----------------------------------------------------------- | ===================== | | 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 09:47:29.205 ------------------------------------------------- | 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 272 : : # atomic orbitals 271 : : # shells 157 : : # electrons 286 : : 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 -158.4760839 -0.158476E+03 0.653E-05 0.15 0.0 T 2 -158.4760839 0.384148E-08 0.357E-04 0.15 27.9 T 3 -158.4760839 -0.394496E-08 0.200E-05 0.15 497.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7378625 -20.0783 ... ... ... ... 137 2.0000 -0.3715432 -10.1102 138 2.0000 -0.3689865 -10.0406 139 2.0000 -0.3561188 -9.6905 140 2.0000 -0.3532643 -9.6128 141 2.0000 -0.3346115 -9.1052 142 2.0000 -0.3142190 -8.5503 143 1.8923 -0.3000469 -8.1647 (HOMO) 144 0.0844 -0.2943579 -8.0099 (LUMO) 145 0.0134 -0.2925735 -7.9613 146 0.0100 -0.2922914 -7.9537 147 -0.2572964 -7.0014 148 -0.2559595 -6.9650 ... ... ... 271 1.6409791 44.6533 ------------------------------------------------------------- HL-Gap 0.0056890 Eh 0.1548 eV Fermi-level -0.2973242 Eh -8.0906 eV SCC (total) 0 d, 0 h, 0 min, 0.103 sec SCC setup ... 0 min, 0.009 sec ( 9.074%) Dispersion ... 0 min, 0.002 sec ( 2.078%) classical contributions ... 0 min, 0.000 sec ( 0.384%) integral evaluation ... 0 min, 0.011 sec ( 10.329%) iterations ... 0 min, 0.032 sec ( 31.427%) molecular gradient ... 0 min, 0.047 sec ( 45.478%) printout ... 0 min, 0.001 sec ( 1.203%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -156.495698760051 Eh :: :: total w/o Gsasa/hb -156.450258410641 Eh :: :: gradient norm 0.093930871949 Eh/a0 :: :: HOMO-LUMO gap 0.154804485752 eV :: ::.................................................:: :: SCC energy -158.476083927941 Eh :: :: -> isotropic ES 0.173504797823 Eh :: :: -> anisotropic ES 0.028979153272 Eh :: :: -> anisotropic XC 0.110807070795 Eh :: :: -> dispersion -0.148099786836 Eh :: :: -> Gsolv -0.071748155271 Eh :: :: -> Gelec -0.026307805861 Eh :: :: -> Gsasa -0.049964229282 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.971383058918 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000001759 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 303 : : ANC micro-cycles 20 : : degrees of freedom 297 : :.................................................: : 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 9.9957540253397831E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010079 0.010094 0.010202 0.010237 0.010406 0.010446 0.010584 0.010657 0.010823 0.010866 0.010924 Highest eigenvalues 2.101749 2.102570 2.104046 2.129284 2.138171 2.144816 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -158.4760839 -0.158476E+03 0.236E-05 0.15 0.0 T 2 -158.4760839 0.177039E-09 0.745E-05 0.15 133.6 T 3 -158.4760839 -0.148759E-09 0.390E-05 0.15 255.0 T SCC iter. ... 0 min, 0.031 sec gradient ... 0 min, 0.047 sec * total energy : -156.4956988 Eh change 0.3569767E-10 Eh gradient norm : 0.0939307 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3521385 α lambda -0.2017923E-01 maximum displ.: 0.1428946 α in ANC's #66, #71, #109, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -158.5861045 -0.158586E+03 0.204E-01 0.17 0.0 T 2 -158.5844393 0.166518E-02 0.216E-01 0.13 1.0 T 3 -158.5841619 0.277371E-03 0.262E-01 0.28 1.0 T 4 -158.5861427 -0.198075E-02 0.866E-02 0.20 1.0 T 5 -158.5765359 0.960681E-02 0.418E-01 0.09 1.0 T 6 -158.5864675 -0.993160E-02 0.499E-02 0.17 1.0 T 7 -158.5864642 0.323777E-05 0.288E-02 0.17 1.0 T 8 -158.5864685 -0.427472E-05 0.209E-02 0.17 1.0 T 9 -158.5864882 -0.196767E-04 0.720E-03 0.17 1.4 T 10 -158.5864877 0.446710E-06 0.665E-03 0.17 1.5 T 11 -158.5864897 -0.196707E-05 0.249E-03 0.16 4.0 T 12 -158.5864898 -0.888127E-07 0.236E-03 0.16 4.2 T 13 -158.5864897 0.983573E-07 0.255E-03 0.16 3.9 T 14 -158.5864899 -0.241684E-06 0.126E-03 0.16 7.9 T 15 -158.5864900 -0.699798E-07 0.187E-04 0.16 53.3 T 16 -158.5864900 -0.156538E-08 0.701E-05 0.16 142.0 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.046 sec * total energy : -156.5095953 Eh change -0.1389658E-01 Eh gradient norm : 0.0377673 Eh/α predicted -0.1134281E-01 ( -18.38%) displ. norm : 0.3402059 α lambda -0.5947149E-02 maximum displ.: 0.1442005 α in ANC's #66, #24, #32, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -158.6421427 -0.158642E+03 0.173E-01 0.16 0.0 T 2 -158.6418129 0.329768E-03 0.259E-01 0.21 1.0 T 3 -158.6421792 -0.366309E-03 0.105E-01 0.15 1.0 T 4 -158.6417628 0.416398E-03 0.126E-01 0.22 1.0 T 5 -158.6423424 -0.579602E-03 0.402E-02 0.17 1.0 T 6 -158.6423869 -0.444625E-04 0.192E-02 0.17 1.0 T 7 -158.6423884 -0.156599E-05 0.629E-03 0.17 1.6 T 8 -158.6423887 -0.294809E-06 0.539E-03 0.17 1.8 T 9 -158.6423896 -0.866211E-06 0.251E-03 0.17 4.0 T 10 -158.6423897 -0.118981E-06 0.102E-03 0.17 9.8 T 11 -158.6423897 -0.200282E-07 0.713E-04 0.17 13.9 T 12 -158.6423897 -0.555886E-08 0.493E-04 0.17 20.2 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.047 sec * total energy : -156.5131039 Eh change -0.3508600E-02 Eh gradient norm : 0.0120319 Eh/α predicted -0.3319544E-02 ( -5.39%) displ. norm : 0.2976903 α lambda -0.1396319E-02 maximum displ.: 0.0961136 α in ANC's #20, #24, #18, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -158.6491726 -0.158649E+03 0.115E-01 0.15 0.0 T 2 -158.6478991 0.127354E-02 0.306E-01 0.30 1.0 T 3 -158.6491940 -0.129491E-02 0.908E-02 0.21 1.0 T 4 -158.6480348 0.115916E-02 0.164E-01 0.13 1.0 T 5 -158.6494047 -0.136986E-02 0.604E-02 0.18 1.0 T 6 -158.6495379 -0.133241E-03 0.301E-02 0.18 1.0 T 7 -158.6495841 -0.461948E-04 0.105E-02 0.17 1.0 T 8 -158.6495857 -0.164349E-05 0.781E-03 0.17 1.3 T 9 -158.6495881 -0.233825E-05 0.242E-03 0.17 4.1 T 10 -158.6495883 -0.215894E-06 0.837E-04 0.17 11.9 T 11 -158.6495883 0.318649E-07 0.106E-03 0.17 9.3 T 12 -158.6495883 -0.446089E-07 0.458E-04 0.17 21.7 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.047 sec * total energy : -156.5137202 Eh change -0.6162116E-03 Eh gradient norm : 0.0147642 Eh/α predicted -0.7600514E-03 ( 23.34%) displ. norm : 0.5150878 α lambda -0.2388160E-02 maximum displ.: 0.1806578 α in ANC's #24, #22, #20, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -158.6470515 -0.158647E+03 0.193E-01 0.17 0.0 T 2 -158.6450920 0.195951E-02 0.350E-01 0.21 1.0 T 3 -158.6468047 -0.171269E-02 0.164E-01 0.14 1.0 T 4 -158.6473739 -0.569250E-03 0.101E-01 0.20 1.0 T 5 -158.6475179 -0.144019E-03 0.534E-02 0.18 1.0 T 6 -158.6476253 -0.107373E-03 0.129E-02 0.17 1.0 T 7 -158.6476281 -0.284657E-05 0.537E-03 0.17 1.9 T 8 -158.6476284 -0.215348E-06 0.507E-03 0.17 2.0 T 9 -158.6476291 -0.792953E-06 0.255E-03 0.17 3.9 T 10 -158.6476293 -0.184857E-06 0.504E-04 0.17 19.7 T 11 -158.6476293 0.132047E-07 0.584E-04 0.17 17.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.046 sec * total energy : -156.5143509 Eh change -0.6307184E-03 Eh gradient norm : 0.0206211 Eh/α predicted -0.1510874E-02 ( 139.55%) displ. norm : 0.1433094 α lambda -0.1063056E-02 maximum displ.: 0.0532497 α in ANC's #15, #22, #43, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -158.6442703 -0.158644E+03 0.112E-01 0.16 0.0 T 2 -158.6427245 0.154571E-02 0.215E-01 0.20 1.0 T 3 -158.6448269 -0.210236E-02 0.379E-02 0.17 1.0 T 4 -158.6448143 0.125889E-04 0.297E-02 0.16 1.0 T 5 -158.6447650 0.493086E-04 0.551E-02 0.18 1.0 T 6 -158.6448377 -0.727413E-04 0.862E-03 0.17 1.2 T 7 -158.6448391 -0.136986E-05 0.449E-03 0.17 2.2 T 8 -158.6448398 -0.650936E-06 0.166E-03 0.17 6.0 T 9 -158.6448399 -0.866241E-07 0.577E-04 0.17 17.2 T 10 -158.6448398 0.707854E-08 0.703E-04 0.17 14.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.046 sec * total energy : -156.5150106 Eh change -0.6597612E-03 Eh gradient norm : 0.0065798 Eh/α predicted -0.5424637E-03 ( -17.78%) displ. norm : 0.2355732 α lambda -0.4420076E-03 maximum displ.: 0.1112102 α in ANC's #15, #14, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -158.6421763 -0.158642E+03 0.351E-02 0.17 0.0 T 2 -158.6421420 0.342849E-04 0.418E-02 0.16 1.0 T 3 -158.6421326 0.948395E-05 0.452E-02 0.18 1.0 T 4 -158.6421814 -0.487972E-04 0.236E-02 0.17 1.0 T 5 -158.6421822 -0.826741E-06 0.115E-02 0.17 1.0 T 6 -158.6421867 -0.448449E-05 0.329E-03 0.17 3.0 T 7 -158.6421868 -0.886248E-07 0.133E-03 0.17 7.5 T 8 -158.6421868 -0.218962E-07 0.644E-04 0.17 15.5 T 9 -158.6421867 0.634935E-07 0.123E-03 0.17 8.1 T 10 -158.6421868 -0.948983E-07 0.181E-04 0.17 55.0 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.047 sec * total energy : -156.5153345 Eh change -0.3238231E-03 Eh gradient norm : 0.0049498 Eh/α predicted -0.2332764E-03 ( -27.96%) displ. norm : 0.3647428 α lambda -0.4070775E-03 maximum displ.: 0.1767727 α in ANC's #15, #14, #8, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -158.6424304 -0.158642E+03 0.521E-02 0.17 0.0 T 2 -158.6423993 0.310910E-04 0.676E-02 0.18 1.0 T 3 -158.6424352 -0.359073E-04 0.325E-02 0.16 1.0 T 4 -158.6423434 0.918349E-04 0.634E-02 0.19 1.0 T 5 -158.6424461 -0.102734E-03 0.154E-02 0.18 1.0 T 6 -158.6424523 -0.620362E-05 0.747E-03 0.17 1.3 T 7 -158.6424540 -0.171831E-05 0.159E-03 0.17 6.3 T 8 -158.6424540 -0.139270E-07 0.119E-03 0.17 8.4 T 9 -158.6424541 -0.347775E-07 0.742E-04 0.17 13.4 T 10 -158.6424541 -0.233962E-07 0.434E-04 0.17 22.