----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:45:51.691 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 237 : : # atomic orbitals 236 : : # shells 136 : : # electrons 244 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -133.1571825 -0.133157E+03 0.260E-05 0.18 0.0 T 2 -133.1571825 0.619593E-11 0.175E-05 0.18 611.6 T 3 -133.1571825 0.265601E-09 0.481E-05 0.18 222.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6911292 -18.8066 ... ... ... ... 116 2.0000 -0.3711094 -10.0984 117 2.0000 -0.3696582 -10.0589 118 2.0000 -0.3691692 -10.0456 119 2.0000 -0.3556457 -9.6776 120 2.0000 -0.3471848 -9.4474 121 2.0000 -0.3465919 -9.4312 122 1.9225 -0.3025539 -8.2329 (HOMO) 123 0.0529 -0.2960784 -8.0567 (LUMO) 124 0.0180 -0.2950345 -8.0283 125 0.0066 -0.2940775 -8.0023 126 -0.2615720 -7.1177 127 -0.2606731 -7.0933 ... ... ... 236 1.1558990 31.4536 ------------------------------------------------------------- HL-Gap 0.0064755 Eh 0.1762 eV Fermi-level -0.2995032 Eh -8.1499 eV SCC (total) 0 d, 0 h, 0 min, 0.130 sec SCC setup ... 0 min, 0.003 sec ( 2.599%) Dispersion ... 0 min, 0.002 sec ( 1.675%) classical contributions ... 0 min, 0.000 sec ( 0.349%) integral evaluation ... 0 min, 0.019 sec ( 14.492%) iterations ... 0 min, 0.060 sec ( 45.955%) molecular gradient ... 0 min, 0.044 sec ( 33.990%) printout ... 0 min, 0.001 sec ( 0.910%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -131.326049242851 Eh :: :: total w/o Gsasa/hb -131.284772294448 Eh :: :: gradient norm 0.116168950381 Eh/a0 :: :: HOMO-LUMO gap 0.176207521342 eV :: ::.................................................:: :: SCC energy -133.157182480248 Eh :: :: -> isotropic ES 0.164544566128 Eh :: :: -> anisotropic ES 0.029354341433 Eh :: :: -> anisotropic XC 0.111708938887 Eh :: :: -> dispersion -0.132714073190 Eh :: :: -> Gsolv -0.065399059218 Eh :: :: -> Gelec -0.024122110816 Eh :: :: -> Gsasa -0.045800828274 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.823650068476 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 261 : : ANC micro-cycles 20 : : degrees of freedom 255 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9579497766997850E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010079 0.010093 0.010236 0.010310 0.010376 0.010624 0.010709 0.010749 0.010870 0.011109 0.011517 Highest eigenvalues 2.067348 2.067718 2.070038 2.126748 2.127025 2.129309 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -133.1571825 -0.133157E+03 0.314E-05 0.18 0.0 T 2 -133.1571825 0.203249E-08 0.153E-04 0.18 70.1 T 3 -133.1571825 -0.196090E-08 0.321E-05 0.18 334.1 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.046 sec * total energy : -131.3260492 Eh change -0.1483613E-09 Eh gradient norm : 0.1161677 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3296127 α lambda -0.2162117E-01 maximum displ.: 0.1003301 α in ANC's #51, #136, #144, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -133.2435854 -0.133244E+03 0.229E-01 0.15 0.0 T 2 -133.2345589 0.902650E-02 0.453E-01 0.40 1.0 T 3 -133.2447130 -0.101542E-01 0.170E-01 0.18 1.0 T 4 -133.1946808 0.500323E-01 0.624E-01 0.06 1.0 T 5 -133.2435338 -0.488530E-01 0.123E-01 0.25 1.0 T 6 -133.2439570 -0.423207E-03 0.911E-02 0.22 1.0 T 7 -133.2442327 -0.275742E-03 0.726E-02 0.22 1.0 T 8 -133.2444506 -0.217823E-03 0.596E-02 0.20 1.0 T 9 -133.2445939 -0.143316E-03 0.498E-02 0.20 1.0 T 10 -133.2447478 -0.153957E-03 0.360E-02 0.19 1.0 T 11 -133.2448488 -0.100976E-03 0.233E-02 0.18 1.0 T 12 -133.2449012 -0.523985E-04 0.119E-02 0.17 1.0 T 13 -133.2449156 -0.144229E-04 0.573E-03 0.17 1.9 T 14 -133.2449187 -0.308282E-05 0.315E-03 0.17 3.4 T 15 -133.2449199 -0.120210E-05 0.920E-04 0.17 11.7 T 16 -133.2449200 -0.110325E-06 0.124E-04 0.17 86.4 T 17 -133.2449200 0.472426E-08 0.210E-04 0.17 51.1 T SCC iter. ... 0 min, 0.484 sec gradient ... 0 min, 0.048 sec * total energy : -131.3397829 Eh change -0.1373367E-01 Eh gradient norm : 0.0266948 Eh/α predicted -0.1198757E-01 ( -12.71%) displ. norm : 0.3435163 α lambda -0.4882407E-02 maximum displ.: 0.1434377 α in ANC's #51, #46, #31, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -133.2893397 -0.133289E+03 0.113E-01 0.14 0.0 T 2 -133.2871865 0.215323E-02 0.151E-01 0.27 1.0 T 3 -133.2769164 0.102700E-01 0.332E-01 0.10 1.0 T 4 -133.2893443 -0.124279E-01 0.760E-02 0.18 1.0 T 5 -133.2897438 -0.399472E-03 0.445E-02 0.16 1.0 T 6 -133.2896533 0.905066E-04 0.337E-02 0.17 1.0 T 7 -133.2897826 -0.129303E-03 0.122E-02 0.16 1.0 T 8 -133.2897927 -0.101635E-04 0.304E-03 0.16 3.5 T 9 -133.2897927 0.516003E-07 0.278E-03 0.16 3.9 T 10 -133.2897929 -0.242249E-06 0.142E-03 0.16 7.5 T 11 -133.2897931 -0.208591E-06 0.419E-04 0.16 25.6 T 12 -133.2897931 -0.804587E-08 0.267E-04 0.16 40.1 T SCC iter. ... 0 min, 0.371 sec gradient ... 0 min, 0.046 sec * total energy : -131.3428857 Eh change -0.3102736E-02 Eh gradient norm : 0.0107960 Eh/α predicted -0.2729293E-02 ( -12.04%) displ. norm : 0.3000510 α lambda -0.1459147E-02 maximum displ.: 0.1037494 α in ANC's #51, #16, #18, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -133.2955469 -0.133296E+03 0.145E-01 0.12 0.0 T 2 -133.2869180 0.862883E-02 0.383E-01 0.57 1.0 T 3 -133.2934466 -0.652858E-02 0.204E-01 0.35 1.0 T 4 -133.2965406 -0.309400E-02 0.110E-01 0.21 1.0 T 5 -133.2978049 -0.126433E-02 0.409E-02 0.14 1.0 T 6 -133.2978810 -0.760577E-04 0.282E-02 0.16 1.0 T 7 -133.2979190 -0.379648E-04 0.123E-02 0.15 1.0 T 8 -133.2979303 -0.112909E-04 0.807E-03 0.15 1.3 T 9 -133.2979344 -0.415577E-05 0.456E-03 0.15 2.4 T 10 -133.2979367 -0.231263E-05 0.171E-03 0.15 6.3 T 11 -133.2979369 -0.166982E-06 0.104E-03 0.15 10.3 T 12 -133.2979370 -0.125300E-06 0.220E-04 0.15 48.8 T 13 -133.2979370 -0.597993E-09 0.113E-04 0.15 94.8 T SCC iter. ... 0 min, 0.357 sec gradient ... 0 min, 0.050 sec * total energy : -131.3439106 Eh change -0.1024943E-02 Eh gradient norm : 0.0093602 Eh/α predicted -0.7953786E-03 ( -22.40%) displ. norm : 0.3163684 α lambda -0.8010822E-03 maximum displ.: 0.1062395 α in ANC's #16, #9, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -133.2954710 -0.133295E+03 0.782E-02 0.14 0.0 T 2 -133.2919541 0.351694E-02 0.176E-01 0.27 1.0 T 3 -133.2948616 -0.290751E-02 0.120E-01 0.13 1.0 T 4 -133.2956241 -0.762545E-03 0.413E-02 0.16 1.0 T 5 -133.2951776 0.446470E-03 0.686E-02 0.13 1.0 T 6 -133.2957227 -0.545111E-03 0.115E-02 0.15 1.0 T 7 -133.2957198 0.292179E-05 0.812E-03 0.15 1.3 T 8 -133.2957282 -0.841218E-05 0.231E-03 0.15 4.7 T 9 -133.2957286 -0.391549E-06 0.136E-03 0.15 7.9 T 10 -133.2957286 -0.186807E-07 0.694E-04 0.15 15.5 T 11 -133.2957287 -0.338563E-07 0.416E-04 0.15 25.7 T SCC iter. ... 0 min, 0.375 sec gradient ... 0 min, 0.051 sec * total energy : -131.3444527 Eh change -0.5421184E-03 Eh gradient norm : 0.0040741 Eh/α predicted -0.4406303E-03 ( -18.72%) displ. norm : 0.2836058 α lambda -0.3910898E-03 maximum displ.: 0.1203228 α in ANC's #9, #11, #16, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -133.2931992 -0.133293E+03 0.536E-02 0.14 0.0 T 2 -133.2906520 0.254721E-02 0.153E-01 0.22 1.0 T 3 -133.2924327 -0.178069E-02 0.989E-02 0.13 1.0 T 4 -133.2931544 -0.721786E-03 0.375E-02 0.16 1.0 T 5 -133.2928729 0.281492E-03 0.556E-02 0.13 1.0 T 6 -133.2932742 -0.401263E-03 0.418E-03 0.15 2.6 T 7 -133.2932727 0.151127E-05 0.455E-03 0.15 2.4 T 8 -133.2932755 -0.283516E-05 0.124E-03 0.15 8.6 T 9 -133.2932755 -0.132286E-07 0.114E-03 0.15 9.4 T 10 -133.2932756 -0.476512E-07 0.588E-04 0.15 18.2 T 11 -133.2932756 -0.387620E-07 0.170E-04 0.15 63.1 T SCC iter. ... 0 min, 0.338 sec gradient ... 0 min, 0.047 sec * total energy : -131.3447469 Eh change -0.2941584E-03 Eh gradient norm : 0.0039827 Eh/α predicted -0.2112774E-03 ( -28.18%) displ. norm : 0.3527690 α lambda -0.3765775E-03 maximum displ.: 0.1591381 α in ANC's #9, #11, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -133.2918760 -0.133292E+03 0.613E-02 0.15 0.0 T 2 -133.2838234 0.805264E-02 0.260E-01 0.10 1.0 T 3 -133.2899180 -0.609466E-02 0.141E-01 0.21 1.0 T 4 -133.2916937 -0.177573E-02 0.460E-02 0.16 1.0 T 5 -133.2918467 -0.152928E-03 0.296E-02 0.14 1.0 T 6 -133.2919109 -0.642737E-04 0.797E-03 0.15 1.3 T 7 -133.2919150 -0.410701E-05 0.535E-03 0.15 2.0 T 8 -133.2919183 -0.322408E-05 0.170E-03 0.15 6.3 T 9 -133.2919183 -0.615580E-07 0.137E-03 0.15 7.9 T 10 -133.2919184 -0.921102E-07 0.476E-04 0.15 22.5 T 11 -133.2919184 -0.197144E-07 0.179E-04 0.15 59.8 T SCC iter. ... 0 min, 0.378 sec gradient ... 0 min, 0.044 sec * total energy : -131.3450356 Eh change -0.2886774E-03 Eh gradient norm : 0.0051173 Eh/α predicted -0.2117219E-03 ( -26.66%) displ. norm : 0.3662276 α lambda -0.3277068E-03 maximum displ.: 0.1730957 α in ANC's #9, #11, #8, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -133.2926960 -0.133293E+03 0.598E-02 0.16 0.0 T 2 -133.2821828 0.105132E-01 0.292E-01 0.09 1.0 T 3 -133.2909703 -0.878747E-02 0.137E-01 0.20 1.0 T 4 -133.2925338 -0.156356E-02 0.438E-02 0.16 1.0 T 5 -133.2927183 -0.184457E-03 0.232E-02 0.14 1.0 T 6 -133.2927424 -0.241636E-04 0.545E-03 0.15 2.0 T 7 -133.2927434 -0.917064E-06 0.433E-03 0.15 2.5 T 8 -133.2927454 -0.200869E-05 0.167E-03 0.15 6.4 T 9 -133.2927454 -0.217211E-07 0.138E-03 0.15 7.8 T 10 -133.2927455 -0.123740E-06 0.669E-04 0.15 16.0 T 11 -133.2927456 -0.394046E-07 0.266E-04 0.15 40.3 T SCC iter. ... 0 min, 0.292 sec gradient ... 0 min, 0.053 sec * total energy : -131.3452902 Eh change -0.2546994E-03 Eh gradient norm : 0.0042920 Eh/α predicted -0.1858453E-03 ( -27.03%) displ. norm : 0.3727480 α lambda -0.2857325E-03 maximum displ.: 0.1796696 α in ANC's #9, #11, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -133.2948441 -0.133295E+03 0.553E-02 0.16 0.0 T 2 -133.2772244 0.176197E-01 0.371E-01 0.08 1.0 T 3 -133.2940080 -0.167836E-01 0.104E-01 0.18 1.0 T 4 -133.2948306 -0.822635E-03 0.305E-02 0.16 1.0 T 5 -133.2948643 -0.337242E-04 0.245E-02 0.14 1.0 T 6 -133.2949066 -0.423073E-04 0.502E-03 0.15 2.1 T 7 -133.2949072 -0.578465E-06 0.416E-03 0.15 2.6 T 8 -133.2949091 -0.190448E-05 0.179E-03 0.15 6.0 T 9 -133.2949092 -0.840502E-07 0.134E-03 0.15 8.0 T 10 -133.2949093 -0.117579E-06 0.808E-04 0.15 13.3 T 11 -133.2949094 -0.483661E-07 0.405E-04 0.15 26.5 T SCC iter. ... 0 min, 0.313 sec gradient ... 0 min, 0.051 sec * total energy : -131.3455139 Eh change -0.2236907E-03 Eh gradient norm : 0.0031448 Eh/α predicted -0.1627171E-03 ( -27.26%) displ. norm : 0.3955139 α lambda -0.2616472E-03 maximum displ.: 0.1895466 α in ANC's #9, #11, #1, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -133.2970215 -0.133297E+03 0.495E-02 0.15 0.0 T 2 -133.2950245 0.199699E-02 0.138E-01 0.12 1.0 T 3 -133.2955224 -0.497926E-03 0.118E-01 0.20 1.0 T 4 -133.2970147 -0.149231E-02 0.263E-02 0.15 1.0 T 5 -133.2967780 0.236754E-03 0.450E-02 0.14 1.0 T 6 -133.2970315 -0.253459E-03 0.854E-03 0.15 1.3 T 7 -133.2970383 -0.688401E-05 0.451E-03 0.15 2.4 T 8 -133.2970400 -0.169120E-05 0.254E-03 0.15 4.2 T 9 -133.2970408 -0.731506E-06 0.798E-04 0.15 13.4 T 10 -133.2970408 -0.830826E-08 0.425E-04 0.15 25.2 T SCC iter. ... 0 min, 0.297 sec gradient ... 0 min, 0.050 sec * total energy : -131.3457190 Eh change -0.2050658E-03 Eh gradient norm : 0.0032771 Eh/α predicted -0.1512895E-03 ( -26.22%) displ. norm : 0.4150335 α lambda -0.2399561E-03 maximum displ.: 0.1941519 α in ANC's #9, #11, #1, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -133.2979199 -0.133298E+03 0.467E-02 0.15 0.0 T 2 -133.2975732 0.346700E-03 0.699E-02 0.17 1.0 T 3 -133.2932614 0.431178E-02 0.192E-01 0.11 1.0 T 4 -133.2978769 -0.461547E-02 0.316E-02 0.16 1.0 T 5 -133.2979296 -0.526386E-04 0.704E-03 0.15 1.5 T 6 -133.2979266 0.294637E-05 0.704E-03 0.15 1.5 T 7 -133.2979316 -0.497759E-05 0.339E-03 0.15 3.2 T 8 -133.2979326 -0.975258E-06 0.180E-03 0.15 6.0 T 9 -133.2979327 -0.164312E-06 0.116E-03 0.15 9.2 T 10 -133.2979329 -0.158541E-06 0.165E-04 0.15 65.1 T 11 -133.2979329 -0.824201E-09 0.112E-04 0.15 96.1 T SCC iter. ... 