----------------------------------------------------------- | ===================== | | 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 09:48:58.979 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node309 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 253 : : # atomic orbitals 249 : : # shells 143 : : # 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 -134.0158180 -0.134016E+03 0.394E-05 2.35 0.0 T 2 -134.0158180 -0.770228E-11 0.445E-05 2.35 231.9 T 3 -134.0158180 -0.103171E-10 0.243E-05 2.35 425.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0658520 -29.0033 ... ... ... ... 116 2.0000 -0.4168824 -11.3439 117 2.0000 -0.4158820 -11.3167 118 2.0000 -0.4149818 -11.2922 119 2.0000 -0.4108227 -11.1791 120 2.0000 -0.3986399 -10.8475 121 2.0000 -0.3963896 -10.7863 122 2.0000 -0.3773355 -10.2678 (HOMO) 123 -0.2909110 -7.9161 (LUMO) 124 -0.2886439 -7.8544 125 -0.2577970 -7.0150 126 -0.2550707 -6.9408 127 -0.2508410 -6.8257 ... ... ... 249 1.4716078 40.0445 ------------------------------------------------------------- HL-Gap 0.0864245 Eh 2.3517 eV Fermi-level -0.3341232 Eh -9.0920 eV SCC (total) 0 d, 0 h, 0 min, 0.123 sec SCC setup ... 0 min, 0.004 sec ( 3.237%) Dispersion ... 0 min, 0.003 sec ( 2.567%) classical contributions ... 0 min, 0.000 sec ( 0.310%) integral evaluation ... 0 min, 0.013 sec ( 10.324%) iterations ... 0 min, 0.046 sec ( 37.199%) molecular gradient ... 0 min, 0.056 sec ( 45.148%) printout ... 0 min, 0.001 sec ( 1.182%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.305779330418 Eh :: :: total w/o Gsasa/hb -132.262124935798 Eh :: :: gradient norm 0.068915426086 Eh/a0 :: :: HOMO-LUMO gap 2.351729103924 eV :: ::.................................................:: :: SCC energy -134.015817974074 Eh :: :: -> isotropic ES 0.145538844299 Eh :: :: -> anisotropic ES -0.001382367248 Eh :: :: -> anisotropic XC 0.080060535469 Eh :: :: -> dispersion -0.127729248267 Eh :: :: -> Gsolv -0.096836785646 Eh :: :: -> Gelec -0.053182391027 Eh :: :: -> Gsasa -0.048178274491 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.704952968352 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000855002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 282 : : ANC micro-cycles 20 : : degrees of freedom 276 : :.................................................: : 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 9.9491148268335446E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010016 0.010064 0.010092 0.010165 0.010213 0.010229 0.010381 0.010424 0.010619 0.010822 0.010839 Highest eigenvalues 1.887081 1.889029 1.891026 1.948141 1.949142 1.949451 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -134.0158180 -0.134016E+03 0.139E-05 2.35 0.0 T 2 -134.0158180 -0.204636E-11 0.125E-05 2.35 822.2 T 3 -134.0158180 -0.238742E-11 0.939E-06 2.35 1098.1 T SCC iter. ... 0 min, 0.036 sec gradient ... 0 min, 0.055 sec * total energy : -132.3057793 Eh change -0.4632739E-11 Eh gradient norm : 0.0689154 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3337132 α lambda -0.1419831E-01 maximum displ.: 0.0898679 α in ANC's #167, #52, #63, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -134.0992079 -0.134099E+03 0.119E-01 2.46 0.0 T 2 -134.0988592 0.348697E-03 0.114E-01 2.41 1.0 T 3 -134.0993079 -0.448755E-03 0.713E-02 2.44 1.0 T 4 -134.0994169 -0.108959E-03 0.900E-02 2.44 1.0 T 5 -134.0994576 -0.406956E-04 0.118E-02 2.44 1.0 T 6 -134.0994621 -0.451517E-05 0.831E-03 2.43 1.2 T 7 -134.0994627 -0.570838E-06 0.522E-03 2.43 2.0 T 8 -134.0994629 -0.287593E-06 0.395E-03 2.44 2.6 T 9 -134.0994633 -0.324133E-06 0.243E-03 2.43 4.2 T 10 -134.0994634 -0.128504E-06 0.236E-03 2.43 4.4 T 11 -134.0994635 -0.142721E-06 0.922E-04 2.44 11.2 T 12 -134.0994636 -0.228715E-07 0.368E-04 2.43 28.1 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.055 sec * total energy : -132.3153225 Eh change -0.9543171E-02 Eh gradient norm : 0.0240262 Eh/α predicted -0.7890561E-02 ( -17.32%) displ. norm : 0.3421567 α lambda -0.4054889E-02 maximum displ.: 0.0947361 α in ANC's #20, #52, #40, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -134.1401638 -0.134140E+03 0.786E-02 2.49 0.0 T 2 -134.1400687 0.951595E-04 0.688E-02 2.45 1.0 T 3 -134.1401657 -0.970348E-04 0.429E-02 2.48 1.0 T 4 -134.1402412 -0.755259E-04 0.478E-02 2.47 1.0 T 5 -134.1402535 -0.122363E-04 0.914E-03 2.47 1.1 T 6 -134.1402545 -0.108205E-05 0.748E-03 2.47 1.4 T 7 -134.1402549 -0.344684E-06 0.495E-03 2.47 2.1 T 8 -134.1402551 -0.193291E-06 0.255E-03 2.47 4.0 T 9 -134.1402553 -0.177988E-06 0.173E-03 2.47 5.9 T 10 -134.1402553 -0.474295E-07 0.181E-03 2.47 5.7 T 11 -134.1402554 -0.769618E-07 0.775E-04 2.47 13.3 T 12 -134.1402554 -0.119175E-07 0.421E-04 2.47 24.5 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.056 sec * total energy : -132.3177369 Eh change -0.2414355E-02 Eh gradient norm : 0.0070216 Eh/α predicted -0.2266547E-02 ( -6.12%) displ. norm : 0.2837934 α lambda -0.1028718E-02 maximum displ.: 0.1012188 α in ANC's #12, #20, #17, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -134.1454823 -0.134145E+03 0.689E-02 2.50 0.0 T 2 -134.1454527 0.296860E-04 0.557E-02 2.51 1.0 T 3 -134.1454870 -0.343608E-04 0.594E-02 2.51 1.0 T 4 -134.1455270 -0.399984E-04 0.222E-02 2.51 1.0 T 5 -134.1455297 -0.268835E-05 0.125E-02 2.50 1.0 T 6 -134.1455342 -0.454005E-05 0.168E-03 2.51 6.1 T 7 -134.1455343 -0.186755E-07 0.185E-03 2.51 5.6 T 8 -134.1455343 -0.416436E-07 0.111E-03 2.51 9.3 T 9 -134.1455343 -0.213475E-07 0.794E-04 2.51 13.0 T 10 -134.1455343 -0.105319E-07 0.702E-04 2.51 14.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.055 sec * total energy : -132.3181992 Eh change -0.4623188E-03 Eh gradient norm : 0.0086243 Eh/α predicted -0.5558143E-03 ( 20.22%) displ. norm : 0.3567997 α lambda -0.1117545E-02 maximum displ.: 0.1546104 α in ANC's #12, #17, #20, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -134.1441687 -0.134144E+03 0.794E-02 2.50 0.0 T 2 -134.1441490 0.197143E-04 0.616E-02 2.51 1.0 T 3 -134.1441669 -0.179584E-04 0.706E-02 2.51 1.0 T 4 -134.1442105 -0.435049E-04 0.252E-02 2.51 1.0 T 5 -134.1442156 -0.512660E-05 0.143E-02 2.51 1.0 T 6 -134.1442196 -0.398715E-05 0.224E-03 2.51 4.6 T 7 -134.1442196 -0.223507E-07 0.190E-03 2.51 5.4 T 8 -134.1442197 -0.794553E-07 0.108E-03 2.51 9.5 T 9 -134.1442197 -0.187997E-07 0.803E-04 2.51 12.8 T 10 -134.1442197 -0.903452E-08 0.722E-04 2.51 14.3 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.056 sec * total energy : -132.3186836 Eh change -0.4844711E-03 Eh gradient norm : 0.0075364 Eh/α predicted -0.6299045E-03 ( 30.02%) displ. norm : 0.1622962 α lambda -0.4040461E-03 maximum displ.: 0.0868316 α in ANC's #12, #17, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -134.1411234 -0.134141E+03 0.324E-02 2.50 0.0 T 2 -134.1411140 0.942496E-05 0.284E-02 2.50 1.0 T 3 -134.1411226 -0.862518E-05 0.292E-02 2.50 1.0 T 4 -134.1411236 -0.103177E-05 0.143E-02 2.50 1.0 T 5 -134.1411315 -0.788388E-05 0.542E-03 2.50 1.9 T 6 -134.1411318 -0.272839E-06 0.120E-03 2.50 8.6 T 7 -134.1411318 -0.558111E-08 0.724E-04 2.50 14.3 T 8 -134.1411318 -0.818727E-08 0.336E-04 2.50 30.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.055 sec * total energy : -132.3190027 Eh change -0.3190198E-03 Eh gradient norm : 0.0038936 Eh/α predicted -0.2073452E-03 ( -35.01%) displ. norm : 0.3452814 α lambda -0.4791317E-03 maximum displ.: 0.1854502 α in ANC's #12, #11, #17, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -134.1385987 -0.134139E+03 0.568E-02 2.49 0.0 T 2 -134.1385977 0.100595E-05 0.418E-02 2.50 1.0 T 3 -134.1385890 0.863756E-05 0.500E-02 2.49 1.0 T 4 -134.1386021 -0.130933E-04 0.153E-02 2.50 1.0 T 5 -134.1386052 -0.310402E-05 0.432E-03 2.50 2.4 T 6 -134.1386054 -0.156454E-06 0.160E-03 2.50 6.5 T 7 -134.1386054 -0.185617E-07 0.131E-03 2.50 7.8 T 8 -134.1386054 -0.136296E-07 0.782E-04 2.50 13.2 T 9 -134.1386054 -0.114850E-07 0.574E-04 2.50 18.0 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.056 sec * total energy : -132.3193399 Eh change -0.3372223E-03 Eh gradient norm : 0.0034465 Eh/α predicted -0.2681286E-03 ( -20.49%) displ. norm : 0.3295225 α lambda -0.2581040E-03 maximum displ.: 0.1783860 α in ANC's #12, #11, #1, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -134.1392296 -0.134139E+03 0.506E-02 2.50 0.0 T 2 -134.1392298 -0.186790E-06 0.371E-02 2.50 1.0 T 3 -134.1392274 0.243314E-05 0.416E-02 2.50 1.0 T 4 -134.1392317 -0.427384E-05 0.797E-03 2.50 1.3 T 5 -134.1392321 -0.401190E-06 0.248E-03 2.50 4.2 T 6 -134.1392321 -0.360108E-07 0.972E-04 2.50 10.6 T 7 -134.1392321 -0.112680E-07 0.703E-04 2.50 14.