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.046 sec * total energy : -156.5156210 Eh change -0.2864953E-03 Eh gradient norm : 0.0069123 Eh/α predicted -0.2306274E-03 ( -19.50%) displ. norm : 0.3273144 α lambda -0.2775053E-03 maximum displ.: 0.1552661 α in ANC's #15, #14, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -158.6435195 -0.158644E+03 0.425E-02 0.18 0.0 T 2 -158.6433177 0.201781E-03 0.665E-02 0.15 1.0 T 3 -158.6434825 -0.164776E-03 0.619E-02 0.19 1.0 T 4 -158.6435474 -0.649105E-04 0.208E-02 0.18 1.0 T 5 -158.6435316 0.158012E-04 0.269E-02 0.18 1.0 T 6 -158.6435606 -0.289728E-04 0.426E-03 0.17 2.3 T 7 -158.6435611 -0.563867E-06 0.984E-04 0.17 10.1 T 8 -158.6435611 0.385684E-07 0.118E-03 0.17 8.4 T 9 -158.6435611 -0.556572E-07 0.534E-04 0.17 18.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.047 sec * total energy : -156.5158229 Eh change -0.2019399E-03 Eh gradient norm : 0.0047479 Eh/α predicted -0.1536217E-03 ( -23.93%) displ. norm : 0.3306474 α lambda -0.2485168E-03 maximum displ.: 0.1453213 α in ANC's #15, #8, #14, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -158.6459315 -0.158646E+03 0.487E-02 0.17 0.0 T 2 -158.6458761 0.553737E-04 0.687E-02 0.18 1.0 T 3 -158.6459029 -0.267679E-04 0.420E-02 0.16 1.0 T 4 -158.6458862 0.166723E-04 0.506E-02 0.19 1.0 T 5 -158.6459287 -0.424614E-04 0.207E-02 0.18 1.0 T 6 -158.6459488 -0.200808E-04 0.333E-03 0.17 3.0 T 7 -158.6459490 -0.209217E-06 0.857E-04 0.17 11.6 T 8 -158.6459490 0.767832E-08 0.807E-04 0.17 12.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.047 sec * total energy : -156.5159980 Eh change -0.1751124E-03 Eh gradient norm : 0.0037875 Eh/α predicted -0.1378466E-03 ( -21.28%) displ. norm : 0.2725338 α lambda -0.1709428E-03 maximum displ.: 0.0971079 α in ANC's #8, #15, #7, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -158.6464106 -0.158646E+03 0.430E-02 0.18 0.0 T 2 -158.6463693 0.413088E-04 0.553E-02 0.17 1.0 T 3 -158.6464194 -0.500738E-04 0.239E-02 0.17 1.0 T 4 -158.6463170 0.102355E-03 0.539E-02 0.19 1.0 T 5 -158.6464166 -0.995803E-04 0.133E-02 0.18 1.0 T 6 -158.6464267 -0.100705E-04 0.404E-03 0.17 2.5 T 7 -158.6464276 -0.977836E-06 0.745E-04 0.17 13.4 T 8 -158.6464276 0.155018E-07 0.859E-04 0.17 11.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.046 sec * total energy : -156.5161185 Eh change -0.1205355E-03 Eh gradient norm : 0.0031287 Eh/α predicted -0.9182231E-04 ( -23.82%) displ. norm : 0.2262321 α lambda -0.1159317E-03 maximum displ.: 0.0840111 α in ANC's #8, #7, #13, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -158.6460424 -0.158646E+03 0.389E-02 0.17 0.0 T 2 -158.6459748 0.676167E-04 0.607E-02 0.18 1.0 T 3 -158.6460102 -0.353858E-04 0.409E-02 0.16 1.0 T 4 -158.6460377 -0.275611E-04 0.294E-02 0.18 1.0 T 5 -158.6460507 -0.129056E-04 0.754E-03 0.17 1.3 T 6 -158.6460513 -0.594787E-06 0.299E-03 0.17 3.3 T 7 -158.6460515 -0.213937E-06 0.738E-04 0.17 13.5 T 8 -158.6460515 -0.133556E-08 0.682E-04 0.17 14.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.047 sec * total energy : -156.5162047 Eh change -0.8617601E-04 Eh gradient norm : 0.0029776 Eh/α predicted -0.6093743E-04 ( -29.29%) displ. norm : 0.2463928 α lambda -0.1112718E-03 maximum displ.: 0.0960389 α in ANC's #8, #7, #13, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -158.6449174 -0.158645E+03 0.376E-02 0.17 0.0 T 2 -158.6448781 0.392979E-04 0.508E-02 0.18 1.0 T 3 -158.6448822 -0.412319E-05 0.405E-02 0.16 1.0 T 4 -158.6448978 -0.156069E-04 0.360E-02 0.18 1.0 T 5 -158.6449213 -0.234282E-04 0.433E-03 0.17 2.3 T 6 -158.6449216 -0.369890E-06 0.266E-03 0.17 3.7 T 7 -158.6449219 -0.277001E-06 0.768E-04 0.17 13.0 T 8 -158.6449219 -0.807808E-08 0.545E-04 0.17 18.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.047 sec * total energy : -156.5162899 Eh change -0.8520716E-04 Eh gradient norm : 0.0028968 Eh/α predicted -0.5901555E-04 ( -30.74%) displ. norm : 0.2848625 α lambda -0.1165341E-03 maximum displ.: 0.1125925 α in ANC's #8, #7, #13, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -158.6439862 -0.158644E+03 0.419E-02 0.17 0.0 T 2 -158.6439573 0.288629E-04 0.503E-02 0.18 1.0 T 3 -158.6439461 0.112752E-04 0.453E-02 0.16 1.0 T 4 -158.6439140 0.320838E-04 0.496E-02 0.19 1.0 T 5 -158.6439888 -0.747802E-04 0.677E-03 0.18 1.5 T 6 -158.6439907 -0.190007E-05 0.264E-03 0.17 3.8 T 7 -158.6439909 -0.250446E-06 0.947E-04 0.17 10.5 T 8 -158.6439909 0.179408E-07 0.848E-04 0.17 11.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.047 sec * total energy : -156.5163783 Eh change -0.8835900E-04 Eh gradient norm : 0.0029387 Eh/α predicted -0.6299790E-04 ( -28.70%) displ. norm : 0.2859288 α lambda -0.1010850E-03 maximum displ.: 0.1155905 α in ANC's #8, #7, #2, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -158.6437972 -0.158644E+03 0.429E-02 0.17 0.0 T 2 -158.6437835 0.136986E-04 0.458E-02 0.18 1.0 T 3 -158.6437958 -0.122825E-04 0.297E-02 0.17 1.0 T 4 -158.6437172 0.785336E-04 0.477E-02 0.19 1.0 T 5 -158.6438001 -0.828327E-04 0.991E-03 0.18 1.0 T 6 -158.6438040 -0.394371E-05 0.206E-03 0.17 4.8 T 7 -158.6438040 -0.270478E-07 0.859E-04 0.17 11.6 T 8 -158.6438040 0.157351E-07 0.917E-04 0.17 10.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.047 sec * total energy : -156.5164520 Eh change -0.7367518E-04 Eh gradient norm : 0.0029460 Eh/α predicted -0.5467698E-04 ( -25.79%) displ. norm : 0.2205510 α lambda -0.6681144E-04 maximum displ.: 0.0897026 α in ANC's #8, #2, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -158.6446874 -0.158645E+03 0.338E-02 0.17 0.0 T 2 -158.6446725 0.148888E-04 0.340E-02 0.17 1.0 T 3 -158.6446609 0.115376E-04 0.320E-02 0.18 1.0 T 4 -158.6446700 -0.910637E-05 0.344E-02 0.17 1.0 T 5 -158.6446844 -0.143250E-04 0.148E-02 0.18 1.0 T 6 -158.6446922 -0.779470E-05 0.294E-03 0.17 3.4 T 7 -158.6446923 -0.146759E-06 0.654E-04 0.17 15.2 T 8 -158.6446923 -0.366865E-08 0.377E-04 0.17 26.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.047 sec * total energy : -156.5165006 Eh change -0.4866203E-04 Eh gradient norm : 0.0021381 Eh/α predicted -0.3503135E-04 ( -28.01%) displ. norm : 0.1719458 α lambda -0.4248985E-04 maximum displ.: 0.0737634 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -158.6456283 -0.158646E+03 0.245E-02 0.18 0.0 T 2 -158.6456123 0.159577E-04 0.240E-02 0.17 1.0 T 3 -158.6455821 0.302393E-04 0.386E-02 0.19 1.0 T 4 -158.6456304 -0.483677E-04 0.130E-02 0.17 1.0 T 5 -158.6456295 0.969811E-06 0.756E-03 0.18 1.3 T 6 -158.6456310 -0.153942E-05 0.146E-03 0.17 6.8 T 7 -158.6456310 -0.905985E-08 0.497E-04 0.17 20.0 T 8 -158.6456310 0.189397E-08 0.421E-04 0.17 23.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.047 sec * total energy : -156.5165325 Eh change -0.3184661E-04 Eh gradient norm : 0.0013084 Eh/α predicted -0.2187405E-04 ( -31.31%) displ. norm : 0.2161194 α lambda -0.3290754E-04 maximum displ.: 0.1062762 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -158.6466522 -0.158647E+03 0.278E-02 0.18 0.0 T 2 -158.6466405 0.117083E-04 0.223E-02 0.17 1.0 T 3 -158.6465761 0.644076E-04 0.452E-02 0.19 1.0 T 4 -158.6466527 -0.766198E-04 0.143E-02 0.18 1.0 T 5 -158.6466539 -0.113326E-05 0.638E-03 0.18 1.6 T 6 -158.6466549 -0.103103E-05 0.146E-03 0.17 6.8 T 7 -158.6466549 -0.276056E-07 0.609E-04 0.18 16.3 T 8 -158.6466549 -0.500867E-08 0.396E-04 0.17 25.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.046 sec * total energy : -156.5165672 Eh change -0.3476040E-04 Eh gradient norm : 0.0019901 Eh/α predicted -0.1679937E-04 ( -51.67%) displ. norm : 0.1529589 α lambda -0.2501587E-04 maximum displ.: 0.0845900 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -158.6462936 -0.158646E+03 0.177E-02 0.17 0.0 T 2 -158.6462878 0.575225E-05 0.202E-02 0.18 1.0 T 3 -158.6462849 0.297440E-05 0.204E-02 0.17 1.0 T 4 -158.6462832 0.162818E-05 0.186E-02 0.18 1.0 T 5 -158.6462941 -0.109009E-04 0.397E-03 0.18 2.5 T 6 -158.6462946 -0.496804E-06 0.945E-04 0.17 10.5 T 7 -158.6462947 -0.326900E-07 0.294E-04 0.18 33.8 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -156.5165981 Eh change -0.3088473E-04 Eh gradient norm : 0.0018791 Eh/α predicted -0.1264050E-04 ( -59.07%) displ. norm : 0.1762610 α lambda -0.3033457E-04 maximum displ.: 0.1057115 α in ANC's #1, #2, #24, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -158.6466216 -0.158647E+03 0.191E-02 0.17 0.0 T 2 -158.6465950 0.265791E-04 0.312E-02 0.18 1.0 T 3 -158.6466174 -0.223848E-04 0.196E-02 0.17 1.0 T 4 -158.6466220 -0.465306E-05 0.126E-02 0.17 1.0 T 5 -158.6466239 -0.181479E-05 0.485E-03 0.17 2.1 T 6 -158.6466244 -0.563688E-06 0.129E-03 0.17 7.7 T 7 -158.6466244 -0.168858E-07 0.362E-04 0.17 27.5 T 8 -158.6466244 -0.116958E-08 0.315E-04 0.17 31.