2.27 6.6 T 6 -143.2814827 -0.279611E-07 0.887E-04 2.27 10.7 T 7 -143.2814827 -0.747707E-08 0.748E-04 2.27 12.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.063 sec * total energy : -141.5727627 Eh change -0.5496372E-04 Eh gradient norm : 0.0015254 Eh/α predicted -0.3778615E-04 ( -31.25%) displ. norm : 0.3675477 α lambda -0.7070293E-04 maximum displ.: 0.1518566 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -143.2804462 -0.143280E+03 0.346E-02 2.28 0.0 T 2 -143.2804461 0.984486E-07 0.235E-02 2.27 1.0 T 3 -143.2804422 0.395147E-05 0.318E-02 2.28 1.0 T 4 -143.2804470 -0.488459E-05 0.396E-03 2.28 2.4 T 5 -143.2804472 -0.154936E-06 0.179E-03 2.28 5.3 T 6 -143.2804472 -0.358983E-07 0.115E-03 2.28 8.2 T 7 -143.2804472 -0.132836E-07 0.107E-03 2.28 8.9 T 8 -143.2804473 -0.218523E-07 0.644E-04 2.28 14.7 T 9 -143.2804473 -0.123708E-07 0.504E-04 2.28 18.7 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.063 sec * total energy : -141.5728315 Eh change -0.6881486E-04 Eh gradient norm : 0.0038129 Eh/α predicted -0.3749167E-04 ( -45.52%) displ. norm : 0.1922181 α lambda -0.5143540E-04 maximum displ.: 0.0811861 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -143.2807897 -0.143281E+03 0.175E-02 2.28 0.0 T 2 -143.2807896 0.470314E-07 0.117E-02 2.28 1.0 T 3 -143.2807885 0.115363E-05 0.166E-02 2.28 1.0 T 4 -143.2807898 -0.135214E-05 0.182E-03 2.28 5.2 T 5 -143.2807898 -0.239233E-07 0.747E-04 2.28 12.6 T 6 -143.2807898 -0.321077E-08 0.443E-04 2.28 21.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.063 sec * total energy : -141.5728766 Eh change -0.4512713E-04 Eh gradient norm : 0.0030524 Eh/α predicted -0.2666826E-04 ( -40.90%) displ. norm : 0.3634211 α lambda -0.9677483E-04 maximum displ.: 0.1577406 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -143.2816428 -0.143282E+03 0.327E-02 2.28 0.0 T 2 -143.2816422 0.500740E-06 0.239E-02 2.28 1.0 T 3 -143.2816401 0.216411E-05 0.291E-02 2.28 1.0 T 4 -143.2816434 -0.326666E-05 0.480E-03 2.28 2.0 T 5 -143.2816435 -0.133376E-06 0.138E-03 2.28 6.9 T 6 -143.2816435 -0.127647E-07 0.928E-04 2.28 10.2 T 7 -143.2816435 -0.983957E-08 0.606E-04 2.28 15.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.5729504 Eh change -0.7378287E-04 Eh gradient norm : 0.0014926 Eh/α predicted -0.5478010E-04 ( -25.75%) displ. norm : 0.5194805 α lambda -0.6481360E-04 maximum displ.: 0.2325148 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -143.2820420 -0.143282E+03 0.453E-02 2.29 0.0 T 2 -143.2820413 0.661212E-06 0.331E-02 2.29 1.0 T 3 -143.2820383 0.302730E-05 0.393E-02 2.29 1.0 T 4 -143.2820430 -0.477308E-05 0.505E-03 2.29 1.9 T 5 -143.2820432 -0.156492E-06 0.168E-03 2.29 5.6 T 6 -143.2820432 -0.240396E-07 0.114E-03 2.29 8.3 T 7 -143.2820432 -0.218654E-07 0.896E-04 2.29 10.5 T 8 -143.2820432 -0.105423E-07 0.698E-04 2.29 13.5 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.063 sec * total energy : -141.5730151 Eh change -0.6470726E-04 Eh gradient norm : 0.0020980 Eh/α predicted -0.3629439E-04 ( -43.91%) displ. norm : 0.1725901 α lambda -0.3877193E-04 maximum displ.: 0.0798985 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -143.2829918 -0.143283E+03 0.148E-02 2.29 0.0 T 2 -143.2829919 -0.566908E-07 0.981E-03 2.29 1.0 T 3 -143.2829914 0.500347E-06 0.127E-02 2.29 1.0 T 4 -143.2829921 -0.673112E-06 0.144E-03 2.29 6.6 T 5 -143.2829921 -0.244407E-07 0.111E-03 2.29 8.5 T 6 -143.2829921 -0.185159E-07 0.781E-04 2.29 12.1 T 7 -143.2829921 -0.160125E-07 0.639E-04 2.29 14.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.5730481 Eh change -0.3299275E-04 Eh gradient norm : 0.0018415 Eh/α predicted -0.1996542E-04 ( -39.49%) displ. norm : 0.5170928 α lambda -0.7194171E-04 maximum displ.: 0.2370542 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -143.2829361 -0.143283E+03 0.460E-02 2.29 0.0 T 2 -143.2829358 0.296802E-06 0.288E-02 2.29 1.0 T 3 -143.2829222 0.135887E-04 0.377E-02 2.30 1.0 T 4 -143.2829374 -0.151893E-04 0.606E-03 2.29 1.6 T 5 -143.2829377 -0.285930E-06 0.234E-03 2.29 4.0 T 6 -143.2829378 -0.737905E-07 0.146E-03 2.29 6.5 T 7 -143.2829378 -0.471879E-07 0.129E-03 2.29 7.3 T 8 -143.2829378 -0.311381E-07 0.847E-04 2.29 11.2 T 9 -143.2829379 -0.252976E-07 0.558E-04 2.29 16.9 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.063 sec * total energy : -141.5731249 Eh change -0.7680622E-04 Eh gradient norm : 0.0013868 Eh/α predicted -0.4025212E-04 ( -47.59%) displ. norm : 0.3450869 α lambda -0.4082488E-04 maximum displ.: 0.1550412 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -143.2828180 -0.143283E+03 0.314E-02 2.30 0.0 T 2 -143.2828177 0.304264E-06 0.196E-02 2.30 1.0 T 3 -143.2828099 0.774723E-05 0.231E-02 2.30 1.0 T 4 -143.2828187 -0.876775E-05 0.350E-03 2.30 2.7 T 5 -143.2828188 -0.101050E-06 0.153E-03 2.30 6.2 T 6 -143.2828188 -0.459895E-07 0.103E-03 2.30 9.2 T 7 -143.2828189 -0.336970E-07 0.865E-04 2.30 10.9 T 8 -143.2828189 -0.143739E-07 0.653E-04 2.30 14.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.063 sec * total energy : -141.5731717 Eh change -0.4680141E-04 Eh gradient norm : 0.0015268 Eh/α predicted -0.2149604E-04 ( -54.07%) displ. norm : 0.3261692 α lambda -0.4037859E-04 maximum displ.: 0.1442172 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -143.2823588 -0.143282E+03 0.322E-02 2.30 0.0 T 2 -143.2823586 0.173884E-06 0.198E-02 2.30 1.0 T 3 -143.2823506 0.803697E-05 0.234E-02 2.30 1.0 T 4 -143.2823594 -0.877876E-05 0.319E-03 2.30 3.0 T 5 -143.2823594 -0.630377E-07 0.126E-03 2.30 7.5 T 6 -143.2823595 -0.357987E-07 0.559E-04 2.30 16.9 T 7 -143.2823595 -0.334299E-08 0.507E-04 2.30 18.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.5732169 Eh change -0.4522681E-04 Eh gradient norm : 0.0014464 Eh/α predicted -0.2114494E-04 ( -53.25%) displ. norm : 0.2913466 α lambda -0.3447220E-04 maximum displ.: 0.1240584 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -143.2824136 -0.143282E+03 0.290E-02 2.30 0.0 T 2 -143.2824136 0.597182E-07 0.176E-02 2.30 1.0 T 3 -143.2824060 0.759384E-05 0.196E-02 2.31 1.0 T 4 -143.2824143 -0.826104E-05 0.375E-03 2.30 2.5 T 5 -143.2824144 -0.141448E-06 0.129E-03 2.30 7.3 T 6 -143.2824144 -0.198478E-07 0.882E-04 2.30 10.7 T 7 -143.2824144 -0.174245E-07 0.595E-04 2.30 15.