0 min, 0.324 sec gradient ... 0 min, 0.057 sec * total energy : -131.3459027 Eh change -0.1836500E-03 Eh gradient norm : 0.0035113 Eh/α predicted -0.1406795E-03 ( -23.40%) displ. norm : 0.3713477 α lambda -0.1774159E-03 maximum displ.: 0.1663646 α in ANC's #9, #1, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -133.2974601 -0.133297E+03 0.424E-02 0.14 0.0 T 2 -133.2962801 0.118006E-02 0.102E-01 0.19 1.0 T 3 -133.2962116 0.684681E-04 0.107E-01 0.12 1.0 T 4 -133.2974698 -0.125817E-02 0.259E-02 0.15 1.0 T 5 -133.2974487 0.210238E-04 0.186E-02 0.14 1.0 T 6 -133.2974785 -0.297125E-04 0.814E-03 0.15 1.3 T 7 -133.2974857 -0.720392E-05 0.325E-03 0.15 3.3 T 8 -133.2974868 -0.111435E-05 0.123E-03 0.15 8.7 T 9 -133.2974869 -0.791291E-07 0.517E-04 0.15 20.8 T 10 -133.2974869 -0.148956E-07 0.312E-04 0.15 34.4 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.055 sec * total energy : -131.3460293 Eh change -0.1266829E-03 Eh gradient norm : 0.0029144 Eh/α predicted -0.1009409E-03 ( -20.32%) displ. norm : 0.2368719 α lambda -0.9843166E-04 maximum displ.: 0.1221940 α in ANC's #1, #9, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -133.2967896 -0.133297E+03 0.273E-02 0.14 0.0 T 2 -133.2953922 0.139739E-02 0.107E-01 0.19 1.0 T 3 -133.2968026 -0.141035E-02 0.231E-02 0.15 1.0 T 4 -133.2967671 0.354648E-04 0.219E-02 0.14 1.0 T 5 -133.2967968 -0.296588E-04 0.118E-02 0.15 1.0 T 6 -133.2968142 -0.174511E-04 0.318E-03 0.15 3.4 T 7 -133.2968147 -0.485366E-06 0.174E-03 0.15 6.2 T 8 -133.2968149 -0.162084E-06 0.124E-03 0.15 8.7 T 9 -133.2968150 -0.131115E-06 0.524E-04 0.15 20.5 T 10 -133.2968151 -0.328716E-07 0.128E-04 0.15 83.5 T SCC iter. ... 0 min, 0.294 sec gradient ... 0 min, 0.055 sec * total energy : -131.3461020 Eh change -0.7270191E-04 Eh gradient norm : 0.0020786 Eh/α predicted -0.5197883E-04 ( -28.50%) displ. norm : 0.1736471 α lambda -0.7770691E-04 maximum displ.: 0.1023098 α in ANC's #1, #16, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -133.2962851 -0.133296E+03 0.206E-02 0.15 0.0 T 2 -133.2962373 0.478150E-04 0.227E-02 0.15 1.0 T 3 -133.2952679 0.969401E-03 0.895E-02 0.12 1.0 T 4 -133.2962735 -0.100560E-02 0.175E-02 0.15 1.0 T 5 -133.2962853 -0.117723E-04 0.350E-03 0.15 3.1 T 6 -133.2962860 -0.711334E-06 0.270E-03 0.15 4.0 T 7 -133.2962862 -0.179100E-06 0.164E-03 0.15 6.5 T 8 -133.2962865 -0.296803E-06 0.696E-04 0.15 15.4 T 9 -133.2962865 -0.445127E-07 0.168E-04 0.15 63.8 T SCC iter. ... 0 min, 0.230 sec gradient ... 0 min, 0.046 sec * total energy : -131.3461629 Eh change -0.6083736E-04 Eh gradient norm : 0.0018822 Eh/α predicted -0.4002515E-04 ( -34.21%) displ. norm : 0.2868923 α lambda -0.8072475E-04 maximum displ.: 0.1735318 α in ANC's #1, #4, #16, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -133.2953040 -0.133295E+03 0.400E-02 0.15 0.0 T 2 -133.2941765 0.112748E-02 0.964E-02 0.12 1.0 T 3 -133.2947024 -0.525910E-03 0.754E-02 0.17 1.0 T 4 -133.2951965 -0.494101E-03 0.424E-02 0.16 1.0 T 5 -133.2953115 -0.114996E-03 0.743E-03 0.15 1.4 T 6 -133.2953005 0.110718E-04 0.955E-03 0.15 1.1 T 7 -133.2953097 -0.925949E-05 0.477E-03 0.15 2.2 T 8 -133.2953121 -0.240573E-05 0.186E-03 0.15 5.8 T 9 -133.2953124 -0.287441E-06 0.100E-03 0.15 10.7 T 10 -133.2953125 -0.127262E-06 0.343E-04 0.15 31.2 T 11 -133.2953125 -0.945946E-08 0.121E-04 0.15 88.4 T SCC iter. ... 0 min, 0.257 sec gradient ... 0 min, 0.056 sec * total energy : -131.3462477 Eh change -0.8480713E-04 Eh gradient norm : 0.0029040 Eh/α predicted -0.4184012E-04 ( -50.66%) displ. norm : 0.1530057 α lambda -0.5883098E-04 maximum displ.: 0.0963478 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -133.2954976 -0.133295E+03 0.271E-02 0.15 0.0 T 2 -133.2899975 0.550011E-02 0.205E-01 0.10 1.0 T 3 -133.2954764 -0.547890E-02 0.275E-02 0.15 1.0 T 4 -133.2955059 -0.295455E-04 0.185E-02 0.15 1.0 T 5 -133.2955211 -0.152097E-04 0.377E-03 0.15 2.8 T 6 -133.2955212 -0.962412E-07 0.334E-03 0.15 3.2 T 7 -133.2955219 -0.688041E-06 0.164E-03 0.15 6.5 T 8 -133.2955222 -0.286800E-06 0.686E-04 0.15 15.6 T 9 -133.2955222 -0.649550E-08 0.452E-04 0.15 23.7 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.053 sec * total energy : -131.3462992 Eh change -0.5147148E-04 Eh gradient norm : 0.0024619 Eh/α predicted -0.3010795E-04 ( -41.51%) displ. norm : 0.2465001 α lambda -0.9438945E-04 maximum displ.: 0.1533741 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -133.2963603 -0.133296E+03 0.448E-02 0.15 0.0 T 2 -133.2808403 0.155200E-01 0.344E-01 0.08 1.0 T 3 -133.2961851 -0.153448E-01 0.556E-02 0.16 1.0 T 4 -133.2963481 -0.163041E-03 0.320E-02 0.16 1.0 T 5 -133.2964102 -0.620886E-04 0.930E-03 0.15 1.2 T 6 -133.2964004 0.983459E-05 0.982E-03 0.15 1.1 T 7 -133.2964109 -0.105422E-04 0.419E-03 0.15 2.6 T 8 -133.2964121 -0.111755E-05 0.273E-03 0.15 3.9 T 9 -133.2964129 -0.869233E-06 0.102E-03 0.15 10.5 T 10 -133.2964130 -0.713427E-07 0.463E-04 0.15 23.2 T 11 -133.2964130 -0.170390E-07 0.178E-04 0.15 60.3 T SCC iter. ... 0 min, 0.389 sec gradient ... 0 min, 0.045 sec * total energy : -131.3463728 Eh change -0.7365079E-04 Eh gradient norm : 0.0015236 Eh/α predicted -0.5006649E-04 ( -32.02%) displ. norm : 0.3554234 α lambda -0.6270155E-04 maximum displ.: 0.2276970 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -133.2969376 -0.133297E+03 0.602E-02 0.16 0.0 T 2 -133.2712759 0.256617E-01 0.444E-01 0.07 1.0 T 3 -133.2965145 -0.252386E-01 0.792E-02 0.17 1.0 T 4 -133.2969018 -0.387292E-03 0.436E-02 0.16 1.0 T 5 -133.2970013 -0.994737E-04 0.169E-02 0.15 1.0 T 6 -133.2969740 0.272321E-04 0.175E-02 0.15 1.0 T 7 -133.2970058 -0.318033E-04 0.819E-03 0.15 1.3 T 8 -133.2970109 -0.508872E-05 0.499E-03 0.15 2.1 T 9 -133.2970139 -0.291656E-05 0.171E-03 0.15 6.3 T 10 -133.2970141 -0.226746E-06 0.772E-04 0.15 13.9 T 11 -133.2970141 -0.493151E-07 0.219E-04 0.15 48.9 T SCC iter. ... 0 min, 0.359 sec gradient ... 0 min, 0.054 sec * total energy : -131.3464331 Eh change -0.6025366E-04 Eh gradient norm : 0.0018490 Eh/α predicted -0.3311183E-04 ( -45.05%) displ. norm : 0.1576810 α lambda -0.2629406E-04 maximum displ.: 0.1059044 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -133.2974727 -0.133297E+03 0.231E-02 0.15 0.0 T 2 -133.2974618 0.109065E-04 0.257E-02 0.15 1.0 T 3 -133.2973350 0.126848E-03 0.344E-02 0.14 1.0 T 4 -133.2972706 0.644153E-04 0.429E-02 0.16 1.0 T 5 -133.2974614 -0.190794E-03 0.102E-02 0.15 1.0 T 6 -133.2974744 -0.130257E-04 0.130E-03 0.15 8.3 T 7 -133.2974744 -0.620620E-07 0.866E-04 0.15 12.4 T 8 -133.2974745 -0.261332E-07 0.669E-04 0.15 16.0 T SCC iter. ... 0 min, 0.286 sec gradient ... 0 min, 0.055 sec * total energy : -131.3464668 Eh change -0.3371460E-04 Eh gradient norm : 0.0015176 Eh/α predicted -0.1329450E-04 ( -60.57%) displ. norm : 0.1892723 α lambda -0.3502337E-04 maximum displ.: 0.1238523 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -133.2973428 -0.133297E+03 0.331E-02 0.15 0.0 T 2 -133.2969927 0.350056E-03 0.621E-02 0.17 1.0 T 3 -133.2957214 0.127135E-02 0.115E-01 0.12 1.0 T 4 -133.2973011 -0.157970E-02 0.267E-02 0.15 1.0 T 5 -133.2973493 -0.481785E-04 0.637E-03 0.15 1.7 T 6 -133.2973490 0.241948E-06 0.380E-03 0.15 2.8 T 7 -133.2973494 -0.388367E-06 0.281E-03 0.15 3.8 T 8 -133.2973504 -0.965967E-06 0.707E-04 0.15 15.2 T 9 -133.2973504 -0.221637E-07 0.321E-04 0.15 33.4 T SCC iter. ... 0 min, 0.251 sec gradient ... 0 min, 0.057 sec * total energy : -131.3465059 Eh change -0.3910344E-04 Eh gradient norm : 0.0009619 Eh/α predicted -0.1779115E-04 ( -54.50%) displ. norm : 0.1788940 α lambda -0.2561023E-04 maximum displ.: 0.1240078 α in ANC's #1, #4, #3, ... * RMSD in coord.: 0.4614490 α energy gain -0.2045664E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9566278126298081E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010086 0.010125 0.010297 0.010385 0.010465 0.010781 0.010876 0.010947 0.011071 0.011362 0.011731 Highest eigenvalues 2.156994 2.158390 2.164435 2.246686 2.247887 2.248897 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -133.2971433 -0.133297E+03 0.296E-02 0.15 0.0 T 2 -133.2965823 0.561069E-03 0.730E-02 0.17 1.0 T 3 -133.2965090 0.732148E-04 0.743E-02 0.13 1.0 T 4 -133.2971156 -0.606533E-03 0.239E-02 0.15 1.0 T 5 -133.2971443 -0.286807E-04 0.934E-03 0.15 1.1 T 6 -133.2971516 -0.732784E-05 0.300E-03 0.15 3.6 T 7 -133.2971522 -0.577930E-06 0.170E-03 0.15 6.3 T 8 -133.2971525 -0.295519E-06 0.686E-04 0.15 15.6 T 9 -133.2971525 -0.272809E-07 0.276E-04 0.15 38.8 T SCC iter. ... 0 min, 0.257 sec gradient ... 0 min, 0.048 sec * total energy : -131.3465329 Eh change -0.2699924E-04 Eh gradient norm : 0.0012075 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0413938 α lambda -0.1404547E-04 maximum displ.: 0.0282475 α in ANC's #1, #12, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -133.2973980 -0.133297E+03 0.100E-02 0.15 0.0 T 2 -133.2973605 0.374884E-04 0.183E-02 0.14 1.0 T 3 -133.2973374 0.231277E-04 0.231E-02 0.15 1.0 T 4 -133.2973957 -0.583144E-04 0.797E-03 0.15 1.3 T 5 -133.2973982 -0.244834E-05 0.241E-03 0.15 4.4 T 6 -133.2973985 -0.360971E-06 0.856E-04 0.15 12.5 T 7 -133.2973986 -0.798148E-07 0.427E-04 0.15 25.1 T SCC iter. ... 0 min, 0.262 sec gradient ... 0 min, 0.058 sec * total energy : -131.3465458 Eh change -0.1291592E-04 Eh gradient norm : 0.0008193 Eh/α predicted -0.7042021E-05 ( -45.48%) displ. norm : 0.0749523 α lambda -0.1508719E-04 maximum displ.: 0.0491942 α in ANC's #1, #12, #8, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -133.2975410 -0.133298E+03 0.110E-02 0.15 0.0 T 2 -133.2974543 0.867130E-04 0.273E-02 0.14 1.0 T 3 -133.2974913 -0.370460E-04 0.215E-02 0.15 1.0 T 4 -133.2975390 -0.476962E-04 0.821E-03 0.15 1.3 T 5 -133.2975411 -0.210538E-05 0.362E-03 0.15 3.0 T 6 -133.2975421 -0.998584E-06 0.102E-03 0.15 10.5 T 7 -133.2975422 -0.930028E-07 0.649E-04 0.15 16.5 T 8 -133.2975423 -0.425041E-07 0.270E-04 0.15 39.6 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.057 sec * total energy : -131.3465645 Eh change -0.1874014E-04 Eh gradient norm : 0.0009990 Eh/α predicted -0.7574360E-05 ( -59.58%) displ. norm : 0.1400511 α lambda -0.2204141E-04 maximum displ.: 0.0899151 α in ANC's #1, #8, #12, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -133.2971796 -0.133297E+03 0.184E-02 0.15 0.0 T 2 -133.2971759 0.369558E-05 0.137E-02 0.15 1.0 T 3 -133.2971641 0.117709E-04 0.167E-02 0.15 1.0 T 4 -133.2970967 0.674994E-04 0.272E-02 0.14 1.0 T 5 -133.2971689 -0.722714E-04 0.971E-03 0.15 1.1 T 6 -133.2971807 -0.117716E-04 0.137E-03 0.15 7.8 T 7 -133.2971808 -0.153492E-06 0.779E-04 0.15 13.8 T 8 -133.2971809 -0.259342E-07 0.552E-04 0.15 19.4 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.052 sec * total energy : -131.3465912 Eh change -0.2666633E-04 Eh gradient norm : 0.0009291 Eh/α predicted -0.1111966E-04 ( -58.30%) displ. norm : 0.1682680 α lambda -0.2092618E-04 maximum displ.: 0.1094073 α in ANC's #1, #8, #12, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -133.2970128 -0.133297E+03 0.211E-02 0.15 0.0 T 2 -133.2968828 0.130015E-03 0.341E-02 0.16 1.0 T 3 -133.2965358 0.347008E-03 0.631E-02 0.13 1.0 T 4 -133.2969981 -0.462266E-03 0.175E-02 0.15 1.0 T 5 -133.2970135 -0.154582E-04 0.546E-03 0.15 2.0 T 6 -133.2970159 -0.237563E-05 0.174E-03 0.15 6.2 T 7 -133.2970156 0.255414E-06 0.181E-03 0.15 5.9 T 8 -133.2970160 -0.377187E-06 0.577E-04 0.15 18.6 T 9 -133.2970160 -0.163180E-07 0.194E-04 0.15 55.3 T SCC iter. ... 