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.046 sec * total energy : -156.5166312 Eh change -0.3307570E-04 Eh gradient norm : 0.0015169 Eh/α predicted -0.1537849E-04 ( -53.51%) displ. norm : 0.1774272 α lambda -0.2384099E-04 maximum displ.: 0.1091049 α in ANC's #1, #2, #7, ... * RMSD in coord.: 0.3700328 α energy gain -0.2093243E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0020071068149681E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010128 0.010216 0.010277 0.010281 0.010457 0.010494 0.010626 0.010803 0.010935 0.011120 0.011197 Highest eigenvalues 2.178675 2.182507 2.231986 2.233183 2.233260 2.284518 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -158.6446956 -0.158645E+03 0.176E-02 0.17 0.0 T 2 -158.6446189 0.766442E-04 0.481E-02 0.19 1.0 T 3 -158.6447000 -0.810715E-04 0.943E-03 0.18 1.1 T 4 -158.6446807 0.192477E-04 0.195E-02 0.17 1.0 T 5 -158.6447010 -0.202104E-04 0.296E-03 0.17 3.4 T 6 -158.6447013 -0.321230E-06 0.155E-03 0.17 6.4 T 7 -158.6447014 -0.976974E-07 0.383E-04 0.17 26.0 T 8 -158.6447014 0.962899E-09 0.328E-04 0.17 30.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.047 sec * total energy : -156.5166541 Eh change -0.2289108E-04 Eh gradient norm : 0.0012820 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0409791 α lambda -0.1353350E-04 maximum displ.: 0.0239645 α in ANC's #1, #8, #24, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -158.6458623 -0.158646E+03 0.156E-02 0.17 0.0 T 2 -158.6458575 0.478560E-05 0.256E-02 0.17 1.0 T 3 -158.6458609 -0.333038E-05 0.111E-02 0.18 1.0 T 4 -158.6458616 -0.737995E-06 0.961E-03 0.17 1.0 T 5 -158.6458636 -0.198622E-05 0.414E-03 0.17 2.4 T 6 -158.6458637 -0.129121E-06 0.142E-03 0.17 7.0 T 7 -158.6458638 -0.545552E-07 0.597E-04 0.17 16.7 T 8 -158.6458638 -0.108692E-07 0.259E-04 0.17 38.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.046 sec * total energy : -156.5166647 Eh change -0.1066477E-04 Eh gradient norm : 0.0013003 Eh/α predicted -0.6796414E-05 ( -36.27%) displ. norm : 0.1338147 α lambda -0.3801309E-04 maximum displ.: 0.0742195 α in ANC's #1, #8, #11, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -158.6487961 -0.158649E+03 0.280E-02 0.17 0.0 T 2 -158.6487856 0.104792E-04 0.246E-02 0.18 1.0 T 3 -158.6487898 -0.420255E-05 0.223E-02 0.17 1.0 T 4 -158.6487922 -0.237164E-05 0.132E-02 0.17 1.0 T 5 -158.6487985 -0.623718E-05 0.105E-02 0.18 1.0 T 6 -158.6488013 -0.287023E-05 0.214E-03 0.17 4.7 T 7 -158.6488015 -0.165879E-06 0.638E-04 0.17 15.6 T 8 -158.6488015 0.358197E-07 0.101E-03 0.17 9.8 T 9 -158.6488015 -0.394482E-07 0.240E-04 0.17 41.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.047 sec * total energy : -156.5166460 Eh change 0.1879351E-04 Eh gradient norm : 0.0046982 Eh/α predicted -0.1915803E-04 (-201.94%) displ. norm : 0.0210930 α lambda -0.5676008E-04 maximum displ.: 0.0079901 α in ANC's #45, #43, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -158.6474558 -0.158647E+03 0.120E-02 0.17 0.0 T 2 -158.6474555 0.363391E-06 0.140E-02 0.17 1.0 T 3 -158.6474562 -0.770194E-06 0.543E-03 0.17 1.8 T 4 -158.6474562 0.693553E-07 0.351E-03 0.17 2.8 T 5 -158.6474562 -0.572081E-07 0.189E-03 0.17 5.3 T 6 -158.6474563 -0.528403E-07 0.122E-03 0.17 8.1 T 7 -158.6474563 -0.509642E-07 0.223E-04 0.17 44.6 T 8 -158.6474563 0.111930E-08 0.188E-04 0.17 52.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.047 sec * total energy : -156.5166865 Eh change -0.4051704E-04 Eh gradient norm : 0.0021804 Eh/α predicted -0.2839406E-04 ( -29.92%) displ. norm : 0.0421592 α lambda -0.2679567E-04 maximum displ.: 0.0266397 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -158.6459517 -0.158646E+03 0.868E-03 0.17 0.0 T 2 -158.6459489 0.283612E-05 0.881E-03 0.18 1.1 T 3 -158.6459432 0.565940E-05 0.159E-02 0.17 1.0 T 4 -158.6459521 -0.890172E-05 0.388E-03 0.17 2.6 T 5 -158.6459519 0.182800E-06 0.247E-03 0.17 4.0 T 6 -158.6459522 -0.242245E-06 0.773E-04 0.17 12.9 T 7 -158.6459522 -0.292891E-07 0.156E-04 0.17 63.7 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.048 sec * total energy : -156.5167032 Eh change -0.1676169E-04 Eh gradient norm : 0.0006436 Eh/α predicted -0.1342326E-04 ( -19.92%) displ. norm : 0.0753969 α lambda -0.9174571E-05 maximum displ.: 0.0495842 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -158.6452676 -0.158645E+03 0.874E-03 0.17 0.0 T 2 -158.6452627 0.492903E-05 0.104E-02 0.18 1.0 T 3 -158.6452605 0.220984E-05 0.165E-02 0.17 1.0 T 4 -158.6452682 -0.773735E-05 0.375E-03 0.17 2.7 T 5 -158.6452681 0.101120E-06 0.262E-03 0.17 3.8 T 6 -158.6452684 -0.246415E-06 0.509E-04 0.17 19.6 T 7 -158.6452684 -0.298652E-08 0.225E-04 0.17 44.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.047 sec * total energy : -156.5167142 Eh change -0.1099665E-04 Eh gradient norm : 0.0010300 Eh/α predicted -0.4599589E-05 ( -58.17%) displ. norm : 0.1107749 α lambda -0.1266621E-04 maximum displ.: 0.0700833 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -158.6452185 -0.158645E+03 0.105E-02 0.17 0.0 T 2 -158.6452105 0.796217E-05 0.130E-02 0.18 1.0 T 3 -158.6452120 -0.143972E-05 0.176E-02 0.17 1.0 T 4 -158.6452173 -0.531350E-05 0.652E-03 0.17 1.5 T 5 -158.6452193 -0.201013E-05 0.280E-03 0.17 3.6 T 6 -158.6452196 -0.267726E-06 0.755E-04 0.17 13.2 T 7 -158.6452196 -0.722733E-08 0.366E-04 0.17 27.2 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -156.5167306 Eh change -0.1638402E-04 Eh gradient norm : 0.0008735 Eh/α predicted -0.6370565E-05 ( -61.12%) displ. norm : 0.1668515 α lambda -0.1621192E-04 maximum displ.: 0.1055213 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -158.6456122 -0.158646E+03 0.149E-02 0.17 0.0 T 2 -158.6456019 0.103336E-04 0.162E-02 0.18 1.0 T 3 -158.6455912 0.106880E-04 0.276E-02 0.16 1.0 T 4 -158.6456124 -0.212040E-04 0.777E-03 0.17 1.3 T 5 -158.6456134 -0.101505E-05 0.387E-03 0.17 2.6 T 6 -158.6456140 -0.590331E-06 0.103E-03 0.17 9.6 T 7 -158.6456140 -0.212820E-07 0.524E-04 0.17 19.0 T 8 -158.6456140 0.579590E-08 0.500E-04 0.17 19.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.047 sec * total energy : -156.5167506 Eh change -0.1997981E-04 Eh gradient norm : 0.0005689 Eh/α predicted -0.8208832E-05 ( -58.91%) displ. norm : 0.1706297 α lambda -0.1346509E-04 maximum displ.: 0.1095463 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -158.6457640 -0.158646E+03 0.146E-02 0.17 0.0 T 2 -158.6457546 0.940199E-05 0.160E-02 0.18 1.0 T 3 -158.6457467 0.791220E-05 0.257E-02 0.16 1.0 T 4 -158.6457640 -0.172902E-04 0.835E-03 0.17 1.2 T 5 -158.6457645 -0.509525E-06 0.549E-03 0.17 1.8 T 6 -158.6457656 -0.113914E-05 0.149E-03 0.17 6.7 T 7 -158.6457657 -0.947701E-07 0.479E-04 0.17 20.8 T 8 -158.6457657 0.991434E-09 0.422E-04 0.17 23.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.047 sec * total energy : -156.5167672 Eh change -0.1664888E-04 Eh gradient norm : 0.0005837 Eh/α predicted -0.6820562E-05 ( -59.03%) displ. norm : 0.1513934 α lambda -0.1109230E-04 maximum displ.: 0.0986356 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -158.6459995 -0.158646E+03 0.136E-02 0.17 0.0 T 2 -158.6459937 0.581315E-05 0.135E-02 0.17 1.0 T 3 -158.6459780 0.156737E-04 0.263E-02 0.16 1.0 T 4 -158.6459992 -0.211916E-04 0.792E-03 0.17 1.3 T 5 -158.6460000 -0.824183E-06 0.321E-03 0.17 3.1 T 6 -158.6460004 -0.400784E-06 0.111E-03 0.17 9.0 T 7 -158.6460005 -0.552398E-07 0.288E-04 0.17 34.6 T 8 -158.6460005 0.411978E-08 0.349E-04 0.17 28.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.046 sec * total energy : -156.5167811 Eh change -0.1381928E-04 Eh gradient norm : 0.0004447 Eh/α predicted -0.5605248E-05 ( -59.44%) displ. norm : 0.1420824 α lambda -0.1018106E-04 maximum displ.: 0.0932427 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -158.6460562 -0.158646E+03 0.150E-02 0.17 0.0 T 2 -158.6460530 0.315029E-05 0.176E-02 0.17 1.0 T 3 -158.6460527 0.304968E-06 0.143E-02 0.17 1.0 T 4 -158.6460529 -0.232658E-06 0.147E-02 0.17 1.0 T 5 -158.6460566 -0.367586E-05 0.420E-03 0.17 2.4 T 6 -158.6460572 -0.562167E-06 0.137E-03 0.17 7.3 T 7 -158.6460573 -0.741788E-07 0.291E-04 0.17 34.2 T 8 -158.6460573 0.465576E-09 0.328E-04 0.17 30.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.047 sec * total energy : -156.5167936 Eh change -0.1249745E-04 Eh gradient norm : 0.0004084 Eh/α predicted -0.5140580E-05 ( -58.87%) displ. norm : 0.1259250 α lambda -0.8352604E-05 maximum displ.: 0.0832100 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -158.6460434 -0.158646E+03 0.123E-02 0.17 0.0 T 2 -158.6460300 0.134162E-04 0.201E-02 0.18 1.0 T 3 -158.6460418 -0.117897E-04 0.133E-02 0.17 1.0 T 4 -158.6460410 0.784747E-06 0.991E-03 0.17 1.0 T 5 -158.6460440 -0.294660E-05 0.412E-03 0.17 2.4 T 6 -158.6460447 -0.771521E-06 0.127E-03 0.17 7.8 T 7 -158.6460448 -0.755440E-07 0.302E-04 0.17 33.0 T 8 -158.6460448 0.799756E-08 0.466E-04 0.17 21.