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.5732510 Eh change -0.3409829E-04 Eh gradient norm : 0.0009736 Eh/α predicted -0.1788687E-04 ( -47.54%) displ. norm : 0.2188478 α lambda -0.2168553E-04 maximum displ.: 0.1039116 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -143.2816858 -0.143282E+03 0.227E-02 2.31 0.0 T 2 -143.2816859 -0.876633E-07 0.137E-02 2.31 1.0 T 3 -143.2816828 0.303438E-05 0.145E-02 2.31 1.0 T 4 -143.2816861 -0.325630E-05 0.271E-03 2.31 3.5 T 5 -143.2816862 -0.868529E-07 0.103E-03 2.31 9.2 T 6 -143.2816862 -0.217481E-07 0.558E-04 2.31 16.9 T 7 -143.2816862 -0.644067E-08 0.440E-04 2.31 21.5 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.5732727 Eh change -0.2164289E-04 Eh gradient norm : 0.0011647 Eh/α predicted -0.1107469E-04 ( -48.83%) displ. norm : 0.1870335 α lambda -0.2131103E-04 maximum displ.: 0.0805032 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -143.2823703 -0.143282E+03 0.174E-02 2.31 0.0 T 2 -143.2823703 0.331061E-07 0.108E-02 2.31 1.0 T 3 -143.2823680 0.224406E-05 0.126E-02 2.31 1.0 T 4 -143.2823706 -0.253773E-05 0.313E-03 2.31 3.0 T 5 -143.2823706 -0.660243E-07 0.946E-04 2.31 10.0 T 6 -143.2823706 -0.169624E-07 0.480E-04 2.31 19.7 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.063 sec * total energy : -141.5732944 Eh change -0.2169734E-04 Eh gradient norm : 0.0010340 Eh/α predicted -0.1082426E-04 ( -50.11%) displ. norm : 0.2228441 α lambda -0.2102427E-04 maximum displ.: 0.1092162 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -143.2820138 -0.143282E+03 0.206E-02 2.31 0.0 T 2 -143.2820135 0.352882E-06 0.137E-02 2.31 1.0 T 3 -143.2820115 0.196580E-05 0.152E-02 2.31 1.0 T 4 -143.2820142 -0.272049E-05 0.344E-03 2.31 2.7 T 5 -143.2820143 -0.669108E-07 0.105E-03 2.31 9.0 T 6 -143.2820143 -0.219790E-07 0.409E-04 2.31 23.1 T 7 -143.2820143 -0.105760E-08 0.347E-04 2.31 27.2 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -141.5733153 Eh change -0.2091399E-04 Eh gradient norm : 0.0011664 Eh/α predicted -0.1074588E-04 ( -48.62%) displ. norm : 0.1596683 α lambda -0.1310725E-04 maximum displ.: 0.0807741 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -143.2822783 -0.143282E+03 0.142E-02 2.31 0.0 T 2 -143.2822781 0.201047E-06 0.985E-03 2.31 1.0 T 3 -143.2822775 0.636857E-06 0.105E-02 2.32 1.0 T 4 -143.2822785 -0.107770E-05 0.264E-03 2.31 3.6 T 5 -143.2822786 -0.354484E-07 0.878E-04 2.31 10.8 T 6 -143.2822786 -0.164584E-07 0.407E-04 2.31 23.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.063 sec * total energy : -141.5733281 Eh change -0.1285923E-04 Eh gradient norm : 0.0006674 Eh/α predicted -0.6628898E-05 ( -48.45%) displ. norm : 0.1184688 α lambda -0.7144452E-05 maximum displ.: 0.0635998 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -143.2822874 -0.143282E+03 0.108E-02 2.32 0.0 T 2 -143.2822872 0.134296E-06 0.773E-03 2.32 1.2 T 3 -143.2822869 0.344678E-06 0.848E-03 2.32 1.1 T 4 -143.2822875 -0.632309E-06 0.213E-03 2.32 4.4 T 5 -143.2822875 -0.398132E-07 0.857E-04 2.32 11.0 T 6 -143.2822876 -0.114301E-07 0.518E-04 2.32 18.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.063 sec * total energy : -141.5733354 Eh change -0.7234442E-05 Eh gradient norm : 0.0005053 Eh/α predicted -0.3598020E-05 ( -50.27%) displ. norm : 0.0882446 α lambda -0.5133027E-05 maximum displ.: 0.0482875 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -143.2825974 -0.143283E+03 0.961E-03 2.32 0.0 T 2 -143.2825973 0.464101E-07 0.626E-03 2.32 1.5 T 3 -143.2825967 0.642121E-06 0.808E-03 2.32 1.2 T 4 -143.2825975 -0.766080E-06 0.161E-03 2.32 5.9 T 5 -143.2825975 -0.236515E-07 0.588E-04 2.32 16.1 T 6 -143.2825975 -0.735449E-08 0.333E-04 2.32 28.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.063 sec * total energy : -141.5733405 Eh change -0.5136145E-05 Eh gradient norm : 0.0005816 Eh/α predicted -0.2577686E-05 ( -49.81%) displ. norm : 0.0792311 α lambda -0.3672143E-05 maximum displ.: 0.0446444 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -143.2824688 -0.143282E+03 0.857E-03 2.32 0.0 T 2 -143.2824688 -0.128368E-07 0.530E-03 2.32 1.8 T 3 -143.2824685 0.333894E-06 0.741E-03 2.32 1.3 T 4 -143.2824688 -0.366378E-06 0.614E-04 2.32 15.4 T 5 -143.2824688 -0.416273E-08 0.419E-04 2.32 22.6 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.063 sec * total energy : -141.5733443 Eh change -0.3762019E-05 Eh gradient norm : 0.0004433 Eh/α predicted -0.1846177E-05 ( -50.93%) displ. norm : 0.0593759 α lambda -0.2639604E-05 maximum displ.: 0.0346288 α in ANC's #1, #2, #13, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 42 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0162077 Eh -10.1705 kcal/mol total RMSD : 0.8558649 a0 0.4529 Å total power (kW/mol): -1.0131736 (step) -5.1337 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.289 sec optimizer setup ... 0 min, 0.001 sec ( 0.017%) model hessian ... 0 min, 0.553 sec ( 6.669%) ANC generation ... 0 min, 0.026 sec ( 0.308%) coordinate transformation ... 0 min, 0.004 sec ( 0.044%) single point calculation ... 0 min, 7.610 sec ( 91.805%) optimization log ... 0 min, 0.024 sec ( 0.289%) hessian update ... 0 min, 0.005 sec ( 0.055%) rational function ... 0 min, 0.019 sec ( 0.226%) ================ final structure: ================ 112 xtb: 6.5.1 (b24c23e) N -2.69410087010054 -3.64442785815605 2.67114337333121 C -1.89823219264626 -4.59473539245954 1.89958711682231 C -2.25279648384041 -6.02902669858944 2.28019302657168 N -3.66725607017342 -6.05565095110849 2.63717068864380 C -4.49898889009657 -5.93673584834588 1.44670314963184 C -5.88314100520013 -5.47519763585793 1.88522905227771 N -5.80019807527472 -4.65615335150359 3.09358607550940 Mo -4.03863325872507 -4.33833862179592 3.92044288454887 N -3.21402246945814 -5.66991767444554 5.07532833218246 C -3.35621041534598 -7.08828593760092 4.78948245316153 C -4.00392301979884 -7.24723236562112 3.41171593082903 H -3.97842689072135 -7.58553821378675 5.54809407712417 H -2.38182067892255 -7.59251268211850 4.78658312204134 H -5.09164649114058 -7.30557127256584 3.51071820445130 H -3.65076152875250 -8.16202923224918 2.91450145673718 H -6.32349273743165 -4.90978651920682 1.05585421169223 H -6.52749542117294 -6.34927153584494 2.05673521386050 H -4.06023219507273 -5.18636034166023 0.78420179803417 H -4.55669429268273 -6.88771939535238 0.89787520912920 H -0.82620621498479 -4.45901014264352 2.08176677308503 H -2.06365113507294 -4.44500637517086 0.82241875498540 H -1.65847878919407 -6.33135115845533 3.14537613680352 H -2.03219193298398 -6.72035570227039 1.45439304533527 C -2.50065477661789 -2.25619093680710 2.18132682068740 C -1.06638825526578 -1.96905076978319 1.67751636841311 C 0.03916168246406 -2.05162371775568 2.73249181426738 C 1.41531210389068 -1.93384108707521 2.07490166452171 C 2.55144657100834 -2.17069980011567 3.05456005253238 Cl 2.60843956994969 -3.88888926902451 3.56288129103230 C -2.85420038727043 -1.23860028129431 3.27714694448884 C -2.89856680052963 0.20617068088537 2.77938420382409 C -3.93302854370936 0.34324040458632 1.66713298009515 C -3.62070120957605 -0.61674233135102 0.52454179366573 C -3.50700909958461 -2.05776397072433 1.01890033738814 C -7.16606464284052 -4.35918837848645 3.58724185733255 C -7.70737635153120 -5.59079893191883 4.37182742049129 C -6.91143817110499 -5.93293233740170 5.62849284391257 C -7.11563054309529 -7.37821293292855 6.09397243896416 C -8.54383339953684 -7.62377246185089 6.55621613615599 Cl -8.71989057377147 -9.30208258121011 7.19099255566719 C -7.21952424068745 -3.13190502848957 4.51314295238591 C -6.92643156254962 -1.82676003426807 3.77442338131138 C -7.93032886601365 -1.58912084281432 2.65349177766385 C -7.89813155405801 -2.77594787459690 1.69923699188130 C -8.19905290091956 -4.05977142240938 2.46829754848651 C -2.59373741803834 -5.35497941296975 6.38288373281213 C -3.75024177860422 -5.18297958364037 7.39933214039585 C -3.39146301946882 -4.64154729637591 8.78218628102547 C -4.64156898744569 -4.52482178205365 9.65549193118204 C -4.32829552158181 -4.00337913837351 11.04749269290488 Cl -3.30837926058269 -5.16576511303033 11.97046742461416 C -1.62667363084577 -6.44481835754401 6.89283427975653 C -0.29269625641036 -6.39294011001453 6.15229837003112 C 0.48617085173891 -5.13791713523734 6.56376507789037 C -0.46893424972937 -4.02483258854768 7.00672191610302 C -1.77033414284103 -4.05273443018452 6.20589939900613 H -0.82105313167135 -2.62857450124506 0.84504927435899 H -1.05987029214490 -0.96023517600278 1.27014429832143 H -0.01175428573025 -2.99093919747863 3.28439843611133 H -0.07028845521376 -1.24119116842122 3.45296266416060 H 1.50249056576447 -2.64805852927661 1.25302635472439 H 1.53968214768071 -0.93124268097395 1.65901583063530 H 2.43117885016414 -1.58429265883475 3.96511261153637 H 3.52025809703951 -1.95960643048518 2.60189097020576 H -3.85136568999280 -1.47598071636084 3.64591200798016 H -2.15536753972204 -1.33861332691789 4.10829161555954 H -1.92281095966957 0.53613711558650 2.42285903555719 H -3.17261044129569 0.85443852209207 3.61417005841411 H -3.94924422942994 1.36867162047720 1.29302637008247 H -4.92329260803148 0.11952562074993 2.06895203754175 H -2.69404462349515 -0.31432914380756 0.03419728983709 H -4.41247547251743 -0.56375257513015 -0.22645351132442 H -3.22826976688297 -2.69177185616036 0.17357739118234 H -4.48591971266714 -2.38827535750423 1.38992627685925 H -8.74193186314213 -5.38355052774378 4.64276486771694 H -7.72085995107975 -6.45780060500800 3.70802263912182 H -7.19481837484034 -5.26314973827938 6.43998730240058 H -5.84223884221228 -5.77587813781686 5.41889990595125 H -6.44360367485810 -7.58781332560250 6.92774371194227 H -6.88048294422324 -8.07706212765532 5.28906160679804 H -9.25923048023567 -7.53282235955829 5.74152309188317 H -8.81911407903695 -6.95596328353942 7.37137476165200 H -6.51944108918233 -3.25545685943873 5.33839110668945 H -8.22565298281187 -3.07896222296731 4.93269827710011 H -6.95111453428411 -0.99598362153889 4.48198273166879 H -5.92234306798804 -1.88680394753040 3.34465069990163 H -7.69113291764040 -0.66725023243588 2.12006773456344 H -8.93395123636438 -1.48051238524494 3.07065461764087 H -6.91319638952238 -2.82668198843424 1.23012853139888 H -8.63997514570222 -2.64640319662855 0.90842811494020 H -8.31296891946912 -4.90150293679576 1.78631427642194 H -9.16582986306358 -3.93051776387846 2.95874460701757 H -4.47888608170769 -4.50373486304538 6.94488230537115 H -4.22728863633657 -6.15775104473617 7.52760156477747 H -2.68982433510009 -5.30441580876592 9.28763819620526 H -2.93065567960852 -3.65785597907833 8.69574065656010 H -5.12670159252912 -5.49855513965789 9.73935239060439 H -5.34932396350819 -3.82931625221694 9.19902800603106 H -3.76636314252046 -3.07098414459563 11.01010554980228 H -5.23503644593788 -3.86794604540124 11.63578376329570 H -2.07398953152475 -7.43560773380511 6.84221102439594 H -1.42965176572987 -6.25663306228922 7.94660697889477 H -0.46404536546755 -6.37424340192431 5.07422359453197 H 0.29398270127432 -7.28630730691450 6.37370508994145 H 1.16621357077978 -5.37244029464256 7.38473406969601 H 1.09695054888088 -4.79917083965247 5.72644991785797 H 0.01236230807383 -3.05521154377673 6.86792795711848 H -0.68689332946734 -4.12433834752121 8.06950141349770 H -2.37880521703527 -3.19315502340791 6.48523006354559 H -1.52129809165239 -3.95031439484519 5.14246528047542 N -4.33417885344446 -3.06119379039710 5.03475376921323 H -4.48517676997866 -2.30949352393477 5.70253930394411 Bond Distances (Angstroems) --------------------------- N1-C2=1.4601 N1-Mo8=1.9621 N1-C24=1.4848 C2-N1=1.4601 C2-C3=1.5257 C2-H20=1.0958 C2-H21=1.1000 C3-C2=1.5257 C3-N4=1.4591 C3-H22=1.0923 C3-H23=1.0993 N4-C3=1.4591 N4-C5=1.4571 N4-Mo8=2.1757 N4-C11=1.4605 C5-N4=1.4571 C5-C6=1.5235 C5-H18=1.0929 C5-H19=1.0995 C6-C5=1.5235 C6-N7=1.4621 C6-H16=1.0961 C6-H17=1.0994 N7-C6=1.4621 N7-Mo8=1.9718 N7-C35=1.4824 Mo8-N1=1.9621 Mo8-N4=2.1757 Mo8-N7=1.9718 Mo8-N9=1.9460 Mo8-N111=1.7205 N9-Mo8=1.9460 N9-C10=1.4539 N9-C46=1.4811 C10-N9=1.4539 C10-C11=1.5307 C10-H12=1.1000 C10-H13=1.0971 C11-N4=1.4605 C11-C10=1.5307 C11-H14=1.0938 C11-H15=1.0995 H12-C10=1.1000 H13-C10=1.0971 H14-C11=1.0938 H15-C11=1.0995 H16-C6=1.0961 H17-C6=1.0994 H18-C5=1.0929 H19-C5=1.0995 H20-C2=1.0958 H21-C2=1.1000 H22-C3=1.0923 H23-C3=1.0993 C24-N1=1.4848 C24-C25=1.5471 C24-C30=1.5367 C24-C34=1.5503 C25-C24=1.5471 C25-C26=1.5304 C25-H57=1.0900 C25-H58=1.0880 C26-C25=1.5304 C26-C27=1.5297 C26-H59=1.0906 C26-H60=1.0899 C27-C26=1.5297 C27-C28=1.5188 C27-H61=1.0923 C27-H62=1.0925 C28-C27=1.5188 C28-Cl29=1.7927 C28-H63=1.0897 C28-H64=1.0900 Cl29-C28=1.7927 C30-C24=1.5367 C30-C31=1.5288 C30-H65=1.0893 C30-H66=1.0905 C31-C30=1.5288 C31-C32=1.5251 C31-H67=1.0900 C31-H68=1.0919 C32-C31=1.5251 C32-C33=1.5247 C32-H69=1.0917 C32-H70=1.0918 C33-C32=1.5247 C33-C34=1.5277 C33-H71=1.0911 C33-H72=1.0926 C34-C24=1.5503 C34-C33=1.5277 C34-H73=1.0928 C34-H74=1.0978 C35-N7=1.4824 C35-C36=1.5574 C35-C41=1.5383 C35-C45=1.5520 C36-C35=1.5574 C36-C37=1.5264 C36-H75=1.0893 C36-H76=1.0920 C37-C36=1.5264 C37-C38=1.5321 C37-H77=1.0897 C37-H78=1.1008 C38-C37=1.5321 C38-C39=1.5211 C38-H79=1.0912 C38-H80=1.0916 C39-C38=1.5211 C39-Cl40=1.8030 C39-H81=1.0880 C39-H82=1.0891 Cl40-C39=1.8030 C41-C35=1.5383 C41-C42=1.5281 C41-H83=1.0892 C41-H84=1.0914 C42-C41=1.5281 C42-C43=1.5234 C42-H85=1.0915 C42-H86=1.0938 C43-C42=1.5234 C43-C44=1.5232 C43-H87=1.0916 C43-H88=1.0923 C44-C43=1.5232 C44-C45=1.5265 C44-H89=1.0921 C44-H90=1.0920 C45-C35=1.5520 C45-C44=1.5265 C45-H91=1.0893 C45-H92=1.0917 C46-N9=1.4811 C46-C47=1.5493 C46-C52=1.5437 C46-C56=1.5509 C47-C46=1.5493 C47-C48=1.5278 C47-H93=1.0949 C47-H94=1.0928 C48-C47=1.5278 C48-C49=1.5294 C48-H95=1.0896 C48-H96=1.0897 C49-C48=1.5294 C49-C50=1.5191 C49-H97=1.0911 C49-H98=1.0922 C50-C49=1.5191 C50-Cl51=1.8009 C50-H99=1.0893 C50-H100=1.0893 Cl51-C50=1.8009 C52-C46=1.5437 C52-C53=1.5266 C52-H101=1.0883 C52-H102=1.0884 C53-C52=1.5266 C53-C54=1.5333 C53-H103=1.0918 C53-H104=1.0915 C54-C53=1.5333 C54-C55=1.5321 C54-H105=1.0915 C54-H106=1.0904 C55-C54=1.5321 C55-C56=1.5283 C55-H107=1.0914 C55-H108=1.0895 C56-C46=1.5509 C56-C55=1.5283 C56-H109=1.0896 C56-H110=1.0970 H57-C25=1.0900 H58-C25=1.0880 H59-C26=1.0906 H60-C26=1.0899 H61-C27=1.0923 H62-C27=1.0925 H63-C28=1.0897 H64-C28=1.0900 H65-C30=1.0893 H66-C30=1.0905 H67-C31=1.0900 H68-C31=1.0919 H69-C32=1.0917 H70-C32=1.0918 H71-C33=1.0911 H72-C33=1.0926 H73-C34=1.0928 H74-C34=1.0978 H75-C36=1.0893 H76-C36=1.0920 H77-C37=1.0897 H78-C37=1.1008 H79-C38=1.0912 H80-C38=1.0916 H81-C39=1.0880 H82-C39=1.0891 H83-C41=1.0892 H84-C41=1.0914 H85-C42=1.0915 H86-C42=1.0938 H87-C43=1.0916 H88-C43=1.0923 H89-C44=1.0921 H90-C44=1.0920 H91-C45=1.0893 H92-C45=1.0917 H93-C47=1.0949 H94-C47=1.0928 H95-C48=1.0896 H96-C48=1.0897 H97-C49=1.0911 H98-C49=1.0922 H99-C50=1.0893 H100-C50=1.0893 H101-C52=1.0883 H102-C52=1.0884 H103-C53=1.0918 H104-C53=1.0915 H105-C54=1.0915 