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.056 sec * total energy : -132.3195466 Eh change -0.2067324E-03 Eh gradient norm : 0.0039803 Eh/α predicted -0.1430694E-03 ( -30.79%) displ. norm : 0.3827247 α lambda -0.2785404E-03 maximum displ.: 0.2022945 α in ANC's #12, #11, #1, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -134.1414543 -0.134141E+03 0.552E-02 2.50 0.0 T 2 -134.1414538 0.513237E-06 0.394E-02 2.50 1.0 T 3 -134.1414486 0.527136E-05 0.464E-02 2.50 1.0 T 4 -134.1414563 -0.776963E-05 0.994E-03 2.50 1.0 T 5 -134.1414569 -0.601531E-06 0.346E-03 2.50 3.0 T 6 -134.1414570 -0.789664E-07 0.102E-03 2.50 10.1 T 7 -134.1414570 -0.867712E-08 0.753E-04 2.50 13.7 T 8 -134.1414570 -0.880055E-08 0.572E-04 2.50 18.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.055 sec * total energy : -132.3197770 Eh change -0.2304246E-03 Eh gradient norm : 0.0028628 Eh/α predicted -0.1596715E-03 ( -30.71%) displ. norm : 0.4769609 α lambda -0.3186108E-03 maximum displ.: 0.2413477 α in ANC's #12, #1, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -134.1437575 -0.134144E+03 0.649E-02 2.50 0.0 T 2 -134.1437573 0.229196E-06 0.443E-02 2.50 1.0 T 3 -134.1437481 0.923747E-05 0.559E-02 2.50 1.0 T 4 -134.1437598 -0.117518E-04 0.104E-02 2.50 1.0 T 5 -134.1437605 -0.699842E-06 0.392E-03 2.50 2.6 T 6 -134.1437606 -0.115973E-06 0.928E-04 2.50 11.1 T 7 -134.1437606 -0.369258E-08 0.751E-04 2.50 13.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.055 sec * total energy : -132.3200315 Eh change -0.2544615E-03 Eh gradient norm : 0.0023652 Eh/α predicted -0.1955475E-03 ( -23.15%) displ. norm : 0.4880530 α lambda -0.2714223E-03 maximum displ.: 0.2272716 α in ANC's #12, #1, #2, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -134.1448315 -0.134145E+03 0.624E-02 2.49 0.0 T 2 -134.1448323 -0.744796E-06 0.412E-02 2.50 1.0 T 3 -134.1448261 0.614530E-05 0.538E-02 2.50 1.0 T 4 -134.1448334 -0.725784E-05 0.677E-03 2.50 1.5 T 5 -134.1448339 -0.490133E-06 0.370E-03 2.50 2.8 T 6 -134.1448340 -0.733262E-07 0.780E-04 2.50 13.2 T 7 -134.1448340 -0.445630E-08 0.658E-04 2.50 15.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.056 sec * total energy : -132.3202417 Eh change -0.2101799E-03 Eh gradient norm : 0.0031152 Eh/α predicted -0.1680388E-03 ( -20.05%) displ. norm : 0.4135996 α lambda -0.1841468E-03 maximum displ.: 0.1744862 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -134.1449541 -0.134145E+03 0.495E-02 2.49 0.0 T 2 -134.1449539 0.124724E-06 0.328E-02 2.49 1.0 T 3 -134.1449468 0.715122E-05 0.448E-02 2.49 1.0 T 4 -134.1449550 -0.824736E-05 0.756E-03 2.49 1.4 T 5 -134.1449556 -0.590761E-06 0.186E-03 2.49 5.6 T 6 -134.1449557 -0.426303E-07 0.711E-04 2.49 14.5 T 7 -134.1449557 -0.117734E-08 0.657E-04 2.49 15.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.056 sec * total energy : -132.3203833 Eh change -0.1415977E-03 Eh gradient norm : 0.0028188 Eh/α predicted -0.1078265E-03 ( -23.85%) displ. norm : 0.3297331 α lambda -0.1190113E-03 maximum displ.: 0.1490440 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -134.1445785 -0.134145E+03 0.371E-02 2.49 0.0 T 2 -134.1445778 0.636001E-06 0.252E-02 2.49 1.0 T 3 -134.1445724 0.542695E-05 0.331E-02 2.49 1.0 T 4 -134.1445790 -0.662409E-05 0.882E-03 2.49 1.2 T 5 -134.1445798 -0.720740E-06 0.132E-03 2.49 7.8 T 6 -134.1445798 -0.306555E-07 0.671E-04 2.49 15.4 T 7 -134.1445798 -0.151013E-08 0.650E-04 2.49 15.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.055 sec * total energy : -132.3204751 Eh change -0.9179425E-04 Eh gradient norm : 0.0017476 Eh/α predicted -0.6597567E-04 ( -28.13%) displ. norm : 0.3942694 α lambda -0.8577374E-04 maximum displ.: 0.1889613 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -134.1442104 -0.134144E+03 0.418E-02 2.48 0.0 T 2 -134.1442087 0.167709E-05 0.298E-02 2.49 1.0 T 3 -134.1442045 0.420645E-05 0.329E-02 2.48 1.0 T 4 -134.1442117 -0.719443E-05 0.136E-02 2.48 1.0 T 5 -134.1442126 -0.902548E-06 0.184E-03 2.48 5.6 T 6 -134.1442126 -0.533151E-07 0.912E-04 2.48 11.3 T 7 -134.1442126 -0.266510E-08 0.861E-04 2.48 12.0 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.056 sec * total energy : -132.3205623 Eh change -0.8720182E-04 Eh gradient norm : 0.0016621 Eh/α predicted -0.4585053E-04 ( -47.42%) displ. norm : 0.2344179 α lambda -0.5572531E-04 maximum displ.: 0.1186626 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -134.1439231 -0.134144E+03 0.265E-02 2.48 0.0 T 2 -134.1439226 0.519702E-06 0.228E-02 2.48 1.0 T 3 -134.1439230 -0.429332E-06 0.177E-02 2.48 1.0 T 4 -134.1439235 -0.482891E-06 0.477E-03 2.48 2.2 T 5 -134.1439237 -0.246109E-06 0.122E-03 2.48 8.4 T 6 -134.1439237 -0.143272E-07 0.602E-04 2.48 17.1 T 7 -134.1439237 -0.154702E-08 0.494E-04 2.48 20.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.056 sec * total energy : -132.3206351 Eh change -0.7285545E-04 Eh gradient norm : 0.0019855 Eh/α predicted -0.2854592E-04 ( -60.82%) displ. norm : 0.4482725 α lambda -0.1201138E-03 maximum displ.: 0.2200459 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -134.1446380 -0.134145E+03 0.555E-02 2.48 0.0 T 2 -134.1446354 0.260208E-05 0.482E-02 2.48 1.0 T 3 -134.1446371 -0.167916E-05 0.374E-02 2.48 1.0 T 4 -134.1446396 -0.254874E-05 0.984E-03 2.48 1.0 T 5 -134.1446405 -0.927330E-06 0.302E-03 2.48 3.4 T 6 -134.1446406 -0.647545E-07 0.912E-04 2.48 11.3 T 7 -134.1446406 -0.230250E-08 0.815E-04 2.48 12.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.056 sec * total energy : -132.3207738 Eh change -0.1387003E-03 Eh gradient norm : 0.0024039 Eh/α predicted -0.6542341E-04 ( -52.83%) displ. norm : 0.3381378 α lambda -0.1028099E-03 maximum displ.: 0.1733991 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -134.1435080 -0.134144E+03 0.436E-02 2.48 0.0 T 2 -134.1435057 0.238040E-05 0.388E-02 2.48 1.0 T 3 -134.1435070 -0.137353E-05 0.305E-02 2.48 1.0 T 4 -134.1435093 -0.226457E-05 0.778E-03 2.48 1.3 T 5 -134.1435096 -0.328468E-06 0.199E-03 2.48 5.2 T 6 -134.1435097 -0.355593E-07 0.661E-04 2.48 15.6 T 7 -134.1435097 -0.245728E-08 0.646E-04 2.48 16.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.056 sec * total energy : -132.3208551 Eh change -0.8129708E-04 Eh gradient norm : 0.0020622 Eh/α predicted -0.5728287E-04 ( -29.54%) displ. norm : 0.3705535 α lambda -0.9557490E-04 maximum displ.: 0.1933775 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -134.1442623 -0.134144E+03 0.482E-02 2.48 0.0 T 2 -134.1442597 0.252873E-05 0.414E-02 2.48 1.0 T 3 -134.1442604 -0.697168E-06 0.349E-02 2.48 1.0 T 4 -134.1442636 -0.314287E-05 0.870E-03 2.48 1.2 T 5 -134.1442640 -0.407905E-06 0.192E-03 2.48 5.4 T 6 -134.1442640 -0.368240E-07 0.682E-04 2.48 15.1 T 7 -134.1442640 -0.178883E-08 0.693E-04 2.48 14.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.056 sec * total energy : -132.3209305 Eh change -0.7537623E-04 Eh gradient norm : 0.0013665 Eh/α predicted -0.5434968E-04 ( -27.90%) displ. norm : 0.5046525 α lambda -0.7600549E-04 maximum displ.: 0.2753734 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -134.1446714 -0.134145E+03 0.661E-02 2.48 0.0 T 2 -134.1446677 0.376434E-05 0.533E-02 2.48 1.0 T 3 -134.1446655 0.212184E-05 0.519E-02 2.48 1.0 T 4 -134.1446735 -0.798709E-05 0.119E-02 2.48 1.0 T 5 -134.1446742 -0.699258E-06 0.284E-03 2.48 3.6 T 6 -134.1446743 -0.848515E-07 0.970E-04 2.48 10.6 T 7 -134.1446743 -0.572518E-08 0.974E-04 2.48 10.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.055 sec * total energy : -132.3210127 Eh change -0.8215003E-04 Eh gradient norm : 0.0014672 Eh/α predicted -0.4230568E-04 ( -48.50%) displ. norm : 0.3132886 α lambda -0.5260052E-04 maximum displ.: 0.1806681 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -134.1453563 -0.134145E+03 0.399E-02 2.47 0.0 T 2 -134.1453558 0.555017E-06 0.285E-02 2.47 1.0 T 3 -134.1453512 0.452402E-05 0.377E-02 2.47 1.0 T 4 -134.1453570 -0.575327E-05 0.827E-03 2.47 1.2 T 5 -134.1453576 -0.660147E-06 0.307E-03 2.47 3.4 T 6 -134.1453577 -0.822615E-07 0.664E-04 2.47 15.5 T 7 -134.1453577 -0.125945E-08 0.648E-04 2.47 15.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.056 sec * total energy : -132.3210731 Eh change -0.6042990E-04 Eh gradient norm : 0.0017714 Eh/α predicted -0.2745054E-04 ( -54.57%) displ. norm : 0.3516990 α lambda -0.5946849E-04 maximum displ.: 0.2048445 α in ANC's #2, #1, #15, ... * RMSD in coord.: 0.5538910 α energy gain -0.1529376E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9387234652745203E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010019 0.010088 0.010121 0.010203 0.010294 0.010409 0.010452 0.010540 0.010677 0.010927 0.010968 Highest eigenvalues 1.965919 1.968185 1.974201 2.023943 2.024632 2.029812 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -134.1455065 -0.134146E+03 0.467E-02 2.47 0.0 T 2 -134.1455067 -0.201630E-06 0.298E-02 2.47 1.0 T 3 -134.1455011 0.558495E-05 0.389E-02 2.47 1.0 T 4 -134.1455075 -0.637066E-05 0.376E-03 2.47 2.7 T 5 -134.1455078 -0.273076E-06 0.175E-03 2.47 5.9 T 6 -134.1455078 -0.127839E-07 0.677E-04 2.47 15.2 T 7 -134.1455078 -0.272479E-08 0.460E-04 2.47 22.