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.047 sec * total energy : -156.5168039 Eh change -0.1038473E-04 Eh gradient norm : 0.0003261 Eh/α predicted -0.4206329E-05 ( -59.50%) displ. norm : 0.1156448 α lambda -0.7288389E-05 maximum displ.: 0.0763056 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -158.6460895 -0.158646E+03 0.109E-02 0.17 0.0 T 2 -158.6460824 0.710464E-05 0.168E-02 0.17 1.0 T 3 -158.6460876 -0.519360E-05 0.118E-02 0.17 1.0 T 4 -158.6460878 -0.180909E-06 0.865E-03 0.17 1.1 T 5 -158.6460901 -0.236296E-05 0.308E-03 0.17 3.2 T 6 -158.6460905 -0.359400E-06 0.128E-03 0.17 7.8 T 7 -158.6460905 -0.661577E-07 0.258E-04 0.17 38.6 T 8 -158.6460905 0.754434E-08 0.461E-04 0.17 21.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.046 sec * total energy : -156.5168132 Eh change -0.9241027E-05 Eh gradient norm : 0.0003841 Eh/α predicted -0.3666660E-05 ( -60.32%) displ. norm : 0.1254408 α lambda -0.7779043E-05 maximum displ.: 0.0814707 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -158.6460360 -0.158646E+03 0.115E-02 0.17 0.0 T 2 -158.6460102 0.258202E-04 0.291E-02 0.18 1.0 T 3 -158.6460375 -0.272631E-04 0.742E-03 0.17 1.3 T 4 -158.6460339 0.358418E-05 0.941E-03 0.17 1.1 T 5 -158.6460374 -0.348191E-05 0.395E-03 0.17 2.5 T 6 -158.6460381 -0.674762E-06 0.132E-03 0.17 7.5 T 7 -158.6460381 -0.845886E-07 0.239E-04 0.17 41.7 T 8 -158.6460381 0.293707E-08 0.341E-04 0.17 29.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.046 sec * total energy : -156.5168229 Eh change -0.9674047E-05 Eh gradient norm : 0.0004028 Eh/α predicted -0.3917555E-05 ( -59.50%) displ. norm : 0.1461118 α lambda -0.8363372E-05 maximum displ.: 0.0940232 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -158.6458831 -0.158646E+03 0.117E-02 0.17 0.0 T 2 -158.6458673 0.157614E-04 0.245E-02 0.18 1.0 T 3 -158.6458830 -0.156915E-04 0.945E-03 0.17 1.1 T 4 -158.6458796 0.339128E-05 0.856E-03 0.17 1.2 T 5 -158.6458846 -0.497216E-05 0.328E-03 0.17 3.0 T 6 -158.6458849 -0.233814E-06 0.140E-03 0.17 7.1 T 7 -158.6458849 -0.725873E-07 0.265E-04 0.17 37.5 T 8 -158.6458849 0.693876E-08 0.465E-04 0.17 21.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.046 sec * total energy : -156.5168332 Eh change -0.1033808E-04 Eh gradient norm : 0.0003394 Eh/α predicted -0.4224087E-05 ( -59.14%) displ. norm : 0.1614872 α lambda -0.8302291E-05 maximum displ.: 0.1036918 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -158.6458419 -0.158646E+03 0.120E-02 0.17 0.0 T 2 -158.6458158 0.261074E-04 0.299E-02 0.18 1.0 T 3 -158.6458431 -0.272725E-04 0.815E-03 0.17 1.2 T 4 -158.6458401 0.302187E-05 0.807E-03 0.17 1.2 T 5 -158.6458437 -0.365741E-05 0.275E-03 0.17 3.6 T 6 -158.6458439 -0.201989E-06 0.129E-03 0.17 7.7 T 7 -158.6458440 -0.640123E-07 0.242E-04 0.17 41.0 T 8 -158.6458440 0.397714E-08 0.367E-04 0.17 27.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.047 sec * total energy : -156.5168439 Eh change -0.1070809E-04 Eh gradient norm : 0.0003305 Eh/α predicted -0.4201761E-05 ( -60.76%) displ. norm : 0.2063223 α lambda -0.9989000E-05 maximum displ.: 0.1323106 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -158.6456270 -0.158646E+03 0.143E-02 0.17 0.0 T 2 -158.6456059 0.210302E-04 0.282E-02 0.18 1.0 T 3 -158.6456254 -0.194554E-04 0.132E-02 0.17 1.0 T 4 -158.6456270 -0.157335E-05 0.879E-03 0.17 1.1 T 5 -158.6456286 -0.167224E-05 0.199E-03 0.17 5.0 T 6 -158.6456287 -0.481196E-07 0.165E-03 0.17 6.0 T 7 -158.6456288 -0.995285E-07 0.286E-04 0.17 34.8 T 8 -158.6456288 0.520458E-08 0.395E-04 0.17 25.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.047 sec * total energy : -156.5168569 Eh change -0.1297991E-04 Eh gradient norm : 0.0003414 Eh/α predicted -0.5089969E-05 ( -60.79%) displ. norm : 0.2807148 α lambda -0.1259600E-04 maximum displ.: 0.1810315 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -158.6454735 -0.158645E+03 0.186E-02 0.17 0.0 T 2 -158.6454489 0.246101E-04 0.312E-02 0.18 1.0 T 3 -158.6454659 -0.170698E-04 0.209E-02 0.16 1.0 T 4 -158.6454745 -0.851324E-05 0.126E-02 0.17 1.0 T 5 -158.6454755 -0.108994E-05 0.252E-03 0.17 4.0 T 6 -158.6454757 -0.157004E-06 0.135E-03 0.17 7.3 T 7 -158.6454758 -0.537956E-07 0.540E-04 0.17 18.4 T 8 -158.6454758 -0.346580E-08 0.316E-04 0.17 31.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.046 sec * total energy : -156.5168721 Eh change -0.1518913E-04 Eh gradient norm : 0.0003977 Eh/α predicted -0.6522357E-05 ( -57.06%) displ. norm : 0.2124527 α lambda -0.8113229E-05 maximum displ.: 0.1397237 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -158.6454986 -0.158645E+03 0.136E-02 0.17 0.0 T 2 -158.6454969 0.165994E-05 0.137E-02 0.17 1.0 T 3 -158.6454925 0.445845E-05 0.159E-02 0.16 1.0 T 4 -158.6454934 -0.886299E-06 0.170E-02 0.17 1.0 T 5 -158.6454989 -0.548742E-05 0.314E-03 0.17 3.2 T 6 -158.6454993 -0.417820E-06 0.667E-04 0.17 14.9 T 7 -158.6454993 -0.696701E-08 0.368E-04 0.17 27.0 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.047 sec * total energy : -156.5168819 Eh change -0.9811861E-05 Eh gradient norm : 0.0003540 Eh/α predicted -0.4139963E-05 ( -57.81%) displ. norm : 0.1590284 α lambda -0.6328127E-05 maximum displ.: 0.1063822 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -158.6456910 -0.158646E+03 0.990E-03 0.17 0.0 T 2 -158.6456908 0.211068E-06 0.934E-03 0.17 1.1 T 3 -158.6456908 0.285544E-07 0.783E-03 0.17 1.3 T 4 -158.6456870 0.373007E-05 0.121E-02 0.16 1.0 T 5 -158.6456910 -0.395182E-05 0.310E-03 0.17 3.2 T 6 -158.6456914 -0.366949E-06 0.579E-04 0.17 17.2 T 7 -158.6456914 -0.189559E-08 0.238E-04 0.17 41.9 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.047 sec * total energy : -156.5168899 Eh change -0.7973284E-05 Eh gradient norm : 0.0002777 Eh/α predicted -0.3202169E-05 ( -59.84%) displ. norm : 0.1588255 α lambda -0.6304210E-05 maximum displ.: 0.1068274 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -158.6458444 -0.158646E+03 0.110E-02 0.17 0.0 T 2 -158.6458420 0.244219E-05 0.155E-02 0.16 1.0 T 3 -158.6458425 -0.505929E-06 0.108E-02 0.17 1.0 T 4 -158.6458410 0.151600E-05 0.121E-02 0.16 1.0 T 5 -158.6458447 -0.373365E-05 0.273E-03 0.17 3.7 T 6 -158.6458450 -0.294881E-06 0.580E-04 0.17 17.2 T 7 -158.6458450 -0.326338E-08 0.258E-04 0.17 38.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.045 sec * total energy : -156.5168974 Eh change -0.7583925E-05 Eh gradient norm : 0.0002505 Eh/α predicted -0.3189166E-05 ( -57.95%) displ. norm : 0.1339785 α lambda -0.4639236E-05 maximum displ.: 0.0904880 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -158.6458900 -0.158646E+03 0.967E-03 0.17 0.0 T 2 -158.6458892 0.824764E-06 0.122E-02 0.17 1.0 T 3 -158.6458888 0.426153E-06 0.873E-03 0.17 1.1 T 4 -158.6458853 0.353641E-05 0.128E-02 0.16 1.0 T 5 -158.6458902 -0.499078E-05 0.158E-03 0.17 6.3 T 6 -158.6458903 -0.718116E-07 0.652E-04 0.17 15.3 T 7 -158.6458903 -0.947026E-08 0.249E-04 0.17 39.9 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.047 sec * total energy : -156.5169031 Eh change -0.5672985E-05 Eh gradient norm : 0.0002418 Eh/α predicted -0.2340454E-05 ( -58.74%) displ. norm : 0.1086538 α lambda -0.3712397E-05 maximum displ.: 0.0732722 α in ANC's #1, #2, #4, ... * RMSD in coord.: 0.2652016 α energy gain -0.2719242E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0034911088808244E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010145 0.010268 0.010290 0.010326 0.010494 0.010548 0.010665 0.010813 0.010996 0.011151 0.011310 Highest eigenvalues 2.177132 2.182627 2.231855 2.233423 2.233517 2.293676 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -158.6459481 -0.158646E+03 0.863E-03 0.17 0.0 T 2 -158.6459476 0.561537E-06 0.102E-02 0.17 1.0 T 3 -158.6459474 0.202181E-06 0.733E-03 0.17 1.4 T 4 -158.6459426 0.474986E-05 0.129E-02 0.16 1.0 T 5 -158.6459484 -0.574526E-05 0.934E-04 0.17 10.6 T 6 -158.6459484 0.114320E-07 0.912E-04 0.17 10.9 T 7 -158.6459484 -0.317024E-07 0.173E-04 0.17 57.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.046 sec * total energy : -156.5169081 Eh change -0.4951760E-05 Eh gradient norm : 0.0002416 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0157936 α lambda -0.8471741E-07 maximum displ.: 0.0074603 α in ANC's #1, #16, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 43 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0212093 Eh -13.3090 kcal/mol total RMSD : 0.5355336 a0 0.2834 Å total power (kW/mol): -1.2950005 (step) -8.6191 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.461 sec optimizer setup ... 0 min, 0.001 sec ( 0.014%) model hessian ... 0 min, 0.238 sec ( 3.682%) ANC generation ... 0 min, 0.023 sec ( 0.356%) coordinate transformation ... 0 min, 0.003 sec ( 0.050%) single point calculation ... 0 min, 6.138 sec ( 95.004%) optimization log ... 0 min, 0.019 sec ( 0.291%) hessian update ... 0 min, 0.003 sec ( 0.040%) rational function ... 