H106-C54=1.0904 H107-C55=1.0914 H108-C55=1.0895 H109-C56=1.0896 H110-C56=1.0970 N111-Mo8=1.7205 N111-H112=1.0168 H112-N111=1.0168 C H Rav=1.0923 sigma=0.0033 Rmin=1.0880 Rmax=1.1008 66 C C Rav=1.5324 sigma=0.0102 Rmin=1.5188 Rmax=1.5574 33 N H Rav=1.0168 sigma=0.0000 Rmin=1.0168 Rmax=1.0168 1 N C Rav=1.4668 sigma=0.0115 Rmin=1.4539 Rmax=1.4848 9 Cl C Rav=1.7989 sigma=0.0044 Rmin=1.7927 Rmax=1.8030 3 Mo N Rav=1.9552 sigma=0.1443 Rmin=1.7205 Rmax=2.1757 5 selected bond angles (degree) -------------------- Mo8-N1-C2=118.67 C24-N1-C2=111.30 C24-N1-Mo8=129.05 C3-C2-N1=110.69 H20-C2-N1=111.39 H20-C2-C3=107.60 H21-C2-N1=110.30 H21-C2-C3=109.71 H21-C2-H20=107.04 N4-C3-C2=107.67 H22-C3-C2=109.35 H22-C3-N4=109.19 H23-C3-C2=110.93 H23-C3-N4=111.52 H23-C3-H22=108.16 C5-N4-C3=110.61 Mo8-N4-C3=107.18 Mo8-N4-C5=108.66 C11-N4-C3=111.60 C11-N4-C5=111.61 C11-N4-Mo8=106.97 C6-C5-N4=107.95 H18-C5-N4=108.79 H18-C5-C6=109.34 H19-C5-N4=111.54 H19-C5-C6=110.98 H19-C5-H18=108.20 N7-C6-C5=110.86 H16-C6-C5=107.67 H16-C6-N7=111.05 H17-C6-C5=109.67 H17-C6-N7=110.47 H17-C6-H16=107.02 Mo8-N7-C6=119.18 C35-N7-C6=109.58 C35-N7-Mo8=130.63 N4-Mo8-N1= 77.68 N7-Mo8-N1=113.72 N7-Mo8-N4= 77.17 N9-Mo8-N1=109.24 N9-Mo8-N4= 74.79 N9-Mo8-N7=121.14 N111-Mo8-N1=105.52 N111-Mo8-N4=175.73 N111-Mo8-N7=103.76 N111-Mo8-N9=101.32 C10-N9-Mo8=120.63 C46-N9-Mo8=123.77 C46-N9-C10=114.96 C11-C10-N9=108.64 H12-C10-N9=111.15 H12-C10-C11=109.54 H13-C10-N9=111.22 H13-C10-C11=109.01 H13-C10-H12=107.24 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=357.64 C3-C2-N1-C24=187.96 H20-C2-N1-Mo8=237.97 H20-C2-N1-C24= 68.29 H21-C2-N1-Mo8=119.25 H21-C2-N1-C24=309.57 N4-C3-C2-N1= 32.34 N4-C3-C2-H20=154.27 N4-C3-C2-H21=270.39 H22-C3-C2-N1=273.83 H22-C3-C2-H20= 35.76 H22-C3-C2-H21=151.87 H23-C3-C2-N1=154.62 H23-C3-C2-H20=276.55 H23-C3-C2-H21= 32.66 C5-N4-C3-C2= 73.41 C5-N4-C3-H22=192.03 C5-N4-C3-H23=311.50 Mo8-N4-C3-C2=315.10 Mo8-N4-C3-H22= 73.72 Mo8-N4-C3-H23=193.20 C11-N4-C3-C2=198.30 C11-N4-C3-H22=316.92 C11-N4-C3-H23= 76.39 C6-C5-N4-C3=199.92 C6-C5-N4-Mo8=317.32 C6-C5-N4-C11= 75.04 H18-C5-N4-C3=318.48 H18-C5-N4-Mo8= 75.87 H18-C5-N4-C11=193.59 H19-C5-N4-C3= 77.75 H19-C5-N4-Mo8=195.15 H19-C5-N4-C11=312.86 N7-C6-C5-N4= 29.78 N7-C6-C5-H18=271.58 N7-C6-C5-H19=152.30 H16-C6-C5-N4=151.43 H16-C6-C5-H18= 33.23 H16-C6-C5-H19=273.95 H17-C6-C5-N4=267.54 H17-C6-C5-H18=149.34 H17-C6-C5-H19= 30.05 Mo8-N7-C6-C5=358.78 Mo8-N7-C6-H16=239.14 Mo8-N7-C6-H17=120.56 C35-N7-C6-C5=186.76 C35-N7-C6-H16= 67.12 C35-N7-C6-H17=308.54 N4-Mo8-N1-C2=342.19 N4-Mo8-N1-C24=149.77 N7-Mo8-N1-C2=272.32 N7-Mo8-N1-C24= 79.91 N9-Mo8-N1-C2= 51.04 N9-Mo8-N1-C24=218.63 N111-Mo8-N1-C2=159.27 N111-Mo8-N1-C24=326.86 N1-Mo8-N4-C3= 35.12 N1-Mo8-N4-C5=275.56 N1-Mo8-N4-C11=154.93 N7-Mo8-N4-C3=153.28 N7-Mo8-N4-C5= 33.72 N7-Mo8-N4-C11=273.09 N9-Mo8-N4-C3=280.98 N9-Mo8-N4-C5=161.42 N9-Mo8-N4-C11= 40.79 N111-Mo8-N4-C3=256.27 N111-Mo8-N4-C5=136.71 N111-Mo8-N4-C11= 16.08 N1-Mo8-N7-C6= 52.62 N1-Mo8-N7-C35=222.70 N4-Mo8-N7-C6=342.44 N4-Mo8-N7-C35=152.52 N9-Mo8-N7-C6=279.31 N9-Mo8-N7-C35= 89.39 N111-Mo8-N7-C6=166.72 N111-Mo8-N7-C35=336.80 C10-N9-Mo8-N1=261.58 C10-N9-Mo8-N4=332.37 C10-N9-Mo8-N7= 36.70 C10-N9-Mo8-N111=150.55 C46-N9-Mo8-N1= 91.22 C46-N9-Mo8-N4=162.01 C46-N9-Mo8-N7=226.34 C46-N9-Mo8-N111=340.19 C11-C10-N9-Mo8= 9.02 C11-C10-N9-C46=180.18 H12-C10-N9-Mo8=248.42 H12-C10-N9-C46= 59.59 H13-C10-N9-Mo8=129.00 H13-C10-N9-C46=300.17 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 271 : : # atomic orbitals 267 : : # shells 161 : : # electrons 262 : : 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 -143.2824688 -0.143282E+03 0.360E-04 2.32 0.0 T 2 -143.2824688 0.130564E-08 0.532E-04 2.32 17.8 T 3 -143.2824688 -0.405723E-08 0.249E-04 2.32 37.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0630127 -28.9260 ... ... ... ... 125 2.0000 -0.4182905 -11.3823 126 2.0000 -0.4169286 -11.3452 127 2.0000 -0.4131918 -11.2435 128 2.0000 -0.4115918 -11.2000 129 2.0000 -0.3919083 -10.6644 130 2.0000 -0.3877774 -10.5520 131 2.0000 -0.3695635 -10.0563 (HOMO) 132 -0.2844481 -7.7402 (LUMO) 133 -0.2748840 -7.4800 134 -0.2129302 -5.7941 135 -0.1975095 -5.3745 136 -0.1692504 -4.6055 ... ... ... 267 2.1750431 59.1859 ------------------------------------------------------------- HL-Gap 0.0851155 Eh 2.3161 eV Fermi-level -0.3270058 Eh -8.8983 eV SCC (total) 0 d, 0 h, 0 min, 0.124 sec SCC setup ... 0 min, 0.003 sec ( 2.293%) Dispersion ... 0 min, 0.002 sec ( 2.010%) classical contributions ... 0 min, 0.000 sec ( 0.216%) integral evaluation ... 0 min, 0.013 sec ( 10.302%) iterations ... 0 min, 0.041 sec ( 33.118%) molecular gradient ... 0 min, 0.063 sec ( 50.820%) printout ... 0 min, 0.001 sec ( 1.200%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.573344287274 Eh :: :: total w/o Gsasa/hb -141.535458841795 Eh :: :: gradient norm 0.000441963586 Eh/a0 :: :: HOMO-LUMO gap 2.316109377069 eV :: ::.................................................:: :: SCC energy -143.282468849466 Eh :: :: -> isotropic ES 0.149520420028 Eh :: :: -> anisotropic ES 0.006570662659 Eh :: :: -> anisotropic XC 0.076482856897 Eh :: :: -> dispersion -0.149687980095 Eh :: :: -> Gsolv -0.089667628601 Eh :: :: -> Gelec -0.051782183121 Eh :: :: -> Gsasa -0.042409325351 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.699223548445 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00044 estimated CPU time 76.02 min estimated wall time 6.34 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 12.53 14.39 18.92 21.24 22.88 29.05 eigval : 31.03 36.91 40.48 48.52 59.44 64.79 eigval : 73.17 79.33 82.22 85.72 94.32 95.30 eigval : 102.73 108.70 115.89 125.55 136.98 140.36 eigval : 146.69 158.28 161.43 165.31 172.61 182.90 eigval : 190.38 195.01 210.08 218.61 219.23 229.64 eigval : 236.18 239.36 247.68 253.45 254.78 260.00 eigval : 263.10 265.51 267.95 284.06 290.98 292.25 eigval : 310.48 317.89 329.25 344.47 348.39 353.09 eigval : 361.28 363.45 368.54 373.51 383.96 387.04 eigval : 396.76 397.37 418.82 429.60 437.55 442.16 eigval : 444.13 458.25 464.84 474.71 484.52 503.28 eigval : 510.21 528.97 532.93 543.30 550.49 576.17 eigval : 587.14 599.62 625.64 635.57 646.90 663.24 eigval : 667.58 732.01 734.61 748.00 771.23 783.75 eigval : 784.63 788.87 798.68 800.17 802.02 811.67 eigval : 819.11 820.92 825.50 845.67 845.86 864.29 eigval : 867.85 869.65 877.81 884.39 888.69 895.37 eigval : 900.80 908.64 911.25 929.77 939.65 944.67 eigval : 945.68 951.39 957.56 963.23 967.81 970.07 eigval : 972.28 978.72 985.73 987.27 988.44 994.52 eigval : 1007.41 1008.44 1009.34 1013.43 1020.13 1037.63 eigval : 1046.06 1052.07 1053.84 1057.31 1059.42 1060.57 eigval : 1064.70 1073.13 1076.48 1080.43 1082.45 1089.06 eigval : 1090.51 1092.69 1095.83 1099.47 1099.81 1105.48 eigval : 1108.37 1108.92 1112.52 1113.90 1115.85 1119.14 eigval : 1123.20 1124.63 1138.40 1142.63 1143.88 1150.41 eigval : 1151.48 1154.60 1157.29 1158.75 1163.80 1164.71 eigval : 1164.75 1174.58 1176.72 1180.19 1194.00 1204.29 eigval : 1206.30 1210.42 1215.20 1222.04 1226.38 1227.24 eigval : 