0 min, 0.325 sec gradient ... 0 min, 0.046 sec * total energy : -131.3466178 Eh change -0.2661889E-04 Eh gradient norm : 0.0009600 Eh/α predicted -0.1059690E-04 ( -60.19%) displ. norm : 0.1816228 α lambda -0.2152454E-04 maximum displ.: 0.1191663 α in ANC's #1, #8, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -133.2969073 -0.133297E+03 0.230E-02 0.15 0.0 T 2 -133.2963479 0.559330E-03 0.674E-02 0.17 1.0 T 3 -133.2968344 -0.486504E-03 0.306E-02 0.14 1.0 T 4 -133.2968589 -0.244991E-04 0.228E-02 0.14 1.0 T 5 -133.2969124 -0.534787E-04 0.662E-03 0.15 1.6 T 6 -133.2969162 -0.376143E-05 0.260E-03 0.15 4.1 T 7 -133.2969163 -0.136840E-06 0.191E-03 0.15 5.6 T 8 -133.2969168 -0.432868E-06 0.424E-04 0.15 25.3 T 9 -133.2969168 0.507228E-08 0.241E-04 0.15 44.4 T SCC iter. ... 0 min, 0.281 sec gradient ... 0 min, 0.055 sec * total energy : -131.3466461 Eh change -0.2828729E-04 Eh gradient norm : 0.0007999 Eh/α predicted -0.1092118E-04 ( -61.39%) displ. norm : 0.2039180 α lambda -0.2406346E-04 maximum displ.: 0.1352842 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -133.2968324 -0.133297E+03 0.260E-02 0.15 0.0 T 2 -133.2960671 0.765325E-03 0.791E-02 0.18 1.0 T 3 -133.2967626 -0.695570E-03 0.317E-02 0.14 1.0 T 4 -133.2967574 0.526652E-05 0.274E-02 0.14 1.0 T 5 -133.2968401 -0.827493E-04 0.697E-03 0.15 1.5 T 6 -133.2968450 -0.484636E-05 0.311E-03 0.15 3.4 T 7 -133.2968453 -0.354280E-06 0.224E-03 0.15 4.8 T 8 -133.2968459 -0.590424E-06 0.470E-04 0.15 22.8 T 9 -133.2968459 0.511668E-08 0.289E-04 0.15 37.2 T SCC iter. ... 0 min, 0.240 sec gradient ... 0 min, 0.056 sec * total energy : -131.3466768 Eh change -0.3073103E-04 Eh gradient norm : 0.0006431 Eh/α predicted -0.1225661E-04 ( -60.12%) displ. norm : 0.2082146 α lambda -0.2275941E-04 maximum displ.: 0.1406392 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -133.2968950 -0.133297E+03 0.258E-02 0.15 0.0 T 2 -133.2963444 0.550598E-03 0.675E-02 0.17 1.0 T 3 -133.2967347 -0.390280E-03 0.411E-02 0.14 1.0 T 4 -133.2968485 -0.113771E-03 0.245E-02 0.14 1.0 T 5 -133.2968996 -0.511011E-04 0.661E-03 0.15 1.6 T 6 -133.2969046 -0.506560E-05 0.214E-03 0.15 5.0 T 7 -133.2969043 0.366371E-06 0.237E-03 0.15 4.5 T 8 -133.2969050 -0.703299E-06 0.470E-04 0.15 22.8 T 9 -133.2969050 0.178185E-07 0.426E-04 0.15 25.2 T SCC iter. ... 0 min, 0.239 sec gradient ... 0 min, 0.051 sec * total energy : -131.3467048 Eh change -0.2796542E-04 Eh gradient norm : 0.0006207 Eh/α predicted -0.1159921E-04 ( -58.52%) displ. norm : 0.1694239 α lambda -0.1655678E-04 maximum displ.: 0.1180208 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -133.2970767 -0.133297E+03 0.197E-02 0.15 0.0 T 2 -133.2969678 0.108958E-03 0.323E-02 0.16 1.0 T 3 -133.2966348 0.332998E-03 0.603E-02 0.13 1.0 T 4 -133.2970671 -0.432282E-03 0.169E-02 0.15 1.0 T 5 -133.2970752 -0.810590E-05 0.590E-03 0.15 1.8 T 6 -133.2970789 -0.372873E-05 0.163E-03 0.15 6.6 T 7 -133.2970790 -0.132018E-06 0.966E-04 0.15 11.1 T 8 -133.2970791 -0.937777E-07 0.433E-04 0.15 24.8 T SCC iter. ... 0 min, 0.295 sec gradient ... 0 min, 0.052 sec * total energy : -131.3467262 Eh change -0.2138565E-04 Eh gradient norm : 0.0006195 Eh/α predicted -0.8387437E-05 ( -60.78%) displ. norm : 0.1333961 α lambda -0.1359491E-04 maximum displ.: 0.0961079 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -133.2972617 -0.133297E+03 0.143E-02 0.15 0.0 T 2 -133.2972427 0.189683E-04 0.182E-02 0.15 1.0 T 3 -133.2970923 0.150393E-03 0.381E-02 0.16 1.0 T 4 -133.2972397 -0.147391E-03 0.155E-02 0.14 1.0 T 5 -133.2972553 -0.155751E-04 0.728E-03 0.15 1.5 T 6 -133.2972625 -0.715205E-05 0.826E-04 0.15 13.0 T 7 -133.2972625 0.179625E-10 0.557E-04 0.15 19.2 T 8 -133.2972625 -0.470914E-08 0.463E-04 0.15 23.2 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.049 sec * total energy : -131.3467447 Eh change -0.1846763E-04 Eh gradient norm : 0.0005400 Eh/α predicted -0.6851781E-05 ( -62.90%) displ. norm : 0.1279260 α lambda -0.1443786E-04 maximum displ.: 0.0929068 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -133.2974505 -0.133297E+03 0.129E-02 0.15 0.0 T 2 -133.2970589 0.391683E-03 0.570E-02 0.13 1.0 T 3 -133.2974074 -0.348515E-03 0.214E-02 0.15 1.0 T 4 -133.2974533 -0.459360E-04 0.721E-03 0.15 1.5 T 5 -133.2974531 0.215369E-06 0.264E-03 0.15 4.1 T 6 -133.2974536 -0.487324E-06 0.122E-03 0.15 8.8 T 7 -133.2974537 -0.100676E-06 0.498E-04 0.15 21.5 T 8 -133.2974537 0.780045E-08 0.488E-04 0.15 22.0 T SCC iter. ... 0 min, 0.210 sec gradient ... 0 min, 0.049 sec * total energy : -131.3467645 Eh change -0.1988908E-04 Eh gradient norm : 0.0004132 Eh/α predicted -0.7272084E-05 ( -63.44%) displ. norm : 0.1518465 α lambda -0.1754025E-04 maximum displ.: 0.1084171 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -133.2975220 -0.133298E+03 0.150E-02 0.15 0.0 T 2 -133.2967103 0.811669E-03 0.812E-02 0.13 1.0 T 3 -133.2974738 -0.763489E-03 0.236E-02 0.15 1.0 T 4 -133.2975269 -0.530521E-04 0.791E-03 0.15 1.4 T 5 -133.2975277 -0.834472E-06 0.235E-03 0.15 4.6 T 6 -133.2975273 0.418372E-06 0.213E-03 0.15 5.0 T 7 -133.2975278 -0.526196E-06 0.354E-04 0.15 30.3 T 8 -133.2975278 0.437569E-08 0.346E-04 0.15 31.0 T SCC iter. ... 0 min, 0.247 sec gradient ... 0 min, 0.047 sec * total energy : -131.3467888 Eh change -0.2420716E-04 Eh gradient norm : 0.0003803 Eh/α predicted -0.8861534E-05 ( -63.39%) displ. norm : 0.1948906 α lambda -0.2172303E-04 maximum displ.: 0.1362084 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -133.2975479 -0.133298E+03 0.194E-02 0.15 0.0 T 2 -133.2956101 0.193773E-02 0.124E-01 0.12 1.0 T 3 -133.2974987 -0.188857E-02 0.263E-02 0.15 1.0 T 4 -133.2975576 -0.589077E-04 0.103E-02 0.15 1.0 T 5 -133.2975592 -0.156860E-05 0.363E-03 0.15 3.0 T 6 -133.2975583 0.831603E-06 0.311E-03 0.15 3.4 T 7 -133.2975596 -0.123777E-05 0.471E-04 0.15 22.8 T 8 -133.2975596 0.145754E-07 0.483E-04 0.15 22.2 T 9 -133.2975596 -0.249166E-07 0.178E-04 0.15 60.3 T SCC iter. ... 0 min, 0.243 sec gradient ... 0 min, 0.055 sec * total energy : -131.3468185 Eh change -0.2974139E-04 Eh gradient norm : 0.0005181 Eh/α predicted -0.1104656E-04 ( -62.86%) displ. norm : 0.2382360 α lambda -0.2496603E-04 maximum displ.: 0.1645336 α in ANC's #1, #3, #6, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -133.2975034 -0.133298E+03 0.227E-02 0.15 0.0 T 2 -133.2955388 0.196453E-02 0.126E-01 0.12 1.0 T 3 -133.2974040 -0.186521E-02 0.341E-02 0.16 1.0 T 4 -133.2975127 -0.108656E-03 0.129E-02 0.15 1.0 T 5 -133.2975136 -0.946075E-06 0.557E-03 0.15 1.9 T 6 -133.2975138 -0.189436E-06 0.362E-03 0.15 3.0 T 7 -133.2975155 -0.163833E-05 0.786E-04 0.15 13.6 T 8 -133.2975155 0.362974E-08 0.682E-04 0.15 15.7 T 9 -133.2975155 -0.519850E-07 0.200E-04 0.15 53.5 T SCC iter. ... 0 min, 0.253 sec gradient ... 0 min, 0.052 sec * total energy : -131.3468527 Eh change -0.3424840E-04 Eh gradient norm : 0.0006302 Eh/α predicted -0.1280077E-04 ( -62.62%) displ. norm : 0.2749781 α lambda -0.2763236E-04 maximum displ.: 0.1886710 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -133.2973693 -0.133297E+03 0.271E-02 0.15 0.0 T 2 -133.2954926 0.187675E-02 0.124E-01 0.12 1.0 T 3 -133.2971232 -0.163063E-02 0.499E-02 0.16 1.0 T 4 -133.2973751 -0.251869E-03 0.154E-02 0.15 1.0 T 5 -133.2973691 0.593687E-05 0.110E-02 0.14 1.0 T 6 -133.2973792 -0.100870E-04 0.417E-03 0.15 2.6 T 7 -133.2973813 -0.214151E-05 0.136E-03 0.15 7.9 T 8 -133.2973815 -0.127709E-06 0.785E-04 0.15 13.7 T 9 -133.2973815 -0.582718E-07 0.232E-04 0.15 46.2 T SCC iter. ... 0 min, 0.236 sec gradient ... 0 min, 0.052 sec * total energy : -131.3468903 Eh change -0.3758430E-04 Eh gradient norm : 0.0006440 Eh/α predicted -0.1428256E-04 ( -62.00%) displ. norm : 0.2934128 α lambda -0.2813654E-04 maximum displ.: 0.2010524 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -133.2972613 -0.133297E+03 0.285E-02 0.15 0.0 T 2 -133.2957781 0.148315E-02 0.112E-01 0.12 1.0 T 3 -133.2969501 -0.117196E-02 0.550E-02 0.16 1.0 T 4 -133.2972658 -0.315683E-03 0.170E-02 0.15 1.0 T 5 -133.2972569 0.889547E-05 0.117E-02 0.14 1.0 T 6 -133.2972689 -0.120190E-04 0.457E-03 0.15 2.3 T 7 -133.2972714 -0.253978E-05 0.148E-03 0.15 7.3 T 8 -133.2972716 -0.138434E-06 0.901E-04 0.15 11.9 T 9 -133.2972717 -0.810604E-07 0.294E-04 0.15 36.5 T SCC iter. ... 0 min, 0.325 sec gradient ... 0 min, 0.056 sec * total energy : -131.3469279 Eh change -0.3755011E-04 Eh gradient norm : 0.0005927 Eh/α predicted -0.1460731E-04 ( -61.10%) displ. norm : 0.2926512 α lambda -0.2629809E-04 maximum displ.: 0.2012202 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -133.2971586 -0.133297E+03 0.281E-02 0.15 0.0 T 2 -133.2966146 0.544038E-03 0.717E-02 0.13 1.0 T 3 -133.2966543 -0.397175E-04 0.667E-02 0.17 1.0 T 4 -133.2971630 -0.508684E-03 0.168E-02 0.15 1.0 T 5 -133.2971478 0.151703E-04 0.116E-02 0.14 1.0 T 6 -133.2971613 -0.135213E-04 0.447E-03 0.15 2.4 T 7 -133.2971637 -0.241426E-05 0.126E-03 0.15 8.5 T 8 -133.2971638 -0.869493E-07 0.800E-04 0.15 13.4 T 9 -133.2971639 -0.368063E-07 0.494E-04 0.15 21.7 T SCC iter. ... 0 min, 0.268 sec gradient ... 0 min, 0.050 sec * total energy : -131.3469624 Eh change -0.3454829E-04 Eh gradient norm : 0.0005009 Eh/α predicted -0.1365189E-04 ( -60.48%) displ. norm : 0.2821620 α lambda -0.2400030E-04 maximum displ.: 0.1950787 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -133.2970399 -0.133297E+03 0.278E-02 0.15 0.0 T 2 -133.2969298 0.110123E-03 0.399E-02 0.14 1.0 T 3 -133.2964158 0.513961E-03 0.732E-02 0.17 1.0 T 4 -133.2970077 -0.591937E-03 0.240E-02 0.14 1.0 T 5 -133.2970396 -0.318339E-04 0.521E-03 0.15 2.1 T 6 -133.2970418 -0.219205E-05 0.233E-03 0.15 4.6 T 7 -133.2970417 0.893095E-07 0.224E-03 0.15 4.8 T 8 -133.2970422 -0.506004E-06 0.110E-03 0.15 9.7 T 9 -133.2970423 -0.108072E-06 0.458E-04 0.15 23.4 T 10 -133.2970423 -0.149630E-07 0.300E-04 0.15 35.7 T SCC iter. ... 0 min, 0.298 sec gradient ... 0 min, 0.047 sec * total energy : -131.3469938 Eh change -0.3137715E-04 Eh gradient norm : 0.0005005 Eh/α predicted -0.1242588E-04 ( -60.40%) displ. norm : 0.2766051 α lambda -0.2283288E-04 maximum displ.: 0.1922723 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -133.2970136 -0.133297E+03 0.269E-02 0.15 0.0 T 2 -133.2970096 0.404083E-05 0.221E-02 0.15 1.0 T 3 -133.2969904 0.191264E-04 0.237E-02 0.15 1.0 T 4 -133.2955822 0.140821E-02 0.106E-01 0.12 1.0 T 5 -133.2970047 -0.142248E-02 0.962E-03 0.15 1.1 T 6 -133.2970151 -0.103908E-04 0.118E-03 0.15 9.1 T 7 -133.2970150 0.563852E-07 0.110E-03 0.15 9.8 T 8 -133.2970151 -0.736044E-07 0.782E-04 0.15 13.7 T 9 -133.2970152 -0.569127E-07 0.223E-04 0.15 48.0 T SCC iter. ... 0 min, 0.319 sec gradient ... 0 min, 0.055 sec * total energy : -131.3470245 Eh change -0.3074252E-04 Eh gradient norm : 0.0004499 Eh/α predicted -0.1180608E-04 ( -61.60%) displ. norm : 0.2944236 α lambda -0.2403574E-04 maximum displ.: 0.2050556 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -133.2970027 -0.133297E+03 0.304E-02 0.14 0.0 T 2 -133.2968821 0.120631E-03 0.370E-02 0.16 1.0 T 3 -133.2949904 0.189170E-02 0.126E-01 0.12 1.0 T 4 -133.2969693 -0.197893E-02 0.280E-02 0.15 1.0 T 5 -133.2969998 -0.304926E-04 0.833E-03 0.15 1.3 T 6 -133.2970056 -0.579612E-05 0.312E-03 0.15 3.4 T 7 -133.2970052 0.378099E-06 0.306E-03 0.15 3.5 T 8 -133.2970063 -0.111942E-05 0.776E-04 0.15 13.8 T 9 -133.2970064 -0.102877E-07 0.526E-04 0.15 20.4 T 10 -133.2970064 -0.307945E-07 0.193E-04 0.15 55.5 T SCC iter. ... 