0 min, 0.012 sec ( 0.182%) ================ final structure: ================ 101 xtb: 6.5.1 (b24c23e) N -2.75910049812205 0.40644769128171 4.98885069745637 Mo -3.68517693577563 2.06885653416263 5.39989380028413 N -5.17612884656750 1.73096754699850 6.60837991136721 C -4.89803528505010 1.61413462411320 8.02364730700713 C -3.47647235635838 1.07680274013250 8.17846105321625 N -2.59328284356284 1.77736412450220 7.24540881683603 C -1.41636803339029 0.97456763859129 6.92118394615751 C -1.80801226411557 -0.12744333974618 5.94164410312341 C -2.20794512514978 3.08320124219703 7.76485354587258 C -1.85264743181747 4.00196017130804 6.59980038258361 N -2.87615005527035 3.90093360073546 5.56912399440364 H -0.89870089693547 -0.50204099139023 5.44512922527677 H -2.24892882169429 -0.99067359714118 6.47608227655487 H -0.68978017384516 1.62814753098600 6.42766862413486 H -0.95394378685624 0.55490927799556 7.82768817394056 H -1.78868924943797 5.03078554152992 6.98857333464132 H -0.85372745968985 3.75939435816386 6.19102123407877 H -3.07199652446650 3.51722697839473 8.27705366015539 H -1.37542450960597 3.00528030530755 8.48093013337335 H -5.59863162394445 0.91473697300934 8.50759652864388 H -5.00705421171346 2.58569362181464 8.54070043215125 H -3.49025246000643 0.01850094185955 7.90409375128973 H -3.11896758936992 1.17088635940934 9.21457025142394 C -3.02990640579732 -0.54099167182161 3.93190243470235 C -1.98411603373621 -0.51466760402019 2.79724749725249 C -2.30728855652637 0.58618077707605 1.79407151396790 O -3.44535761231526 0.14350674410198 1.06233929358279 C -4.11174366632365 0.94680330430079 0.23120329700874 C -5.31354965422377 0.45565622586302 -0.26059524344473 C -6.04284944831358 1.19222853828455 -1.18694151121473 N -5.67539779717792 2.35644071421328 -1.66342282602151 C -4.51424916666130 2.86649838731394 -1.21437322109381 C -4.08015998671724 4.10773448439809 -1.72750954188684 C -2.87237139699309 4.61330921028302 -1.32983986036122 C -2.10941607370718 3.87093849126777 -0.41668392745988 N -2.48577990839376 2.72927827922929 0.09526562122003 C -3.67277953188499 2.20845327896684 -0.27115920278016 C -3.02791871400769 5.20466414904346 4.95230125859459 C -4.07045752214823 5.25048430557877 3.84386539629322 C -3.48952478472762 4.80908515400143 2.50254838934807 O -4.51983214261266 4.40959800412324 1.61783422047723 C -5.34075385567824 5.31598204960168 1.06002925745770 C -5.07659023808214 6.65194542021643 0.83177466779323 C -6.02562416996648 7.41915576503154 0.14650485306000 N -7.17337665535182 6.97607815900834 -0.29642725529324 C -7.48228717667230 5.68462885018038 -0.05490553808986 C -8.72178522511270 5.15963529782931 -0.47692307048573 C -9.02263732193067 3.85419165964736 -0.18157860345773 C -8.09423432349064 3.08962212700840 0.53821737099490 N -6.93178487517207 3.53896868734192 0.93595682433958 C -6.60692396884183 4.80970610542839 0.63640700463149 C -6.58018233135655 1.78150888290725 6.29191357686445 C -7.11457099504189 3.22634533188514 6.28687674770263 C -8.58645896356792 3.31598867991628 5.88685129323271 O -8.79890482230986 2.50518819821275 4.73958256013487 C -9.92244722849063 2.62081011540625 4.02629112790162 C -10.90508057734522 3.57983512203337 4.17826432738220 C -11.99078503817378 3.59549110623116 3.29238224572467 N -12.17297308355331 2.75096425795164 2.31491147201876 C -11.25805538474415 1.77008038243243 2.16186134591629 C -11.42997453579638 0.80904435187901 1.14247444968772 C -10.51153267866410 -0.19856995433100 1.01771005807623 C -9.43431014616221 -0.24365881213304 1.91977678405767 N -9.23734113824275 0.63533254091427 2.86477369782473 C -10.11608301106667 1.64396545457807 2.99565796584281 H -3.07684944618714 -1.55999714734711 4.34896013476813 H -4.00398058657483 -0.30387812187059 3.49616725106370 H -0.98772251624498 -0.33685698874253 3.20423318992201 H -1.98432476480634 -1.47105863665200 2.27285031507631 H -1.47357246284579 0.76604892651148 1.10678611852518 H -2.54774353778820 1.51647859865691 2.32403531377315 H -5.66462477958853 -0.50148939073288 0.08876490398129 H -6.97883141259543 0.80808364233801 -1.57371165939259 H -4.71853659834589 4.62094493240403 -2.43169162283859 H -2.50573482451864 5.55641598559775 -1.70528163021731 H -1.14152948098541 4.22706275410350 -0.08629813398818 H -2.06070715459797 5.54965403747181 4.54031614525765 H -3.32550387610956 5.93414760071763 5.72862705585066 H -4.48450895941949 6.25702564313402 3.75419832961624 H -4.87339573073907 4.55546808766304 4.10735917633981 H -2.89341983748513 3.90201254563716 2.64699900696035 H -2.86051368640287 5.58724166290529 2.05617380794622 H -4.15406651015338 7.11052468372244 1.14891139691307 H -5.82400717740765 8.46347421060476 -0.05577054142229 H -9.40155021512243 5.80050102338063 -1.01697923788862 H -9.95942573565013 3.41313134437257 -0.48449413015471 H -8.30612191523274 2.06539610000259 0.81008562568423 H -7.16953401957174 1.18041522921338 7.00124511286033 H -6.72306580560932 1.37099413792841 5.28780347711490 H -6.50409838489377 3.78867202200937 5.57437864867407 H -7.00238550020391 3.67751089377296 7.27457063422308 H -8.84224779739231 4.36097526373118 5.67553506246333 H -9.23021483718626 2.94867866645269 6.69740750578512 H -10.85760543936017 4.32670070907760 4.95347510530416 H -12.75291516572748 4.35727365190727 3.39766956178751 H -12.28929887371991 0.89338712843859 0.49457081667753 H -10.60714185611388 -0.95446079133475 0.25388387680402 H -8.70200294340504 -1.03887907836116 1.86622637004444 N -4.61385469428560 2.11497937679849 3.90462811879463 N -5.24326458364278 1.85153782886760 2.90123854566937 H -5.63606476071447 2.57400704218410 2.30222241247109 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9468 N1-C8=1.4482 N1-C24=1.4450 Mo2-N1=1.9468 Mo2-N3=1.9487 Mo2-N6=2.1641 Mo2-N11=2.0099 Mo2-N99=1.7608 N3-Mo2=1.9487 N3-C4=1.4471 N3-C52=1.4402 C4-N3=1.4471 C4-C5=1.5276 C4-H20=1.1019 C4-H21=1.1060 C5-C4=1.5276 C5-N6=1.4634 C5-H22=1.0934 C5-H23=1.1001 N6-Mo2=2.1641 N6-C5=1.4634 N6-C7=1.4611 N6-C9=1.4572 C7-N6=1.4611 C7-C8=1.5256 C7-H14=1.0948 C7-H15=1.1008 C8-N1=1.4482 C8-C7=1.5256 C8-H12=1.1017 C8-H13=1.1069 C9-N6=1.4572 C9-C10=1.5257 C9-H18=1.0942 C9-H19=1.1009 C10-C9=1.5257 C10-N11=1.4560 C10-H16=1.1017 C10-H17=1.1062 N11-Mo2=2.0099 N11-C10=1.4560 N11-C38=1.4502 H12-C8=1.1017 H13-C8=1.1069 H14-C7=1.0948 H15-C7=1.1008 H16-C10=1.1017 H17-C10=1.1062 H18-C9=1.0942 H19-C9=1.1009 H20-C4=1.1019 H21-C4=1.1060 H22-C5=1.0934 H23-C5=1.1001 C24-N1=1.4450 C24-C25=1.5433 C24-H66=1.1020 C24-H67=1.0931 C25-C24=1.5433 C25-C26=1.5240 C25-H68=1.0909 C25-H69=1.0907 C26-C25=1.5240 C26-O27=1.4236 C26-H70=1.0954 C26-H71=1.0973 O27-C26=1.4236 O27-C28=1.3342 C28-O27=1.3342 C28-C29=1.3883 C28-C37=1.4272 C29-C28=1.3883 C29-C30=1.3902 C29-H72=1.0777 C30-C29=1.3902 C30-N31=1.3105 C30-H73=1.0832 N31-C30=1.3105 N31-C32=1.3454 C32-N31=1.3454 C32-C33=1.4115 C32-C37=1.4250 C33-C32=1.4115 C33-C34=1.3684 C33-H74=1.0802 C34-C33=1.3684 C34-C35=1.4025 C34-H75=1.0793 C35-C34=1.4025 C35-N36=1.3066 C35-H76=1.0830 N36-C35=1.3066 N36-C37=1.3470 C37-C28=1.4272 C37-C32=1.4250 C37-N36=1.3470 C38-N11=1.4502 C38-C39=1.5224 C38-H77=1.1065 C38-H78=1.1061 C39-C38=1.5224 C39-C40=1.5269 C39-H79=1.0921 C39-H80=1.0942 C40-C39=1.5269 C40-O41=1.4156 C40-H81=1.0950 C40-H82=1.0956 O41-C40=1.4156 O41-C42=1.3441 C42-O41=1.3441 C42-C43=1.3808 C42-C51=1.4279 C43-C42=1.3808 C43-C44=1.3996 C43-H83=1.0779 C44-C43=1.3996 C44-N45=1.3076 C44-H84=1.0827 N45-C44=1.3076 N45-C46=1.3497 C46-N45=1.3497 C46-C47=1.4107 C46-C51=1.4176 C47-C46=1.4107 C47-C48=1.3718 C47-H85=1.0791 C48-C47=1.3718 C48-C49=1.4016 C48-H86=1.0788 C49-C48=1.4016 C49-N50=1.3082 C49-H87=1.0807 N50-C49=1.3082 N50-C51=1.3454 C51-C42=1.4279 C51-C46=1.4176 C51-N50=1.3454 C52-N3=1.4402 C52-C53=1.5405 C52-H88=1.1008 C52-H89=1.0942 C53-C52=1.5405 C53-C54=1.5279 C53-H90=1.0939 C53-H91=1.0916 C54-C53=1.5279 C54-O55=1.4208 C54-H92=1.0964 C54-H93=1.0983 O55-C54=1.4208 O55-C56=1.3359 C56-O55=1.3359 C56-C57=1.3814 C56-C65=1.4332 C57-C56=1.3814 C57-C58=1.4014 C57-H94=1.0775 C58-C57=1.4014 C58-N59=1.3046 C58-H95=1.0827 N59-C58=1.3046 N59-C60=1.3500 C60-N59=1.3500 C60-C61=1.4115 C60-C65=1.4196 C61-C60=1.4115 C61-C62=1.3691 C61-H96=1.0795 C62-C61=1.3691 C62-C63=1.4058 C62-H97=1.0789 C63-C62=1.4058 C63-N64=1.3055 C63-H98=1.0824 N64-C63=1.3055 N64-C65=1.3441 C65-C56=1.4332 C65-C60=1.4196 C65-N64=1.3441 H66-C24=1.1020 H67-C24=1.0931 H68-C25=1.0909 H69-C25=1.0907 H70-C26=1.0954 H71-C26=1.0973 H72-C29=1.0777 H73-C30=1.0832 H74-C33=1.0802 H75-C34=1.0793 H76-C35=1.0830 H77-C38=1.1065 H78-C38=1.1061 H79-C39=1.0921 H80-C39=1.0942 H81-C40=1.0950 H82-C40=1.0956 H83-C43=1.0779 H84-C44=1.0827 H85-C47=1.0791 H86-C48=1.0788 H87-C49=1.0807 H88-C52=1.1008 H89-C52=1.0942 H90-C53=1.0939 H91-C53=1.0916 H92-C54=1.0964 H93-C54=1.0983 H94-C57=1.0775 H95-C58=1.0827 H96-C61=1.0795 H97-C62=1.0789 H98-C63=1.0824 N99-Mo2=1.7608 N99-N100=1.2134 N100-N99=1.2134 N100-H101=1.0174 H101-N100=1.0174 C H Rav=1.0921 sigma=0.0094 Rmin=1.0775 Rmax=1.1069 45 C C Rav=1.4403 sigma=0.0606 Rmin=1.3684 Rmax=1.5433 30 N H Rav=1.0174 sigma=0.0000 Rmin=1.0174 Rmax=1.0174 1 N C Rav=1.3806 sigma=0.0639 Rmin=1.3046 Rmax=1.4634 21 N N Rav=1.2134 sigma=0.0000 Rmin=1.2134 Rmax=1.2134 1 O C Rav=1.3790 sigma=0.0412 Rmin=1.3342 Rmax=1.4236 6 Mo N Rav=1.9661 sigma=0.1296 Rmin=1.7608 Rmax=2.1641 5 selected bond angles (degree) -------------------- C8-N1-Mo2=119.23 C24-N1-Mo2=128.69 C24-N1-C8=111.26 N3-Mo2-N1=110.29 N6-Mo2-N1= 79.92 N6-Mo2-N3= 80.43 N11-Mo2-N1=127.20 N11-Mo2-N3=114.44 N11-Mo2-N6= 81.25 N99-Mo2-N1= 95.39 N99-Mo2-N3= 97.33 N99-Mo2-N6=173.64 N99-Mo2-N11=105.07 C4-N3-Mo2=118.26 