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.056 sec * total energy : -132.3211292 Eh change -0.5610426E-04 Eh gradient norm : 0.0021369 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0318375 α lambda -0.4572042E-05 maximum displ.: 0.0151885 α in ANC's #2, #17, #11, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -134.1452238 -0.134145E+03 0.680E-03 2.47 0.0 T 2 -134.1452238 0.145461E-07 0.522E-03 2.47 2.0 T 3 -134.1452238 0.577861E-07 0.589E-03 2.47 1.8 T 4 -134.1452239 -0.102231E-06 0.155E-03 2.47 6.7 T 5 -134.1452239 -0.132035E-07 0.551E-04 2.47 18.7 T 6 -134.1452239 -0.256577E-08 0.163E-04 2.47 63.4 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.056 sec * total energy : -132.3211452 Eh change -0.1604411E-04 Eh gradient norm : 0.0008479 Eh/α predicted -0.1065034E-04 ( -33.62%) displ. norm : 0.1113010 α lambda -0.2638599E-04 maximum displ.: 0.0558973 α in ANC's #2, #17, #11, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -134.1445651 -0.134145E+03 0.160E-02 2.47 0.0 T 2 -134.1445648 0.259177E-06 0.141E-02 2.47 1.0 T 3 -134.1445651 -0.300575E-06 0.117E-02 2.47 1.0 T 4 -134.1445654 -0.249052E-06 0.524E-03 2.47 2.0 T 5 -134.1445655 -0.159720E-06 0.190E-03 2.47 5.4 T 6 -134.1445655 -0.321143E-07 0.442E-04 2.47 23.3 T 7 -134.1445655 -0.202635E-08 0.395E-04 2.47 26.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.056 sec * total energy : -132.3211679 Eh change -0.2266026E-04 Eh gradient norm : 0.0021369 Eh/α predicted -0.1326791E-04 ( -41.45%) displ. norm : 0.0594307 α lambda -0.1577209E-04 maximum displ.: 0.0326790 α in ANC's #2, #11, #17, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -134.1446010 -0.134145E+03 0.866E-03 2.47 0.0 T 2 -134.1446010 0.448804E-07 0.745E-03 2.47 1.4 T 3 -134.1446011 -0.103179E-06 0.605E-03 2.47 1.7 T 4 -134.1446011 -0.584440E-07 0.241E-03 2.47 4.3 T 5 -134.1446012 -0.460197E-07 0.115E-03 2.47 9.0 T 6 -134.1446012 -0.918735E-08 0.239E-04 2.47 43.1 T 7 -134.1446012 -0.405407E-09 0.231E-04 2.47 44.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.056 sec * total energy : -132.3211794 Eh change -0.1148827E-04 Eh gradient norm : 0.0019198 Eh/α predicted -0.7914276E-05 ( -31.11%) displ. norm : 0.2028065 α lambda -0.3392322E-04 maximum displ.: 0.1107924 α in ANC's #2, #11, #10, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -134.1449627 -0.134145E+03 0.291E-02 2.46 0.0 T 2 -134.1449621 0.653343E-06 0.216E-02 2.47 1.0 T 3 -134.1449612 0.874773E-06 0.223E-02 2.46 1.0 T 4 -134.1449632 -0.203014E-05 0.751E-03 2.47 1.4 T 5 -134.1449635 -0.314846E-06 0.149E-03 2.47 6.9 T 6 -134.1449636 -0.231097E-07 0.521E-04 2.47 19.8 T 7 -134.1449636 -0.306983E-09 0.437E-04 2.47 23.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.056 sec * total energy : -132.3212063 Eh change -0.2694614E-04 Eh gradient norm : 0.0015235 Eh/α predicted -0.1727182E-04 ( -35.90%) displ. norm : 0.1088599 α lambda -0.1613857E-04 maximum displ.: 0.0640856 α in ANC's #2, #10, #11, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -134.1451277 -0.134145E+03 0.157E-02 2.47 0.0 T 2 -134.1451277 0.776688E-07 0.118E-02 2.47 1.0 T 3 -134.1451276 0.105381E-06 0.114E-02 2.47 1.0 T 4 -134.1451279 -0.353270E-06 0.123E-03 2.47 8.4 T 5 -134.1451279 -0.341159E-07 0.117E-03 2.47 8.8 T 6 -134.1451280 -0.509530E-08 0.249E-04 2.47 41.4 T 7 -134.1451280 -0.525517E-09 0.191E-04 2.47 53.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.056 sec * total energy : -132.3212268 Eh change -0.2047822E-04 Eh gradient norm : 0.0013792 Eh/α predicted -0.8114612E-05 ( -60.37%) displ. norm : 0.2043710 α lambda -0.3124979E-04 maximum displ.: 0.1186828 α in ANC's #2, #10, #11, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -134.1451248 -0.134145E+03 0.308E-02 2.47 0.0 T 2 -134.1451244 0.384257E-06 0.229E-02 2.47 1.0 T 3 -134.1451240 0.394357E-06 0.214E-02 2.47 1.0 T 4 -134.1451254 -0.142516E-05 0.282E-03 2.47 3.7 T 5 -134.1451255 -0.995520E-07 0.107E-03 2.47 9.6 T 6 -134.1451255 -0.108892E-07 0.612E-04 2.47 16.9 T 7 -134.1451255 -0.481586E-08 0.483E-04 2.47 21.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.056 sec * total energy : -132.3212610 Eh change -0.3422195E-04 Eh gradient norm : 0.0008831 Eh/α predicted -0.1591555E-04 ( -53.49%) displ. norm : 0.2108117 α lambda -0.1844830E-04 maximum displ.: 0.1259360 α in ANC's #2, #10, #8, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -134.1448235 -0.134145E+03 0.321E-02 2.47 0.0 T 2 -134.1448230 0.435102E-06 0.235E-02 2.47 1.0 T 3 -134.1448224 0.692113E-06 0.233E-02 2.47 1.0 T 4 -134.1448240 -0.167334E-05 0.234E-03 2.47 4.4 T 5 -134.1448241 -0.660866E-07 0.139E-03 2.47 7.4 T 6 -134.1448241 -0.155530E-07 0.600E-04 2.47 17.2 T 7 -134.1448241 -0.277277E-08 0.536E-04 2.47 19.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.056 sec * total energy : -132.3212827 Eh change -0.2170218E-04 Eh gradient norm : 0.0010236 Eh/α predicted -0.9407492E-05 ( -56.65%) displ. norm : 0.1690618 α lambda -0.1409419E-04 maximum displ.: 0.1048293 α in ANC's #2, #8, #10, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -134.1450248 -0.134145E+03 0.260E-02 2.47 0.0 T 2 -134.1450245 0.266854E-06 0.185E-02 2.47 1.0 T 3 -134.1450238 0.758417E-06 0.195E-02 2.47 1.0 T 4 -134.1450251 -0.132965E-05 0.203E-03 2.47 5.1 T 5 -134.1450251 -0.417051E-07 0.890E-04 2.47 11.6 T 6 -134.1450251 -0.572516E-08 0.430E-04 2.47 24.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.056 sec * total energy : -132.3213009 Eh change -0.1817238E-04 Eh gradient norm : 0.0007924 Eh/α predicted -0.7139671E-05 ( -60.71%) displ. norm : 0.1720624 α lambda -0.1573679E-04 maximum displ.: 0.1101249 α in ANC's #2, #8, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -134.1451150 -0.134145E+03 0.267E-02 2.47 0.0 T 2 -134.1451148 0.204002E-06 0.176E-02 2.47 1.0 T 3 -134.1451130 0.181630E-05 0.208E-02 2.47 1.0 T 4 -134.1451153 -0.230913E-05 0.238E-03 2.47 4.3 T 5 -134.1451153 -0.389110E-07 0.729E-04 2.47 14.1 T 6 -134.1451153 -0.325750E-08 0.380E-04 2.47 27.2 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.056 sec * total energy : -132.3213207 Eh change -0.1976279E-04 Eh gradient norm : 0.0005220 Eh/α predicted -0.7974917E-05 ( -59.65%) displ. norm : 0.1690405 α lambda -0.1453995E-04 maximum displ.: 0.1115980 α in ANC's #2, #8, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -134.1451847 -0.134145E+03 0.255E-02 2.48 0.0 T 2 -134.1451846 0.101304E-06 0.162E-02 2.48 1.0 T 3 -134.1451822 0.239999E-05 0.215E-02 2.48 1.0 T 4 -134.1451849 -0.270853E-05 0.296E-03 2.48 3.5 T 5 -134.1451849 -0.544515E-07 0.739E-04 2.48 14.0 T 6 -134.1451849 -0.489379E-08 0.419E-04 2.48 24.6 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.056 sec * total energy : -132.3213380 Eh change -0.1732304E-04 Eh gradient norm : 0.0005433 Eh/α predicted -0.7369725E-05 ( -57.46%) displ. norm : 0.1305656 α lambda -0.1030112E-04 maximum displ.: 0.0887007 α in ANC's #2, #8, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -134.1452347 -0.134145E+03 0.184E-02 2.48 0.0 T 2 -134.1452346 0.836521E-07 0.120E-02 2.48 1.0 T 3 -134.1452331 0.151687E-05 0.180E-02 2.48 1.0 T 4 -134.1452348 -0.169972E-05 0.228E-03 2.48 4.5 T 5 -134.1452348 -0.537768E-07 0.612E-04 2.48 16.8 T 6 -134.1452348 -0.407425E-08 0.361E-04 2.48 28.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.056 sec * total energy : -132.3213505 Eh change -0.1251668E-04 Eh gradient norm : 0.0005772 Eh/α predicted -0.5191231E-05 ( -58.53%) displ. norm : 0.1010827 α lambda -0.8225984E-05 maximum displ.: 0.0693448 α in ANC's #2, #8, #11, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -134.1452027 -0.134145E+03 0.125E-02 2.47 0.0 T 2 -134.1452027 0.484400E-07 0.898E-03 2.47 1.1 T 3 -134.1452024 0.273548E-06 0.111E-02 2.47 1.0 T 4 -134.1452028 -0.391590E-06 0.106E-03 2.47 9.7 T 5 -134.1452028 -0.259994E-07 0.596E-04 2.47 17.3 T 6 -134.1452028 -0.335928E-08 0.265E-04 2.47 39.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.056 sec * total energy : -132.3213611 Eh change -0.1063593E-04 Eh gradient norm : 0.0004828 Eh/α predicted -0.4134373E-05 ( -61.13%) displ. norm : 0.0983166 α lambda -0.8410706E-05 maximum displ.: 0.0664475 α in ANC's #2, #8, #11, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -134.1451536 -0.134145E+03 0.107E-02 2.47 0.0 T 2 -134.1451535 0.988735E-07 0.927E-03 2.47 1.1 T 3 -134.1451535 -0.702610E-07 0.750E-03 2.47 1.4 T 4 -134.1451536 -0.870488E-07 0.182E-03 2.47 5.7 T 5 -134.1451537 -0.495796E-07 0.493E-04 2.47 20.9 T 6 -134.1451537 -0.322066E-08 0.240E-04 2.47 43.