0 min, 0.252 sec gradient ... 0 min, 0.047 sec * total energy : -131.3470574 Eh change -0.3290359E-04 Eh gradient norm : 0.0005004 Eh/α predicted -0.1248231E-04 ( -62.06%) displ. norm : 0.3328956 α lambda -0.2674722E-04 maximum displ.: 0.2317043 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -133.2969258 -0.133297E+03 0.363E-02 0.14 0.0 T 2 -133.2965483 0.377475E-03 0.598E-02 0.17 1.0 T 3 -133.2952371 0.131121E-02 0.117E-01 0.12 1.0 T 4 -133.2968872 -0.165007E-02 0.318E-02 0.15 1.0 T 5 -133.2969263 -0.391795E-04 0.941E-03 0.15 1.1 T 6 -133.2969318 -0.551012E-05 0.464E-03 0.15 2.3 T 7 -133.2969319 -0.890649E-07 0.395E-03 0.15 2.7 T 8 -133.2969338 -0.185833E-05 0.858E-04 0.15 12.5 T 9 -133.2969337 0.512769E-07 0.760E-04 0.15 14.1 T 10 -133.2969338 -0.698028E-07 0.205E-04 0.15 52.2 T SCC iter. ... 0 min, 0.251 sec gradient ... 0 min, 0.046 sec * total energy : -131.3470939 Eh change -0.3646414E-04 Eh gradient norm : 0.0005508 Eh/α predicted -0.1403342E-04 ( -61.51%) displ. norm : 0.3626560 α lambda -0.2765601E-04 maximum displ.: 0.2525615 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -133.2969580 -0.133297E+03 0.404E-02 0.14 0.0 T 2 -133.2965498 0.408269E-03 0.624E-02 0.17 1.0 T 3 -133.2945061 0.204371E-02 0.140E-01 0.11 1.0 T 4 -133.2969028 -0.239678E-02 0.361E-02 0.15 1.0 T 5 -133.2969493 -0.465087E-04 0.135E-02 0.15 1.0 T 6 -133.2969619 -0.125025E-04 0.716E-03 0.15 1.5 T 7 -133.2969645 -0.263957E-05 0.510E-03 0.15 2.1 T 8 -133.2969672 -0.271362E-05 0.181E-03 0.15 5.9 T 9 -133.2969674 -0.182075E-06 0.119E-03 0.15 9.0 T 10 -133.2969676 -0.187656E-06 0.281E-04 0.15 38.1 T 11 -133.2969676 -0.141034E-08 0.216E-04 0.15 49.5 T SCC iter. ... 0 min, 0.279 sec gradient ... 0 min, 0.050 sec * total energy : -131.3471310 Eh change -0.3705988E-04 Eh gradient norm : 0.0005636 Eh/α predicted -0.1463732E-04 ( -60.50%) displ. norm : 0.3572075 α lambda -0.2538982E-04 maximum displ.: 0.2497246 α in ANC's #1, #5, #2, ... * RMSD in coord.: 0.4716009 α energy gain -0.6250935E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9567594385775518E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010089 0.010113 0.010273 0.010354 0.010439 0.010798 0.010844 0.010961 0.011068 0.011327 0.011648 Highest eigenvalues 2.157396 2.158095 2.163365 2.246405 2.248025 2.249203 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -133.2970126 -0.133297E+03 0.399E-02 0.14 0.0 T 2 -133.2964888 0.523729E-03 0.693E-02 0.17 1.0 T 3 -133.2952674 0.122145E-02 0.120E-01 0.12 1.0 T 4 -133.2969729 -0.170547E-02 0.339E-02 0.15 1.0 T 5 -133.2970126 -0.397193E-04 0.112E-02 0.15 1.0 T 6 -133.2970197 -0.716319E-05 0.592E-03 0.15 1.8 T 7 -133.2970213 -0.159360E-05 0.423E-03 0.15 2.5 T 8 -133.2970233 -0.200016E-05 0.103E-03 0.15 10.4 T 9 -133.2970233 0.788299E-07 0.115E-03 0.15 9.4 T 10 -133.2970234 -0.178267E-06 0.194E-04 0.15 55.2 T 11 -133.2970234 0.449293E-08 0.224E-04 0.15 47.9 T SCC iter. ... 0 min, 0.344 sec gradient ... 0 min, 0.050 sec * total energy : -131.3471647 Eh change -0.3375988E-04 Eh gradient norm : 0.0005905 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0295314 α lambda -0.4123778E-06 maximum displ.: 0.0186372 α in ANC's #1, #4, #13, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -133.2974889 -0.133297E+03 0.568E-03 0.15 0.0 T 2 -133.2974023 0.865543E-04 0.266E-02 0.14 1.0 T 3 -133.2974820 -0.797085E-04 0.925E-03 0.15 1.2 T 4 -133.2974896 -0.753688E-05 0.262E-03 0.15 4.1 T 5 -133.2974895 0.353975E-07 0.107E-03 0.15 10.1 T 6 -133.2974896 -0.638652E-07 0.408E-04 0.15 26.3 T 7 -133.2974896 -0.356570E-08 0.117E-04 0.15 91.4 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.049 sec * total energy : -131.3471722 Eh change -0.7420947E-05 Eh gradient norm : 0.0003459 Eh/α predicted -0.2858061E-05 ( -61.49%) displ. norm : 0.1178347 α lambda -0.1807699E-04 maximum displ.: 0.0670112 α in ANC's #1, #4, #13, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -133.2980777 -0.133298E+03 0.201E-02 0.15 0.0 T 2 -133.2978255 0.252199E-03 0.502E-02 0.13 1.0 T 3 -133.2976969 0.128561E-03 0.576E-02 0.16 1.0 T 4 -133.2980802 -0.383274E-03 0.935E-03 0.15 1.1 T 5 -133.2980763 0.385105E-05 0.642E-03 0.14 1.7 T 6 -133.2980798 -0.348573E-05 0.219E-03 0.15 4.9 T 7 -133.2980804 -0.573988E-06 0.493E-04 0.15 21.7 T 8 -133.2980804 0.263924E-09 0.467E-04 0.15 22.9 T SCC iter. ... 0 min, 0.292 sec gradient ... 0 min, 0.058 sec * total energy : -131.3471927 Eh change -0.2054787E-04 Eh gradient norm : 0.0010674 Eh/α predicted -0.9099066E-05 ( -55.72%) displ. norm : 0.1382200 α lambda -0.1382912E-04 maximum displ.: 0.0817188 α in ANC's #1, #4, #13, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -133.2976401 -0.133298E+03 0.223E-02 0.15 0.0 T 2 -133.2976182 0.218451E-04 0.302E-02 0.15 1.0 T 3 -133.2973494 0.268805E-03 0.483E-02 0.13 1.0 T 4 -133.2975924 -0.242942E-03 0.224E-02 0.15 1.0 T 5 -133.2976301 -0.377621E-04 0.980E-03 0.15 1.1 T 6 -133.2976416 -0.115139E-04 0.165E-03 0.15 6.5 T 7 -133.2976417 -0.686336E-07 0.101E-03 0.15 10.6 T 8 -133.2976418 -0.928175E-07 0.460E-04 0.15 23.3 T 9 -133.2976418 -0.966781E-08 0.160E-04 0.15 67.1 T SCC iter. ... 0 min, 0.322 sec gradient ... 0 min, 0.048 sec * total energy : -131.3472069 Eh change -0.1421014E-04 Eh gradient norm : 0.0007899 Eh/α predicted -0.7009162E-05 ( -50.67%) displ. norm : 0.0785113 α lambda -0.5666283E-05 maximum displ.: 0.0509427 α in ANC's #1, #4, #13, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -133.2976560 -0.133298E+03 0.123E-02 0.14 0.0 T 2 -133.2974478 0.208268E-03 0.427E-02 0.16 1.0 T 3 -133.2975473 -0.995483E-04 0.318E-02 0.14 1.0 T 4 -133.2976586 -0.111298E-03 0.522E-03 0.15 2.1 T 5 -133.2976589 -0.285399E-06 0.246E-03 0.15 4.4 T 6 -133.2976590 -0.771848E-07 0.748E-04 0.15 14.3 T 7 -133.2976590 -0.317939E-08 0.358E-04 0.15 29.9 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.050 sec * total energy : -131.3472136 Eh change -0.6680300E-05 Eh gradient norm : 0.0004304 Eh/α predicted -0.2842514E-05 ( -57.45%) displ. norm : 0.0632807 α lambda -0.5341418E-05 maximum displ.: 0.0429262 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -133.2975118 -0.133298E+03 0.102E-02 0.14 0.0 T 2 -133.2970964 0.415434E-03 0.579E-02 0.17 1.0 T 3 -133.2975071 -0.410736E-03 0.131E-02 0.14 1.0 T 4 -133.2975169 -0.980698E-05 0.366E-03 0.15 2.9 T 5 -133.2975162 0.690174E-06 0.352E-03 0.15 3.0 T 6 -133.2975172 -0.975322E-06 0.896E-04 0.15 12.0 T 7 -133.2975173 -0.699629E-07 0.501E-04 0.15 21.4 T SCC iter. ... 0 min, 0.196 sec gradient ... 0 min, 0.048 sec * total energy : -131.3472205 Eh change -0.6935849E-05 Eh gradient norm : 0.0003586 Eh/α predicted -0.2675759E-05 ( -61.42%) displ. norm : 0.0909953 α lambda -0.8158412E-05 maximum displ.: 0.0599058 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -133.2972218 -0.133297E+03 0.146E-02 0.14 0.0 T 2 -133.2963757 0.846151E-03 0.832E-02 0.18 1.0 T 3 -133.2972236 -0.847948E-03 0.155E-02 0.14 1.0 T 4 -133.2972332 -0.960656E-05 0.548E-03 0.14 2.0 T 5 -133.2972315 0.177663E-05 0.566E-03 0.15 1.9 T 6 -133.2972342 -0.277555E-05 0.162E-03 0.15 6.6 T 7 -133.2972345 -0.266321E-06 0.854E-04 0.15 12.6 T 8 -133.2972346 -0.560783E-07 0.254E-04 0.15 42.2 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.052 sec * total energy : -131.3472309 Eh change -0.1036290E-04 Eh gradient norm : 0.0007877 Eh/α predicted -0.4096230E-05 ( -60.47%) displ. norm : 0.1352584 α lambda -0.1069157E-04 maximum displ.: 0.0877565 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -133.2970844 -0.133297E+03 0.196E-02 0.14 0.0 T 2 -133.2959457 0.113866E-02 0.977E-02 0.18 1.0 T 3 -133.2970632 -0.111748E-02 0.251E-02 0.14 1.0 T 4 -133.2971030 -0.397583E-04 0.682E-03 0.15 1.6 T 5 -133.2971031 -0.172902E-06 0.439E-03 0.15 2.4 T 6 -133.2971031 0.484266E-08 0.212E-03 0.15 5.1 T 7 -133.2971034 -0.257802E-06 0.148E-03 0.15 7.3 T 8 -133.2971036 -0.242495E-06 0.349E-04 0.15 30.8 T 9 -133.2971036 0.589080E-08 0.286E-04 0.15 37.5 T SCC iter. ... 0 min, 0.293 sec gradient ... 0 min, 0.041 sec * total energy : -131.3472442 Eh change -0.1334497E-04 Eh gradient norm : 0.0009549 Eh/α predicted -0.5392580E-05 ( -59.59%) displ. norm : 0.1641943 α lambda -0.1122163E-04 maximum displ.: 0.1067676 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -133.2970210 -0.133297E+03 0.210E-02 0.14 0.0 T 2 -133.2961501 0.870970E-03 0.862E-02 0.18 1.0 T 3 -133.2968908 -0.740723E-03 0.395E-02 0.14 1.0 T 4 -133.2970350 -0.144200E-03 0.814E-03 0.15 1.3 T 5 -133.2970305 0.451847E-05 0.749E-03 0.14 1.4 T 6 -133.2970357 -0.521714E-05 0.185E-03 0.15 5.8 T 7 -133.2970359 -0.243011E-06 0.745E-04 0.15 14.4 T 8 -133.2970358 0.883870E-07 0.101E-03 0.15 10.6 T 9 -133.2970360 -0.130784E-06 0.215E-04 0.15 49.9 T SCC iter. ... 0 min, 0.240 sec gradient ... 0 min, 0.040 sec * total energy : -131.3472586 Eh change -0.1437498E-04 Eh gradient norm : 0.0008501 Eh/α predicted -0.5683092E-05 ( -60.47%) displ. norm : 0.1882570 α lambda -0.1194595E-04 maximum displ.: 0.1232372 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -133.2970757 -0.133297E+03 0.229E-02 0.14 0.0 T 2 -133.2964949 0.580770E-03 0.725E-02 0.17 1.0 T 3 -133.2966268 -0.131907E-03 0.637E-02 0.13 1.0 T 4 -133.2970818 -0.454959E-03 0.107E-02 0.15 1.0 T 5 -133.2970736 0.818232E-05 0.106E-02 0.14 1.0 T 6 -133.2970859 -0.122593E-04 0.223E-03 0.15 4.8 T 7 -133.2970864 -0.524824E-06 0.830E-04 0.15 12.9 T 8 -133.2970863 0.572967E-07 0.857E-04 0.15 12.5 T SCC iter. ... 0 min, 0.270 sec gradient ... 0 min, 0.040 sec * total energy : -131.3472742 Eh change -0.1558097E-04 Eh gradient norm : 0.0005388 Eh/α predicted -0.6070407E-05 ( -61.04%) displ. norm : 0.2141811 α lambda -0.1305192E-04 maximum displ.: 0.1406180 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -133.2972759 -0.133297E+03 0.253E-02 0.14 0.0 T 2 -133.2969548 0.321104E-03 0.577E-02 0.16 1.0 T 3 -133.2962770 0.677791E-03 0.905E-02 0.12 1.0 T 4 -133.2972735 -0.996498E-03 0.137E-02 0.15 1.0 T 5 -133.2972781 -0.461749E-05 0.772E-03 0.14 1.4 T 6 -133.2972822 -0.410950E-05 0.292E-03 0.15 3.7 T 7 -133.2972832 -0.970612E-06 0.773E-04 0.15 13.9 T 8 -133.2972831 0.777888E-07 0.924E-04 0.15 11.6 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.045 sec * total energy : -131.3472912 Eh change -0.1703288E-04 Eh gradient norm : 0.0003399 Eh/α predicted -0.6659896E-05 ( -60.90%) displ. norm : 0.2470044 α lambda -0.1408752E-04 maximum displ.: 0.1621069 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -133.2973323 -0.133297E+03 0.295E-02 0.14 0.0 T 2 -133.2969146 0.417688E-03 0.656E-02 0.17 1.0 T 3 -133.2959549 0.959701E-03 0.106E-01 0.12 1.0 T 4 -133.2973260 -0.137113E-02 0.170E-02 0.15 1.0 T 5 -133.2973347 -0.869710E-05 0.924E-03 0.14 1.2 T 6 -133.2973401 -0.536638E-05 0.406E-03 0.15 2.6 T 7 -133.2973421 -0.201464E-05 0.103E-03 0.15 10.4 T 8 -133.2973420 0.620412E-07 0.102E-03 0.15 10.5 T 9 -133.2973421 -0.100537E-06 0.237E-04 0.15 45.2 T 10 -133.2973421 -0.187185E-08 0.161E-04 0.15 66.5 T SCC iter. ... 0 min, 0.267 sec gradient ... 