C52-N3-Mo2=127.12 C52-N3-C4=113.90 C5-C4-N3=107.84 H20-C4-N3=111.01 H20-C4-C5=108.90 H21-C4-N3=111.55 H21-C4-C5=110.69 H21-C4-H20=106.83 N6-C5-C4=109.19 H22-C5-C4=107.66 H22-C5-N6=108.12 H23-C5-C4=111.58 H23-C5-N6=111.31 H23-C5-H22=108.86 C5-N6-Mo2=107.68 C7-N6-Mo2=106.93 C7-N6-C5=111.38 C9-N6-Mo2=108.46 C9-N6-C5=111.18 C9-N6-C7=111.01 C8-C7-N6=109.43 H14-C7-N6=107.85 H14-C7-C8=108.19 H15-C7-N6=111.41 H15-C7-C8=111.18 H15-C7-H14=108.66 C7-C8-N1=108.95 H12-C8-N1=111.77 H12-C8-C7=108.85 H13-C8-N1=110.09 H13-C8-C7=110.83 H13-C8-H12=106.33 C10-C9-N6=109.21 H18-C9-N6=108.27 H18-C9-C10=107.61 H19-C9-N6=111.62 H19-C9-C10=111.30 H19-C9-H18=108.71 N11-C10-C9=109.58 H16-C10-C9=107.84 H16-C10-N11=110.82 H17-C10-C9=111.13 H17-C10-N11=110.97 H17-C10-H16=106.42 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=279.76 N3-Mo2-N1-C24= 88.41 N6-Mo2-N1-C8=355.54 N6-Mo2-N1-C24=164.19 N11-Mo2-N1-C8= 66.34 N11-Mo2-N1-C24=234.99 N99-Mo2-N1-C8=179.88 N99-Mo2-N1-C24=348.53 C4-N3-Mo2-N1= 81.78 C4-N3-Mo2-N6= 6.35 C4-N3-Mo2-N11=290.59 C4-N3-Mo2-N99=180.33 C52-N3-Mo2-N1=251.44 C52-N3-Mo2-N6=176.01 C52-N3-Mo2-N11=100.25 C52-N3-Mo2-N99=349.99 C5-C4-N3-Mo2=330.98 C5-C4-N3-C52=159.99 H20-C4-N3-Mo2=211.76 H20-C4-N3-C52= 40.77 H21-C4-N3-Mo2= 92.73 H21-C4-N3-C52=281.74 N6-C5-C4-N3= 43.98 N6-C5-C4-H20=164.53 N6-C5-C4-H21=281.70 H22-C5-C4-N3=286.83 H22-C5-C4-H20= 47.38 H22-C5-C4-H21=164.55 H23-C5-C4-N3=167.45 H23-C5-C4-H20=288.00 H23-C5-C4-H21= 45.16 C5-N6-Mo2-N1=265.96 C5-N6-Mo2-N3= 18.74 C5-N6-Mo2-N11=135.52 C5-N6-Mo2-N99=308.83 C7-N6-Mo2-N1= 25.77 C7-N6-Mo2-N3=138.54 C7-N6-Mo2-N11=255.32 C7-N6-Mo2-N99= 68.63 C9-N6-Mo2-N1=145.55 C9-N6-Mo2-N3=258.33 C9-N6-Mo2-N11= 15.10 C9-N6-Mo2-N99=188.41 Mo2-N6-C5-C4=321.39 Mo2-N6-C5-H22= 78.25 Mo2-N6-C5-H23=197.77 C7-N6-C5-C4=204.45 C7-N6-C5-H22=321.31 C7-N6-C5-H23= 80.83 C9-N6-C5-C4= 80.08 C9-N6-C5-H22=196.93 C9-N6-C5-H23=316.45 C8-C7-N6-Mo2=318.59 C8-C7-N6-C5= 75.99 C8-C7-N6-C9=200.46 H14-C7-N6-Mo2= 76.07 H14-C7-N6-C5=193.46 H14-C7-N6-C9=317.93 H15-C7-N6-Mo2=195.24 H15-C7-N6-C5=312.64 H15-C7-N6-C9= 77.11 C7-C8-N1-Mo2=342.88 C7-C8-N1-C24=172.37 H12-C8-N1-Mo2=222.55 H12-C8-N1-C24= 52.04 H13-C8-N1-Mo2=104.61 H13-C8-N1-C24=294.10 N1-C8-C7-N6= 38.96 N1-C8-C7-H14=281.70 N1-C8-C7-H15=162.45 H12-C8-C7-N6=161.07 H12-C8-C7-H14= 43.81 H12-C8-C7-H15=284.57 H13-C8-C7-N6=277.68 H13-C8-C7-H14=160.41 H13-C8-C7-H15= 41.17 C10-C9-N6-Mo2=323.39 C10-C9-N6-C5=205.18 C10-C9-N6-C7= 80.59 H18-C9-N6-Mo2= 80.29 H18-C9-N6-C5=322.07 H18-C9-N6-C7=197.49 H19-C9-N6-Mo2=199.90 H19-C9-N6-C5= 81.69 H19-C9-N6-C7=317.10 N11-C10-C9-N6= 46.66 N11-C10-C9-H18=289.35 N11-C10-C9-H19=170.34 H16-C10-C9-N6=167.38 H16-C10-C9-H18= 50.06 H16-C10-C9-H19=291.06 H17-C10-C9-N6=283.66 H17-C10-C9-H18=166.35 H17-C10-C9-H19= 47.34 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 272 : : # atomic orbitals 271 : : # shells 157 : : # electrons 286 : : 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 -158.6459484 -0.158646E+03 0.302E-04 0.17 0.0 T 2 -158.6459483 0.925828E-07 0.172E-03 0.17 5.8 T 3 -158.6459484 -0.950500E-07 0.180E-04 0.17 55.3 T 4 -158.6459484 -0.150411E-08 0.323E-05 0.17 307.8 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7399477 -20.1350 ... ... ... ... 137 2.0000 -0.3686099 -10.0304 138 2.0000 -0.3681890 -10.0189 139 2.0000 -0.3571405 -9.7183 140 2.0000 -0.3498931 -9.5211 141 2.0000 -0.3329536 -9.0601 142 2.0000 -0.3117569 -8.4833 143 1.9216 -0.3013423 -8.1999 (HOMO) 144 0.0753 -0.2952249 -8.0335 (LUMO) 145 0.0029 -0.2921074 -7.9486 146 0.0002 -0.2894241 -7.8756 147 -0.2572699 -7.0007 148 -0.2558115 -6.9610 ... ... ... 271 1.7763680 48.3374 ------------------------------------------------------------- HL-Gap 0.0061174 Eh 0.1665 eV Fermi-level -0.2983036 Eh -8.1173 eV SCC (total) 0 d, 0 h, 0 min, 0.102 sec SCC setup ... 0 min, 0.002 sec ( 2.197%) Dispersion ... 0 min, 0.002 sec ( 1.518%) classical contributions ... 0 min, 0.000 sec ( 0.192%) integral evaluation ... 0 min, 0.010 sec ( 10.015%) iterations ... 0 min, 0.040 sec ( 39.134%) molecular gradient ... 0 min, 0.047 sec ( 45.807%) printout ... 0 min, 0.001 sec ( 1.111%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -156.516908065715 Eh :: :: total w/o Gsasa/hb -156.471628491855 Eh :: :: gradient norm 0.000242262910 Eh/a0 :: :: HOMO-LUMO gap 0.166461792689 eV :: ::.................................................:: :: SCC energy -158.645948385316 Eh :: :: -> isotropic ES 0.169151964046 Eh :: :: -> anisotropic ES 0.024742684302 Eh :: :: -> anisotropic XC 0.107407873538 Eh :: :: -> dispersion -0.152223492936 Eh :: :: -> Gsolv -0.070785000283 Eh :: :: -> Gelec -0.025505426423 Eh :: :: -> Gsasa -0.049803453732 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.119836289226 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00024 estimated CPU time 35.35 min estimated wall time 4.42 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -5.95 6.43 12.12 16.61 23.85 26.42 eigval : 27.70 32.52 36.99 43.71 50.26 55.33 eigval : 57.99 65.60 74.88 77.01 79.65 97.17 eigval : 104.71 119.19 120.54 124.44 126.95 131.38 eigval : 143.84 146.49 154.88 159.56 163.77 167.43 eigval : 176.93 179.43 182.47 189.23 196.53 202.58 eigval : 228.60 238.15 238.75 242.67 243.99 249.54 eigval : 255.03 270.39 275.44 287.08 303.30 304.53 eigval : 307.84 314.04 342.94 351.80 365.96 372.29 eigval : 378.58 385.77 389.88 392.28 403.98 418.22 eigval : 429.16 432.81 435.59 437.71 442.12 446.27 eigval : 458.56 466.73 468.73 484.37 495.07 499.57 eigval : 501.63 512.07 516.30 517.69 526.44 536.02 eigval : 550.07 553.45 561.29 565.02 568.10 574.16 eigval : 575.81 592.33 597.32 603.93 619.50 621.79 eigval : 623.65 637.35 671.12 720.11 731.15 748.20 eigval : 748.26 748.87 750.75 779.00 786.83 787.55 eigval : 790.79 795.21 795.88 810.52 811.99 812.75 eigval : 815.59 821.75 833.37 837.05 867.38 868.81 eigval : 874.70 875.41 885.67 899.97 902.58 903.55 eigval : 906.05 907.87 910.78 911.92 914.21 916.08 eigval : 920.16 923.90 925.22 926.64 939.61 945.25 eigval : 973.86 976.03 993.06 1000.79 1020.24 1030.48 eigval : 1034.95 1042.64 1044.85 1049.92 1068.17 1068.24 eigval : 1070.50 1073.74 1074.83 1079.42 1080.73 1081.92 eigval : 1085.23 1097.08 1098.60 1100.85 1101.60 1112.26 eigval : 1115.48 1117.99 1118.86 1119.28 1124.72 1127.25 eigval : 1137.38 1140.29 1142.04 1142.53 1144.98 1152.95 eigval : 1159.93 1179.30 1186.42 1191.64 1194.11 1207.79 eigval : 1211.68 1216.61 1216.99 1218.46 1221.53 1223.52 eigval : 1227.73 1228.88 1230.09 1235.66 1242.95 1245.05 eigval : 1246.17 1250.28 1256.31 1262.29 1266.97 1269.38 eigval : 1270.44 1286.42 1286.78 1290.09 1302.92 1304.89 eigval : 1310.05 1322.67 1323.60 1324.05 1327.55 1329.70 eigval : 1335.95 1338.75 1339.08 1339.60 1341.13 1342.99 eigval : 1344.68 1347.26 1352.34 1354.37 1355.59 1365.29 eigval : 1376.99 1377.98 1379.79 1382.99 1431.55 1433.07 eigval : 1436.14 1440.57 1442.78 1448.80 1449.57 1450.75 eigval : 1455.11 1456.64 1457.41 1459.26 1460.83 1461.33 eigval : 1477.65 1481.06 1484.72 1490.10 1495.47 1499.50 eigval : 1501.62 1523.04 1528.62 1532.54 1545.32 1546.41 eigval : 1566.23 1576.96 1585.28 1588.97 1760.18 2759.11 eigval : 2765.94 2770.14 2771.25 2802.75 2836.38 2850.49 eigval : 2851.41 2854.04 2855.66 2864.73 2868.71 2876.42 eigval : 2888.50 2899.11 2913.40 2918.02 2926.59 2942.99 eigval : 2945.34 2946.18 2951.15 2953.93 2956.90 2962.77 eigval : 2964.10 2972.87 2979.96 2987.17 2990.22 3046.28 eigval : 3049.22 3053.49 3053.91 3055.68 3079.88 3080.61 eigval : 3087.53 3090.63 3092.86 3098.92 3101.34 3102.86 eigval : 3108.99 3112.45 3219.00 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7399476 -20.1350 ... ... ... ... 131 2.0000 -0.4048350 -11.0161 132 2.0000 -0.4044347 -11.0052 133 2.0000 -0.4034712 -10.9790 134 2.0000 -0.4002600 -10.8916 135 2.0000 -0.3935285 -10.7085 136 2.0000 -0.3723766 -10.1329 137 2.0000 -0.3686099 -10.0304 138 2.0000 -0.3681890 -10.0189 139 2.0000 -0.3571405 -9.7183 140 2.0000 -0.3498932 -9.5211 141 2.0000 -0.3329536 -9.0601 142 2.0000 -0.3117570 -8.4833 143 1.9216 -0.3013424 -8.1999 (HOMO) 144 0.0753 -0.2952249 -8.0335 (LUMO) 145 0.0029 -0.2921074 -7.9486 146 0.0002 -0.2894240 -7.8756 147 -0.2572698 -7.0007 148 -0.2558115 -6.9610 149 -0.2500884 -6.8053 150 -0.2272176 -6.1829 151 -0.2252377 -6.1290 152 -0.2210318 -6.0146 153 -0.2145299 -5.8377 154 -0.1986991 -5.4069 ... ... ... 