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.056 sec * total energy : -132.3213720 Eh change -0.1087679E-04 Eh gradient norm : 0.0003807 Eh/α predicted -0.4224854E-05 ( -61.16%) displ. norm : 0.1069317 α lambda -0.8588505E-05 maximum displ.: 0.0713438 α in ANC's #2, #8, #11, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -134.1450709 -0.134145E+03 0.113E-02 2.47 0.0 T 2 -134.1450708 0.134787E-06 0.105E-02 2.47 1.0 T 3 -134.1450709 -0.165818E-06 0.714E-03 2.47 1.4 T 4 -134.1450710 -0.400043E-07 0.211E-03 2.47 4.9 T 5 -134.1450710 -0.629257E-07 0.538E-04 2.47 19.2 T 6 -134.1450710 -0.349047E-08 0.239E-04 2.47 43.1 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.056 sec * total energy : -132.3213829 Eh change -0.1084972E-04 Eh gradient norm : 0.0003141 Eh/α predicted -0.4319635E-05 ( -60.19%) displ. norm : 0.1039631 α lambda -0.7462130E-05 maximum displ.: 0.0692816 α in ANC's #2, #8, #11, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -134.1450552 -0.134145E+03 0.111E-02 2.47 0.0 T 2 -134.1450551 0.812315E-07 0.977E-03 2.47 1.1 T 3 -134.1450552 -0.992866E-07 0.719E-03 2.47 1.4 T 4 -134.1450553 -0.557820E-07 0.176E-03 2.47 5.9 T 5 -134.1450553 -0.455651E-07 0.584E-04 2.47 17.7 T 6 -134.1450553 -0.354484E-08 0.241E-04 2.47 42.7 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.056 sec * total energy : -132.3213923 Eh change -0.9462524E-05 Eh gradient norm : 0.0003282 Eh/α predicted -0.3752538E-05 ( -60.34%) displ. norm : 0.0950930 α lambda -0.6553289E-05 maximum displ.: 0.0638218 α in ANC's #2, #8, #11, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -134.1450812 -0.134145E+03 0.105E-02 2.47 0.0 T 2 -134.1450811 0.910005E-07 0.941E-03 2.47 1.1 T 3 -134.1450812 -0.941877E-07 0.696E-03 2.47 1.5 T 4 -134.1450813 -0.721911E-07 0.197E-03 2.47 5.2 T 5 -134.1450813 -0.313816E-07 0.496E-04 2.47 20.8 T 6 -134.1450813 -0.326924E-08 0.199E-04 2.47 51.7 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.056 sec * total energy : -132.3214008 Eh change -0.8446043E-05 Eh gradient norm : 0.0003276 Eh/α predicted -0.3291198E-05 ( -61.03%) displ. norm : 0.0898837 α lambda -0.6242861E-05 maximum displ.: 0.0612153 α in ANC's #2, #5, #15, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -134.1451215 -0.134145E+03 0.997E-03 2.47 0.0 T 2 -134.1451214 0.507052E-07 0.796E-03 2.47 1.3 T 3 -134.1451214 0.189939E-07 0.741E-03 2.47 1.4 T 4 -134.1451216 -0.138013E-06 0.175E-03 2.47 5.9 T 5 -134.1451216 -0.192464E-07 0.431E-04 2.47 23.9 T 6 -134.1451216 -0.214516E-08 0.175E-04 2.47 58.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.056 sec * total energy : -132.3214088 Eh change -0.8059182E-05 Eh gradient norm : 0.0002909 Eh/α predicted -0.3133695E-05 ( -61.12%) displ. norm : 0.0829903 α lambda -0.5635099E-05 maximum displ.: 0.0584709 α in ANC's #2, #5, #15, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -134.1452234 -0.134145E+03 0.895E-03 2.47 0.0 T 2 -134.1452234 0.670005E-07 0.696E-03 2.47 1.5 T 3 -134.1452233 0.649524E-07 0.712E-03 2.47 1.4 T 4 -134.1452235 -0.194707E-06 0.204E-03 2.47 5.1 T 5 -134.1452235 -0.298281E-07 0.622E-04 2.47 16.6 T 6 -134.1452235 -0.257623E-08 0.177E-04 2.47 58.3 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.055 sec * total energy : -132.3214160 Eh change -0.7206374E-05 Eh gradient norm : 0.0002300 Eh/α predicted -0.2827279E-05 ( -60.77%) displ. norm : 0.0692326 α lambda -0.4469900E-05 maximum displ.: 0.0511349 α in ANC's #2, #5, #15, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -134.1452843 -0.134145E+03 0.699E-03 2.47 0.0 T 2 -134.1452842 0.470598E-07 0.497E-03 2.47 2.1 T 3 -134.1452840 0.214947E-06 0.629E-03 2.47 1.6 T 4 -134.1452843 -0.295429E-06 0.174E-03 2.47 5.9 T 5 -134.1452843 -0.326507E-07 0.539E-04 2.47 19.1 T 6 -134.1452843 -0.277211E-08 0.184E-04 2.47 56.2 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.056 sec * total energy : -132.3214219 Eh change -0.5808492E-05 Eh gradient norm : 0.0001950 Eh/α predicted -0.2242443E-05 ( -61.39%) displ. norm : 0.0560381 α lambda -0.3667345E-05 maximum displ.: 0.0426794 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -134.1453711 -0.134145E+03 0.557E-03 2.47 0.0 T 2 -134.1453711 0.231214E-07 0.390E-03 2.47 2.6 T 3 -134.1453710 0.935401E-07 0.433E-03 2.47 2.4 T 4 -134.1453711 -0.142225E-06 0.127E-03 2.47 8.1 T 5 -134.1453711 -0.736676E-08 0.312E-04 2.47 33.1 T 6 -134.1453711 -0.155075E-08 0.120E-04 2.47 85.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.056 sec * total energy : -132.3214268 Eh change -0.4944896E-05 Eh gradient norm : 0.0001926 Eh/α predicted -0.1839571E-05 ( -62.80%) displ. norm : 0.0533234 α lambda -0.3717317E-05 maximum displ.: 0.0396508 α in ANC's #2, #3, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 41 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0156475 Eh -9.8189 kcal/mol total RMSD : 0.6553074 a0 0.3468 Å total power (kW/mol): -1.0020104 (step) -6.1447 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.686 sec optimizer setup ... 0 min, 0.001 sec ( 0.017%) model hessian ... 0 min, 0.343 sec ( 5.124%) ANC generation ... 0 min, 0.019 sec ( 0.283%) coordinate transformation ... 0 min, 0.003 sec ( 0.043%) single point calculation ... 0 min, 6.237 sec ( 93.292%) optimization log ... 0 min, 0.032 sec ( 0.474%) hessian update ... 0 min, 0.003 sec ( 0.052%) rational function ... 0 min, 0.015 sec ( 0.222%) ================ final structure: ================ 94 xtb: 6.5.1 (b24c23e) N -3.61261468835852 -3.69557502362955 2.14485796788799 C -3.07179038622811 -4.54924916222829 1.10015640363629 C -2.57471406339985 -5.83561175348368 1.75063510889598 N -3.49636797163226 -6.18128799285597 2.83870293941476 C -4.72651723698919 -6.77502159886348 2.30122046429473 C -5.83203849921786 -6.56018823246770 3.32859528640221 N -5.66174723070901 -5.22713027471158 3.88755514533201 Mo -3.98887477847368 -4.30725088083656 3.91475996208652 N -2.50924057082020 -4.99828180840719 4.89838157143483 C -1.90693189192703 -6.30062880918274 4.66184149642871 C -2.85846422555288 -7.10368142925516 3.78307013367286 H -1.75010419581607 -6.84611104016584 5.59824752579731 H -0.92548583780353 -6.18900657766865 4.17643558743328 H -3.63227177981269 -7.54504203301303 4.41846628745513 H -2.33348306552469 -7.91356178687483 3.25936391395945 H -6.80126558338205 -6.66385936997785 2.83159606927902 H -5.78635186063075 -7.32145216489428 4.12181902235674 H -4.99780964686993 -6.24943453558725 1.38059587606969 H -4.58751530889415 -7.83902994313474 2.06982291299779 H -2.23455314471690 -4.06766133635604 0.58438588647891 H -3.84335179313063 -4.76455892285023 0.34499515138794 H -1.58248409775539 -5.65314795893138 2.17353178264046 H -2.49827610997435 -6.65136731648990 1.01961507735232 C -4.02330003925373 -2.03789022434473 0.29030222511995 C -3.71680652200434 -2.28654779982816 1.76959248472149 C -2.45291695744476 -1.50377862780052 2.22903660480911 C -1.16811073679587 -2.09397173423808 1.73228277113635 C -0.51829636535295 -3.07034440192852 2.48287973587599 C 0.64746932234091 -3.65654400496102 2.02616186383859 C 1.19868948650635 -3.27706460558945 0.80623159337672 C 2.46969344140167 -3.89270456639872 0.32436870707669 Cl 3.88809473239278 -2.96631413330315 0.98418397349242 C 0.56505084989297 -2.28445750786709 0.06653105018617 C -0.60240108144980 -1.70000755457584 0.52387387542435 C -7.86269326768647 -5.52650672642046 5.06704519455413 C -6.92328273054797 -4.60599628611967 4.28166800302028 C -7.62276694294538 -4.02213425322387 3.02792149422795 C -8.78240260412032 -3.14608786886243 3.40087797062911 C -10.09057864169356 -3.60141236074731 3.29110066142627 C -11.15318696119287 -2.79877457366879 3.66350718860738 C -10.93246316078040 -1.51748124717833 4.15515577063947 C -12.07701547993030 -0.66014722782383 4.58070067962872 Cl -12.43954995495655 -0.94923265864849 6.33506289300172 C -9.62359984096548 -1.05955990353572 4.26719042922121 C -8.56439572093351 -1.86359016930437 3.89205641930649 C -0.48522688044327 -4.58924192959371 6.35771021510146 C -1.95769507408954 -4.29102084900703 6.05840329874953 C -2.84362818492919 -4.52925907918472 7.31651885478608 C -3.13949680665862 -5.97846978986548 7.55136269667945 C -2.31305877253329 -6.77863896415535 8.33361955396980 C -2.57055257884015 -8.13029376883839 8.47798309167332 C -3.66989585052700 -8.71146412130992 7.85617663608606 C -3.92452234131420 -10.17721588782176 7.96607402500284 Cl -3.22017140655808 -11.01682271321395 6.52305050986161 C -4.51632545482711 -7.90713209543234 7.09954373424925 C -4.25445434015782 -6.55763563905314 6.95074704641533 H -4.89608167817389 -2.60888171898815 -0.01846193230085 H -4.24869731116482 -0.98352175009548 0.15173400554477 H -3.18560070355814 -2.29237980427863 -0.35160271180033 H -4.55926975736753 -1.87509390782222 2.34393109843408 H -2.54946528688039 -0.47298301539233 1.88679317931813 H -2.45105865302632 -1.51379361968589 3.32442697918857 H -0.93910277048149 -3.35875913639588 3.44028826160757 H 1.15098947617914 -4.40687975430409 2.61823556128156 H 2.56423439879988 -3.84757477198994 -0.75905283885040 H 2.59613329420379 -4.91457378419542 0.67758140958070 H 0.99388370440946 -1.96477764757841 -0.87176186459454 H -1.07223482319151 -0.92355210621966 -0.06135448893589 H -8.68629195946010 -4.93481291929375 5.45825641851752 H -8.28148110582010 -6.31455882990400 4.44763264357003 H -7.33971863584809 -5.97706256038725 5.90749677166725 H -6.66730251616021 -3.76266283503880 4.93614378151728 H -6.87140310681022 -3.43554909831959 2.48484393004460 H -7.97274399177541 -4.83294051625239 2.38757336832778 H -10.28574452996505 -4.59251981141049 2.90863616864585 H -12.16445973331399 -3.16759043772364 3.57296164244606 H -11.85217695825192 0.40164353708909 4.49570334612887 H -12.99434727005982 -0.90089791508709 4.04597135480206 H -9.43982057506373 -0.06619310148472 4.64979560688324 H -7.55343519553538 -1.49121138116179 3.97657531941042 H -0.13796958463988 -3.89664623280031 7.12048699688701 H 0.12727267564972 -4.43956791906823 5.47177977506259 H -0.33607921113839 -5.59986515261546 6.72515142721970 H -2.02475773640441 -3.21649277967468 5.83332352090667 H -3.78570932944393 -3.99384354562893 7.15872751757387 H -2.33405664286265 -4.09958659736357 8.17931604643348 H -1.46237956704019 -6.34300351873948 8.83635334893740 H -1.91392949619947 -8.73987694337497 9.08123267410713 H -4.98681817648316 -10.41646611968698 7.95974490497312 H -3.44006399036601 -10.61783002664775 8.83580444497281 H -5.38499971324167 -8.35094822260795 6.63515544615030 H -4.92318437831277 -5.92550913018097 6.37245555649434 N -4.38055575637744 -2.84953464915544 4.74725247011037 H -4.61244657080066 -1.98695805079549 5.23606303512704 Bond Distances (Angstroems) --------------------------- N1-C2=1.4535 N1-Mo8=1.9100 N1-C25=1.4619 C2-N1=1.4535 C2-C3=1.5248 C2-H20=1.0949 C2-H21=1.1009 C3-C2=1.5248 C3-N4=1.4673 C3-H22=1.0939 C3-H23=1.0980 N4-C3=1.4673 N4-C5=1.4679 N4-Mo8=2.2164 N4-C11=1.4661 C5-N4=1.4679 C5-C6=1.5244 C5-H18=1.0943 C5-H19=1.0977 C6-C5=1.5244 C6-N7=1.4555 C6-H16=1.0941 C6-H17=1.1004 N7-C6=1.4555 N7-Mo8=1.9093 N7-C36=1.4603 Mo8-N1=1.9100 Mo8-N4=2.2164 Mo8-N7=1.9093 Mo8-N9=1.9064 Mo8-N93=1.7238 N9-Mo8=1.9064 N9-C10=1.4542 N9-C47=1.4663 C10-N9=1.4542 C10-C11=1.5240 C10-H12=1.0950 C10-H13=1.1006 C11-N4=1.4661 C11-C10=1.5240 C11-H14=1.0942 C11-H15=1.0981 H12-C10=1.0950 H13-C10=1.1006 H14-C11=1.0942 H15-C11=1.0981 H16-C6=1.0941 H17-C6=1.1004 H18-C5=1.0943 H19-C5=1.0977 H20-C2=1.0949 H21-C2=1.1009 H22-C3=1.0939 H23-C3=1.0980 C24-C25=1.5310 C24-H57=1.0877 C24-H58=1.0871 C24-H59=1.0856 C25-N1=1.4619 C25-C24=1.5310 C25-C26=1.5560 C25-H60=1.0995 C26-C25=1.5560 C26-C27=1.4986 C26-H61=1.0904 C26-H62=1.0954 C27-C26=1.4986 C27-C28=1.3925 C27-C34=1.3912 C28-C27=1.3925 C28-C29=1.3825 C28-H63=1.0848 C29-C28=1.3825 C29-C30=1.3914 C29-H64=1.0803 C30-C29=1.3914 C30-C31=1.4922 C30-C33=1.3907 C31-C30=1.4922 C31-Cl32=1.8181 C31-H65=1.0885 C31-H66=1.0886 Cl32-C31=1.8181 C33-C30=1.3907 C33-C34=1.3834 C33-H67=1.0800 C34-C27=1.3912 C34-C33=1.3834 C34-H68=1.0799 C35-C36=1.5319 C35-H69=1.0870 C35-H70=1.0863 C35-H71=1.0876 C36-N7=1.4603 C36-C35=1.5319 C36-C37=1.5499 C36-H72=1.0978 C37-C36=1.5499 C37-C38=1.5004 C37-H73=1.0971 C37-H74=1.0908 C38-C37=1.5004 C38-C39=1.3895 C38-C45=1.3905 C39-C38=1.3895 C39-C40=1.3828 C39-H75=1.0801 C40-C39=1.3828 C40-C41=1.3900 C40-H76=1.0802 C41-C40=1.3900 C41-C42=1.4920 C41-C44=1.3912 C42-C41=1.4920 C42-Cl43=1.8146 C42-H77=1.0887 C42-H78=1.0888 Cl43-C42=1.8146 C44-C41=1.3912 C44-C45=1.3817 C44-H79=1.0802 C45-C38=1.3905 C45-C44=1.3817 C45-H80=1.0807 C46-C47=1.5319 C46-H81=1.0872 C46-H82=1.0874 C46-H83=1.0856 C47-N9=1.4663 C47-C46=1.5319 C47-C48=1.5571 C47-H84=1.0999 C48-C47=1.5571 C48-C49=1.4976 C48-H85=1.0950 C48-H86=1.0903 C49-C48=1.4976 C49-C50=1.3911 C49-C56=1.3926 C50-C49=1.3911 C50-C51=1.3835 C50-H87=1.0799 C51-C50=1.3835 C51-C52=1.3903 C51-H88=1.0801 C52-C51=1.3903 C52-C53=1.4918 C52-C55=1.3914 C53-C52=1.4918 C53-Cl54=1.8120 C53-H89=1.0889 C53-H90=1.0887 Cl54-C53=1.8120 C55-C52=1.3914 C55-C56=1.3827 C55-H91=1.0804 C56-C49=1.3926 C56-C55=1.3827 C56-H92=1.0868 H57-C24=1.0877 H58-C24=1.0871 H59-C24=1.0856 H60-C25=1.0995 H61-C26=1.0904 H62-C26=1.0954 H63-C28=1.0848 H64-C29=1.0803 H65-C31=1.0885 H66-C31=1.0886 H67-C33=1.0800 H68-C34=1.0799 H69-C35=1.0870 H70-C35=1.0863 H71-C35=1.0876 H72-C36=1.0978 H73-C37=1.0971 H74-C37=1.0908 H75-C39=1.0801 H76-C40=1.0802 H77-C42=1.0887 H78-C42=1.0888 H79-C44=1.0802 H80-C45=1.0807 H81-C46=1.0872 H82-C46=1.0874 H83-C46=1.0856 H84-C47=1.0999 H85-C48=1.0950 H86-C48=1.0903 H87-C50=1.0799 H88-C51=1.0801 H89-C53=1.0889 H90-C53=1.0887 H91-C55=1.0804 H92-C56=1.0868 N93-Mo8=1.7238 N93-H94=1.0182 H94-N93=1.0182 C H Rav=1.0897 sigma=0.0066 Rmin=1.0799 Rmax=1.1009 48 C C Rav=1.4483 sigma=0.0675 Rmin=1.3817 Rmax=1.5571 33 N H Rav=1.0182 sigma=0.0000 Rmin=1.0182 Rmax=1.0182 1 N C Rav=1.4614 sigma=0.0055 Rmin=1.4535 Rmax=1.4679 9 Cl C Rav=1.8149 sigma=0.0025 Rmin=1.8120 Rmax=1.8181 3 Mo N Rav=1.9332 sigma=0.1587 Rmin=1.7238 Rmax=2.2164 5 selected bond angles (degree) -------------------- Mo8-N1-C2=123.45 C25-N1-C2=114.09 C25-N1-Mo8=122.17 C3-C2-N1=108.07 H20-C2-N1=111.39 H20-C2-C3=108.83 H21-C2-N1=110.31 H21-C2-C3=110.86 H21-C2-H20=107.39 N4-C3-C2=108.08 H22-C3-C2=108.66 H22-C3-N4=108.81 H23-C3-C2=111.43 H23-C3-N4=111.25 H23-C3-H22=108.55 C5-N4-C3=110.50 Mo8-N4-C3=107.48 Mo8-N4-C5=109.48 C11-N4-C3=110.64 C11-N4-C5=110.24 C11-N4-Mo8=108.42 C6-C5-N4=107.70 H18-C5-N4=108.76 H18-C5-C6=108.63 H19-C5-N4=111.29 H19-C5-C6=111.75 H19-C5-H18=108.64 N7-C6-C5=107.64 H16-C6-C5=108.84 H16-C6-N7=111.40 H17-C6-C5=110.99 H17-C6-N7=110.61 H17-C6-H16=107.38 Mo8-N7-C6=123.32 C36-N7-C6=113.09 C36-N7-Mo8=123.24 N4-Mo8-N1= 77.12 N7-Mo8-N1=108.28 N7-Mo8-N4= 77.32 N9-Mo8-N1=116.19 N9-Mo8-N4= 76.79 N9-Mo8-N7=120.85 N93-Mo8-N1=102.79 N93-Mo8-N4=179.68 N93-Mo8-N7=102.43 N93-Mo8-N9=103.52 C10-N9-Mo8=124.20 C47-N9-Mo8=121.69 C47-N9-C10=113.88 C11-C10-N9=107.88 H12-C10-N9=111.49 H12-C10-C11=108.67 H13-C10-N9=110.50 H13-C10-C11=110.85 H13-C10-H12=107.46 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=346.79 C3-C2-N1-C25=160.74 H20-C2-N1-Mo8=227.29 H20-C2-N1-C25= 41.24 H21-C2-N1-Mo8=108.14 H21-C2-N1-C25=282.08 N4-C3-C2-N1= 36.70 N4-C3-C2-H20=157.80 N4-C3-C2-H21=275.70 H22-C3-C2-N1=278.78 H22-C3-C2-H20= 39.89 H22-C3-C2-H21=157.78 H23-C3-C2-N1=159.23 H23-C3-C2-H20=280.33 H23-C3-C2-H21= 38.22 C5-N4-C3-C2= 77.23 C5-N4-C3-H22=195.05 C5-N4-C3-H23=314.59 Mo8-N4-C3-C2=317.82 Mo8-N4-C3-H22= 75.63 Mo8-N4-C3-H23=195.17 C11-N4-C3-C2=199.61 C11-N4-C3-H22=317.43 C11-N4-C3-H23= 76.97 C6-C5-N4-C3=203.93 C6-C5-N4-Mo8=322.12 C6-C5-N4-C11= 81.31 H18-C5-N4-C3=321.48 H18-C5-N4-Mo8= 79.67 H18-C5-N4-C11=198.86 H19-C5-N4-C3= 81.12 H19-C5-N4-Mo8=199.32 H19-C5-N4-C11=318.50 N7-C6-C5-N4= 39.43 N7-C6-C5-H18=281.80 N7-C6-C5-H19=161.95 H16-C6-C5-N4=160.30 H16-C6-C5-H18= 42.66 H16-C6-C5-H19=282.82 H17-C6-C5-N4=278.26 H17-C6-C5-H18=160.63 H17-C6-C5-H19= 40.79 Mo8-N7-C6-C5=335.45 Mo8-N7-C6-H16=216.20 Mo8-N7-C6-H17= 96.86 C36-N7-C6-C5=148.75 C36-N7-C6-H16= 29.51 C36-N7-C6-H17=270.16 N4-Mo8-N1-C2=351.96 N4-Mo8-N1-C25=178.50 N7-Mo8-N1-C2=280.19 N7-Mo8-N1-C25=106.72 N9-Mo8-N1-C2= 60.02 N9-Mo8-N1-C25=246.56 N93-Mo8-N1-C2=172.28 N93-Mo8-N1-C25=358.81 N1-Mo8-N4-C3= 28.21 N1-Mo8-N4-C5=268.15 N1-Mo8-N4-C11=147.84 N7-Mo8-N4-C3=140.62 N7-Mo8-N4-C5= 20.56 N7-Mo8-N4-C11=260.26 N9-Mo8-N4-C3=266.97 N9-Mo8-N4-C5=146.91 N9-Mo8-N4-C11= 26.60 N93-Mo8-N4-C3=103.31 N93-Mo8-N4-C5=343.25 N93-Mo8-N4-C11=222.95 N1-Mo8-N7-C6= 74.52 N1-Mo8-N7-C36=261.89 N4-Mo8-N7-C6= 2.88 N4-Mo8-N7-C36=190.24 N9-Mo8-N7-C6=296.91 N9-Mo8-N7-C36=124.27 N93-Mo8-N7-C6=182.68 N93-Mo8-N7-C36= 10.04 C10-N9-Mo8-N1=285.12 C10-N9-Mo8-N4=353.37 C10-N9-Mo8-N7= 59.62 C10-N9-Mo8-N93=173.28 C47-N9-Mo8-N1=110.92 C47-N9-Mo8-N4=179.18 C47-N9-Mo8-N7=245.42 C47-N9-Mo8-N93=359.08 C11-C10-N9-Mo8=346.01 C11-C10-N9-C47=160.62 H12-C10-N9-Mo8=226.78 H12-C10-N9-C47= 41.38 H13-C10-N9-Mo8=107.34 H13-C10-N9-C47=281.94 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 253 : : # atomic orbitals 249 : : # shells 143 : : # 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 -134.1453711 -0.134145E+03 0.962E-05 2.47 0.0 T 2 -134.1453711 0.151715E-09 0.151E-04 2.47 68.2 T 3 -134.1453711 -0.319659E-09 0.506E-05 2.47 203.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0665810 -29.0231 ... ... ... ... 116 2.0000 -0.4180191 -11.3749 117 2.0000 -0.4165404 -11.3346 118 2.0000 -0.4154578 -11.3052 119 2.0000 -0.4105625 -11.1720 120 2.0000 -0.3984435 -10.8422 121 2.0000 -0.3932871 -10.7019 122 2.0000 -0.3750879 -10.2067 (HOMO) 123 -0.2844837 -7.7412 (LUMO) 124 -0.2765094 -7.5242 125 -0.2545663 -6.9271 126 -0.2519649 -6.8563 127 -0.2469100 -6.7188 ... ... ... 249 1.6794579 45.7004 ------------------------------------------------------------- HL-Gap 0.0906042 Eh 2.4655 eV Fermi-level -0.3297858 Eh -8.9739 eV SCC (total) 0 d, 0 h, 0 min, 0.110 sec SCC setup ... 0 min, 0.002 sec ( 2.245%) Dispersion ... 0 min, 0.002 sec ( 1.668%) classical contributions ... 0 min, 0.000 sec ( 0.234%) integral evaluation ... 