0 min, 0.041 sec * total energy : -131.3473094 Eh change -0.1819871E-04 Eh gradient norm : 0.0005920 Eh/α predicted -0.7235184E-05 ( -60.24%) displ. norm : 0.2641935 α lambda -0.1409432E-04 maximum displ.: 0.1733519 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -133.2973733 -0.133297E+03 0.315E-02 0.14 0.0 T 2 -133.2966987 0.674556E-03 0.795E-02 0.17 1.0 T 3 -133.2962221 0.476615E-03 0.991E-02 0.12 1.0 T 4 -133.2973713 -0.114922E-02 0.178E-02 0.15 1.0 T 5 -133.2973675 0.380487E-05 0.136E-02 0.14 1.0 T 6 -133.2973853 -0.178283E-04 0.421E-03 0.15 2.5 T 7 -133.2973875 -0.215282E-05 0.115E-03 0.15 9.3 T 8 -133.2973875 0.122624E-07 0.925E-04 0.15 11.6 T 9 -133.2973876 -0.695444E-07 0.276E-04 0.15 38.9 T SCC iter. ... 0 min, 0.281 sec gradient ... 0 min, 0.045 sec * total energy : -131.3473273 Eh change -0.1783137E-04 Eh gradient norm : 0.0007786 Eh/α predicted -0.7268848E-05 ( -59.24%) displ. norm : 0.2689158 α lambda -0.1384985E-04 maximum displ.: 0.1764763 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -133.2974603 -0.133297E+03 0.305E-02 0.14 0.0 T 2 -133.2968357 0.624636E-03 0.757E-02 0.17 1.0 T 3 -133.2964336 0.402012E-03 0.938E-02 0.12 1.0 T 4 -133.2974618 -0.102819E-02 0.170E-02 0.15 1.0 T 5 -133.2974622 -0.389780E-06 0.106E-02 0.14 1.0 T 6 -133.2974706 -0.839740E-05 0.455E-03 0.15 2.4 T 7 -133.2974732 -0.257256E-05 0.103E-03 0.15 10.4 T 8 -133.2974732 -0.100231E-07 0.797E-04 0.15 13.5 T 9 -133.2974733 -0.499015E-07 0.246E-04 0.15 43.6 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.048 sec * total energy : -131.3473445 Eh change -0.1728211E-04 Eh gradient norm : 0.0007374 Eh/α predicted -0.7149479E-05 ( -58.63%) displ. norm : 0.2641019 α lambda -0.1320715E-04 maximum displ.: 0.1736543 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -133.2974164 -0.133297E+03 0.285E-02 0.14 0.0 T 2 -133.2968763 0.540070E-03 0.698E-02 0.17 1.0 T 3 -133.2965509 0.325387E-03 0.861E-02 0.13 1.0 T 4 -133.2974200 -0.869074E-03 0.156E-02 0.15 1.0 T 5 -133.2974223 -0.226039E-05 0.768E-03 0.14 1.4 T 6 -133.2974246 -0.228458E-05 0.456E-03 0.15 2.4 T 7 -133.2974272 -0.262837E-05 0.920E-04 0.15 11.7 T 8 -133.2974272 -0.106584E-07 0.696E-04 0.15 15.4 T 9 -133.2974272 -0.392185E-07 0.223E-04 0.15 48.1 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.046 sec * total energy : -131.3473612 Eh change -0.1663059E-04 Eh gradient norm : 0.0005309 Eh/α predicted -0.6809657E-05 ( -59.05%) displ. norm : 0.2676327 α lambda -0.1285169E-04 maximum displ.: 0.1760714 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -133.2973663 -0.133297E+03 0.277E-02 0.14 0.0 T 2 -133.2969101 0.456198E-03 0.641E-02 0.17 1.0 T 3 -133.2964660 0.444082E-03 0.871E-02 0.12 1.0 T 4 -133.2973704 -0.904365E-03 0.152E-02 0.15 1.0 T 5 -133.2973728 -0.245975E-05 0.611E-03 0.14 1.8 T 6 -133.2973726 0.272620E-06 0.470E-03 0.15 2.3 T 7 -133.2973754 -0.283421E-05 0.949E-04 0.15 11.3 T 8 -133.2973754 -0.237480E-07 0.653E-04 0.15 16.4 T 9 -133.2973754 -0.358086E-07 0.228E-04 0.15 47.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.049 sec * total energy : -131.3473778 Eh change -0.1665006E-04 Eh gradient norm : 0.0003295 Eh/α predicted -0.6633753E-05 ( -60.16%) displ. norm : 0.2862532 α lambda -0.1316767E-04 maximum displ.: 0.1881251 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -133.2972727 -0.133297E+03 0.278E-02 0.14 0.0 T 2 -133.2970569 0.215762E-03 0.473E-02 0.16 1.0 T 3 -133.2958546 0.120229E-02 0.106E-01 0.12 1.0 T 4 -133.2972700 -0.141540E-02 0.173E-02 0.15 1.0 T 5 -133.2972760 -0.596806E-05 0.548E-03 0.15 2.0 T 6 -133.2972760 0.440659E-07 0.426E-03 0.15 2.5 T 7 -133.2972782 -0.223174E-05 0.110E-03 0.15 9.7 T 8 -133.2972782 -0.126583E-07 0.787E-04 0.15 13.6 T 9 -133.2972783 -0.643601E-07 0.228E-04 0.15 47.1 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.047 sec * total energy : -131.3473944 Eh change -0.1659653E-04 Eh gradient norm : 0.0003954 Eh/α predicted -0.6824601E-05 ( -58.88%) displ. norm : 0.2701721 α lambda -0.1141855E-04 maximum displ.: 0.1777629 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -133.2971528 -0.133297E+03 0.256E-02 0.14 0.0 T 2 -133.2971500 0.277251E-05 0.256E-02 0.14 1.0 T 3 -133.2971420 0.798564E-05 0.182E-02 0.15 1.0 T 4 -133.2956244 0.151759E-02 0.108E-01 0.12 1.0 T 5 -133.2971325 -0.150805E-02 0.132E-02 0.15 1.0 T 6 -133.2971551 -0.225765E-04 0.173E-03 0.15 6.2 T 7 -133.2971551 -0.159769E-07 0.136E-03 0.15 7.9 T 8 -133.2971553 -0.225290E-06 0.462E-04 0.14 23.2 T 9 -133.2971553 -0.608355E-08 0.148E-04 0.14 72.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.049 sec * total energy : -131.3474083 Eh change -0.1391793E-04 Eh gradient norm : 0.0005480 Eh/α predicted -0.5895734E-05 ( -57.64%) displ. norm : 0.2025463 α lambda -0.8411141E-05 maximum displ.: 0.1337882 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -133.2972815 -0.133297E+03 0.182E-02 0.14 0.0 T 2 -133.2971937 0.877914E-04 0.319E-02 0.14 1.0 T 3 -133.2969816 0.212076E-03 0.493E-02 0.16 1.0 T 4 -133.2972622 -0.280578E-03 0.163E-02 0.14 1.0 T 5 -133.2972812 -0.190537E-04 0.419E-03 0.15 2.6 T 6 -133.2972831 -0.188149E-05 0.982E-04 0.14 10.9 T 7 -133.2972831 0.446130E-07 0.792E-04 0.14 13.5 T 8 -133.2972831 -0.559222E-07 0.385E-04 0.14 27.8 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.041 sec * total energy : -131.3474187 Eh change -0.1035677E-04 Eh gradient norm : 0.0004780 Eh/α predicted -0.4283913E-05 ( -58.64%) displ. norm : 0.1599781 α lambda -0.7230795E-05 maximum displ.: 0.1059190 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -133.2973771 -0.133297E+03 0.145E-02 0.15 0.0 T 2 -133.2969171 0.460015E-03 0.609E-02 0.13 1.0 T 3 -133.2973334 -0.416343E-03 0.208E-02 0.15 1.0 T 4 -133.2973791 -0.456636E-04 0.978E-03 0.14 1.1 T 5 -133.2973804 -0.128500E-05 0.192E-03 0.14 5.6 T 6 -133.2973802 0.114577E-06 0.153E-03 0.14 7.0 T 7 -133.2973805 -0.261421E-06 0.322E-04 0.14 33.3 T 8 -133.2973805 0.147380E-07 0.381E-04 0.14 28.1 T SCC iter. ... 0 min, 0.230 sec gradient ... 0 min, 0.047 sec * total energy : -131.3474274 Eh change -0.8757935E-05 Eh gradient norm : 0.0003897 Eh/α predicted -0.3659666E-05 ( -58.21%) displ. norm : 0.1261246 α lambda -0.5957007E-05 maximum displ.: 0.0841448 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -133.2973747 -0.133297E+03 0.114E-02 0.15 0.0 T 2 -133.2966278 0.746960E-03 0.759E-02 0.12 1.0 T 3 -133.2973721 -0.744301E-03 0.102E-02 0.15 1.0 T 4 -133.2973793 -0.721977E-05 0.704E-03 0.14 1.5 T 5 -133.2973794 -0.936324E-07 0.160E-03 0.14 6.7 T 6 -133.2973793 0.346040E-07 0.109E-03 0.14 9.8 T 7 -133.2973794 -0.959490E-07 0.241E-04 0.14 44.6 T 8 -133.2973794 0.305440E-08 0.206E-04 0.14 52.0 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.040 sec * total energy : -131.3474345 Eh change -0.7052391E-05 Eh gradient norm : 0.0002532 Eh/α predicted -0.3003933E-05 ( -57.41%) displ. norm : 0.0887497 α lambda -0.4203062E-05 maximum displ.: 0.0593954 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -133.2974499 -0.133297E+03 0.720E-03 0.15 0.0 T 2 -133.2972426 0.207301E-03 0.402E-02 0.13 1.0 T 3 -133.2974455 -0.202884E-03 0.784E-03 0.15 1.4 T 4 -133.2974513 -0.578059E-05 0.498E-03 0.14 2.2 T 5 -133.2974512 0.953201E-07 0.166E-03 0.14 6.5 T 6 -133.2974514 -0.202047E-06 0.737E-04 0.14 14.6 T 7 -133.2974515 -0.505501E-07 0.122E-04 0.14 87.8 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.040 sec * total energy : -131.3474396 Eh change -0.5083337E-05 Eh gradient norm : 0.0002372 Eh/α predicted -0.2112453E-05 ( -58.44%) displ. norm : 0.0710686 α lambda -0.3478924E-05 maximum displ.: 0.0461978 α in ANC's #1, #6, #2, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -133.2974761 -0.133297E+03 0.595E-03 0.15 0.0 T 2 -133.2973513 0.124856E-03 0.312E-02 0.14 1.0 T 3 -133.2974728 -0.121547E-03 0.699E-03 0.15 1.5 T 4 -133.2974770 -0.414265E-05 0.399E-03 0.14 2.7 T 5 -133.2974771 -0.995313E-07 0.747E-04 0.14 14.4 T 6 -133.2974771 -0.120610E-08 0.507E-04 0.14 21.1 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.036 sec * total energy : -131.3474440 Eh change -0.4379151E-05 Eh gradient norm : 0.0002661 Eh/α predicted -0.1746150E-05 ( -60.13%) displ. norm : 0.0771372 α lambda -0.3863215E-05 maximum displ.: 0.0466805 α in ANC's #1, #6, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 65 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0213947 Eh -13.4254 kcal/mol total RMSD : 1.0462088 a0 0.5536 Å total power (kW/mol): -0.8641819 (step) -2.5630 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 21.916 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.374 sec ( 1.707%) ANC generation ... 0 min, 0.058 sec ( 0.265%) coordinate transformation ... 0 min, 0.005 sec ( 0.021%) single point calculation ... 0 min, 21.395 sec ( 97.619%) optimization log ... 0 min, 0.027 sec ( 0.125%) hessian update ... 0 min, 0.012 sec ( 0.055%) rational function ... 0 min, 0.017 sec ( 0.079%) ================ final structure: ================ 87 xtb: 6.5.1 (b24c23e) N -2.77804193791243 1.85022845166686 3.46252261291555 Mo -4.30523276284648 2.59822863384864 4.39709211964197 N -5.62411103787596 1.42383444250412 5.20900633204675 C -5.24606146389501 0.31218555233634 6.05281072546323 C -3.71903630630551 0.25233622048854 6.15296035631973 N -3.17450577533455 1.60098928952372 6.06871669317451 C -1.77313110778633 1.61235069921429 5.67317774477561 C -1.65464174596406 1.27627911253645 4.18492895754396 C -3.41054409747279 2.36775005652019 7.28713020530740 C -3.44880117935765 3.85875106157414 6.94659558092457 N -4.14795073597871 4.03910968885224 5.68759049741980 H -0.70585611766450 1.68424208369702 3.79743582908418 H -1.60579551740741 0.18292585151560 4.04807823931793 H -1.38707776763969 2.62370144705276 5.82752838324457 H -1.17459688561791 0.91325930473469 6.27907636172228 H -3.96984685128674 4.39609887512306 7.75529115319004 H -2.42383121306231 4.26530348195157 6.90710534260944 H -4.38819323567549 2.08469259145090 7.68621943486689 H -2.64730470730904 2.15656542685850 8.05153844779414 H -5.61237083150024 -0.64439940671969 5.64124256135998 H -5.70166817783740 0.42258471971397 7.05428170695019 H -3.34396364009422 -0.32088271005488 5.30164808479345 H -3.40808418202353 -0.25350264012098 7.08029141125111 C -2.55423430355223 1.85147902791190 2.03668807144637 C -2.64900035473331 0.46514702033260 1.34680234523757 C -4.05892644550453 -0.03059080377034 1.30300690393433 N -4.83029303903313 0.55181774432499 0.40388374309883 C -6.08345533045883 0.12260068082773 0.27182905747140 N -6.64704361702507 -0.87080755967066 0.90097087674113 C -5.89581868806906 -1.49643528629365 1.83675313679177 C -6.46003879424224 -2.57431967012925 2.54849646756835 C -5.73206301352707 -3.21794566310407 3.51472522318625 C -4.41634386634864 -2.82266779084693 3.79094315286139 C -3.83824090589340 -1.78754882909910 3.10219718091764 C -4.55921427471935 -1.08755029861075 2.11361664948494 C -4.65028675067975 5.37811616412261 5.51221819844365 C -3.57846458577304 6.39094220185824 5.03010666395104 C -3.12713397972944 6.00186441787635 3.65917112021779 N -3.91507566092579 6.38352143555641 2.67705145229502 C -3.58545811390211 6.03534005590908 1.43242699332298 N -2.50222612788126 5.42464144957218 1.04697815692373 C -1.63141651313486 5.06827682705944 2.01651148774131 C -0.39882328883405 4.49120249735560 1.64404351634474 C 0.51852568657925 4.15013335361355 2.60016090580799 C 0.24043725870746 4.36628966984308 3.95844815412007 C -0.94702190289993 4.92715576628136 4.34793723105107 C -1.91812588197664 5.29523050513627 3.39285216073035 C -7.04618310492003 1.48865807770349 4.97058701477995 C -7.38819482890939 0.89034020068970 3.59143939684494 C -8.85596124234829 0.81571925416048 3.35308413967409 N -9.39965928708298 