271 1.7763678 48.3374 ------------------------------------------------------------- HL-Gap 0.0061175 Eh 0.1665 eV Fermi-level -0.2983036 Eh -8.1173 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.258 26.707 7.675 2 42 Mo 5.104 0.303 376.822 39.925 3 7 N 2.677 -0.250 26.510 7.647 4 6 C 3.871 0.021 20.176 6.387 5 6 C 3.866 -0.002 20.571 6.450 6 7 N 3.556 -0.099 23.166 7.148 7 6 C 3.877 0.000 20.529 6.442 8 6 C 3.867 0.021 20.174 6.387 9 6 C 3.860 -0.000 20.549 6.447 10 6 C 3.892 0.026 20.088 6.372 11 7 N 2.669 -0.291 27.503 7.789 12 1 H 0.923 0.034 2.530 2.487 13 1 H 0.922 0.027 2.632 2.537 14 1 H 0.924 0.065 2.139 2.287 15 1 H 0.923 0.044 2.398 2.422 16 1 H 0.923 0.030 2.585 2.514 17 1 H 0.922 0.024 2.667 2.554 18 1 H 0.924 0.067 2.119 2.276 19 1 H 0.923 0.042 2.422 2.434 20 1 H 0.923 0.036 2.508 2.477 21 1 H 0.922 0.029 2.602 2.523 22 1 H 0.924 0.070 2.085 2.258 23 1 H 0.923 0.044 2.394 2.420 24 6 C 3.796 0.006 20.491 6.446 25 6 C 3.800 -0.075 21.935 6.668 26 6 C 3.688 0.066 19.651 6.345 27 8 O 1.707 -0.243 18.024 5.732 28 6 C 2.858 0.166 24.418 8.099 29 6 C 2.913 -0.081 30.030 8.986 30 6 C 2.907 0.068 26.488 8.439 31 7 N 1.840 -0.296 28.518 7.914 32 6 C 2.978 0.094 25.910 8.350 33 6 C 2.929 -0.030 28.755 8.794 34 6 C 2.910 -0.047 29.159 8.855 35 6 C 2.901 0.059 26.685 8.470 36 7 N 1.836 -0.266 27.748 7.806 37 6 C 2.964 0.075 26.330 8.417 38 6 C 3.769 0.025 20.196 6.405 39 6 C 3.800 -0.075 21.939 6.669 40 6 C 3.691 0.075 19.503 6.320 41 8 O 1.706 -0.262 18.345 5.783 42 6 C 2.865 0.144 24.860 8.173 43 6 C 2.908 -0.094 30.357 9.035 44 6 C 2.906 0.059 26.685 8.470 45 7 N 1.837 -0.272 27.902 7.828 46 6 C 2.973 0.078 26.247 8.404 47 6 C 2.926 -0.028 28.707 8.787 48 6 C 2.911 -0.045 29.107 8.847 49 6 C 2.905 0.069 26.449 8.433 50 7 N 1.839 -0.271 27.891 7.827 51 6 C 2.975 0.081 26.196 8.395 52 6 C 3.798 0.010 20.415 6.433 53 6 C 3.799 -0.070 21.845 6.655 54 6 C 3.690 0.072 19.551 6.328 55 8 O 1.705 -0.245 18.064 5.738 56 6 C 2.863 0.151 24.723 8.150 57 6 C 2.909 -0.096 30.405 9.042 58 6 C 2.908 0.061 26.622 8.460 59 7 N 1.837 -0.268 27.798 7.813 60 6 C 2.976 0.076 26.292 8.411 61 6 C 2.926 -0.027 28.673 8.781 62 6 C 2.911 -0.043 29.071 8.841 63 6 C 2.905 0.062 26.605 8.458 64 7 N 1.838 -0.243 27.198 7.729 65 6 C 2.973 0.068 26.470 8.439 66 1 H 0.923 0.028 2.610 2.527 67 1 H 0.924 0.082 1.960 2.189 68 1 H 0.924 0.058 2.224 2.332 69 1 H 0.924 0.060 2.203 2.321 70 1 H 0.924 0.054 2.275 2.359 71 1 H 0.924 0.074 2.038 2.233 72 1 H 0.926 0.054 2.266 2.354 73 1 H 0.925 0.038 2.480 2.463 74 1 H 0.926 0.046 2.376 2.410 75 1 H 0.926 0.051 2.308 2.376 76 1 H 0.925 0.045 2.379 2.412 77 1 H 0.922 0.021 2.716 2.577 78 1 H 0.922 0.030 2.588 2.516 79 1 H 0.924 0.045 2.382 2.414 80 1 H 0.924 0.074 2.043 2.235 81 1 H 0.924 0.075 2.033 2.230 82 1 H 0.924 0.040 2.446 2.446 83 1 H 0.926 0.050 2.315 2.379 84 1 H 0.925 0.052 2.289 2.366 85 1 H 0.926 0.065 2.141 2.288 86 1 H 0.926 0.048 2.340 2.392 87 1 H 0.926 0.031 2.573 2.508 88 1 H 0.923 0.031 2.566 2.505 89 1 H 0.924 0.077 2.007 2.215 90 1 H 0.924 0.056 2.245 2.343 91 1 H 0.924 0.059 2.205 2.322 92 1 H 0.924 0.046 2.369 2.407 93 1 H 0.923 0.054 2.275 2.359 94 1 H 0.926 0.051 2.310 2.377 95 1 H 0.925 0.051 2.308 2.376 96 1 H 0.926 0.065 2.137 2.286 97 1 H 0.926 0.058 2.221 2.330 98 1 H 0.925 0.046 2.366 2.405 99 7 N 1.838 -0.119 24.359 7.314 100 7 N 1.905 -0.298 28.573 7.925 101 1 H 0.860 0.228 0.972 1.545 Mol. C6AA /au·bohr⁶ : 127103.231952 Mol. C8AA /au·bohr⁸ : 3362183.788292 Mol. α(0) /au : 560.869204 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 3.311 -- 2 Mo 1.062 24 C 1.012 8 C 1.006 2 42 Mo 6.802 -- 99 N 1.740 3 N 1.078 1 N 1.062 11 N 0.993 100 N 0.620 6 N 0.361 3 7 N 3.316 -- 2 Mo 1.078 52 C 1.014 4 C 1.003 4 6 C 3.993 -- 3 N 1.003 5 C 0.989 20 H 0.959 21 H 0.945 5 6 C 3.976 -- 4 C 0.989 6 N 0.974 23 H 0.966 22 H 0.952 6 7 N 3.433 -- 9 C 0.980 7 C 0.977 5 C 0.974 2 Mo 0.361 7 6 C 3.977 -- 8 C 0.990 6 N 0.977 15 H 0.965 14 H 0.949 8 6 C 3.993 -- 1 N 1.006 7 C 0.990 12 H 0.957 13 H 0.947 9 6 C 3.976 -- 10 C 0.988 6 N 0.980 19 H 0.965 18 H 0.952 10 6 C 3.991 -- 11 N 1.002 9 C 0.988 16 H 0.961 17 H 0.944 11 7 N 3.237 -- 38 C 1.010 10 C 1.002 2 Mo 0.993 12 1 H 0.998 -- 8 C 0.957 13 1 H 0.998 -- 8 C 0.947 14 1 H 0.995 -- 7 C 0.949 15 1 H 0.997 -- 7 C 0.965 16 1 H 0.998 -- 10 C 0.961 17 1 H 0.998 -- 10 C 0.944 18 1 H 0.995 -- 9 C 0.952 19 1 H 0.997 -- 9 C 0.965 20 1 H 0.998 -- 4 C 0.959 21 1 H 0.999 -- 4 C 0.945 22 1 H 0.995 -- 5 C 0.952 23 1 H 0.997 -- 5 C 0.966 24 6 C 3.987 -- 1 N 1.012 25 C 0.982 66 H 0.961 67 H 0.939 25 6 C 3.989 -- 26 C 1.004 24 C 0.982 69 H 0.974 68 H 0.966 26 6 C 3.923 -- 25 C 1.004 70 H 0.964 27 O 0.941 71 H 0.939 27 8 O 2.310 -- 28 C 1.140 26 C 0.941 28 6 C 3.935 -- 29 C 1.399 37 C 1.197 27 O 1.140 29 6 C 3.981 -- 28 C 1.399 30 C 1.377 72 H 0.967 30 6 C 3.978 -- 31 N 1.491 29 C 1.377 73 H 0.963 31 7 N 3.032 -- 30 C 1.491 32 C 1.286 32 6 C 3.981 -- 31 N 1.286 33 C 1.274 37 C 1.228 33 6 C 3.983 -- 34 C 1.547 32 C 1.274 74 H 0.967 36 N 0.103 34 6 C 3.986 -- 33 C 1.547 35 C 1.319 75 H 0.968 35 6 C 3.977 -- 36 N 1.525 34 C 1.319 76 H 0.962 36 7 N 3.051 -- 35 C 1.525 37 C 1.300 33 C 0.103 37 6 C 3.981 -- 36 N 1.300 32 C 1.228 28 C 1.197 38 6 C 3.992 -- 11 N 1.010 39 C 0.996 77 H 0.957 78 H 0.955 39 6 C 3.988 -- 38 C 0.996 40 C 0.994 79 H 0.976 80 H 0.937 40 6 C 3.928 -- 39 C 0.994 82 H 0.966 41 O 0.948 81 H 0.947 41 8 O 2.276 -- 42 C 1.102 40 C 0.948 42 6 C 3.913 -- 43 C 1.433 51 C 1.190 41 O 1.102 43 6 C 3.976 -- 42 C 1.433 44 C 1.343 83 H 0.963 44 6 C 3.965 -- 45 N 1.517 43 C 1.343 84 H 0.962 45 7 N 3.025 -- 44 C 1.517 46 C 1.273 46 6 C 3.982 -- 47 C 1.275 45 N 1.273 51 C 1.243 47 6 C 3.955 -- 48 C 1.534 46 C 1.275 85 H 0.965 48 6 C 3.980 -- 47 C 1.534 49 C 1.329 86 H 0.969 49 6 C 3.963 -- 50 N 1.512 48 C 1.329 87 H 0.961 50 7 N 3.045 -- 49 C 1.512 51 C 1.297 51 6 C 3.978 -- 50 N 1.297 46 C 1.243 42 C 1.190 52 6 C 3.987 -- 3 N 1.014 53 C 0.980 88 H 0.961 89 H 0.941 53 6 C 3.987 -- 54 C 1.001 52 C 0.980 91 H 0.970 90 H 0.953 54 6 C 3.929 -- 53 C 1.001 93 H 0.965 92 H 0.965 55 O 0.947 55 8 O 2.307 -- 56 C 1.131 54 C 0.947 56 6 C 3.936 -- 57 C 1.436 65 C 1.176 55 O 1.131 57 6 C 3.982 -- 56 C 1.436 58 C 1.335 94 H 0.963 58 6 C 3.979 -- 59 N 1.531 57 C 1.335 95 H 0.962 59 7 N 3.047 -- 58 C 1.531 60 C 1.268 60 6 C 3.983 -- 61 C 1.275 59 N 1.268 65 C 1.246 61 6 C 3.985 -- 62 C 1.552 60 C 1.275 96 H 0.965 64 N 0.106 62 6 C 3.989 -- 61 C 1.552 63 C 1.315 97 H 0.968 63 6 C 3.977 -- 64 N 1.535 62 C 1.315 98 H 0.962 64 7 N 3.062 -- 63 C 1.535 65 C 1.306 61 C 0.106 65 6 C 3.981 -- 64 N 1.306 60 C 1.246 56 C 1.176 66 1 H 0.998 -- 24 C 0.961 67 1 H 0.992 -- 24 C 0.939 68 1 H 0.996 -- 25 C 0.966 69 1 H 0.996 -- 25 C 0.974 70 1 H 0.997 -- 26 C 0.964 71 1 H 0.994 -- 26 C 0.939 72 1 H 0.996 -- 29 C 0.967 73 1 H 0.997 -- 30 C 0.963 74 1 H 0.997 -- 33 C 0.967 75 1 H 0.997 -- 34 C 0.968 76 1 H 0.997 -- 35 C 0.962 77 1 H 0.998 -- 38 C 0.957 78 1 H 0.997 -- 38 C 0.955 79 1 H 0.997 -- 39 C 0.976 80 1 H 0.994 -- 39 C 0.937 81 1 H 0.993 -- 40 C 0.947 82 1 H 0.998 -- 40 C 0.966 83 1 H 0.997 -- 43 C 0.963 84 1 H 0.997 -- 44 C 0.962 85 1 H 0.995 -- 47 C 0.965 86 1 H 0.997 -- 48 C 0.969 87 1 H 0.999 -- 49 C 0.961 88 1 H 0.998 -- 52 C 0.961 89 1 H 0.993 -- 52 C 0.941 90 1 H 0.996 -- 53 C 0.953 91 1 H 0.996 -- 53 C 0.970 92 1 H 0.997 -- 54 C 0.965 93 1 H 0.995 -- 54 C 0.965 94 1 H 0.997 -- 57 C 0.963 95 1 H 0.997 -- 58 C 0.962 96 1 H 0.995 -- 61 C 0.965 97 1 H 0.996 -- 62 C 0.968 98 1 H 0.997 -- 63 C 0.962 99 7 N 3.502 -- 2 Mo 1.740 100 N 1.634 100 7 N 3.186 -- 99 N 1.634 101 H 0.845 2 Mo 0.620 101 1 H 0.947 -- 100 N 0.845 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 2.556 -0.136 4.266 full: 3.069 0.242 5.025 14.979 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -75.883 22.040 -6.757 -28.929 35.011 82.640 q+dip: -93.662 25.646 -2.750 -34.387 44.609 96.412 full: -95.179 25.919 -5.593 -39.295 46.666 100.772 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 826.8224164 center of mass at/Å : -5.5131725 2.6360107 3.0197437 moments of inertia/u·Å² : 0.7939673E+04 0.1131437E+05 0.1403758E+05 rotational constants/cm⁻¹ : 0.2123215E-02 0.1489931E-02 0.1200893E-02 * 107 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9468379 2 42 Mo 3 7 N 1.9487293 3 7 N 4 6 C 1.4470550 4 6 C 5 6 C 1.5275911 5 6 C 6 7 N 1.4633512 6 7 N 7 6 C 1.4610725 1 7 N 8 6 C 1.4482486 7 6 C 8 6 C 1.5255531 6 7 N 9 6 C 1.4572299 9 6 C 10 6 C 1.5256814 2 42 Mo 11 7 N 2.0098932 (max) 10 6 C 11 7 N 1.4560420 8 6 C 12 1 H 1.1016795 8 6 C 13 1 H 1.1068867 7 6 C 14 1 H 1.0948307 7 6 C 15 1 H 1.1007722 10 6 C 16 1 H 1.1016882 10 6 C 17 1 H 1.1062459 9 6 C 18 1 H 1.0942177 9 6 C 19 1 H 1.1008761 4 6 C 20 1 H 1.1019072 4 6 C 21 1 H 1.1059639 5 6 C 22 1 H 1.0933756 5 6 C 23 1 H 1.1000836 1 7 N 24 6 C 1.4450319 24 6 C 25 6 C 1.5433123 25 6 C 26 6 C 1.5240309 26 6 C 27 8 O 1.4235849 27 8 O 28 6 C 1.3342200 28 6 C 29 6 C 1.3883189 29 6 C 30 6 C 1.3901564 30 6 C 31 7 N 1.3105134 31 7 N 32 6 C 1.3453887 32 6 C 33 6 C 1.4115274 33 6 C 34 6 C 1.3683934 34 6 C 35 6 C 1.4025225 35 6 C 36 7 N 1.3065720 28 6 C 37 6 C 1.4271715 32 6 C 37 6 C 1.4250430 36 7 N 37 6 C 1.3470317 11 7 N 38 6 C 1.4502475 38 6 C 39 6 C 1.5223722 39 6 C 40 6 C 1.5269079 40 6 C 41 8 O 1.4155715 41 8 O 42 6 C 1.3440949 42 6 C 43 6 C 1.3808262 43 6 C 44 6 C 1.3995972 44 6 C 45 7 N 1.3076095 45 7 N 46 6 C 1.3496667 46 6 C 47 6 C 1.4106994 47 6 C 48 6 C 1.3718323 48 6 C 49 6 C 1.4016438 49 6 C 50 7 N 1.3082041 42 6 C 51 6 C 1.4279210 46 6 C 51 6 C 1.4176262 50 7 N 51 6 C 1.3453768 3 7 N 52 6 C 1.4401639 52 6 C 53 6 C 1.5405030 53 6 C 54 6 C 1.5279106 54 6 C 55 8 O 1.4208295 55 8 O 56 6 C 1.3358521 56 6 C 57 6 C 1.3814462 57 6 C 58 6 C 1.4013517 58 6 C 59 7 N 1.3045564 59 7 N 60 6 C 