0 min, 0.013 sec ( 11.727%) iterations ... 0 min, 0.036 sec ( 32.278%) molecular gradient ... 0 min, 0.056 sec ( 50.602%) printout ... 0 min, 0.001 sec ( 1.214%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.321426800186 Eh :: :: total w/o Gsasa/hb -132.279351292688 Eh :: :: gradient norm 0.000192749448 Eh/a0 :: :: HOMO-LUMO gap 2.465466573706 eV :: ::.................................................:: :: SCC energy -134.145371118298 Eh :: :: -> isotropic ES 0.147859696492 Eh :: :: -> anisotropic ES -0.003393156326 Eh :: :: -> anisotropic XC 0.077644277938 Eh :: :: -> dispersion -0.132128596425 Eh :: :: -> Gsolv -0.096591564362 Eh :: :: -> Gelec -0.054516056864 Eh :: :: -> Gsasa -0.046599387369 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.818649278748 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00019 estimated CPU time 32.00 min estimated wall time 4.00 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 7.78 9.97 11.16 16.32 20.56 21.56 eigval : 26.29 31.29 35.14 36.97 40.74 45.95 eigval : 49.92 59.31 63.16 66.63 82.99 88.81 eigval : 97.90 106.01 108.59 122.29 134.77 142.18 eigval : 155.27 173.75 183.67 184.88 199.14 202.27 eigval : 203.93 211.02 215.74 217.28 226.40 230.08 eigval : 251.77 267.66 271.89 274.00 276.43 290.22 eigval : 294.71 300.21 305.45 322.41 329.25 344.64 eigval : 359.71 365.65 372.07 375.52 376.57 380.87 eigval : 383.38 385.47 387.44 389.87 410.64 414.46 eigval : 423.94 430.96 435.91 444.47 450.05 479.64 eigval : 485.92 502.64 532.73 545.35 549.84 559.85 eigval : 593.42 599.65 610.54 610.85 611.07 640.64 eigval : 643.57 652.74 662.33 668.31 681.76 694.33 eigval : 706.55 713.19 713.40 716.34 764.79 772.79 eigval : 785.88 803.84 818.10 818.64 825.24 844.28 eigval : 847.79 860.94 866.51 872.84 873.44 873.71 eigval : 876.57 883.28 889.83 891.80 897.22 898.27 eigval : 898.31 909.71 910.97 913.52 916.19 917.35 eigval : 918.48 929.59 930.24 930.91 938.58 979.73 eigval : 980.46 987.67 991.33 993.85 1000.79 1018.82 eigval : 1020.03 1020.67 1036.14 1043.31 1045.34 1060.57 eigval : 1062.73 1073.19 1082.53 1085.47 1089.87 1091.34 eigval : 1097.29 1101.01 1103.52 1104.65 1106.24 1108.73 eigval : 1127.44 1132.10 1143.63 1144.19 1145.50 1151.69 eigval : 1156.25 1158.09 1186.16 1191.34 1194.35 1194.46 eigval : 1196.10 1196.48 1199.95 1204.17 1204.70 1206.08 eigval : 1212.96 1213.35 1214.51 1217.55 1218.36 1231.18 eigval : 1234.02 1241.68 1247.22 1249.17 1256.13 1263.36 eigval : 1264.48 1269.79 1280.03 1282.86 1283.95 1303.45 eigval : 1304.83 1306.11 1306.72 1321.00 1321.34 1322.61 eigval : 1325.84 1325.99 1327.64 1328.81 1330.17 1337.94 eigval : 1343.04 1345.43 1406.11 1406.42 1407.25 1415.56 eigval : 1416.28 1417.70 1426.48 1427.18 1429.31 1450.44 eigval : 1452.51 1453.40 1456.69 1463.20 1464.36 1477.70 eigval : 1478.07 1479.31 1484.37 1489.75 1490.17 1491.64 eigval : 1492.58 1493.68 1501.88 1504.50 1505.83 1576.51 eigval : 1576.55 1581.82 1599.70 1600.03 1604.88 2854.07 eigval : 2858.84 2861.86 2865.45 2868.67 2899.51 2909.00 eigval : 2911.06 2912.69 2915.27 2934.44 2940.20 2942.17 eigval : 2943.20 2946.14 2960.54 2962.95 2965.63 2987.94 eigval : 2988.05 2989.17 2989.36 2994.63 2994.82 2995.11 eigval : 2996.25 2996.50 2998.22 3026.41 3032.35 3034.03 eigval : 3034.73 3043.47 3044.33 3045.20 3052.44 3058.34 eigval : 3059.18 3069.45 3075.60 3078.03 3078.95 3079.98 eigval : 3080.19 3083.08 3087.89 3091.28 3091.46 3349.86 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0665809 -29.0231 ... ... ... ... 110 2.0000 -0.4250864 -11.5672 111 2.0000 -0.4248336 -11.5603 112 2.0000 -0.4236216 -11.5273 113 2.0000 -0.4231437 -11.5143 114 2.0000 -0.4221564 -11.4875 115 2.0000 -0.4217912 -11.4775 116 2.0000 -0.4180194 -11.3749 117 2.0000 -0.4165404 -11.3346 118 2.0000 -0.4154579 -11.3052 119 2.0000 -0.4105628 -11.1720 120 2.0000 -0.3984436 -10.8422 121 2.0000 -0.3932872 -10.7019 122 2.0000 -0.3750881 -10.2067 (HOMO) 123 -0.2844838 -7.7412 (LUMO) 124 -0.2765095 -7.5242 125 -0.2545663 -6.9271 126 -0.2519650 -6.8563 127 -0.2469104 -6.7188 128 -0.2453374 -6.6760 129 -0.2426258 -6.6022 130 -0.2360880 -6.4243 131 -0.2050768 -5.5804 132 -0.1854694 -5.0469 133 -0.1720988 -4.6830 ... ... ... 249 1.6794578 45.7004 ------------------------------------------------------------- HL-Gap 0.0906043 Eh 2.4655 eV Fermi-level -0.3297859 Eh -8.9739 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.248 26.458 7.639 2 6 C 3.837 0.005 20.471 6.437 3 6 C 3.837 -0.015 20.812 6.490 4 7 N 3.540 -0.129 23.791 7.244 5 6 C 3.821 -0.013 20.785 6.488 6 6 C 3.840 0.006 20.450 6.433 7 7 N 2.678 -0.252 26.560 7.654 8 42 Mo 5.010 0.640 355.351 38.771 9 7 N 2.676 -0.255 26.630 7.664 10 6 C 3.832 0.008 20.419 6.429 11 6 C 3.830 -0.012 20.767 6.484 12 1 H 0.924 0.068 2.111 2.272 13 1 H 0.923 0.059 2.206 2.323 14 1 H 0.924 0.083 1.946 2.182 15 1 H 0.923 0.068 2.103 2.268 16 1 H 0.924 0.071 2.075 2.253 17 1 H 0.923 0.061 2.187 2.313 18 1 H 0.924 0.084 1.942 2.179 19 1 H 0.924 0.070 2.088 2.260 20 1 H 0.924 0.070 2.088 2.259 21 1 H 0.923 0.062 2.174 2.306 22 1 H 0.924 0.083 1.950 2.184 23 1 H 0.923 0.070 2.083 2.257 24 6 C 3.752 -0.121 22.887 6.822 25 6 C 3.889 0.052 19.648 6.302 26 6 C 3.807 -0.080 22.013 6.679 27 6 C 2.967 0.021 27.536 8.607 28 6 C 2.923 -0.039 28.967 8.826 29 6 C 2.922 -0.035 28.870 8.811 30 6 C 2.999 0.010 27.784 8.647 31 6 C 3.718 0.023 20.300 6.436 32 17 Cl 0.917 -0.245 106.903 15.818 33 6 C 2.922 -0.033 28.813 8.803 34 6 C 2.922 -0.038 28.933 8.821 35 6 C 3.752 -0.120 22.852 6.817 36 6 C 3.884 0.051 19.668 6.305 37 6 C 3.808 -0.075 21.935 6.667 38 6 C 2.969 0.016 27.650 8.625 39 6 C 2.923 -0.037 28.926 8.820 40 6 C 2.922 -0.033 28.818 8.803 41 6 C 3.001 0.009 27.808 8.650 42 6 C 3.719 0.026 20.249 6.428 43 17 Cl 0.918 -0.242 106.807 15.811 44 6 C 2.922 -0.033 28.819 8.803 45 6 C 2.924 -0.039 28.979 8.828 46 6 C 3.752 -0.121 22.871 6.820 47 6 C 3.893 0.054 19.621 6.297 48 6 C 3.807 -0.080 22.023 6.680 49 6 C 2.968 0.022 27.511 8.603 50 6 C 2.922 -0.037 28.917 8.818 51 6 C 2.922 -0.033 28.818 8.803 52 6 C 3.004 0.010 27.787 8.647 53 6 C 3.719 0.026 20.249 6.427 54 17 Cl 0.921 -0.235 106.584 15.794 55 6 C 2.922 -0.034 28.858 8.809 56 6 C 2.922 -0.038 28.936 8.821 57 1 H 0.925 0.054 2.265 2.353 58 1 H 0.925 0.057 2.239 2.340 59 1 H 0.925 0.059 2.214 2.327 60 1 H 0.923 0.064 2.151 2.293 61 1 H 0.924 0.066 2.125 2.279 62 1 H 0.924 0.065 2.145 2.290 63 1 H 0.925 0.062 2.176 2.307 64 1 H 0.926 0.044 2.396 2.420 65 1 H 0.925 0.076 2.022 2.224 66 1 H 0.925 0.080 1.983 2.202 67 1 H 0.926 0.043 2.414 2.430 68 1 H 0.926 0.050 2.318 2.381 69 1 H 0.925 0.053 2.280 2.361 70 1 H 0.925 0.056 2.252 2.347 71 1 H 0.925 0.054 2.269 2.356 72 1 H 0.924 0.067 2.117 2.275 73 1 H 0.924 0.067 2.123 2.279 74 1 H 0.924 0.060 2.195 2.317 75 1 H 0.926 0.048 2.350 2.397 76 1 H 0.926 0.041 2.435 2.440 77 1 H 0.925 0.074 2.046 2.237 78 1 H 0.925 0.073 2.055 2.242 79 1 H 0.926 0.042 2.424 2.435 80 1 H 0.926 0.044 2.392 2.418 81 1 H 0.925 0.056 2.249 2.345 82 1 H 0.925 0.054 2.268 2.355 83 1 H 0.925 0.058 2.224 2.332 84 1 H 0.923 0.063 2.169 2.303 85 1 H 0.924 0.066 2.134 2.284 86 1 H 0.924 0.067 2.116 2.275 87 1 H 0.926 0.051 2.312 2.378 88 1 H 0.926 0.043 2.411 2.428 89 1 H 0.925 0.075 2.030 2.228 90 1 H 0.925 0.069 2.094 2.263 91 1 H 0.926 0.047 2.363 2.404 92 1 H 0.925 0.066 2.129 2.282 93 7 N 1.717 -0.450 32.699 8.457 94 1 H 0.860 0.180 1.212 1.724 Mol. C6AA /au·bohr⁶ : 106060.001896 Mol. C8AA /au·bohr⁸ : 2992008.190541 Mol. α(0) /au : 512.451485 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 3.387 -- 8 Mo 1.140 2 C 0.996 25 C 0.981 2 6 C 3.982 -- 1 N 0.996 3 C 0.989 20 H 0.950 21 H 0.944 3 6 C 3.968 -- 2 C 0.989 4 N 0.969 23 H 0.964 22 H 0.945 4 7 N 3.440 -- 11 C 0.970 3 C 0.969 5 C 0.968 8 Mo 0.371 5 6 C 3.968 -- 6 C 0.988 4 N 0.968 19 H 0.964 18 H 0.948 6 6 C 3.982 -- 7 N 0.994 5 C 0.988 16 H 0.954 17 H 0.944 7 7 N 3.388 -- 8 Mo 1.140 6 C 0.994 36 C 0.982 8 42 Mo 7.231 -- 93 N 2.206 9 N 1.146 1 N 1.140 7 N 1.140 4 N 0.371 9 7 N 3.386 -- 8 Mo 1.146 10 C 0.997 47 C 0.979 10 6 C 3.983 -- 9 N 0.997 11 C 0.988 12 H 0.950 13 H 0.945 11 6 C 3.968 -- 10 C 0.988 4 N 0.970 15 H 0.963 14 H 0.945 12 1 H 0.995 -- 10 C 0.950 13 1 H 0.996 -- 10 C 0.945 14 1 H 0.992 -- 11 C 0.945 15 1 H 0.994 -- 11 C 0.963 16 1 H 0.994 -- 6 C 0.954 17 1 H 0.996 -- 6 C 0.944 18 1 H 0.992 -- 5 C 0.948 19 1 H 0.994 -- 5 C 0.964 20 1 H 0.994 -- 2 C 0.950 21 1 H 0.996 -- 2 C 0.944 22 1 H 0.992 -- 3 C 0.945 23 1 H 0.994 -- 3 C 0.964 24 6 C 3.990 -- 25 C 1.000 58 H 0.982 57 H 0.980 59 H 0.979 25 6 C 3.977 -- 24 C 1.000 1 N 0.981 26 C 0.945 60 H 0.925 26 6 C 3.992 -- 27 C 1.020 61 H 0.967 25 C 0.945 62 H 0.942 27 6 C 3.989 -- 34 C 1.403 28 C 1.392 26 C 1.020 30 C 0.104 28 6 C 3.990 -- 29 C 1.456 27 C 1.392 63 H 0.930 33 C 0.106 29 6 C 3.991 -- 28 C 1.456 30 C 1.399 64 H 0.967 34 C 0.107 30 6 C 3.983 -- 33 C 1.405 29 C 