1231.17 1237.07 1238.30 1242.67 1246.37 1247.38 eigval : 1248.86 1249.40 1251.07 1251.65 1253.21 1255.56 eigval : 1256.25 1257.91 1261.96 1268.55 1270.30 1276.56 eigval : 1277.94 1284.41 1290.68 1295.50 1301.96 1309.87 eigval : 1312.80 1322.85 1326.79 1329.09 1331.25 1331.53 eigval : 1332.52 1333.37 1335.20 1337.55 1338.36 1339.84 eigval : 1344.28 1345.35 1346.27 1346.75 1347.80 1349.22 eigval : 1349.78 1351.51 1354.11 1357.09 1361.46 1365.41 eigval : 1365.67 1366.73 1428.21 1428.79 1434.18 1458.68 eigval : 1460.49 1464.02 1464.19 1465.11 1467.05 1469.69 eigval : 1470.95 1471.70 1473.85 1479.32 1480.46 1481.67 eigval : 1482.31 1482.73 1483.72 1486.12 1488.58 1489.43 eigval : 1491.69 1494.65 1496.82 1499.03 1502.37 1504.83 eigval : 1506.84 1509.16 1528.70 1532.23 1533.68 2857.38 eigval : 2863.40 2865.52 2869.26 2893.01 2893.85 2897.48 eigval : 2901.75 2906.27 2910.70 2921.56 2925.60 2940.05 eigval : 2949.27 2956.68 2959.64 2961.89 2964.26 2964.61 eigval : 2965.78 2966.35 2967.13 2969.07 2971.06 2971.81 eigval : 2973.67 2974.48 2975.42 2976.39 2976.96 2977.39 eigval : 2977.56 2977.86 2981.04 2981.52 2981.72 2982.04 eigval : 2982.44 2983.74 2984.43 2985.11 2986.00 2987.71 eigval : 2988.20 2988.64 2990.00 2990.16 2991.53 2991.98 eigval : 2993.39 2993.83 2998.46 2999.86 3000.96 3002.15 eigval : 3002.92 3004.27 3005.75 3006.25 3006.96 3008.28 eigval : 3009.22 3011.23 3012.12 3031.36 3033.14 3362.29 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0630137 -28.9261 ... ... ... ... 119 2.0000 -0.4249728 -11.5641 120 2.0000 -0.4241613 -11.5420 121 2.0000 -0.4230638 -11.5122 122 2.0000 -0.4220234 -11.4838 123 2.0000 -0.4216477 -11.4736 124 2.0000 -0.4207283 -11.4486 125 2.0000 -0.4182911 -11.3823 126 2.0000 -0.4169289 -11.3452 127 2.0000 -0.4131921 -11.2435 128 2.0000 -0.4115924 -11.2000 129 2.0000 -0.3919088 -10.6644 130 2.0000 -0.3877778 -10.5520 131 2.0000 -0.3695641 -10.0564 (HOMO) 132 -0.2844483 -7.7402 (LUMO) 133 -0.2748843 -7.4800 134 -0.2129304 -5.7941 135 -0.1975098 -5.3745 136 -0.1692605 -4.6058 137 -0.1663119 -4.5256 138 -0.1629154 -4.4332 139 -0.1027338 -2.7955 140 -0.0499572 -1.3594 141 -0.0266143 -0.7242 142 -0.0227886 -0.6201 ... ... ... 267 2.1750427 59.1859 ------------------------------------------------------------- HL-Gap 0.0851158 Eh 2.3161 eV Fermi-level -0.3270062 Eh -8.8983 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.268 26.941 7.709 2 6 C 3.851 0.010 20.370 6.419 3 6 C 3.867 -0.009 20.692 6.468 4 7 N 3.558 -0.121 23.627 7.219 5 6 C 3.851 -0.010 20.713 6.473 6 6 C 3.843 0.008 20.415 6.427 7 7 N 2.670 -0.261 26.770 7.684 8 42 Mo 4.960 0.644 355.122 38.759 9 7 N 2.678 -0.271 27.011 7.719 10 6 C 3.839 0.011 20.371 6.421 11 6 C 3.867 -0.011 20.728 6.474 12 1 H 0.923 0.058 2.221 2.330 13 1 H 0.924 0.059 2.206 2.323 14 1 H 0.924 0.082 1.957 2.188 15 1 H 0.923 0.063 2.169 2.303 16 1 H 0.924 0.065 2.139 2.287 17 1 H 0.923 0.048 2.347 2.396 18 1 H 0.924 0.078 1.998 2.210 19 1 H 0.923 0.061 2.189 2.314 20 1 H 0.924 0.069 2.096 2.264 21 1 H 0.923 0.045 2.384 2.414 22 1 H 0.924 0.078 2.002 2.213 23 1 H 0.923 0.060 2.202 2.320 24 6 C 3.867 0.078 19.238 6.237 25 6 C 3.806 -0.076 21.950 6.669 26 6 C 3.801 -0.063 21.711 6.634 27 6 C 3.829 -0.065 21.714 6.630 28 6 C 3.714 0.033 20.145 6.413 29 17 Cl 0.914 -0.240 106.740 15.806 30 6 C 3.813 -0.082 22.060 6.685 31 6 C 3.804 -0.062 21.680 6.629 32 6 C 3.805 -0.064 21.720 6.635 33 6 C 3.803 -0.060 21.648 6.624 34 6 C 3.809 -0.063 21.702 6.631 35 6 C 3.865 0.076 19.282 6.244 36 6 C 3.807 -0.080 22.020 6.680 37 6 C 3.800 -0.069 21.815 6.650 38 6 C 3.826 -0.064 21.714 6.631 39 6 C 3.713 0.027 20.246 6.429 40 17 Cl 0.912 -0.254 107.204 15.840 41 6 C 3.814 -0.080 22.009 6.677 42 6 C 3.805 -0.060 21.652 6.624 43 6 C 3.806 -0.061 21.664 6.626 44 6 C 3.805 -0.056 21.577 6.613 45 6 C 3.814 -0.072 21.860 6.655 46 6 C 3.894 0.077 19.244 6.236 47 6 C 3.806 -0.076 21.950 6.670 48 6 C 3.801 -0.065 21.738 6.638 49 6 C 3.825 -0.068 21.784 6.642 50 6 C 3.713 0.030 20.199 6.422 51 17 Cl 0.909 -0.251 107.109 15.833 52 6 C 3.809 -0.071 21.848 6.654 53 6 C 3.803 -0.053 21.524 6.605 54 6 C 3.804 -0.062 21.687 6.630 55 6 C 3.802 -0.060 21.655 6.625 56 6 C 3.816 -0.074 21.909 6.662 57 1 H 0.925 0.041 2.429 2.437 58 1 H 0.925 0.061 2.191 2.315 59 1 H 0.924 0.052 2.296 2.369 60 1 H 0.925 0.050 2.325 2.384 61 1 H 0.924 0.055 2.260 2.351 62 1 H 0.924 0.057 2.238 2.340 63 1 H 0.925 0.071 2.076 2.253 64 1 H 0.925 0.060 2.197 2.318 65 1 H 0.925 0.080 1.983 2.202 66 1 H 0.924 0.058 2.221 2.330 67 1 H 0.925 0.044 2.395 2.420 68 1 H 0.924 0.040 2.453 2.449 69 1 H 0.924 0.034 2.525 2.485 70 1 H 0.924 0.041 2.435 2.440 71 1 H 0.924 0.039 2.457 2.451 72 1 H 0.924 0.037 2.484 2.465 73 1 H 0.924 0.034 2.531 2.488 74 1 H 0.924 0.054 2.271 2.357 75 1 H 0.925 0.053 2.283 2.363 76 1 H 0.924 0.045 2.378 2.411 77 1 H 0.925 0.060 2.199 2.319 78 1 H 0.923 0.076 2.019 2.222 79 1 H 0.924 0.059 2.205 2.322 80 1 H 0.924 0.056 2.242 2.342 81 1 H 0.925 0.078 1.996 2.209 82 1 H 0.925 0.077 2.007 2.215 83 1 H 0.925 0.067 2.122 2.278 84 1 H 0.924 0.057 2.235 2.338 85 1 H 0.924 0.041 2.439 2.442 86 1 H 0.924 0.058 2.219 2.330 87 1 H 0.924 0.035 2.523 2.484 88 1 H 0.924 0.038 2.472 2.459 89 1 H 0.924 0.039 2.464 2.455 90 1 H 0.924 0.035 2.520 2.483 91 1 H 0.925 0.038 2.481 2.463 92 1 H 0.924 0.049 2.331 2.387 93 1 H 0.924 0.065 2.146 2.291 94 1 H 0.924 0.049 2.337 2.391 95 1 H 0.925 0.053 2.288 2.366 96 1 H 0.925 0.052 2.300 2.372 97 1 H 0.924 0.060 2.195 2.317 98 1 H 0.924 0.062 2.173 2.305 99 1 H 0.925 0.074 2.041 2.234 100 1 H 0.925 0.069 2.094 2.263 101 1 H 0.925 0.040 2.454 2.450 102 1 H 0.925 0.059 2.215 2.327 103 1 H 0.924 0.032 2.564 2.504 104 1 H 0.924 0.030 2.583 2.513 105 1 H 0.924 0.028 2.608 2.526 106 1 H 0.924 0.039 2.464 2.455 107 1 H 0.924 0.040 2.448 2.447 108 1 H 0.925 0.044 2.391 2.418 109 1 H 0.925 0.064 2.149 2.292 110 1 H 0.924 0.076 2.016 2.221 111 7 N 1.717 -0.452 32.752 8.464 112 1 H 0.860 0.187 1.175 1.698 Mol. C6AA /au·bohr⁶ : 116670.859606 Mol. C8AA /au·bohr⁸ : 3099450.850294 Mol. α(0) /au : 518.447702 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 3.349 -- 8 Mo 1.105 2 C 0.999 24 C 0.959 2 6 C 3.984 -- 1 N 0.999 3 C 0.985 21 H 0.948 20 H 0.946 3 6 C 3.969 -- 2 C 0.985 4 N 0.970 23 H 0.964 22 H 0.944 4 7 N 3.438 -- 11 C 0.972 5 C 0.971 3 C 0.970 8 Mo 0.359 5 6 C 3.969 -- 6 C 0.985 4 N 0.971 19 H 0.963 18 H 0.947 6 6 C 3.985 -- 7 N 0.999 5 C 0.985 17 H 0.948 16 H 0.948 7 7 N 3.360 -- 8 Mo 1.112 6 C 0.999 35 C 0.968 8 42 Mo 7.222 -- 111 N 2.179 9 N 1.113 7 N 1.112 1 N 1.105 4 N 0.359 9 7 N 3.359 -- 8 Mo 1.113 10 C 1.003 46 C 0.962 10 6 C 3.984 -- 9 N 1.003 11 C 0.982 13 H 0.949 12 H 0.948 11 6 C 3.970 -- 10 C 0.982 4 N 0.972 15 H 0.964 14 H 0.944 12 1 H 0.996 -- 10 C 0.948 13 1 H 0.996 -- 10 C 0.949 14 1 H 0.992 -- 11 C 0.944 15 1 H 0.994 -- 11 C 0.964 16 1 H 0.995 -- 6 C 0.948 17 1 H 0.997 -- 6 C 0.948 18 1 H 0.993 -- 5 C 0.947 19 1 H 0.995 -- 5 C 0.963 20 1 H 0.994 -- 2 C 0.946 21 1 H 0.997 -- 2 C 0.948 22 1 H 0.993 -- 3 C 0.944 23 1 H 0.995 -- 