1.78237793144429 2.64830733309195 C -10.72143835782866 1.74721655194816 2.44737654737288 N -11.56245079334713 0.85548121844795 2.88193720038827 C -11.04782545161783 -0.15941541714493 3.61522315184933 C -11.91355359142546 -1.15326889769897 4.11478414752215 C -11.41083907832728 -2.18699435584636 4.85575354554653 C -10.03524078380869 -2.27000789891958 5.12335673687400 C -9.17289741589630 -1.31737050771409 4.65262467978747 C -9.65464422124328 -0.23556957165050 3.88923340492419 H -3.31167131668034 2.49689246770162 1.58645330058884 H -1.55235587000898 2.25571719486640 1.81452655945079 H -1.98044350767349 -0.25000196240176 1.82394458255642 H -2.32338758741823 0.61436658814070 0.31586270706099 H -6.68655643129644 0.64163630288059 -0.46356057560811 H -7.47269754186371 -2.85976270719673 2.30980713711100 H -6.16691705148222 -4.04009540982981 4.06329116289781 H -3.85305760022706 -3.35105548143925 4.54626347840362 H -2.81094253168123 -1.52167231827036 3.30055683428054 H -5.42840562319201 5.34148765694459 4.74542668449623 H -5.08053716366898 5.75543953829247 6.45423558600940 H -4.05919278845217 7.36757153210403 4.96670037008380 H -2.75301288329118 6.44225409337619 5.73862402493424 H -4.28502966596901 6.33025418353166 0.65955573017920 H -0.20883259463435 4.34658544269496 0.59180159755207 H 1.46654368980736 3.71795749982182 2.31514907549556 H 0.98400215568240 4.10288259369672 4.69704762237570 H -1.12105872127079 5.13454829389799 5.39338331953567 H -7.59683581992565 0.95267187141415 5.75867620101362 H -7.36205888063792 2.53832557553866 4.97203327073942 H -6.92416081100801 1.54718915892508 2.85226566311910 H -6.94779994380495 -0.10565406407420 3.52679199326994 H -11.12629074265072 2.56029535528308 1.85616607191550 H -12.96508713412523 -1.06657952921415 3.89083696984106 H -12.07074717872009 -2.95088344917267 5.23917948363306 H -9.65980139017119 -3.09776069002558 5.70649316297824 H -8.11622689284302 -1.39273171913945 4.85665397781471 N -5.19716624462145 3.34163824592550 3.13608707822715 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9404 N1-C8=1.4537 N1-C24=1.4433 Mo2-N1=1.9404 Mo2-N3=1.9437 Mo2-N6=2.2511 Mo2-N11=1.9407 Mo2-N87=1.7142 N3-Mo2=1.9437 N3-C4=1.4459 N3-C48=1.4434 C4-N3=1.4459 C4-C5=1.5315 C4-H20=1.1039 C4-H21=1.1058 C5-C4=1.5315 C5-N6=1.4569 C5-H22=1.0927 C5-H23=1.1011 N6-Mo2=2.2511 N6-C5=1.4569 N6-C7=1.4562 N6-C9=1.4588 C7-N6=1.4562 C7-C8=1.5303 C7-H14=1.0935 C7-H15=1.1019 C8-N1=1.4537 C8-C7=1.5303 C8-H12=1.1031 C8-H13=1.1030 C9-N6=1.4588 C9-C10=1.5299 C9-H18=1.0932 C9-H19=1.1007 C10-C9=1.5299 C10-N11=1.4514 C10-H16=1.1019 C10-H17=1.1034 N11-Mo2=1.9407 N11-C10=1.4514 N11-C36=1.4408 H12-C8=1.1031 H13-C8=1.1030 H14-C7=1.0935 H15-C7=1.1019 H16-C10=1.1019 H17-C10=1.1034 H18-C9=1.0932 H19-C9=1.1007 H20-C4=1.1039 H21-C4=1.1058 H22-C5=1.0927 H23-C5=1.1011 C24-N1=1.4433 C24-C25=1.5514 C24-H60=1.0922 C24-H61=1.1030 C25-C24=1.5514 C25-C26=1.4952 C25-H62=1.0891 C25-H63=1.0914 C26-C25=1.4952 C26-N27=1.3201 C26-C35=1.4229 N27-C26=1.3201 N27-C28=1.3312 C28-N27=1.3312 C28-N29=1.3040 C28-H64=1.0835 N29-C28=1.3040 N29-C30=1.3533 C30-N29=1.3533 C30-C31=1.4095 C30-C35=1.4249 C31-C30=1.4095 C31-C32=1.3703 C31-H65=1.0789 C32-C31=1.3703 C32-C33=1.4013 C32-H66=1.0798 C33-C32=1.4013 C33-C34=1.3711 C33-H67=1.0803 C34-C33=1.3711 C34-C35=1.4096 C34-H68=1.0795 C35-C26=1.4229 C35-C30=1.4249 C35-C34=1.4096 C36-N11=1.4408 C36-C37=1.5515 C36-H69=1.0931 C36-H70=1.1022 C37-C36=1.5515 C37-C38=1.4948 C37-H71=1.0904 C37-H72=1.0890 C38-C37=1.4948 C38-N39=1.3157 C38-C47=1.4255 N39-C38=1.3157 N39-C40=1.3338 C40-N39=1.3338 C40-N41=1.3019 C40-H73=1.0834 N41-C40=1.3019 N41-C42=1.3510 C42-N41=1.3510 C42-C43=1.4110 C42-C47=1.4241 C43-C42=1.4110 C43-C44=1.3682 C43-H74=1.0790 C44-C43=1.3682 C44-C45=1.4032 C44-H75=1.0802 C45-C44=1.4032 C45-C46=1.3698 C45-H76=1.0806 C46-C45=1.3698 C46-C47=1.4109 C46-H77=1.0799 C47-C38=1.4255 C47-C42=1.4241 C47-C46=1.4109 C48-N3=1.4434 C48-C49=1.5418 C48-H78=1.1007 C48-H79=1.0962 C49-C48=1.5418 C49-C50=1.4889 C49-H80=1.0923 C49-H81=1.0909 C50-C49=1.4889 C50-N51=1.3141 C50-C59=1.4250 N51-C50=1.3141 N51-C52=1.3374 C52-N51=1.3374 C52-N53=1.3005 C52-H82=1.0838 N53-C52=1.3005 N53-C54=1.3537 C54-N53=1.3537 C54-C55=1.4095 C54-C59=1.4219 C55-C54=1.4095 C55-C56=1.3676 C55-H83=1.0786 C56-C55=1.3676 C56-C57=1.4038 C56-H84=1.0798 C57-C56=1.4038 C57-C58=1.3685 C57-H85=1.0799 C58-C57=1.3685 C58-C59=1.4089 C58-H86=1.0788 C59-C50=1.4250 C59-C54=1.4219 C59-C58=1.4089 H60-C24=1.0922 H61-C24=1.1030 H62-C25=1.0891 H63-C25=1.0914 H64-C28=1.0835 H65-C31=1.0789 H66-C32=1.0798 H67-C33=1.0803 H68-C34=1.0795 H69-C36=1.0931 H70-C36=1.1022 H71-C37=1.0904 H72-C37=1.0890 H73-C40=1.0834 H74-C43=1.0790 H75-C44=1.0802 H76-C45=1.0806 H77-C46=1.0799 H78-C48=1.1007 H79-C48=1.0962 H80-C49=1.0923 H81-C49=1.0909 H82-C52=1.0838 H83-C55=1.0786 H84-C56=1.0798 H85-C57=1.0799 H86-C58=1.0788 N87-Mo2=1.7142 C H Rav=1.0908 sigma=0.0093 Rmin=1.0786 Rmax=1.1058 39 C C Rav=1.4381 sigma=0.0604 Rmin=1.3676 Rmax=1.5515 30 N C Rav=1.3794 sigma=0.0630 Rmin=1.3005 Rmax=1.4588 21 Mo N Rav=1.9580 sigma=0.1710 Rmin=1.7142 Rmax=2.2511 5 selected bond angles (degree) -------------------- C8-N1-Mo2=121.40 C24-N1-Mo2=126.69 C24-N1-C8=111.80 N3-Mo2-N1=120.15 N6-Mo2-N1= 77.97 N6-Mo2-N3= 76.29 N11-Mo2-N1=122.87 N11-Mo2-N3=103.05 N11-Mo2-N6= 78.14 N87-Mo2-N1=102.85 N87-Mo2-N3=102.49 N87-Mo2-N6=178.77 N87-Mo2-N11=102.08 C4-N3-Mo2=122.07 C48-N3-Mo2=124.92 C48-N3-C4=112.86 C5-C4-N3=109.20 H20-C4-N3=111.22 H20-C4-C5=108.75 H21-C4-N3=110.12 H21-C4-C5=110.82 H21-C4-H20=106.71 N6-C5-C4=109.43 H22-C5-C4=108.17 H22-C5-N6=108.20 H23-C5-C4=110.77 H23-C5-N6=111.62 H23-C5-H22=108.55 C5-N6-Mo2=105.38 C7-N6-Mo2=106.16 C7-N6-C5=112.50 C9-N6-Mo2=107.82 C9-N6-C5=112.20 C9-N6-C7=112.24 C8-C7-N6=109.69 H14-C7-N6=107.98 H14-C7-C8=108.24 H15-C7-N6=111.62 H15-C7-C8=110.69 H15-C7-H14=108.51 C7-C8-N1=109.68 H12-C8-N1=110.13 H12-C8-C7=109.09 H13-C8-N1=111.34 H13-C8-C7=109.99 H13-C8-H12=106.56 C10-C9-N6=109.29 H18-C9-N6=108.27 H18-C9-C10=108.13 H19-C9-N6=111.53 H19-C9-C10=111.03 H19-C9-H18=108.48 N11-C10-C9=109.04 H16-C10-C9=108.89 H16-C10-N11=110.38 H17-C10-C9=110.11 H17-C10-N11=111.76 H17-C10-H16=106.61 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=284.40 N3-Mo2-N1-C24=108.35 N6-Mo2-N1-C8=350.56 N6-Mo2-N1-C24=174.51 N11-Mo2-N1-C8= 57.73 N11-Mo2-N1-C24=241.69 N87-Mo2-N1-C8=171.50 N87-Mo2-N1-C24=355.45 C4-N3-Mo2-N1= 48.27 C4-N3-Mo2-N6=341.22 C4-N3-Mo2-N11=267.11 C4-N3-Mo2-N87=161.35 C48-N3-Mo2-N1=233.11 C48-N3-Mo2-N6=166.05 C48-N3-Mo2-N11= 91.94 C48-N3-Mo2-N87=346.19 C5-C4-N3-Mo2=359.52 C5-C4-N3-C48=175.22 H20-C4-N3-Mo2=239.51 H20-C4-N3-C48= 55.20 H21-C4-N3-Mo2=121.43 H21-C4-N3-C48=297.13 N6-C5-C4-N3= 31.77 N6-C5-C4-H20=153.29 N6-C5-C4-H21=270.28 H22-C5-C4-N3=274.10 H22-C5-C4-H20= 35.62 H22-C5-C4-H21=152.62 H23-C5-C4-N3=155.24 H23-C5-C4-H20=276.77 H23-C5-C4-H21= 33.76 C5-N6-Mo2-N1=268.76 C5-N6-Mo2-N3= 34.25 C5-N6-Mo2-N11=141.04 C5-N6-Mo2-N87= 40.59 C7-N6-Mo2-N1= 28.29 C7-N6-Mo2-N3=153.78 C7-N6-Mo2-N11=260.57 C7-N6-Mo2-N87=160.12 C9-N6-Mo2-N1=148.75 C9-N6-Mo2-N3=274.25 C9-N6-Mo2-N11= 21.04 C9-N6-Mo2-N87=280.59 Mo2-N6-C5-C4=316.09 Mo2-N6-C5-H22= 73.73 Mo2-N6-C5-H23=193.11 C7-N6-C5-C4=200.85 C7-N6-C5-H22=318.50 C7-N6-C5-H23= 77.88 C9-N6-C5-C4= 73.16 C9-N6-C5-H22=190.81 C9-N6-C5-H23=310.18 C8-C7-N6-Mo2=318.73 C8-C7-N6-C5= 73.50 C8-C7-N6-C9=201.17 H14-C7-N6-Mo2= 76.49 H14-C7-N6-C5=191.26 H14-C7-N6-C9=318.93 H15-C7-N6-Mo2=195.67 H15-C7-N6-C5=310.44 H15-C7-N6-C9= 78.11 C7-C8-N1-Mo2=349.20 C7-C8-N1-C24=165.79 H12-C8-N1-Mo2=229.14 H12-C8-N1-C24= 45.73 H13-C8-N1-Mo2=111.17 H13-C8-N1-C24=287.76 N1-C8-C7-N6= 35.79 N1-C8-C7-H14=278.20 N1-C8-C7-H15=159.40 H12-C8-C7-N6=156.49 H12-C8-C7-H14= 38.90 H12-C8-C7-H15=280.10 H13-C8-C7-N6=273.02 H13-C8-C7-H14=155.43 H13-C8-C7-H15= 36.63 C10-C9-N6-Mo2=322.28 C10-C9-N6-C5=206.67 C10-C9-N6-C7= 78.84 H18-C9-N6-Mo2= 79.85 H18-C9-N6-C5=324.24 H18-C9-N6-C7=196.41 H19-C9-N6-Mo2=199.12 H19-C9-N6-C5= 83.52 H19-C9-N6-C7=315.69 N11-C10-C9-N6= 39.44 N11-C10-C9-H18=281.79 N11-C10-C9-H19=162.89 H16-C10-C9-N6=159.93 H16-C10-C9-H18= 42.28 H16-C10-C9-H19=283.38 H17-C10-C9-N6=276.49 H17-C10-C9-H18=158.83 H17-C10-C9-H19= 39.94 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 237 : : # atomic orbitals 236 : : # shells 136 : : # electrons 244 : : 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 -133.2974771 -0.133297E+03 0.131E-04 0.14 0.0 T 2 -133.2974771 0.290808E-07 0.502E-04 0.14 21.4 T 3 -133.2974771 -0.150251E-07 0.359E-04 0.14 29.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7009069 -19.0726 ... ... ... ... 116 2.0000 -0.3667987 -9.9811 117 2.0000 -0.3658104 -9.9542 118 2.0000 -0.3648843 -9.9290 119 2.0000 -0.3550180 -9.6605 120 2.0000 -0.3433355 -9.3426 121 2.0000 -0.3397872 -9.2461 122 1.8787 -0.2985413 -8.1237 (HOMO) 123 0.1106 -0.2932412 -7.9795 (LUMO) 124 0.0091 -0.2908153 -7.9135 125 0.0017 -0.2891975 -7.8695 126 -0.2564321 -6.9779 127 -0.2556114 -6.9555 ... ... ... 236 1.3958967 37.9843 ------------------------------------------------------------- HL-Gap 0.0053001 Eh 0.1442 eV Fermi-level -0.2959379 Eh -8.0529 eV SCC (total) 0 d, 0 h, 0 min, 0.117 sec SCC setup ... 0 min, 0.002 sec ( 1.709%) Dispersion ... 0 min, 0.001 sec ( 1.089%) classical contributions ... 0 min, 0.000 sec ( 0.130%) integral evaluation ... 0 min, 0.010 sec ( 8.176%) iterations ... 0 min, 0.066 sec ( 56.278%) molecular gradient ... 0 min, 0.037 sec ( 31.283%) printout ... 0 min, 0.002 sec ( 1.299%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -131.347443963573 Eh :: :: total w/o Gsasa/hb -131.307843269400 Eh :: :: gradient norm 0.000275761506 Eh/a0 :: :: HOMO-LUMO gap 0.144224355435 eV :: ::.................................................:: :: SCC energy -133.297477077585 Eh :: :: -> isotropic ES 0.168487952649 Eh :: :: -> anisotropic ES 0.024650984850 Eh :: :: -> anisotropic XC 0.109148105976 Eh :: :: -> dispersion -0.138654514966 Eh :: :: -> Gsolv -0.064388834075 Eh :: :: -> Gelec -0.024788139903 Eh :: :: -> Gsasa -0.044124574044 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.942065464990 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000003 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00027 estimated CPU time 22.62 min estimated wall time 3.11 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -8.55 10.14 13.26 17.21 19.71 28.29 eigval : 32.70 37.91 40.98 46.55 61.50 65.96 eigval : 74.55 79.26 87.85 105.32 116.52 123.22 eigval : 140.38 151.97 159.12 160.34 163.77 165.85 eigval : 179.05 192.06 203.75 211.31 214.45 220.69 eigval : 227.01 239.88 244.79 263.05 268.51 275.07 eigval : 286.02 289.75 303.09 312.07 327.99 340.19 eigval : 356.63 370.09 380.28 387.58 393.55 399.47 eigval : 417.92 422.38 423.12 428.12 432.56 433.12 eigval : 438.19 445.82 470.96 484.08 486.05 494.32 eigval : 497.94 498.72 501.63 518.63 525.47 538.54 eigval : 541.72 550.87 563.34 577.12 580.29 594.42 eigval : 606.64 619.92 637.34 641.79 656.55 725.11 eigval : 725.89 739.25 754.89 755.98 766.83 767.27 eigval : 770.17 772.88 793.15 804.11 804.38 804.61 eigval : 822.70 852.41 858.54 868.35 870.01 875.80 eigval : 876.53 876.97 888.51 893.70 897.21 901.06 eigval : 902.75 905.42 906.67 911.54 915.78 924.04 eigval : 927.42 928.56 930.11 949.05 951.34 968.30 eigval : 969.77 999.09 1008.83 1015.51 1021.20 1036.34 eigval : 1040.47 1047.02 1052.75 1054.75 1062.32 1065.96 eigval : 1069.34 1071.87 1072.39 1076.39 1080.32 1081.81 eigval : 1091.30 1105.01 1110.16 1125.72 1141.91 1142.13 eigval : 1144.36 1148.02 1149.16 1170.59 1172.23 1179.01 eigval : 1180.27 1180.86 1185.64 1189.70 1195.04 1199.12 eigval : 1203.37 1208.85 1214.80 1230.59 1232.69 1233.43 eigval : 1233.70 1235.80 1237.56 1239.51 1241.46 1243.75 eigval : 1252.31 1255.59 1258.97 1262.27 1278.47 1281.74 eigval : 1296.97 1297.59 1298.86 1311.08 1313.25 1322.79 eigval : 1327.78 1329.93 1334.38 1335.51 1339.06 1340.05 eigval : 1340.74 1352.17 1352.35 1357.09 1357.94 1358.93 eigval : 1378.34 1383.51 1386.00 1430.11 1431.76 1435.54 eigval : 1436.31 1437.97 1454.34 1455.66 1456.34 1457.13 eigval : 1460.12 1462.93 1465.24 1475.53 1485.05 1488.48 eigval : 1492.00 1497.39 1502.09 1515.36 1524.09 1531.72 eigval : 1538.79 1549.15 1557.64 1586.75 1596.59 1602.29 eigval : 2781.08 2804.95 2808.44 2831.73 2833.25 2833.66 eigval : 2852.91 2858.64 2859.35 2861.55 2866.07 2873.37 eigval : 2913.00 2961.88 2968.00 2971.21 2974.12 2977.67 eigval : 2978.14 2985.24 2986.88 2997.99 3006.10 3007.34 eigval : 3039.85 3040.47 3042.50 3070.90 3074.24 3078.96 eigval : 3080.02 3082.02 3087.64 3087.72 3090.63 3096.90 eigval : 3104.03 3105.12 3106.76 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7009073 -19.0727 ... ... ... ... 