1.399 31 C 1.027 27 C 0.104 31 6 C 3.918 -- 30 C 1.027 65 H 0.975 66 H 0.974 32 Cl 0.907 32 17 Cl 0.972 -- 31 C 0.907 33 6 C 3.991 -- 34 C 1.451 30 C 1.405 67 H 0.968 28 C 0.106 34 6 C 3.987 -- 33 C 1.451 27 C 1.403 68 H 0.967 29 C 0.107 35 6 C 3.989 -- 36 C 0.998 69 H 0.981 70 H 0.981 71 H 0.978 36 6 C 3.977 -- 35 C 0.998 7 N 0.982 37 C 0.952 72 H 0.920 37 6 C 3.991 -- 38 C 1.015 74 H 0.967 36 C 0.952 73 H 0.941 38 6 C 3.988 -- 39 C 1.409 45 C 1.402 37 C 1.015 41 C 0.104 39 6 C 3.988 -- 40 C 1.449 38 C 1.409 75 H 0.967 44 C 0.107 40 6 C 3.991 -- 39 C 1.449 41 C 1.407 76 H 0.969 45 C 0.108 41 6 C 3.983 -- 40 C 1.407 44 C 1.400 42 C 1.027 38 C 0.104 42 6 C 3.921 -- 41 C 1.027 78 H 0.976 77 H 0.975 43 Cl 0.908 43 17 Cl 0.973 -- 42 C 0.908 44 6 C 3.991 -- 45 C 1.457 41 C 1.400 79 H 0.968 39 C 0.107 45 6 C 3.990 -- 44 C 1.457 38 C 1.402 80 H 0.965 40 C 0.108 46 6 C 3.990 -- 47 C 1.001 81 H 0.982 83 H 0.979 82 H 0.979 47 6 C 3.978 -- 46 C 1.001 9 N 0.979 48 C 0.944 84 H 0.925 48 6 C 3.990 -- 49 C 1.019 86 H 0.967 47 C 0.944 85 H 0.943 49 6 C 3.989 -- 50 C 1.403 56 C 1.391 48 C 1.019 52 C 0.104 50 6 C 3.987 -- 51 C 1.450 49 C 1.403 87 H 0.967 55 C 0.107 51 6 C 3.991 -- 50 C 1.450 52 C 1.406 88 H 0.968 56 C 0.105 52 6 C 3.983 -- 51 C 1.406 55 C 1.399 53 C 1.027 49 C 0.104 53 6 C 3.923 -- 52 C 1.027 90 H 0.977 89 H 0.974 54 Cl 0.911 54 17 Cl 0.977 -- 53 C 0.911 55 6 C 3.991 -- 56 C 1.454 52 C 1.399 91 H 0.967 50 C 0.107 56 6 C 3.989 -- 55 C 1.454 49 C 1.391 92 H 0.920 51 C 0.105 57 1 H 0.997 -- 24 C 0.980 58 1 H 0.997 -- 24 C 0.982 59 1 H 0.996 -- 24 C 0.979 60 1 H 0.994 -- 25 C 0.925 61 1 H 0.995 -- 26 C 0.967 62 1 H 0.995 -- 26 C 0.942 63 1 H 0.995 -- 28 C 0.930 64 1 H 0.998 -- 29 C 0.967 65 1 H 0.994 -- 31 C 0.975 66 1 H 0.993 -- 31 C 0.974 67 1 H 0.998 -- 33 C 0.968 68 1 H 0.997 -- 34 C 0.967 69 1 H 0.997 -- 35 C 0.981 70 1 H 0.997 -- 35 C 0.981 71 1 H 0.997 -- 35 C 0.978 72 1 H 0.994 -- 36 C 0.920 73 1 H 0.994 -- 37 C 0.941 74 1 H 0.996 -- 37 C 0.967 75 1 H 0.997 -- 39 C 0.967 76 1 H 0.998 -- 40 C 0.969 77 1 H 0.994 -- 42 C 0.975 78 1 H 0.994 -- 42 C 0.976 79 1 H 0.998 -- 44 C 0.968 80 1 H 0.998 -- 45 C 0.965 81 1 H 0.997 -- 46 C 0.982 82 1 H 0.997 -- 46 C 0.979 83 1 H 0.996 -- 46 C 0.979 84 1 H 0.994 -- 47 C 0.925 85 1 H 0.995 -- 48 C 0.943 86 1 H 0.995 -- 48 C 0.967 87 1 H 0.997 -- 50 C 0.967 88 1 H 0.998 -- 51 C 0.968 89 1 H 0.994 -- 53 C 0.974 90 1 H 0.995 -- 53 C 0.977 91 1 H 0.997 -- 55 C 0.967 92 1 H 0.994 -- 56 C 0.920 93 7 N 3.389 -- 8 Mo 2.206 94 H 0.916 94 1 H 0.966 -- 93 N 0.916 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -7.756 -9.693 5.684 full: -7.435 -10.140 5.751 35.144 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -34.963 111.622 48.618 -38.137 -99.087 -13.655 q+dip: -34.209 110.483 61.630 -40.843 -106.892 -27.421 full: -35.852 111.227 59.808 -42.120 -105.494 -23.956 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 754.1277065 center of mass at/Å : -4.1162464 -4.5135440 4.0167549 moments of inertia/u·Å² : 0.7969295E+04 0.1358303E+05 0.1884154E+05 rotational constants/cm⁻¹ : 0.2115323E-02 0.1241080E-02 0.8947058E-03 * 88 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4534965 2 6 C 3 6 C 1.5247743 3 6 C 4 7 N 1.4672525 4 7 N 5 6 C 1.4678810 5 6 C 6 6 C 1.5244114 6 6 C 7 7 N 1.4554996 1 7 N 8 42 Mo 1.9100452 (max) 7 7 N 8 42 Mo 1.9092986 8 42 Mo 9 7 N 1.9063980 9 7 N 10 6 C 1.4542472 4 7 N 11 6 C 1.4661380 10 6 C 11 6 C 1.5239904 10 6 C 12 1 H 1.0949896 10 6 C 13 1 H 1.1005976 11 6 C 14 1 H 1.0942147 11 6 C 15 1 H 1.0980801 6 6 C 16 1 H 1.0941468 6 6 C 17 1 H 1.1003700 5 6 C 18 1 H 1.0942537 5 6 C 19 1 H 1.0977160 2 6 C 20 1 H 1.0949486 2 6 C 21 1 H 1.1008788 3 6 C 22 1 H 1.0939173 3 6 C 23 1 H 1.0980393 1 7 N 25 6 C 1.4618612 24 6 C 25 6 C 1.5310353 27 6 C 28 6 C 1.3924649 28 6 C 29 6 C 1.3824729 29 6 C 30 6 C 1.3914304 31 6 C 32 17 Cl 1.8180809 30 6 C 33 6 C 1.3906560 27 6 C 34 6 C 1.3912180 33 6 C 34 6 C 1.3833613 7 7 N 36 6 C 1.4603440 35 6 C 36 6 C 1.5318777 38 6 C 39 6 C 1.3894950 39 6 C 40 6 C 1.3827693 40 6 C 41 6 C 1.3900181 42 6 C 43 17 Cl 1.8146044 41 6 C 44 6 C 1.3911748 38 6 C 45 6 C 1.3905337 44 6 C 45 6 C 1.3817033 9 7 N 47 6 C 1.4663121 46 6 C 47 6 C 1.5318889 49 6 C 50 6 C 1.3911135 50 6 C 51 6 C 1.3835154 51 6 C 52 6 C 1.3903087 53 6 C 54 17 Cl 1.8120064 52 6 C 55 6 C 1.3913615 49 6 C 56 6 C 1.3925886 55 6 C 56 6 C 1.3826995 24 6 C 57 1 H 1.0877107 24 6 C 58 1 H 1.0870594 24 6 C 59 1 H 1.0856092 25 6 C 60 1 H 1.0995016 26 6 C 61 1 H 1.0904091 26 6 C 62 1 H 1.0954378 28 6 C 63 1 H 1.0848467 29 6 C 64 1 H 1.0803184 31 6 C 65 1 H 1.0884747 31 6 C 66 1 H 1.0885601 33 6 C 67 1 H 1.0800401 34 6 C 68 1 H 1.0798700 (min) 35 6 C 69 1 H 1.0869512 35 6 C 70 1 H 1.0863156 35 6 C 71 1 H 1.0875946 36 6 C 72 1 H 1.0977595 37 6 C 73 1 H 1.0970703 37 6 C 74 1 H 1.0908422 39 6 C 75 1 H 1.0801218 40 6 C 76 1 H 1.0802298 42 6 C 77 1 H 1.0886582 42 6 C 78 1 H 1.0887581 44 6 C 79 1 H 1.0802497 45 6 C 80 1 H 1.0806715 46 6 C 81 1 H 1.0872466 46 6 C 82 1 H 1.0873964 46 6 C 83 1 H 1.0856416 47 6 C 84 1 H 1.0998950 48 6 C 85 1 H 1.0950274 48 6 C 86 1 H 1.0902756 50 6 C 87 1 H 1.0798958 51 6 C 88 1 H 1.0801184 53 6 C 89 1 H 1.0889230 53 6 C 90 1 H 1.0887020 55 6 C 91 1 H 1.0803816 56 6 C 92 1 H 1.0868326 8 42 Mo 93 7 N 1.7237735 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 48 1.0896989 1.1008788 1.0798700 6 C 6 C 24 1.4232026 1.5318889 1.3817033 6 C 7 N 9 1.4614480 1.4678810 1.4534965 6 C 17 Cl 3 1.8148972 1.8180809 1.8120064 7 N 42 Mo 4 1.8623788 1.9100452 1.7237735 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 7.78 9.97 11.16 16.32 20.56 21.56 eigval : 26.29 31.29 35.14 36.97 40.74 45.95 eigval : 49.92 59.31 63.16 66.63 82.99 88.81 eigval : 97.90 106.01 108.59 122.29 134.77 142.18 eigval : 155.27 173.75 183.67 184.88 199.14 202.27 eigval : 203.93 211.02 215.74 217.28 226.40 230.08 eigval : 251.77 267.66 271.89 274.00 276.43 290.22 eigval : 294.71 300.21 305.45 322.41 329.25 344.64 eigval : 359.71 365.65 372.07 375.52 376.57 380.87 eigval : 383.38 385.47 387.44 389.87 410.64 414.46 eigval : 423.94 430.96 435.91 444.47 450.05 479.64 eigval : 485.92 502.64 532.73 545.35 549.84 559.85 eigval : 593.42 599.65 610.54 610.85 611.07 640.64 eigval : 643.57 652.74 662.33 668.31 681.76 694.33 eigval : 706.55 713.19 713.40 716.34 764.79 772.79 eigval : 785.88 803.84 818.10 818.64 825.24 844.28 eigval : 847.79 860.94 866.51 872.84 873.44 873.71 eigval : 876.57 883.28 889.83 891.80 897.22 898.27 eigval : 898.31 909.71 910.97 913.52 916.19 917.35 eigval : 918.48 929.59 930.24 930.91 938.58 979.73 eigval : 980.46 987.67 991.33 993.85 1000.79 1018.82 eigval : 1020.03 1020.67 1036.14 1043.31 1045.34 1060.57 eigval : 1062.73 1073.19 1082.53 1085.47 1089.87 1091.34 eigval : 1097.29 1101.01 1103.52 1104.65 1106.24 1108.73 eigval : 1127.44 1132.10 1143.63 1144.19 1145.50 1151.69 eigval : 1156.25 1158.09 1186.16 1191.34 1194.35 1194.46 eigval : 1196.10 1196.48 1199.95 1204.17 1204.70 1206.08 eigval : 1212.96 1213.35 1214.51 1217.55 1218.36 1231.18 eigval : 1234.02 1241.68 1247.22 1249.17 1256.13 1263.36 eigval : 1264.48 1269.79 1280.03 1282.86 1283.95 1303.45 eigval : 1304.83 1306.11 1306.72 1321.00 1321.34 1322.61 eigval : 1325.84 1325.99 1327.64 1328.81 1330.17 1337.94 eigval : 1343.04 1345.43 1406.11 1406.42 1407.25 1415.56 eigval : 1416.28 1417.70 1426.48 1427.18 1429.31 1450.44 eigval : 1452.51 1453.40 1456.69 1463.20 1464.36 1477.70 eigval : 1478.07 1479.31 1484.37 1489.75 1490.17 1491.64 eigval : 1492.58 1493.68 1501.88 1504.50 1505.83 1576.51 eigval : 1576.55 1581.82 1599.70 1600.03 1604.88 2854.07 eigval : 2858.84 2861.86 2865.45 2868.67 2899.51 2909.00 eigval : 2911.06 2912.69 2915.27 2934.44 2940.20 2942.17 eigval : 2943.20 2946.14 2960.54 2962.95 2965.63 2987.94 eigval : 2988.05 2989.17 2989.36 2994.63 2994.82 2995.11 eigval : 2996.25 2996.50 2998.22 3026.41 3032.35 3034.03 eigval : 3034.73 3043.47 3044.33 3045.20 3052.44 3058.34 eigval : 3059.18 3069.45 3075.60 3078.03 3078.95 3079.98 eigval : 3080.19 3083.08 3087.89 3091.28 3091.46 3349.86 reduced masses (amu) 1: 23.07 2: 21.05 3: 24.39 4: 24.18 5: 22.06 6: 20.71 7: 25.52 8: 26.32 9: 29.56 10: 24.65 11: 21.96 12: 21.14 13: 23.16 14: 19.14 15: 17.79 16: 16.83 17: 18.93 18: 15.38 19: 18.30 20: 13.53 21: 14.26 22: 10.39 23: 20.50 24: 17.99 25: 12.44 26: 13.90 27: 15.67 28: 16.61 29: 15.63 30: 12.07 31: 23.80 32: 12.68 33: 11.66 34: 15.30 35: 13.19 36: 15.05 37: 13.50 38: 18.84 39: 26.32 40: 22.90 41: 16.37 42: 24.36 43: 3.61 44: 10.80 45: 6.76 46: 11.52 47: 7.52 48: 12.07 49: 9.22 50: 12.61 51: 13.91 52: 13.50 53: 13.38 54: 14.64 55: 12.09 56: 15.23 57: 12.89 58: 10.91 59: 9.10 60: 9.63 61: 10.56 62: 10.54 63: 10.75 64: 12.99 65: 11.73 66: 9.01 67: 9.42 68: 11.05 69: 11.92 70: 11.05 71: 10.28 72: 12.94 73: 11.07 74: 12.22 75: 10.99 76: 10.86 77: 11.74 78: 10.55 