3 C 0.964 24 6 C 3.972 -- 25 C 0.975 30 C 0.975 34 C 0.960 1 N 0.959 25 6 C 3.990 -- 26 C 1.006 24 C 0.975 57 H 0.969 58 H 0.962 26 6 C 3.993 -- 25 C 1.006 27 C 1.005 60 H 0.973 59 H 0.963 27 6 C 3.990 -- 28 C 1.017 26 C 1.005 61 H 0.973 62 H 0.966 28 6 C 3.924 -- 27 C 1.017 64 H 0.980 63 H 0.978 29 Cl 0.930 29 17 Cl 0.980 -- 28 C 0.930 30 6 C 3.991 -- 31 C 1.005 24 C 0.975 66 H 0.958 65 H 0.916 31 6 C 3.995 -- 32 C 1.009 30 C 1.005 68 H 0.976 67 H 0.971 32 6 C 3.997 -- 33 C 1.009 31 C 1.009 69 H 0.977 70 H 0.974 33 6 C 3.996 -- 32 C 1.009 34 C 1.007 72 H 0.975 71 H 0.973 34 6 C 3.990 -- 33 C 1.007 73 H 0.970 24 C 0.960 74 H 0.941 35 6 C 3.973 -- 41 C 0.974 45 C 0.970 7 N 0.968 36 C 0.956 36 6 C 3.990 -- 37 C 1.009 75 H 0.971 76 H 0.963 35 C 0.956 37 6 C 3.990 -- 36 C 1.009 38 C 0.999 77 H 0.972 78 H 0.902 38 6 C 3.990 -- 39 C 1.014 37 C 0.999 80 H 0.973 79 H 0.973 39 6 C 3.912 -- 38 C 1.014 82 H 0.977 81 H 0.977 40 Cl 0.927 40 17 Cl 0.967 -- 39 C 0.927 41 6 C 3.993 -- 42 C 1.004 35 C 0.974 84 H 0.970 83 H 0.931 42 6 C 3.994 -- 43 C 1.010 41 C 1.004 85 H 0.976 86 H 0.934 43 6 C 3.997 -- 42 C 1.010 44 C 1.009 87 H 0.976 88 H 0.975 44 6 C 3.997 -- 43 C 1.009 45 C 1.008 90 H 0.976 89 H 0.966 45 6 C 3.992 -- 44 C 1.008 91 H 0.971 92 H 0.971 35 C 0.970 46 6 C 3.972 -- 52 C 0.978 56 C 0.965 9 N 0.962 47 C 0.960 47 6 C 3.991 -- 48 C 1.007 94 H 0.969 46 C 0.960 93 H 0.933 48 6 C 3.993 -- 47 C 1.007 49 C 1.005 96 H 0.972 95 H 0.968 49 6 C 3.989 -- 50 C 1.018 48 C 1.005 97 H 0.974 98 H 0.965 50 6 C 3.919 -- 49 C 1.018 100 H 0.979 99 H 0.977 51 Cl 0.926 51 17 Cl 0.971 -- 50 C 0.926 52 6 C 3.993 -- 53 C 1.008 46 C 0.978 101 H 0.969 102 H 0.963 53 6 C 3.997 -- 52 C 1.008 54 C 1.004 104 H 0.979 103 H 0.969 54 6 C 3.996 -- 55 C 1.005 53 C 1.004 105 H 0.981 106 H 0.978 55 6 C 3.995 -- 56 C 1.007 54 C 1.005 107 H 0.976 108 H 0.974 56 6 C 3.991 -- 55 C 1.007 46 C 0.965 109 H 0.951 110 H 0.922 57 1 H 0.998 -- 25 C 0.969 58 1 H 0.996 -- 25 C 0.962 59 1 H 0.997 -- 26 C 0.963 60 1 H 0.997 -- 26 C 0.973 61 1 H 0.997 -- 27 C 0.973 62 1 H 0.997 -- 27 C 0.966 63 1 H 0.995 -- 28 C 0.978 64 1 H 0.996 -- 28 C 0.980 65 1 H 0.992 -- 30 C 0.916 66 1 H 0.996 -- 30 C 0.958 67 1 H 0.997 -- 31 C 0.971 68 1 H 0.998 -- 31 C 0.976 69 1 H 0.998 -- 32 C 0.977 70 1 H 0.998 -- 32 C 0.974 71 1 H 0.997 -- 33 C 0.973 72 1 H 0.997 -- 33 C 0.975 73 1 H 0.999 -- 34 C 0.970 74 1 H 0.996 -- 34 C 0.941 75 1 H 0.996 -- 36 C 0.971 76 1 H 0.997 -- 36 C 0.963 77 1 H 0.996 -- 37 C 0.972 78 1 H 0.993 -- 37 C 0.902 79 1 H 0.996 -- 38 C 0.973 80 1 H 0.997 -- 38 C 0.973 81 1 H 0.994 -- 39 C 0.977 82 1 H 0.994 -- 39 C 0.977 83 1 H 0.995 -- 41 C 0.931 84 1 H 0.996 -- 41 C 0.970 85 1 H 0.998 -- 42 C 0.976 86 1 H 0.996 -- 42 C 0.934 87 1 H 0.998 -- 43 C 0.976 88 1 H 0.997 -- 43 C 0.975 89 1 H 0.998 -- 44 C 0.966 90 1 H 0.998 -- 44 C 0.976 91 1 H 0.998 -- 45 C 0.971 92 1 H 0.997 -- 45 C 0.971 93 1 H 0.995 -- 47 C 0.933 94 1 H 0.997 -- 47 C 0.969 95 1 H 0.996 -- 48 C 0.968 96 1 H 0.997 -- 48 C 0.972 97 1 H 0.996 -- 49 C 0.974 98 1 H 0.996 -- 49 C 0.965 99 1 H 0.994 -- 50 C 0.977 100 1 H 0.995 -- 50 C 0.979 101 1 H 0.998 -- 52 C 0.969 102 1 H 0.996 -- 52 C 0.963 103 1 H 0.999 -- 53 C 0.969 104 1 H 0.998 -- 53 C 0.979 105 1 H 0.999 -- 54 C 0.981 106 1 H 0.998 -- 54 C 0.978 107 1 H 0.998 -- 55 C 0.976 108 1 H 0.996 -- 55 C 0.974 109 1 H 0.995 -- 56 C 0.951 110 1 H 0.993 -- 56 C 0.922 111 7 N 3.393 -- 8 Mo 2.179 112 H 0.916 112 1 H 0.964 -- 111 N 0.916 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -7.923 -6.583 5.097 full: -7.633 -7.630 5.077 30.317 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 39.424 79.944 4.996 -70.772 -23.386 -44.420 q+dip: 29.191 94.226 18.090 -71.917 -35.516 -47.281 full: 28.285 93.817 19.918 -70.777 -37.090 -48.203 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 772.2706400 center of mass at/Å : -3.7416758 -4.3888644 4.6382810 moments of inertia/u·Å² : 0.7869855E+04 0.1028071E+05 0.1394435E+05 rotational constants/cm⁻¹ : 0.2142051E-02 0.1639734E-02 0.1208922E-02 * 107 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4600653 2 6 C 3 6 C 1.5257027 3 6 C 4 7 N 1.4590539 4 7 N 5 6 C 1.4570977 5 6 C 6 6 C 1.5235485 6 6 C 7 7 N 1.4621355 1 7 N 8 42 Mo 1.9621492 7 7 N 8 42 Mo 1.9717530 (max) 8 42 Mo 9 7 N 1.9459822 9 7 N 10 6 C 1.4538549 4 7 N 11 6 C 1.4605244 10 6 C 11 6 C 1.5306981 10 6 C 12 1 H 1.0999568 10 6 C 13 1 H 1.0971274 11 6 C 14 1 H 1.0937767 11 6 C 15 1 H 1.0994539 6 6 C 16 1 H 1.0961123 6 6 C 17 1 H 1.0993691 5 6 C 18 1 H 1.0929223 5 6 C 19 1 H 1.0995053 2 6 C 20 1 H 1.0958333 2 6 C 21 1 H 1.1000337 3 6 C 22 1 H 1.0923166 3 6 C 23 1 H 1.0993398 25 6 C 26 6 C 1.5303701 26 6 C 27 6 C 1.5297346 27 6 C 28 6 C 1.5187609 28 6 C 29 17 Cl 1.7927114 24 6 C 30 6 C 1.5366546 30 6 C 31 6 C 1.5287576 31 6 C 32 6 C 1.5251237 32 6 C 33 6 C 1.5246738 33 6 C 34 6 C 1.5276976 36 6 C 37 6 C 1.5263621 37 6 C 38 6 C 1.5320582 38 6 C 39 6 C 1.5210958 39 6 C 40 17 Cl 1.8029594 35 6 C 41 6 C 1.5383028 41 6 C 42 6 C 1.5280752 42 6 C 43 6 C 1.5234075 43 6 C 44 6 C 1.5232195 44 6 C 45 6 C 1.5265029 9 7 N 46 6 C 1.4810946 47 6 C 48 6 C 1.5277949 48 6 C 49 6 C 1.5293963 49 6 C 50 6 C 1.5191146 50 6 C 51 17 Cl 1.8009035 46 6 C 52 6 C 1.5437005 52 6 C 53 6 C 1.5266240 53 6 C 54 6 C 1.5333043 54 6 C 55 6 C 1.5321208 55 6 C 56 6 C 1.5283119 25 6 C 57 1 H 1.0900287 25 6 C 58 1 H 1.0879814 (min) 26 6 C 59 1 H 1.0906453 26 6 C 60 1 H 1.0898893 27 6 C 61 1 H 1.0923305 27 6 C 62 1 H 1.0925350 28 6 C 63 1 H 1.0896990 28 6 C 64 1 H 1.0899843 30 6 C 65 1 H 1.0893466 30 6 C 66 1 H 1.0904915 31 6 C 67 1 H 1.0899944 31 6 C 68 1 H 1.0918877 32 6 C 69 1 H 1.0916630 32 6 C 70 1 H 1.0918471 33 6 C 71 1 H 1.0911389 33 6 C 72 1 H 1.0925697 34 6 C 73 1 H 1.0928096 34 6 C 74 1 H 1.0977997 36 6 C 75 1 H 1.0893412 36 6 C 76 1 H 1.0920214 37 6 C 77 1 H 1.0896956 37 6 C 78 1 H 1.1008100 38 6 C 79 1 H 1.0912045 38 6 C 80 1 H 1.0915889 39 6 C 81 1 H 1.0880211 39 6 C 82 1 H 1.0891429 41 6 C 83 1 H 1.0892273 41 6 C 84 1 H 1.0913867 42 6 C 85 1 H 1.0915306 42 6 C 86 1 H 1.0938481 43 6 C 87 1 H 1.0916050 43 6 C 88 1 H 1.0922814 44 6 C 89 1 H 1.0921237 44 6 C 90 1 H 1.0920131 45 6 C 91 1 H 1.0893072 45 6 C 92 1 H 1.0917430 47 6 C 93 1 H 1.0949067 47 6 C 94 1 H 1.0927975 48 6 C 95 1 H 1.0895749 48 6 C 96 1 H 1.0897087 49 6 C 97 1 H 1.0911201 49 6 C 98 1 H 1.0922475 50 6 C 99 1 H 1.0892779 50 6 C 100 1 H 1.0893153 52 6 C 101 1 H 1.0882638 52 6 C 102 1 H 1.0884248 53 6 C 103 1 H 1.0917672 53 6 C 104 1 H 1.0914753 54 6 C 105 1 H 1.0915354 54 6 C 106 1 H 1.0903659 55 6 C 107 1 H 1.0913640 55 6 C 108 1 H 1.0894531 56 6 C 109 1 H 1.0895594 56 6 C 110 1 H 1.0969964 8 42 Mo 111 7 N 1.7205044 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 66 1.0923248 1.1008100 1.0879814 6 C 6 C 27 1.5281894 1.5437005 1.5187609 6 C 7 N 7 1.4619752 1.4810946 1.4538549 6 C 17 Cl 3 1.7988581 1.8029594 1.7927114 7 N 42 Mo 4 1.9000972 1.9717530 1.7205044 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 12.53 14.39 18.92 21.24 22.88 29.05 eigval : 31.03 36.91 40.48 48.52 