110 2.0000 -0.4069983 -11.0750 111 2.0000 -0.4000703 -10.8865 112 2.0000 -0.3992766 -10.8649 113 2.0000 -0.3990978 -10.8600 114 2.0000 -0.3825206 -10.4089 115 2.0000 -0.3757985 -10.2260 116 2.0000 -0.3667981 -9.9811 117 2.0000 -0.3658104 -9.9542 118 2.0000 -0.3648843 -9.9290 119 2.0000 -0.3550188 -9.6606 120 2.0000 -0.3433386 -9.3427 121 2.0000 -0.3397905 -9.2462 122 1.8791 -0.2985460 -8.1239 (HOMO) 123 0.1102 -0.2932400 -7.9795 (LUMO) 124 0.0090 -0.2908155 -7.9135 125 0.0017 -0.2891972 -7.8695 126 -0.2564311 -6.9778 127 -0.2556117 -6.9555 128 -0.2537553 -6.9050 129 -0.2339667 -6.3666 130 -0.2308533 -6.2818 131 -0.2192094 -5.9650 132 -0.2176799 -5.9234 133 -0.2146871 -5.8419 ... ... ... 236 1.3958952 37.9842 ------------------------------------------------------------- HL-Gap 0.0053060 Eh 0.1444 eV Fermi-level -0.2959397 Eh -8.0529 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.280 27.235 7.751 2 42 Mo 4.908 0.584 358.760 38.957 3 7 N 2.676 -0.268 26.945 7.709 4 6 C 3.837 0.028 20.072 6.374 5 6 C 3.841 0.000 20.544 6.448 6 7 N 3.522 -0.125 23.706 7.231 7 6 C 3.833 0.000 20.556 6.451 8 6 C 3.843 0.026 20.102 6.378 9 6 C 3.817 -0.001 20.592 6.458 10 6 C 3.840 0.021 20.189 6.392 11 7 N 2.674 -0.264 26.843 7.695 12 1 H 0.923 0.037 2.484 2.465 13 1 H 0.923 0.029 2.602 2.523 14 1 H 0.924 0.065 2.142 2.289 15 1 H 0.923 0.048 2.350 2.397 16 1 H 0.923 0.045 2.379 2.412 17 1 H 0.923 0.032 2.559 2.502 18 1 H 0.924 0.066 2.126 2.280 19 1 H 0.923 0.049 2.335 2.390 20 1 H 0.923 0.031 2.577 2.511 21 1 H 0.922 0.033 2.545 2.495 22 1 H 0.924 0.064 2.158 2.297 23 1 H 0.923 0.048 2.342 2.393 24 6 C 3.807 0.022 20.195 6.397 25 6 C 3.809 -0.079 22.004 6.677 26 6 C 2.957 0.124 25.282 8.247 27 7 N 1.841 -0.283 28.178 7.867 28 6 C 2.898 0.164 24.458 8.109 29 7 N 1.837 -0.297 28.550 7.918 30 6 C 2.992 0.105 25.659 8.309 31 6 C 2.919 -0.048 29.190 8.860 32 6 C 2.916 -0.029 28.726 8.789 33 6 C 2.915 -0.035 28.874 8.811 34 6 C 2.914 -0.040 28.989 8.829 35 6 C 2.974 -0.019 28.475 8.753 36 6 C 3.816 0.017 20.270 6.408 37 6 C 3.809 -0.083 22.067 6.687 38 6 C 2.962 0.134 25.069 8.213 39 7 N 1.841 -0.267 27.779 7.811 40 6 C 2.902 0.167 24.413 8.101 41 7 N 1.838 -0.281 28.135 7.861 42 6 C 2.994 0.109 25.581 8.297 43 6 C 2.919 -0.045 29.112 8.848 44 6 C 2.915 -0.028 28.708 8.786 45 6 C 2.915 -0.034 28.843 8.807 46 6 C 2.914 -0.035 28.881 8.812 47 6 C 2.974 -0.011 28.276 8.722 48 6 C 3.816 0.031 20.049 6.373 49 6 C 3.811 -0.075 21.925 6.665 50 6 C 2.960 0.123 25.300 8.250 51 7 N 1.839 -0.282 28.169 7.865 52 6 C 2.901 0.157 24.609 8.134 53 7 N 1.837 -0.276 28.014 7.844 54 6 C 2.992 0.103 25.717 8.319 55 6 C 2.918 -0.041 29.022 8.834 56 6 C 2.917 -0.022 28.567 8.765 57 6 C 2.916 -0.028 28.708 8.786 58 6 C 2.914 -0.035 28.865 8.810 59 6 C 2.977 -0.021 28.536 8.763 60 1 H 0.924 0.087 1.911 2.162 61 1 H 0.923 0.030 2.592 2.518 62 1 H 0.925 0.052 2.300 2.371 63 1 H 0.924 0.068 2.109 2.271 64 1 H 0.925 0.030 2.585 2.514 65 1 H 0.926 0.050 2.323 2.383 66 1 H 0.926 0.052 2.295 2.369 67 1 H 0.926 0.049 2.333 2.388 68 1 H 0.926 0.036 2.508 2.476 69 1 H 0.924 0.084 1.934 2.175 70 1 H 0.923 0.043 2.412 2.429 71 1 H 0.924 0.074 2.044 2.236 72 1 H 0.925 0.057 2.236 2.338 73 1 H 0.925 0.038 2.472 2.459 74 1 H 0.926 0.058 2.218 2.329 75 1 H 0.926 0.054 2.267 2.355 76 1 H 0.926 0.051 2.302 2.373 77 1 H 0.926 0.044 2.401 2.423 78 1 H 0.923 0.032 2.563 2.504 79 1 H 0.924 0.060 2.201 2.320 80 1 H 0.924 0.093 1.849 2.126 81 1 H 0.924 0.044 2.396 2.421 82 1 H 0.925 0.036 2.502 2.474 83 1 H 0.926 0.060 2.200 2.319 84 1 H 0.926 0.056 2.243 2.342 85 1 H 0.926 0.053 2.281 2.362 86 1 H 0.926 0.039 2.466 2.456 87 7 N 0.857 -0.559 35.598 8.664 Mol. C6AA /au·bohr⁶ : 99861.496389 Mol. C8AA /au·bohr⁸ : 2712570.434696 Mol. α(0) /au : 501.678987 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 3.320 -- 2 Mo 1.071 24 C 1.015 8 C 1.001 2 42 Mo 7.113 -- 87 N 2.632 11 N 1.086 1 N 1.071 3 N 1.061 6 N 0.291 3 7 N 3.310 -- 2 Mo 1.061 48 C 1.009 4 C 1.006 4 6 C 3.990 -- 3 N 1.006 5 C 0.988 20 H 0.954 21 H 0.953 5 6 C 3.977 -- 4 C 0.988 6 N 0.983 23 H 0.966 22 H 0.949 6 7 N 3.387 -- 5 C 0.983 7 C 0.983 9 C 0.980 2 Mo 0.291 7 6 C 3.977 -- 8 C 0.988 6 N 0.983 15 H 0.965 14 H 0.951 8 6 C 3.990 -- 1 N 1.001 7 C 0.988 12 H 0.954 13 H 0.947 9 6 C 3.975 -- 10 C 0.988 6 N 0.980 19 H 0.966 18 H 0.956 10 6 C 3.989 -- 11 N 1.002 9 C 0.988 16 H 0.957 17 H 0.945 11 7 N 3.335 -- 2 Mo 1.086 36 C 1.016 10 C 1.002 12 1 H 0.998 -- 8 C 0.954 13 1 H 0.998 -- 8 C 0.947 14 1 H 0.995 -- 7 C 0.951 15 1 H 0.996 -- 7 C 0.965 16 1 H 0.997 -- 10 C 0.957 17 1 H 0.998 -- 10 C 0.945 18 1 H 0.995 -- 9 C 0.956 19 1 H 0.996 -- 9 C 0.966 20 1 H 0.998 -- 4 C 0.954 21 1 H 0.998 -- 4 C 0.953 22 1 H 0.995 -- 5 C 0.949 23 1 H 0.996 -- 5 C 0.966 24 6 C 3.978 -- 1 N 1.015 25 C 0.950 61 H 0.949 60 H 0.933 25 6 C 3.994 -- 26 C 1.019 62 H 0.965 63 H 0.960 24 C 0.950 26 6 C 3.919 -- 27 N 1.457 35 C 1.234 25 C 1.019 27 7 N 3.040 -- 26 C 1.457 28 C 1.345 28 6 C 3.958 -- 29 N 1.515 27 N 1.345 64 H 0.956 29 7 N 3.015 -- 28 C 1.515 30 C 1.265 30 6 C 3.974 -- 31 C 1.276 29 N 1.265 35 C 1.237 31 6 C 3.964 -- 32 C 1.534 30 C 1.276 65 H 0.967 34 C 0.109 32 6 C 3.971 -- 31 C 1.534 33 C 1.335 66 H 0.969 33 6 C 3.980 -- 34 C 1.533 32 C 1.335 67 H 0.969 34 6 C 3.960 -- 33 C 1.533 35 C 1.280 68 H 0.954 31 C 0.109 35 6 C 3.989 -- 34 C 1.280 30 C 1.237 26 C 1.234 36 6 C 3.982 -- 11 N 1.016 70 H 0.954 37 C 0.946 69 H 0.935 37 6 C 3.991 -- 38 C 1.018 72 H 0.965 71 H 0.963 36 C 0.946 38 6 C 3.958 -- 39 N 1.478 47 C 1.219 37 C 1.018 39 7 N 3.057 -- 38 C 1.478 40 C 1.330 40 6 C 3.965 -- 41 N 1.528 39 N 1.330 73 H 0.956 41 7 N 3.048 -- 40 C 1.528 42 C 1.271 42 6 C 3.977 -- 41 N 1.271 43 C 1.268 47 C 1.236 43 6 C 3.984 -- 44 C 1.548 42 C 1.268 74 H 0.966 46 C 0.115 44 6 C 3.982 -- 43 C 1.548 45 C 1.325 75 H 0.969 45 6 C 3.988 -- 46 C 1.543 44 C 1.325 76 H 0.969 46 6 C 3.986 -- 45 C 1.543 47 C 1.273 77 H 0.952 43 C 0.115 47 6 C 3.989 -- 46 C 1.273 42 C 1.236 38 C 1.219 48 6 C 3.986 -- 3 N 1.009 78 H 0.963 49 C 0.949 79 H 0.943 49 6 C 3.991 -- 50 C 1.025 48 C 0.949 81 H 0.947 80 H 0.940 50 6 C 3.964 -- 51 N 1.490 59 C 1.232 49 C 1.025 51 7 N 3.049 -- 50 C 1.490 52 C 1.321 52 6 C 3.967 -- 53 N 1.542 51 N 1.321 82 H 0.956 53 7 N 3.047 -- 52 C 1.542 54 C 1.265 54 6 C 3.978 -- 55 C 1.274 53 N 1.265 59 C 1.248 55 6 C 3.986 -- 56 C 1.554 54 C 1.274 83 H 0.966 58 C 0.118 56 6 C 3.987 -- 55 C 1.554 57 C 1.324 84 H 0.969 57 6 C 3.989 -- 58 C 1.552 56 C 1.324 85 H 0.969 58 6 C 3.989 -- 57 C 1.552 59 C 1.285 86 H 0.963 55 C 0.118 59 6 C 3.988 -- 58 C 1.285 54 C 1.248 50 C 1.232 60 1 H 0.992 -- 24 C 0.933 61 1 H 0.997 -- 24 C 0.949 62 1 H 0.996 -- 25 C 0.965 63 1 H 0.993 -- 25 C 0.960 64 1 H 0.998 -- 28 C 0.956 65 1 H 0.997 -- 31 C 0.967 66 1 H 0.996 -- 32 C 0.969 67 1 H 0.997 -- 33 C 0.969 68 1 H 0.999 -- 34 C 0.954 69 1 H 0.992 -- 36 C 0.935 70 1 H 0.996 -- 36 C 0.954 71 1 H 0.993 -- 37 C 0.963 72 1 H 0.996 -- 37 C 0.965 73 1 H 0.998 -- 40 C 0.956 74 1 H 0.996 -- 43 C 0.966 75 1 H 0.996 -- 44 C 0.969 76 1 H 0.997 -- 45 C 0.969 77 1 H 0.998 -- 46 C 0.952 78 1 H 0.998 -- 48 C 0.963 79 1 H 0.995 -- 48 C 0.943 80 1 H 0.990 -- 49 C 0.940 81 1 H 0.997 -- 49 C 0.947 82 1 H 0.998 -- 52 C 0.956 83 1 H 0.996 -- 55 C 0.966 84 1 H 0.996 -- 56 C 0.969 85 1 H 0.997 -- 57 C 0.969 86 1 H 0.998 -- 58 C 0.963 87 7 N 2.888 -- 2 Mo 2.632 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 3.492 -1.735 4.741 full: 4.641 -2.758 6.189 20.875 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -89.029 52.246 -10.460 -33.094 7.430 99.490 q+dip: -116.148 71.230 -20.484 -37.276 2.466 136.632 full: -120.291 71.898 -17.562 -39.387 7.956 137.853 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 721.7297055 center of mass at/Å : -5.0038565 1.7524665 3.6856689 moments of inertia/u·Å² : 0.4501693E+04 0.1084670E+05 0.1140668E+05 rotational constants/cm⁻¹ : 0.3744732E-02 0.1554171E-02 0.1477874E-02 * 90 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9404218 2 42 Mo 3 7 N 1.9436684 (max) 3 7 N 4 6 C 1.4459222 4 6 C 5 6 C 1.5314758 5 6 C 6 7 N 1.4568720 6 7 N 7 6 C 1.4561701 1 7 N 8 6 C 1.4537253 7 6 C 8 6 C 1.5303165 6 7 N 9 6 C 1.4588242 9 6 C 10 6 C 1.5298732 2 42 Mo 11 7 N 1.9406861 10 6 C 11 7 N 1.4513558 8 6 C 12 1 H 1.1030771 8 6 C 13 1 H 1.1029668 7 6 C 14 1 H 1.0934770 7 6 C 15 1 H 1.1018554 10 6 C 16 1 H 1.1019165 10 6 C 17 1 H 1.1033621 9 6 C 18 1 H 1.0932483 9 6 C 19 1 H 1.1006605 4 6 C 20 1 H 1.1039139 4 6 C 21 1 H 1.1057621 5 6 C 22 1 H 1.0926995 5 6 C 23 1 H 1.1011391 1 7 N 24 6 C 1.4432934 26 6 C 27 7 N 1.3200867 27 7 N 28 6 C 1.3311956 28 6 C 29 7 N 1.3039599 29 7 N 30 6 C 1.3533062 30 6 C 31 6 C 1.4095240 31 6 C 32 6 C 1.3703290 32 6 C 33 6 C 1.4013059 33 6 C 34 6 C 1.3711476 26 6 C 35 6 C 1.4228632 30 6 C 35 6 C 1.4249042 34 6 C 35 6 C 1.4096426 11 7 N 36 6 C 1.4408455 38 6 C 39 7 N 1.3157027 39 7 N 40 6 C 1.3337797 40 6 C 41 7 N 1.3018892 41 7 N 42 6 C 1.3510368 42 6 C 43 6 C 1.4110399 43 6 C 44 6 C 1.3682171 44 6 C 45 6 C 1.4032111 45 6 C 46 6 C 1.3697927 38 6 C 47 6 C 1.4254677 42 6 C 47 6 C 1.4240872 46 6 C 47 6 C 1.4109252 3 7 N 48 6 C 1.4433763 48 6 C 49 6 C 1.5417538 49 6 C 50 6 C 1.4888654 50 6 C 51 7 N 1.3140575 51 7 N 52 6 C 1.3374265 52 6 C 53 7 N 1.3005142 53 7 N 54 6 C 1.3537219 54 6 C 55 6 C 1.4095359 55 6 C 56 6 C 1.3676060 56 6 C 57 6 C 1.4038425 57 6 C 58 6 C 1.3684820 50 6 C 59 6 C 1.4249769 54 6 C 59 6 C 1.4219126 58 6 C 59 6 C 1.4089499 24 6 C 60 1 H 1.0922367 24 6 C 61 1 H 1.1029619 25 6 C 62 1 H 1.0890690 25 6 C 63 1 H 1.0913876 28 6 C 64 1 H 1.0834791 31 6 C 65 1 H 1.0788551 32 6 C 66 1 H 1.0797931 33 6 C 67 1 H 1.0802750 34 6 C 68 1 H 1.0795272 36 6 C 69 1 H 1.0930600 36 6 C 70 1 H 1.1022184 37 6 C 71 1 H 1.0903784 37 6 C 72 1 H 1.0890365 40 6 C 73 1 H 1.0833766 43 6 C 74 1 H 1.0789920 44 6 C 75 1 H 1.0801602 45 6 C 76 1 H 1.0806486 46 6 C 77 1 H 1.0799344 48 6 C 78 1 H 1.1007200 48 6 C 79 1 H 1.0961668 49 6 C 80 1 H 1.0923169 49 6 C 81 1 H 1.0909316 52 6 C 82 1 H 1.0837586 55 6 C 83 1 H 1.0786058 (min) 56 6 C 84 1 H 1.0798245 57 6 C 85 1 H 1.0798971 58 6 C 86 1 H 1.0788235 2 42 Mo 87 7 N 1.7141579 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0907824 1.1057621 1.0786058 6 C 6 C 26 1.4250018 1.5417538 1.3676060 6 C 7 N 21 1.3793839 1.4588242 1.3005142 7 N 42 Mo 4 1.8847336 1.9436684 1.7141579 