79: 11.09 80: 10.72 81: 11.14 82: 11.16 83: 11.13 84: 10.24 85: 10.72 86: 10.71 87: 13.43 88: 12.26 89: 13.14 90: 5.15 91: 5.12 92: 12.49 93: 11.24 94: 12.44 95: 9.84 96: 9.99 97: 10.21 98: 6.11 99: 5.90 100: 6.46 101: 6.42 102: 8.63 103: 8.50 104: 7.00 105: 6.44 106: 3.51 107: 3.87 108: 3.42 109: 9.43 110: 8.66 111: 8.34 112: 8.27 113: 5.39 114: 5.61 115: 5.51 116: 4.70 117: 3.45 118: 4.11 119: 5.24 120: 5.35 121: 2.97 122: 4.12 123: 3.86 124: 3.85 125: 8.74 126: 7.74 127: 8.04 128: 8.52 129: 8.70 130: 8.70 131: 23.52 132: 8.67 133: 8.68 134: 8.65 135: 7.25 136: 6.80 137: 6.97 138: 6.06 139: 6.38 140: 5.27 141: 7.79 142: 7.17 143: 7.23 144: 7.12 145: 6.50 146: 6.72 147: 5.52 148: 3.14 149: 5.20 150: 2.06 151: 6.68 152: 6.68 153: 2.84 154: 2.72 155: 2.70 156: 9.11 157: 10.06 158: 10.03 159: 3.61 160: 4.54 161: 3.43 162: 2.10 163: 4.04 164: 2.24 165: 4.76 166: 4.68 167: 4.63 168: 4.73 169: 4.54 170: 4.60 171: 4.47 172: 4.36 173: 4.36 174: 5.49 175: 5.76 176: 3.32 177: 7.78 178: 8.03 179: 7.72 180: 6.09 181: 5.71 182: 6.40 183: 3.58 184: 3.27 185: 3.24 186: 4.27 187: 4.18 188: 3.84 189: 3.77 190: 4.65 191: 5.06 192: 4.97 193: 9.88 194: 10.34 195: 4.90 196: 4.78 197: 10.07 198: 4.54 199: 4.06 200: 4.02 201: 3.35 202: 3.51 203: 3.22 204: 9.20 205: 8.73 206: 9.53 207: 2.28 208: 2.26 209: 2.32 210: 1.92 211: 2.20 212: 2.20 213: 2.07 214: 1.93 215: 1.91 216: 1.79 217: 1.92 218: 2.02 219: 1.69 220: 6.63 221: 8.41 222: 4.11 223: 2.79 224: 9.54 225: 1.68 226: 1.67 227: 1.65 228: 11.56 229: 11.56 230: 11.56 231: 11.52 232: 11.52 233: 11.53 234: 1.78 235: 1.78 236: 1.78 237: 1.75 238: 1.75 239: 1.75 240: 1.76 241: 1.75 242: 1.74 243: 1.75 244: 1.75 245: 1.75 246: 1.64 247: 1.64 248: 1.65 249: 1.71 250: 1.71 251: 1.71 252: 1.73 253: 1.50 254: 1.56 255: 1.48 256: 1.77 257: 1.99 258: 2.03 259: 1.83 260: 1.85 261: 1.82 262: 1.81 263: 1.84 264: 1.80 265: 1.90 266: 1.67 267: 1.94 268: 1.73 269: 1.41 270: 1.59 271: 1.60 272: 1.79 273: 1.78 274: 1.84 275: 1.82 276: 1.79 277: 1.81 278: 1.87 279: 1.88 280: 1.88 281: 1.88 282: 1.97 IR intensities (km·mol⁻¹) 1: 0.61 2: 1.02 3: 1.39 4: 1.69 5: 0.42 6: 0.23 7: 0.66 8: 0.60 9: 1.62 10: 0.76 11: 1.90 12: 0.91 13: 1.32 14: 0.55 15: 1.64 16: 0.86 17: 1.07 18: 0.87 19: 0.60 20: 0.17 21: 0.25 22: 0.32 23: 3.71 24: 1.76 25: 0.44 26: 1.33 27: 0.62 28: 0.39 29: 8.45 30: 0.10 31: 1.50 32: 1.67 33: 2.55 34: 0.63 35: 1.63 36: 0.15 37: 0.08 38: 0.87 39: 0.30 40: 2.32 41: 2.03 42: 1.45 43: 0.62 44: 6.62 45: 0.87 46: 8.00 47: 4.63 48: 4.44 49: 3.86 50: 18.83 51: 6.77 52: 7.66 53: 5.01 54: 4.52 55: 1.47 56: 7.08 57: 12.24 58: 12.73 59: 0.65 60: 4.61 61: 8.74 62: 3.25 63: 8.94 64: 15.06 65: 14.57 66: 7.40 67: 14.18 68: 12.94 69: 8.04 70: 4.96 71: 5.18 72: 14.46 73: 21.49 74: 9.86 75: 17.00 76: 10.72 77: 24.50 78: 11.99 79: 9.04 80: 11.63 81: 0.02 82: 0.02 83: 0.01 84: 9.24 85: 4.13 86: 2.58 87: 8.12 88: 8.26 89: 12.56 90: 80.09 91: 95.88 92: 2.19 93: 1.49 94: 4.20 95: 9.61 96: 11.89 97: 11.03 98: 13.69 99: 7.97 100: 19.76 101: 17.96 102: 24.72 103: 20.82 104: 16.24 105: 10.26 106: 0.62 107: 0.22 108: 0.10 109: 3.44 110: 3.14 111: 1.40 112: 1.90 113: 0.91 114: 1.89 115: 2.27 116: 3.26 117: 0.85 118: 1.75 119: 2.35 120: 3.07 121: 0.28 122: 0.31 123: 0.20 124: 0.14 125: 0.69 126: 15.19 127: 25.82 128: 0.34 129: 56.44 130: 38.47 131: 73.29 132: 0.38 133: 0.86 134: 1.02 135: 1.84 136: 9.72 137: 10.20 138: 5.74 139: 10.34 140: 0.60 141: 17.80 142: 64.40 143: 73.54 144: 27.20 145: 8.63 146: 6.65 147: 4.17 148: 2.21 149: 11.43 150: 2.39 151: 28.62 152: 21.59 153: 4.29 154: 4.77 155: 7.98 156: 83.13 157: 1.76 158: 16.04 159: 14.00 160: 13.37 161: 16.42 162: 10.51 163: 19.81 164: 4.79 165: 16.50 166: 19.18 167: 29.72 168: 21.03 169: 6.23 170: 5.60 171: 0.91 172: 5.96 173: 7.44 174: 33.90 175: 21.24 176: 23.01 177: 22.83 178: 26.87 179: 2.51 180: 2.65 181: 1.96 182: 13.73 183: 1.97 184: 0.27 185: 0.39 186: 30.43 187: 16.63 188: 19.80 189: 18.55 190: 11.74 191: 2.36 192: 4.84 193: 5.05 194: 2.99 195: 3.63 196: 7.82 197: 4.86 198: 1.27 199: 1.23 200: 1.68 201: 7.10 202: 3.24 203: 10.24 204: 0.44 205: 0.27 206: 0.24 207: 0.70 208: 1.21 209: 1.46 210: 7.51 211: 1.29 212: 1.39 213: 0.31 214: 2.11 215: 2.42 216: 8.36 217: 1.31 218: 3.83 219: 1.87 220: 6.95 221: 8.75 222: 0.61 223: 0.96 224: 11.19 225: 2.70 226: 4.36 227: 6.11 228: 0.02 229: 0.02 230: 0.08 231: 8.96 232: 10.05 233: 13.67 234: 28.01 235: 32.75 236: 32.62 237: 53.29 238: 31.49 239: 14.79 240: 9.49 241: 21.21 242: 62.58 243: 94.19 244: 42.94 245: 26.38 246: 29.07 247: 37.81 248: 22.88 249: 8.50 250: 22.57 251: 15.15 252: 32.69 253: 10.34 254: 9.36 255: 7.86 256: 31.22 257: 10.54 258: 6.61 259: 19.80 260: 22.60 261: 55.33 262: 47.64 263: 29.75 264: 28.68 265: 32.57 266: 31.99 267: 29.26 268: 30.40 269: 27.74 270: 26.89 271: 25.17 272: 33.15 273: 23.83 274: 33.97 275: 21.92 276: 25.54 277: 34.85 278: 93.14 279: 21.20 280: 39.73 281: 39.75 282: 10.23 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 276 : : # 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 7.78 -2.53698 ( 0.06%) -1.60754 ( 99.94%) -1.60809 2 9.97 -2.39042 ( 0.16%) -1.53426 ( 99.84%) -1.53561 3 11.16 -2.32325 ( 0.25%) -1.50067 ( 99.75%) -1.50271 4 16.32 -2.09847 ( 1.12%) -1.38825 ( 98.88%) -1.39622 5 20.56 -1.96158 ( 2.78%) -1.31977 ( 97.22%) -1.33761 6 21.56 -1.93357 ( 3.34%) -1.30575 ( 96.66%) -1.32672 7 26.29 -1.81603 ( 7.11%) -1.24692 ( 92.89%) -1.28736 8 31.29 -1.71306 ( 13.30%) -1.19535 ( 86.70%) -1.26423 9 35.14 -1.64448 ( 19.62%) -1.16099 ( 80.38%) -1.25584 10 36.97 -1.61450 ( 23.02%) -1.14596 ( 76.98%) -1.25380 11 40.74 -1.55722 ( 30.58%) -1.11724 ( 69.42%) -1.25181 12 45.95 -1.48606 ( 41.64%) -1.08153 ( 58.36%) -1.24999 13 49.92 -1.43729 ( 49.83%) -1.05704 ( 50.17%) -1.24653 14 59.31 -1.33569 ( 66.45%) -1.00594 ( 33.55%) -1.22504 15 63.16 -1.29871 ( 71.80%) -0.98732 ( 28.20%) -1.21091 16 66.63 -1.26726 ( 75.93%) -0.97147 ( 24.07%) -1.19606 17 82.99 -1.13863 ( 88.36%) -0.90646 ( 11.64%) -1.11159 18 88.81 -1.09899 ( 90.87%) -0.88635 ( 9.13%) -1.07958 19 97.90 -1.04226 ( 93.63%) -0.85751 ( 6.37%) -1.03049 20 106.01 -0.99602 ( 95.28%) -0.83391 ( 4.72%) -0.98838 21 108.59 -0.98209 ( 95.70%) -0.82679 ( 4.30%) -0.97541 22 122.29 -0.91349 ( 97.28%) -0.79160 ( 2.72%) -0.91018 23 134.77 -0.85772 ( 98.14%) -0.76281 ( 1.86%) -0.85596 24 142.18 -0.82717 ( 98.49%) -0.74696 ( 1.51%) -0.82596 25 155.27 -0.77718 ( 98.94%) -0.72087 ( 1.06%) -0.77658 26 173.75 -0.71393 ( 99.32%) -0.68755 ( 0.68%) -0.71375 27 183.67 -0.68299 ( 99.45%) -0.67110 ( 0.55%) -0.68293 28 184.88 -0.67935 ( 99.47%) -0.66915 ( 0.53%) -0.67929 29 199.14 -0.63835 ( 99.60%) -0.64715 ( 0.40%) -0.63839 30 202.27 -0.62980 ( 99.63%) -0.64253 ( 0.37%) -0.62985 31 203.93 -0.62533 ( 99.64%) -0.64011 ( 0.36%) -0.62538 32 211.02 -0.60668 ( 99.69%) -0.62998 ( 0.31%) -0.60675 33 215.74 -0.59468 ( 99.71%) -0.62343 ( 0.29%) -0.59476 34 217.28 -0.59082 ( 99.72%) -0.62132 ( 0.28%) -0.59091 35 226.40 -0.56867 ( 99.76%) -0.60915 ( 0.24%) -0.56877 36 230.08 -0.56003 ( 99.78%) -0.60437 ( 0.22%) -0.56013 37 251.77 -0.51227 ( 99.84%) -0.57768 ( 0.16%) -0.51237 38 267.66 -0.48040 ( 99.88%) -0.55955 ( 0.12%) -0.48050 39 271.89 -0.47232 ( 99.89%) -0.55490 ( 0.11%) -0.47242 40 274.00 -0.46834 ( 99.89%) -0.55261 ( 0.11%) -0.46843 41 276.43 -0.46381 ( 99.89%) -0.54999 ( 0.11%) -0.46390 42 290.22 -0.43907 ( 99.91%) -0.53557 ( 0.09%) -0.43916 43 294.71 -0.43135 ( 99.92%) -0.53102 ( 0.08%) -0.43143 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.418E+24 27570.283 161.963 175.926 ROT 0.109E+09 888.752 2.981 39.761 INT 0.456E+32 28459.036 164.944 215.686 TR 0.200E+29 1481.254 4.968 45.720 TOT 29940.2896 169.9118 261.4059 1093.7224 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.477129E-01 0.821718E+00 0.124202E+00 0.697516E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -131.623911248449 Eh :: ::.................................................:: :: total energy -132.321426801603 Eh :: :: zero point energy 0.774005058604 Eh :: :: G(RRHO) w/o ZPVE -0.076489505450 Eh :: :: G(RRHO) contrib. 0.697515553154 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -132.321426801603 Eh | | TOTAL ENTHALPY -131.499708854424 Eh | | TOTAL FREE ENERGY -131.623911248449 Eh | | GRADIENT NORM 0.000192763757 Eh/α | | HOMO-LUMO GAP 2.465468827078 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:35.919 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 36.940 sec * cpu-time: 0 d, 0 h, 4 min, 48.357 sec * ratio c/w: 7.806 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.125 sec * cpu-time: 0 d, 0 h, 0 min, 0.983 sec * ratio c/w: 7.895 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 6.810 sec * cpu-time: 0 d, 0 h, 0 min, 54.429 sec * ratio c/w: 7.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 29.777 sec * cpu-time: 0 d, 0 h, 3 min, 51.299 sec * ratio c/w: 7.768 speedup