59.44 64.79 eigval : 73.17 79.33 82.22 85.72 94.32 95.30 eigval : 102.73 108.70 115.89 125.55 136.98 140.36 eigval : 146.69 158.28 161.43 165.31 172.61 182.90 eigval : 190.38 195.01 210.08 218.61 219.23 229.64 eigval : 236.18 239.36 247.68 253.45 254.78 260.00 eigval : 263.10 265.51 267.95 284.06 290.98 292.25 eigval : 310.48 317.89 329.25 344.47 348.39 353.09 eigval : 361.28 363.45 368.54 373.51 383.96 387.04 eigval : 396.76 397.37 418.82 429.60 437.55 442.16 eigval : 444.13 458.25 464.84 474.71 484.52 503.28 eigval : 510.21 528.97 532.93 543.30 550.49 576.17 eigval : 587.14 599.62 625.64 635.57 646.90 663.24 eigval : 667.58 732.01 734.61 748.00 771.23 783.75 eigval : 784.63 788.87 798.68 800.17 802.02 811.67 eigval : 819.11 820.92 825.50 845.67 845.86 864.29 eigval : 867.85 869.65 877.81 884.39 888.69 895.37 eigval : 900.80 908.64 911.25 929.77 939.65 944.67 eigval : 945.68 951.39 957.56 963.23 967.81 970.07 eigval : 972.28 978.72 985.73 987.27 988.44 994.52 eigval : 1007.41 1008.44 1009.34 1013.43 1020.13 1037.63 eigval : 1046.06 1052.07 1053.84 1057.31 1059.42 1060.57 eigval : 1064.70 1073.13 1076.48 1080.43 1082.45 1089.06 eigval : 1090.51 1092.69 1095.83 1099.47 1099.81 1105.48 eigval : 1108.37 1108.92 1112.52 1113.90 1115.85 1119.14 eigval : 1123.20 1124.63 1138.40 1142.63 1143.88 1150.41 eigval : 1151.48 1154.60 1157.29 1158.75 1163.80 1164.71 eigval : 1164.75 1174.58 1176.72 1180.19 1194.00 1204.29 eigval : 1206.30 1210.42 1215.20 1222.04 1226.38 1227.24 eigval : 1231.17 1237.07 1238.30 1242.67 1246.37 1247.38 eigval : 1248.86 1249.40 1251.07 1251.65 1253.21 1255.56 eigval : 1256.25 1257.91 1261.96 1268.55 1270.30 1276.56 eigval : 1277.94 1284.41 1290.68 1295.50 1301.96 1309.87 eigval : 1312.80 1322.85 1326.79 1329.09 1331.25 1331.53 eigval : 1332.52 1333.37 1335.20 1337.55 1338.36 1339.84 eigval : 1344.28 1345.35 1346.27 1346.75 1347.80 1349.22 eigval : 1349.78 1351.51 1354.11 1357.09 1361.46 1365.41 eigval : 1365.67 1366.73 1428.21 1428.79 1434.18 1458.68 eigval : 1460.49 1464.02 1464.19 1465.11 1467.05 1469.69 eigval : 1470.95 1471.70 1473.85 1479.32 1480.46 1481.67 eigval : 1482.31 1482.73 1483.72 1486.12 1488.58 1489.43 eigval : 1491.69 1494.65 1496.82 1499.03 1502.37 1504.83 eigval : 1506.84 1509.16 1528.70 1532.23 1533.68 2857.38 eigval : 2863.40 2865.52 2869.26 2893.01 2893.85 2897.48 eigval : 2901.75 2906.27 2910.70 2921.56 2925.60 2940.05 eigval : 2949.27 2956.68 2959.64 2961.89 2964.26 2964.61 eigval : 2965.78 2966.35 2967.13 2969.07 2971.06 2971.81 eigval : 2973.67 2974.48 2975.42 2976.39 2976.96 2977.39 eigval : 2977.56 2977.86 2981.04 2981.52 2981.72 2982.04 eigval : 2982.44 2983.74 2984.43 2985.11 2986.00 2987.71 eigval : 2988.20 2988.64 2990.00 2990.16 2991.53 2991.98 eigval : 2993.39 2993.83 2998.46 2999.86 3000.96 3002.15 eigval : 3002.92 3004.27 3005.75 3006.25 3006.96 3008.28 eigval : 3009.22 3011.23 3012.12 3031.36 3033.14 3362.29 reduced masses (amu) 1: 22.52 2: 20.74 3: 23.07 4: 20.33 5: 21.10 6: 23.58 7: 27.89 8: 26.71 9: 22.06 10: 16.24 11: 23.15 12: 24.22 13: 24.13 14: 15.27 15: 20.57 16: 16.93 17: 15.52 18: 16.50 19: 18.92 20: 12.26 21: 13.75 22: 14.20 23: 12.68 24: 15.37 25: 16.47 26: 11.58 27: 15.36 28: 12.63 29: 17.62 30: 10.58 31: 14.18 32: 10.06 33: 8.83 34: 11.16 35: 12.10 36: 20.01 37: 16.45 38: 13.52 39: 24.89 40: 30.49 41: 14.15 42: 17.85 43: 13.43 44: 21.76 45: 13.00 46: 15.32 47: 18.87 48: 11.16 49: 14.94 50: 11.07 51: 11.29 52: 8.37 53: 9.58 54: 10.33 55: 12.26 56: 12.92 57: 15.02 58: 10.28 59: 13.12 60: 12.65 61: 14.82 62: 9.13 63: 9.38 64: 9.35 65: 11.81 66: 13.10 67: 10.70 68: 8.93 69: 10.32 70: 8.98 71: 10.20 72: 12.52 73: 10.57 74: 10.02 75: 8.87 76: 9.26 77: 9.39 78: 9.28 79: 9.87 80: 8.74 81: 10.24 82: 8.41 83: 8.86 84: 7.00 85: 10.68 86: 9.91 87: 8.50 88: 9.40 89: 9.23 90: 15.78 91: 15.81 92: 13.33 93: 4.28 94: 3.89 95: 9.37 96: 5.00 97: 2.76 98: 3.03 99: 9.48 100: 7.80 101: 3.72 102: 4.94 103: 4.72 104: 4.60 105: 5.38 106: 4.85 107: 5.39 108: 5.19 109: 5.94 110: 5.40 111: 5.07 112: 5.16 113: 5.46 114: 5.19 115: 7.78 116: 7.93 117: 8.30 118: 6.83 119: 6.77 120: 8.27 121: 6.47 122: 4.82 123: 7.91 124: 7.29 125: 7.48 126: 7.05 127: 7.23 128: 7.48 129: 6.67 130: 8.22 131: 7.90 132: 7.15 133: 9.98 134: 9.15 135: 20.27 136: 9.94 137: 8.37 138: 7.92 139: 7.41 140: 6.21 141: 7.08 142: 7.99 143: 6.57 144: 6.71 145: 6.71 146: 7.31 147: 6.19 148: 6.00 149: 4.36 150: 6.42 151: 7.03 152: 7.76 153: 7.31 154: 7.02 155: 6.50 156: 7.20 157: 6.11 158: 6.17 159: 6.36 160: 6.96 161: 8.03 162: 8.51 163: 8.86 164: 8.05 165: 5.47 166: 7.41 167: 7.12 168: 6.73 169: 6.10 170: 6.68 171: 7.51 172: 5.71 173: 6.85 174: 6.59 175: 5.94 176: 4.20 177: 4.27 178: 7.71 179: 4.84 180: 3.01 181: 5.93 182: 5.47 183: 4.12 184: 4.12 185: 3.46 186: 3.91 187: 5.34 188: 3.66 189: 3.56 190: 4.09 191: 4.99 192: 4.10 193: 3.58 194: 3.73 195: 4.11 196: 3.50 197: 4.02 198: 3.45 199: 3.15 200: 3.12 201: 3.90 202: 3.65 203: 2.33 204: 3.41 205: 2.80 206: 4.50 207: 3.54 208: 4.12 209: 3.80 210: 4.54 211: 4.04 212: 4.10 213: 4.31 214: 4.14 215: 4.15 216: 4.06 217: 4.47 218: 4.55 219: 4.26 220: 4.23 221: 4.39 222: 4.32 223: 4.24 224: 4.44 225: 4.44 226: 5.10 227: 4.61 228: 4.91 229: 4.55 230: 4.59 231: 4.47 232: 4.79 233: 4.27 234: 4.74 235: 4.92 236: 4.21 237: 2.00 238: 1.99 239: 2.03 240: 1.93 241: 1.91 242: 1.90 243: 1.92 244: 1.91 245: 1.88 246: 1.89 247: 1.90 248: 1.92 249: 2.01 250: 1.92 251: 1.91 252: 1.91 253: 1.93 254: 1.92 255: 1.93 256: 1.90 257: 1.80 258: 1.90 259: 1.84 260: 1.99 261: 1.93 262: 1.86 263: 1.91 264: 1.93 265: 1.89 266: 1.92 267: 1.79 268: 1.78 269: 1.78 270: 1.82 271: 1.74 272: 1.88 273: 1.84 274: 1.75 275: 1.74 276: 1.74 277: 1.76 278: 1.75 279: 1.56 280: 1.57 281: 1.60 282: 1.78 283: 1.78 284: 1.69 285: 1.92 286: 1.90 287: 1.67 288: 1.88 289: 1.73 290: 1.91 291: 1.81 292: 1.81 293: 1.91 294: 1.96 295: 1.87 296: 1.88 297: 1.87 298: 1.72 299: 1.69 300: 1.65 301: 1.89 302: 1.63 303: 1.70 304: 1.62 305: 1.65 306: 1.87 307: 1.80 308: 1.53 309: 1.65 310: 1.70 311: 1.87 312: 1.58 313: 1.80 314: 1.81 315: 1.58 316: 1.61 317: 1.60 318: 1.73 319: 1.74 320: 1.84 321: 1.74 322: 1.55 323: 1.67 324: 1.99 325: 1.68 326: 1.87 327: 1.58 328: 1.61 329: 1.68 330: 1.53 331: 1.61 332: 1.72 333: 1.68 334: 1.59 335: 1.52 336: 1.98 IR intensities (km·mol⁻¹) 1: 1.73 2: 1.40 3: 1.90 4: 0.36 5: 0.10 6: 0.61 7: 0.53 8: 1.05 9: 0.33 10: 1.94 11: 0.81 12: 2.11 13: 2.12 14: 1.47 15: 1.53 16: 0.11 17: 3.85 18: 0.84 19: 0.92 20: 2.73 21: 0.53 22: 0.09 23: 0.27 24: 0.22 25: 0.65 26: 0.44 27: 0.86 28: 0.90 29: 0.75 30: 0.08 31: 0.42 32: 0.12 33: 0.63 34: 1.49 35: 0.56 36: 1.25 37: 1.41 38: 0.87 39: 2.35 40: 2.88 41: 2.37 42: 3.97 43: 1.60 44: 6.88 45: 0.63 46: 2.03 47: 7.15 48: 1.67 49: 2.83 50: 4.46 51: 1.91 52: 2.36 53: 1.77 54: 5.82 55: 1.68 56: 3.88 57: 25.23 58: 11.34 59: 7.11 60: 24.11 61: 36.21 62: 0.74 63: 5.41 64: 11.28 65: 16.07 66: 17.08 67: 17.03 68: 4.78 69: 3.95 70: 0.49 71: 1.40 72: 7.63 73: 2.92 74: 3.66 75: 2.06 76: 6.94 77: 1.97 78: 4.61 79: 7.01 80: 14.75 81: 