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -8.55 10.14 13.26 17.21 19.71 28.29 eigval : 32.70 37.91 40.98 46.55 61.50 65.96 eigval : 74.55 79.26 87.85 105.32 116.52 123.22 eigval : 140.38 151.97 159.12 160.34 163.77 165.85 eigval : 179.05 192.06 203.75 211.31 214.45 220.69 eigval : 227.01 239.88 244.79 263.05 268.51 275.07 eigval : 286.02 289.75 303.09 312.07 327.99 340.19 eigval : 356.63 370.09 380.28 387.58 393.55 399.47 eigval : 417.92 422.38 423.12 428.12 432.56 433.12 eigval : 438.19 445.82 470.96 484.08 486.05 494.32 eigval : 497.94 498.72 501.63 518.63 525.47 538.54 eigval : 541.72 550.87 563.34 577.12 580.29 594.42 eigval : 606.64 619.92 637.34 641.79 656.55 725.11 eigval : 725.89 739.25 754.89 755.98 766.83 767.27 eigval : 770.17 772.88 793.15 804.11 804.38 804.61 eigval : 822.70 852.41 858.54 868.35 870.01 875.80 eigval : 876.53 876.97 888.51 893.70 897.21 901.06 eigval : 902.75 905.42 906.67 911.54 915.78 924.04 eigval : 927.42 928.56 930.11 949.05 951.34 968.30 eigval : 969.77 999.09 1008.83 1015.51 1021.20 1036.34 eigval : 1040.47 1047.02 1052.75 1054.75 1062.32 1065.96 eigval : 1069.34 1071.87 1072.39 1076.39 1080.32 1081.81 eigval : 1091.30 1105.01 1110.16 1125.72 1141.91 1142.13 eigval : 1144.36 1148.02 1149.16 1170.59 1172.23 1179.01 eigval : 1180.27 1180.86 1185.64 1189.70 1195.04 1199.12 eigval : 1203.37 1208.85 1214.80 1230.59 1232.69 1233.43 eigval : 1233.70 1235.80 1237.56 1239.51 1241.46 1243.75 eigval : 1252.31 1255.59 1258.97 1262.27 1278.47 1281.74 eigval : 1296.97 1297.59 1298.86 1311.08 1313.25 1322.79 eigval : 1327.78 1329.93 1334.38 1335.51 1339.06 1340.05 eigval : 1340.74 1352.17 1352.35 1357.09 1357.94 1358.93 eigval : 1378.34 1383.51 1386.00 1430.11 1431.76 1435.54 eigval : 1436.31 1437.97 1454.34 1455.66 1456.34 1457.13 eigval : 1460.12 1462.93 1465.24 1475.53 1485.05 1488.48 eigval : 1492.00 1497.39 1502.09 1515.36 1524.09 1531.72 eigval : 1538.79 1549.15 1557.64 1586.75 1596.59 1602.29 eigval : 2781.08 2804.95 2808.44 2831.73 2833.25 2833.66 eigval : 2852.91 2858.64 2859.35 2861.55 2866.07 2873.37 eigval : 2913.00 2961.88 2968.00 2971.21 2974.12 2977.67 eigval : 2978.14 2985.24 2986.88 2997.99 3006.10 3007.34 eigval : 3039.85 3040.47 3042.50 3070.90 3074.24 3078.96 eigval : 3080.02 3082.02 3087.64 3087.72 3090.63 3096.90 eigval : 3104.03 3105.12 3106.76 reduced masses (amu) 1: 22.78 2: 15.35 3: 20.55 4: 14.20 5: 13.00 6: 20.81 7: 16.50 8: 15.02 9: 13.80 10: 13.43 11: 12.28 12: 15.31 13: 11.97 14: 12.12 15: 21.72 16: 23.19 17: 11.82 18: 12.87 19: 13.10 20: 14.32 21: 14.08 22: 15.31 23: 14.62 24: 18.08 25: 11.27 26: 10.24 27: 11.63 28: 11.28 29: 12.28 30: 11.98 31: 17.59 32: 16.54 33: 11.10 34: 16.55 35: 20.99 36: 16.10 37: 13.32 38: 22.19 39: 13.24 40: 10.81 41: 11.75 42: 17.00 43: 15.88 44: 11.35 45: 10.91 46: 18.29 47: 28.75 48: 16.26 49: 14.52 50: 13.14 51: 9.95 52: 9.78 53: 10.34 54: 12.03 55: 9.92 56: 9.95 57: 10.09 58: 9.76 59: 10.18 60: 10.18 61: 10.82 62: 10.30 63: 11.94 64: 11.27 65: 11.32 66: 11.88 67: 12.46 68: 12.40 69: 12.46 70: 13.81 71: 15.28 72: 11.11 73: 11.28 74: 10.64 75: 9.83 76: 10.38 77: 10.73 78: 10.39 79: 9.95 80: 10.40 81: 10.63 82: 10.55 83: 11.01 84: 10.44 85: 10.42 86: 9.85 87: 11.52 88: 11.42 89: 7.04 90: 7.62 91: 4.20 92: 5.33 93: 6.26 94: 11.35 95: 11.33 96: 11.32 97: 3.97 98: 5.49 99: 5.28 100: 5.00 101: 6.95 102: 4.43 103: 5.19 104: 7.25 105: 5.75 106: 6.85 107: 10.15 108: 6.68 109: 6.55 110: 7.19 111: 4.48 112: 3.97 113: 3.92 114: 8.30 115: 3.31 116: 3.28 117: 3.36 118: 8.78 119: 9.02 120: 9.17 121: 8.51 122: 7.54 123: 7.97 124: 6.99 125: 9.35 126: 8.99 127: 9.52 128: 8.13 129: 10.87 130: 21.98 131: 7.63 132: 7.76 133: 7.06 134: 6.57 135: 6.44 136: 9.06 137: 9.39 138: 9.49 139: 8.16 140: 7.15 141: 7.55 142: 9.33 143: 5.83 144: 5.33 145: 5.30 146: 5.40 147: 5.38 148: 7.17 149: 8.05 150: 2.98 151: 3.22 152: 3.39 153: 7.01 154: 3.12 155: 8.42 156: 8.19 157: 8.56 158: 4.55 159: 4.27 160: 4.35 161: 4.46 162: 4.64 163: 4.25 164: 4.59 165: 4.44 166: 4.61 167: 4.96 168: 4.57 169: 5.05 170: 4.31 171: 5.19 172: 3.77 173: 4.50 174: 5.07 175: 9.80 176: 10.21 177: 10.73 178: 3.76 179: 3.66 180: 3.93 181: 8.66 182: 5.60 183: 4.42 184: 6.00 185: 7.85 186: 5.16 187: 8.86 188: 4.88 189: 4.30 190: 8.68 191: 9.62 192: 7.79 193: 10.16 194: 10.56 195: 10.92 196: 9.22 197: 7.95 198: 3.01 199: 9.17 200: 2.47 201: 4.22 202: 3.39 203: 3.77 204: 2.56 205: 4.47 206: 2.00 207: 1.90 208: 9.09 209: 9.99 210: 9.57 211: 2.18 212: 2.04 213: 1.90 214: 11.29 215: 11.76 216: 11.75 217: 11.81 218: 12.08 219: 12.17 220: 11.47 221: 11.47 222: 11.47 223: 1.93 224: 1.88 225: 1.92 226: 1.48 227: 1.69 228: 1.68 229: 1.50 230: 1.57 231: 1.63 232: 1.74 233: 1.73 234: 1.72 235: 1.68 236: 1.74 237: 1.71 238: 1.72 239: 1.74 240: 1.62 241: 1.71 242: 1.86 243: 1.79 244: 1.79 245: 1.70 246: 1.68 247: 1.78 248: 1.78 249: 1.78 250: 1.76 251: 1.76 252: 1.82 253: 1.76 254: 1.82 255: 1.82 256: 1.87 257: 1.87 258: 1.88 259: 1.87 260: 1.87 261: 1.88 IR intensities (km·mol⁻¹) 1: 3.41 2: 2.23 3: 0.29 4: 2.71 5: 0.76 6: 1.20 7: 1.37 8: 0.32 9: 0.12 10: 2.11 11: 2.39 12: 0.01 13: 0.99 14: 0.13 15: 0.39 16: 0.60 17: 0.35 18: 0.15 19: 0.11 20: 3.29 21: 0.29 22: 0.21 23: 1.22 24: 1.52 25: 0.78 26: 0.47 27: 0.13 28: 1.88 29: 0.61 30: 2.93 31: 8.68 32: 1.96 33: 2.87 34: 1.85 35: 0.08 36: 3.29 37: 2.98 38: 1.31 39: 6.40 40: 1.01 41: 1.02 42: 2.67 43: 0.26 44: 1.36 45: 1.90 46: 8.12 47: 3.45 48: 1.86 49: 9.43 50: 23.53 51: 3.91 52: 2.52 53: 12.77 54: 5.55 55: 1.92 56: 4.34 57: 5.74 58: 9.18 59: 1.28 60: 1.50 61: 1.35 62: 16.09 63: 12.42 64: 1.05 65: 3.79 66: 5.93 67: 9.27 68: 19.88 69: 12.25 70: 15.17 71: 20.04 72: 15.07 73: 17.77 74: 11.62 75: 3.37 76: 3.65 77: 22.39 78: 16.28 79: 2.81 80: 1.54 81: 8.51 82: 13.20 83: 3.49 84: 0.63 85: 3.80 86: 7.52 87: 15.54 88: 35.49 89: 47.21 90: 3.12 91: 62.55 92: 8.48 93: 51.01 94: 4.86 95: 1.78 96: 6.10 97: 10.33 98: 25.61 99: 15.78 100: 27.90 101: 25.77 102: 13.68 103: 16.21 104: 13.40 105: 14.21 106: 28.34 107: 56.20 108: 1.95 109: 28.38 110: 76.96 111: 9.49 112: 4.84 113: 1.41 114: 68.11 115: 0.08 116: 0.27 117: 0.06 118: 32.28 119: 20.53 120: 43.80 121: 35.70 122: 4.79 123: 22.68 124: 2.18 125: 33.62 126: 20.55 127: 20.25 128: 5.44 129: 31.06 130: 42.98 131: 25.92 132: 10.21 133: 25.51 134: 29.28 135: 15.50 136: 84.81 137: 33.94 138: 94.42 139: 23.49 140: 8.04 141: 25.45 142:108.94 143: 7.62 144: 26.85 145: 16.52 146: 17.85 147: 7.49 148: 28.48 149: 35.52 150: 2.29 151: 15.31 152: 6.23 153: 13.04 154: 4.81 155: 10.07 156:102.11 157: 53.16 158: 14.78 159: 20.87 160: 27.72 161: 74.28 162: 5.09 163: 8.36 164: 4.28 165: 46.65 166: 20.47 167: 22.49 168: 35.79 169: 23.45 170: 34.77 171: 6.80 172: 10.31 173:123.74 174: 97.10 175:157.96 176: 22.79 177: 2.22 178: 53.25 179: 61.69 180:135.45 181:****** 182:254.47 183: 2.04 184:112.73 185: 69.29 186: 19.62 187: 57.03 188: 9.03 189: 13.89 190: 61.61 191:143.28 192: 40.36 193:263.41 194:153.12 195: 12.88 196: 8.59 197: 11.89 198: 45.68 199: 18.71 200: 53.33 201:273.88 202: 69.80 203: 30.09 204: 6.36 205:128.76 206: 14.00 207: 4.48 208:****** 209:531.14 210:397.16 211: 13.20 212: 5.56 213: 5.54 214:594.38 215:****** 216:153.08 217:455.30 218:220.51 219:237.19 220: 69.34 221: 36.83 222: 8.44 223: 53.86 224: 47.36 225: 44.14 226:165.93 227:258.36 228: 82.76 229: 77.93 230:154.34 231:140.63 232:103.39 233:135.17 234:197.02 235: 9.01 236: 14.05 237: 0.62 238: 23.32 239: 57.43 240: 20.82 241: 25.55 242: 48.31 243: 19.00 244: 6.83 245: 53.80 246: 33.34 247: 52.99 248: 81.14 249: 78.80 250: 23.21 251: 55.29 252: 82.82 253: 2.98 254: 56.36 255: 71.43 256: 68.91 257: 61.06 258: 68.83 259: 67.94 260: 41.13 261: 50.12 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 8.5520570415485224 ................................................... : SETUP : :.................................................: : # frequencies 255 : : # 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 8.55 -2.48115 ( 0.09%) -1.57960 ( 99.91%) -1.58038 2 10.14 -2.38023 ( 0.17%) -1.52915 ( 99.83%) -1.53058 3 13.26 -2.22130 ( 0.49%) -1.44967 ( 99.51%) -1.45347 4 17.21 -2.06696 ( 1.38%) -1.37248 ( 98.62%) -1.38209 5 19.71 -1.98657 ( 2.36%) -1.33226 ( 97.64%) -1.34769 6 28.29 -1.77270 ( 9.30%) -1.22522 ( 90.70%) -1.27613 7 32.70 -1.68706 ( 15.47%) -1.18232 ( 84.53%) -1.26039 8 37.91 -1.59974 ( 24.83%) -1.13856 ( 75.17%) -1.25309 9 40.98 -1.55377 ( 31.08%) -1.11551 ( 68.92%) -1.25173 10 46.55 -1.47847 ( 42.90%) -1.07772 ( 57.10%) -1.24964 11 61.50 -1.31436 ( 69.60%) -0.99520 ( 30.40%) -1.21733 12 65.96 -1.27323 ( 75.18%) -0.97447 ( 24.82%) -1.19907 13 74.55 -1.20137 ( 83.17%) -0.93820 ( 16.83%) -1.15708 14 79.26 -1.16548 ( 86.33%) -0.92005 ( 13.67%) -1.13193 15 87.85 -1.10533 ( 90.50%) -0.88957 ( 9.50%) -1.08485 16 105.32 -0.99981 ( 95.17%) -0.83585 ( 4.83%) -0.99188 17 116.52 -0.94134 ( 96.72%) -0.80591 ( 3.28%) -0.93690 18 123.22 -0.90912 ( 97.36%) -0.78935 ( 2.64%) -0.90596 19 140.38 -0.83443 ( 98.42%) -0.75073 ( 1.58%) -0.83310 20 151.97 -0.78933 ( 98.84%) -0.72723 ( 1.16%) -0.78862 21 159.12 -0.76335 ( 99.03%) -0.71361 ( 0.97%) -0.76287 22 160.34 -0.75903 ( 99.06%) -0.71135 ( 0.94%) -0.75858 23 163.77 -0.74709 ( 99.14%) -0.70507 ( 0.86%) -0.74673 24 165.85 -0.74001 ( 99.18%) -0.70133 ( 0.82%) -0.73969 25 179.05 -0.69717 ( 99.40%) -0.67865 ( 0.60%) -0.69706 26 192.06 -0.65828 ( 99.54%) -0.65787 ( 0.46%) -0.65828 27 203.75 -0.62582 ( 99.64%) -0.64037 ( 0.36%) -0.62587 28 211.31 -0.60593 ( 99.69%) -0.62957 ( 0.31%) -0.60601 29 214.45 -0.59793 ( 99.71%) -0.62521 ( 0.29%) -0.59801 30 220.69 -0.58241 ( 99.74%) -0.61670 ( 0.26%) -0.58250 31 227.01 -0.56722 ( 99.77%) -0.60834 ( 0.23%) -0.56731 32 239.88 -0.53779 ( 99.81%) -0.59200 ( 0.19%) -0.53789 33 244.79 -0.52707 ( 99.83%) -0.58601 ( 0.17%) -0.52717 34 263.05 -0.48939 ( 99.87%) -0.56469 ( 0.13%) -0.48948 35 268.51 -0.47876 ( 99.88%) -0.55860 ( 0.12%) -0.47886 36 275.07 -0.46634 ( 99.89%) -0.55145 ( 0.11%) -0.46644 37 286.02 -0.44645 ( 99.91%) -0.53989 ( 0.09%) -0.44654 38 289.75 -0.43989 ( 99.91%) -0.53605 ( 0.09%) -0.43998 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.171E+21 24856.571 152.258 156.060 ROT 0.570E+08 888.752 2.981 38.471 INT 0.972E+28 25745.324 155.239 194.530 TR 0.188E+29 1481.254 4.968 45.589 TOT 27226.5775 160.2070 240.1192 1004.6589 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.433883E-01 0.730972E+00 0.114088E+00 0.616883E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -130.730560523477 Eh :: ::.................................................:: :: total energy -131.347443975864 Eh :: :: zero point energy 0.687583537538 Eh :: :: G(RRHO) w/o ZPVE -0.070700085151 Eh :: :: G(RRHO) contrib. 0.616883452387 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -131.347443975864 Eh | | TOTAL ENTHALPY -130.616472125374 Eh | | TOTAL FREE ENERGY -130.730560523477 Eh | | GRADIENT NORM 0.000267853936 Eh/α | | HOMO-LUMO GAP 0.144384509368 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:35.759 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 44.068 sec * cpu-time: 0 d, 0 h, 4 min, 56.233 sec * ratio c/w: 6.722 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.131 sec * cpu-time: 0 d, 0 h, 0 min, 0.787 sec * ratio c/w: 5.988 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 22.045 sec * cpu-time: 0 d, 0 h, 2 min, 16.347 sec * ratio c/w: 6.185 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.751 sec * cpu-time: 0 d, 0 h, 2 min, 38.109 sec * ratio c/w: 7.269 speedup