6.81 82: 6.98 83: 25.17 84: 1.75 85: 34.52 86: 10.36 87: 3.06 88: 3.04 89: 1.17 90: 0.80 91: 0.89 92: 2.73 93: 79.04 94: 77.92 95: 4.12 96: 13.52 97: 2.36 98: 10.65 99: 11.86 100: 10.23 101: 13.94 102: 9.01 103: 2.70 104: 21.26 105: 17.56 106: 4.06 107: 0.86 108: 7.64 109: 10.95 110: 4.19 111: 4.37 112: 1.48 113: 0.51 114: 2.56 115: 0.46 116: 5.89 117: 0.97 118: 12.77 119: 21.95 120: 7.09 121: 7.84 122: 5.29 123: 15.97 124: 6.60 125: 6.27 126: 17.60 127: 3.22 128: 7.06 129: 21.09 130: 60.03 131: 37.58 132: 19.46 133: 34.69 134: 10.31 135: 51.43 136: 18.16 137: 3.57 138: 12.13 139: 5.03 140: 1.22 141: 3.72 142: 0.71 143: 2.78 144: 6.58 145: 18.87 146: 10.05 147: 0.98 148: 1.65 149: 2.60 150: 3.88 151: 0.12 152: 4.99 153: 5.71 154: 6.87 155: 1.27 156: 11.20 157: 3.39 158: 5.66 159: 2.17 160: 6.11 161: 6.68 162: 18.93 163: 24.50 164: 4.16 165: 6.47 166: 19.53 167: 19.64 168: 11.18 169: 3.45 170: 2.04 171: 25.31 172: 7.08 173: 2.13 174: 23.09 175: 1.16 176: 16.05 177: 17.74 178: 23.81 179: 9.23 180: 0.87 181: 3.78 182: 3.01 183: 6.39 184: 3.52 185: 4.59 186: 1.98 187: 9.98 188: 6.82 189: 0.88 190: 14.75 191: 9.59 192: 16.54 193: 9.20 194: 15.43 195: 2.30 196: 4.22 197: 3.32 198: 5.63 199: 9.08 200: 2.73 201: 13.55 202: 8.64 203: 13.98 204: 1.73 205: 14.89 206: 9.19 207: 4.53 208: 17.67 209: 5.25 210: 8.45 211: 4.41 212: 5.68 213: 0.69 214: 3.73 215: 5.33 216: 3.68 217: 12.37 218: 15.30 219: 2.37 220: 3.35 221: 4.39 222: 1.62 223: 1.41 224: 7.32 225: 2.68 226: 2.16 227: 0.31 228: 3.16 229: 0.76 230: 2.46 231: 9.06 232: 3.90 233: 4.03 234: 2.51 235: 1.41 236: 2.56 237: 1.75 238: 2.68 239: 0.54 240: 1.16 241: 5.09 242: 4.91 243: 7.39 244: 0.26 245: 3.99 246: 1.03 247: 1.14 248: 1.60 249: 0.30 250: 1.81 251: 1.81 252: 0.27 253: 0.93 254: 1.60 255: 0.16 256: 0.91 257: 1.86 258: 1.01 259: 2.95 260: 0.17 261: 0.35 262: 0.73 263: 1.41 264: 0.70 265: 0.72 266: 0.69 267: 0.33 268: 0.15 269: 1.17 270: 41.72 271: 90.02 272: 54.46 273: 25.23 274: 14.25 275: 11.60 276:153.34 277: 63.82 278: 76.60 279: 96.21 280: 57.11 281: 44.73 282: 38.40 283: 21.03 284: 48.42 285: 38.58 286: 15.51 287: 27.99 288: 65.12 289: 15.32 290: 14.03 291: 26.15 292: 22.98 293: 26.86 294: 45.09 295: 6.36 296: 12.35 297: 22.87 298: 8.55 299: 8.23 300: 17.88 301: 76.99 302: 30.21 303: 29.17 304: 38.16 305: 0.83 306: 0.21 307:216.82 308: 17.07 309: 13.05 310: 42.00 311: 91.34 312:218.12 313: 36.36 314: 8.90 315: 22.49 316: 33.59 317: 97.68 318: 35.51 319: 19.33 320: 44.69 321: 15.50 322: 71.64 323: 23.44 324: 81.63 325: 16.52 326: 8.45 327: 84.15 328:100.43 329:111.08 330: 17.67 331:141.83 332:100.43 333: 37.93 334: 85.54 335: 73.73 336: 33.18 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 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174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 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 330 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 12.53 -2.25507 ( 0.39%) -1.46657 ( 99.61%) -1.46967 2 14.39 -2.17295 ( 0.68%) -1.42550 ( 99.32%) -1.43059 3 18.92 -2.01073 ( 2.01%) -1.34435 ( 97.99%) -1.35775 4 21.24 -1.94243 ( 3.15%) -1.31018 ( 96.85%) -1.33011 5 22.88 -1.89827 ( 4.20%) -1.28808 ( 95.80%) -1.31372 6 29.05 -1.75702 ( 10.23%) -1.21737 ( 89.77%) -1.27259 7 31.03 -1.71799 ( 12.92%) -1.19782 ( 87.08%) -1.26505 8 36.91 -1.61550 ( 22.90%) -1.14646 ( 77.10%) -1.25385 9 40.48 -1.56098 ( 30.05%) -1.11912 ( 69.95%) -1.25189 10 48.52 -1.45403 ( 47.00%) -1.06545 ( 53.00%) -1.24807 11 59.44 -1.33441 ( 66.64%) -1.00530 ( 33.36%) -1.22462 12 64.79 -1.28377 ( 73.81%) -0.97979 ( 26.19%) -1.20417 13 73.17 -1.21231 ( 82.10%) -0.94373 ( 17.90%) -1.16424 14 79.33 -1.16499 ( 86.37%) -0.91980 ( 13.63%) -1.13157 15 82.22 -1.14408 ( 87.97%) -0.90921 ( 12.03%) -1.11582 16 85.72 -1.11969 ( 89.63%) -0.89685 ( 10.37%) -1.09657 17 94.32 -1.06394 ( 92.68%) -0.86854 ( 7.32%) -1.04964 18 95.30 -1.05790 ( 92.96%) -0.86547 ( 7.04%) -1.04435 19 102.73 -1.01426 ( 94.69%) -0.84323 ( 5.31%) -1.00517 20 108.70 -0.98148 ( 95.72%) -0.82648 ( 4.28%) -0.97484 21 115.89 -0.94445 ( 96.65%) -0.80751 ( 3.35%) -0.93986 22 125.55 -0.89836 ( 97.55%) -0.78380 ( 2.45%) -0.89555 23 136.98 -0.84840 ( 98.26%) -0.75798 ( 1.74%) -0.84683 24 140.36 -0.83452 ( 98.42%) -0.75077 ( 1.58%) -0.83319 25 146.69 -0.80940 ( 98.67%) -0.73771 ( 1.33%) -0.80845 26 158.28 -0.76630 ( 99.01%) -0.71517 ( 0.99%) -0.76580 27 161.43 -0.75521 ( 99.09%) -0.70934 ( 0.91%) -0.75479 28 165.31 -0.74182 ( 99.17%) -0.70229 ( 0.83%) -0.74149 29 172.61 -0.71762 ( 99.30%) -0.68951 ( 0.70%) -0.71742 30 182.90 -0.68531 ( 99.44%) -0.67234 ( 0.56%) -0.68524 31 190.38 -0.66313 ( 99.53%) -0.66048 ( 0.47%) -0.66312 32 195.01 -0.64987 ( 99.57%) -0.65335 ( 0.43%) -0.64988 33 210.08 -0.60911 ( 99.68%) -0.63130 ( 0.32%) -0.60919 34 218.61 -0.58752 ( 99.73%) -0.61951 ( 0.27%) -0.58761 35 219.23 -0.58598 ( 99.73%) -0.61867 ( 0.27%) -0.58607 36 229.64 -0.56105 ( 99.78%) -0.60493 ( 0.22%) -0.56115 37 236.18 -0.54605 ( 99.80%) -0.59661 ( 0.20%) -0.54615 38 239.36 -0.53895 ( 99.81%) -0.59265 ( 0.19%) -0.53905 39 247.68 -0.52087 ( 99.83%) -0.58252 ( 0.17%) -0.52097 40 253.45 -0.50878 ( 99.85%) -0.57571 ( 0.15%) -0.50888 41 254.78 -0.50604 ( 99.85%) -0.57416 ( 0.15%) -0.50615 42 260.00 -0.49546 ( 99.86%) -0.56815 ( 0.14%) -0.49556 43 263.10 -0.48929 ( 99.87%) -0.56463 ( 0.13%) -0.48939 44 265.51 -0.48457 ( 99.87%) -0.56193 ( 0.13%) -0.48466 45 267.95 -0.47984 ( 99.88%) -0.55923 ( 0.12%) -0.47994 46 284.06 -0.44994 ( 99.90%) -0.54193 ( 0.10%) -0.45002 47 290.98 -0.43776 ( 99.91%) -0.53480 ( 0.09%) -0.43784 48 292.25 -0.43557 ( 99.91%) -0.53351 ( 0.09%) -0.43565 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.354E+23 28884.144 175.748 181.382 ROT 0.811E+08 888.752 2.981 39.172 INT 0.287E+31 29772.896 178.729 220.554 TR 0.208E+29 1481.254 4.968 45.790 TOT 31254.1503 183.6967 266.3443 1114.3845 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.498067E-01 0.103880E+01 0.126549E+00 0.912246E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -140.661097824822 Eh :: ::.................................................:: :: total energy -141.573344291398 Eh :: :: zero point energy 0.988988575747 Eh :: :: G(RRHO) w/o ZPVE -0.076742109171 Eh :: :: G(RRHO) contrib. 0.912246466576 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -141.573344291398 Eh | | TOTAL ENTHALPY -140.534549056880 Eh | | TOTAL FREE ENERGY -140.661097824822 Eh | | GRADIENT NORM 0.000438718077 Eh/α | | HOMO-LUMO GAP 2.316118407979 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:33.928 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 40.754 sec * cpu-time: 0 d, 0 h, 8 min, 2.522 sec * ratio c/w: 11.840 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.354 sec * cpu-time: 0 d, 0 h, 0 min, 4.201 sec * ratio c/w: 11.867 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.445 sec * cpu-time: 0 d, 0 h, 1 min, 39.239 sec * ratio c/w: 11.751 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 31.660 sec * cpu-time: 0 d, 0 h, 6 min, 16.405 sec * ratio c/w: 11.889 speedup