1.3500490 60 6 C 61 6 C 1.4114873 61 6 C 62 6 C 1.3690831 62 6 C 63 6 C 1.4057618 63 6 C 64 7 N 1.3055428 56 6 C 65 6 C 1.4331523 60 6 C 65 6 C 1.4195855 64 7 N 65 6 C 1.3441200 24 6 C 66 1 H 1.1020495 24 6 C 67 1 H 1.0931188 25 6 C 68 1 H 1.0908961 25 6 C 69 1 H 1.0907229 26 6 C 70 1 H 1.0953522 26 6 C 71 1 H 1.0973306 29 6 C 72 1 H 1.0776986 30 6 C 73 1 H 1.0831532 33 6 C 74 1 H 1.0801770 34 6 C 75 1 H 1.0792727 35 6 C 76 1 H 1.0829515 38 6 C 77 1 H 1.1064575 38 6 C 78 1 H 1.1060674 39 6 C 79 1 H 1.0920643 39 6 C 80 1 H 1.0941602 40 6 C 81 1 H 1.0949831 40 6 C 82 1 H 1.0956427 43 6 C 83 1 H 1.0779243 44 6 C 84 1 H 1.0826661 47 6 C 85 1 H 1.0790969 48 6 C 86 1 H 1.0788256 49 6 C 87 1 H 1.0806701 52 6 C 88 1 H 1.1008181 52 6 C 89 1 H 1.0941551 53 6 C 90 1 H 1.0938656 53 6 C 91 1 H 1.0916389 54 6 C 92 1 H 1.0963939 54 6 C 93 1 H 1.0983350 57 6 C 94 1 H 1.0775036 (min) 58 6 C 95 1 H 1.0827006 61 6 C 96 1 H 1.0795051 62 6 C 97 1 H 1.0788618 63 6 C 98 1 H 1.0823664 2 42 Mo 99 7 N 1.7607924 99 7 N 100 7 N 1.2134040 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0921323 1.1068867 1.0775036 6 C 6 C 30 1.4403003 1.5433123 1.3683934 6 C 7 N 21 1.3806226 1.4633512 1.3045564 7 N 7 N 1 1.2134040 1.2134040 1.2134040 6 C 8 O 6 1.3790255 1.4235849 1.3342200 7 N 42 Mo 4 1.9165632 2.0098932 1.7607924 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -5.95 6.43 12.12 16.61 23.85 26.42 eigval : 27.70 32.52 36.99 43.71 50.26 55.33 eigval : 57.99 65.60 74.88 77.01 79.65 97.17 eigval : 104.71 119.19 120.54 124.44 126.95 131.38 eigval : 143.84 146.49 154.88 159.56 163.77 167.43 eigval : 176.93 179.43 182.47 189.23 196.53 202.58 eigval : 228.60 238.15 238.75 242.67 243.99 249.54 eigval : 255.03 270.39 275.44 287.08 303.30 304.53 eigval : 307.84 314.04 342.94 351.80 365.96 372.29 eigval : 378.58 385.77 389.88 392.28 403.98 418.22 eigval : 429.16 432.81 435.59 437.71 442.12 446.27 eigval : 458.56 466.73 468.73 484.37 495.07 499.57 eigval : 501.63 512.07 516.30 517.69 526.44 536.02 eigval : 550.07 553.45 561.29 565.02 568.10 574.16 eigval : 575.81 592.33 597.32 603.93 619.50 621.79 eigval : 623.65 637.35 671.12 720.11 731.15 748.20 eigval : 748.26 748.87 750.75 779.00 786.83 787.55 eigval : 790.79 795.21 795.88 810.52 811.99 812.75 eigval : 815.59 821.75 833.37 837.05 867.38 868.81 eigval : 874.70 875.41 885.67 899.97 902.58 903.55 eigval : 906.05 907.87 910.78 911.92 914.21 916.08 eigval : 920.16 923.90 925.22 926.64 939.61 945.25 eigval : 973.86 976.03 993.06 1000.79 1020.24 1030.48 eigval : 1034.95 1042.64 1044.85 1049.92 1068.17 1068.24 eigval : 1070.50 1073.74 1074.83 1079.42 1080.73 1081.92 eigval : 1085.23 1097.08 1098.60 1100.85 1101.60 1112.26 eigval : 1115.48 1117.99 1118.86 1119.28 1124.72 1127.25 eigval : 1137.38 1140.29 1142.04 1142.53 1144.98 1152.95 eigval : 1159.93 1179.30 1186.42 1191.64 1194.11 1207.79 eigval : 1211.68 1216.61 1216.99 1218.46 1221.53 1223.52 eigval : 1227.73 1228.88 1230.09 1235.66 1242.95 1245.05 eigval : 1246.17 1250.28 1256.31 1262.29 1266.97 1269.38 eigval : 1270.44 1286.42 1286.78 1290.09 1302.92 1304.89 eigval : 1310.05 1322.67 1323.60 1324.05 1327.55 1329.70 eigval : 1335.95 1338.75 1339.08 1339.60 1341.13 1342.99 eigval : 1344.68 1347.26 1352.34 1354.37 1355.59 1365.29 eigval : 1376.99 1377.98 1379.79 1382.99 1431.55 1433.07 eigval : 1436.14 1440.57 1442.78 1448.80 1449.57 1450.75 eigval : 1455.11 1456.64 1457.41 1459.26 1460.83 1461.33 eigval : 1477.65 1481.06 1484.72 1490.10 1495.47 1499.50 eigval : 1501.62 1523.04 1528.62 1532.54 1545.32 1546.41 eigval : 1566.23 1576.96 1585.28 1588.97 1760.18 2759.11 eigval : 2765.94 2770.14 2771.25 2802.75 2836.38 2850.49 eigval : 2851.41 2854.04 2855.66 2864.73 2868.71 2876.42 eigval : 2888.50 2899.11 2913.40 2918.02 2926.59 2942.99 eigval : 2945.34 2946.18 2951.15 2953.93 2956.90 2962.77 eigval : 2964.10 2972.87 2979.96 2987.17 2990.22 3046.28 eigval : 3049.22 3053.49 3053.91 3055.68 3079.88 3080.61 eigval : 3087.53 3090.63 3092.86 3098.92 3101.34 3102.86 eigval : 3108.99 3112.45 3219.00 reduced masses (amu) 1: 26.16 2: 12.33 3: 16.36 4: 13.08 5: 22.74 6: 21.67 7: 12.15 8: 12.39 9: 12.53 10: 12.93 11: 13.64 12: 11.68 13: 14.62 14: 13.58 15: 13.24 16: 15.65 17: 12.35 18: 12.40 19: 13.89 20: 13.73 21: 11.64 22: 17.08 23: 14.25 24: 21.87 25: 12.57 26: 12.34 27: 11.86 28: 14.63 29: 11.92 30: 12.35 31: 13.60 32: 12.63 33: 12.71 34: 10.92 35: 12.05 36: 10.77 37: 16.22 38: 10.94 39: 10.65 40: 14.16 41: 13.25 42: 10.47 43: 11.01 44: 11.39 45: 11.75 46: 10.39 47: 26.54 48: 18.11 49: 11.42 50: 19.09 51: 21.69 52: 15.24 53: 12.39 54: 14.16 55: 16.55 56: 12.93 57: 15.24 58: 11.35 59: 9.76 60: 13.99 61: 10.58 62: 10.07 63: 10.48 64: 10.56 65: 11.31 66: 11.05 67: 9.52 68: 8.84 69: 9.37 70: 9.74 71: 9.65 72: 11.65 73: 11.97 74: 10.34 75: 11.01 76: 12.52 77: 11.80 78: 13.43 79: 21.02 80: 11.86 81: 11.85 82: 11.42 83: 12.00 84: 17.31 85: 10.92 86: 11.74 87: 11.38 88: 11.41 89: 11.20 90: 11.07 91: 10.43 92: 11.61 93: 10.97 94: 10.07 95: 10.91 96: 10.79 97: 10.80 98: 10.98 99: 34.55 100: 11.68 101: 10.75 102: 11.42 103: 9.68 104: 11.95 105: 11.38 106: 5.17 107: 4.28 108: 4.22 109: 6.69 110: 6.30 111: 4.14 112: 11.10 113: 11.01 114: 11.03 115: 3.68 116: 3.55 117: 6.54 118: 3.51 119: 6.40 120: 5.97 121: 11.94 122: 10.56 123: 11.38 124: 3.85 125: 5.50 126: 4.86 127: 3.92 128: 4.16 129: 8.20 130: 4.39 131: 7.12 132: 4.15 133: 3.69 134: 3.54 135: 3.52 136: 9.05 137: 9.08 138: 8.88 139: 8.33 140: 8.20 141: 7.46 142: 10.90 143: 8.16 144: 7.32 145: 8.40 146: 5.55 147: 8.24 148: 8.23 149: 8.04 150: 8.05 151: 8.21 152: 8.93 153: 7.64 154: 7.29 155: 8.26 156: 8.24 157: 8.70 158: 7.09 159: 8.89 160: 9.67 161: 9.01 162: 7.88 163: 8.55 164: 8.03 165: 6.57 166: 5.63 167: 8.51 168: 8.51 169: 7.02 170: 7.60 171: 4.29 172: 3.99 173: 4.21 174: 7.13 175: 8.14 176: 4.14 177: 3.68 178: 6.52 179: 3.91 180: 4.55 181: 3.98 182: 5.20 183: 4.85 184: 4.54 185: 3.86 186: 5.24 187: 7.02 188: 6.10 189: 6.46 190: 4.48 191: 4.96 192: 6.21 193: 5.46 194: 4.78 195: 7.57 196: 3.58 197: 2.92 198: 2.88 199: 8.61 200: 7.77 201: 4.84 202: 4.89 203: 10.47 204: 9.86 205: 4.67 206: 4.05 207: 3.97 208: 4.32 209: 4.11 210: 3.72 211: 4.00 212: 9.08 213: 8.83 214: 4.66 215: 4.18 216: 5.10 217: 9.86 218: 4.02 219: 7.81 220: 5.70 221: 9.10 222: 9.66 223: 7.09 224: 8.26 225: 11.10 226: 11.56 227: 3.88 228: 8.71 229: 2.91 230: 9.63 231: 2.01 232: 6.78 233: 2.72 234: 4.54 235: 2.65 236: 2.01 237: 1.91 238: 1.97 239: 1.93 240: 2.12 241: 11.17 242: 11.10 243: 1.99 244: 11.12 245: 1.93 246: 1.85 247: 1.89 248: 11.68 249: 11.82 250: 11.78 251: 11.80 252: 11.99 253: 11.94 254: 11.90 255: 11.81 256: 11.91 257: 13.94 258: 1.96 259: 1.83 260: 1.81 261: 1.82 262: 1.42 263: 1.72 264: 1.56 265: 1.56 266: 1.71 267: 1.58 268: 1.72 269: 1.74 270: 1.73 271: 1.92 272: 1.86 273: 1.50 274: 1.79 275: 1.58 276: 1.64 277: 1.70 278: 1.76 279: 1.74 280: 1.71 281: 1.77 282: 1.72 283: 1.72 284: 1.72 285: 1.70 286: 1.98 287: 1.51 288: 1.79 289: 1.79 290: 1.79 291: 1.79 292: 1.79 293: 1.79 294: 1.77 295: 1.79 296: 1.80 297: 1.90 298: 1.90 299: 1.90 300: 1.85 301: 1.84 302: 1.84 303: 1.82 IR intensities (km·mol⁻¹) 1: 0.29 2: 13.56 3: 0.46 4: 1.72 5: 4.48 6: 1.31 7: 0.44 8: 2.20 9: 0.60 10: 1.18 11: 0.92 12: 0.26 13: 1.53 14: 1.79 15: 14.80 16: 2.96 17: 0.29 18: 4.82 19: 13.64 20: 3.25 21: 2.12 22: 16.98 23: 4.79 24: 2.85 25: 4.31 26: 5.79 27: 8.30 28: 19.38 29: 10.28 30: 1.25 31: 5.23 32: 28.00 33: 10.36 34: 8.62 35: 15.27 36: 7.04 37: 1.82 38: 6.42 39: 0.47 40: 17.86 41: 23.89 42: 2.30 43: 1.81 44: 22.57 45: 21.06 46: 34.50 47: 2.68 48: 10.44 49: 24.69 50: 14.50 51: 1.88 52: 54.61 53: 25.94 54: 29.31 55: 0.03 56: 35.54 57: 36.78 58: 7.75 59: 28.31 60: 11.02 61: 4.55 62: 6.51 63: 2.26 64: 18.27 65: 48.40 66:205.91 67: 1.80 68: 12.23 69: 19.74 70: 1.94 71: 29.58 72: 28.79 73: 3.15 74: 9.79 75: 7.83 76: 0.19 77: 24.19 78: 8.24 79: 20.75 80: 33.53 81: 0.54 82: 2.65 83: 53.83 84: 66.75 85: 41.51 86: 16.42 87: 51.25 88: 23.41 89: 40.56 90: 7.34 91: 9.69 92: 26.54 93: 26.00 94: 11.57 95: 47.56 96: 27.44 97: 12.80 98: 5.33 99: 87.63 100: 23.65 101: 9.64 102: 2.61 103: 28.02 104: 4.50 105: 3.17 106: 15.43 107: 15.44 108: 22.08 109: 36.23 110: 48.87 111: 3.37 112: 4.65 113: 2.03 114: 1.35 115:102.12 116: 23.51 117: 53.55 118: 53.58 119: 20.61 120: 19.39 121: 21.87 122: 6.86 123: 4.87 124: 6.08 125: 13.62 126: 6.77 127: 1.00 128: 4.21 129: 54.14 130: 1.94 131: 6.62 132: 7.86 133: 2.39 134: 2.71 135: 7.20 136:363.24 137: 14.81 138: 37.47 139: 57.49 140: 19.28 141: 50.27 142: 13.96 143:149.00 144: 3.11 145: 15.59 146: 70.38 147: 87.33 148: 11.85 149:258.12 150: 33.24 151: 27.30 152: 87.13 153: 6.00 154: 32.37 155: 73.67 156: 11.36 157: 82.88 158: 7.98 159: 9.45 160:116.89 161: 47.16 162: 68.78 163: 60.07 164:120.41 165: 20.38 166:101.92 167: 54.05 168: 74.43 169: 14.73 170: 3.85 171: 25.13 172: 96.94 173: 43.83 174: 18.10 175: 20.39 176: 5.67 177: 2.00 178: 1.46 179: 2.18 180:102.74 181: 54.44 182: 15.83 183: 18.13 184: 5.88 185: 10.36 186: 8.76 187: 43.82 188: 4.60 189: 36.35 190: 8.76 191: 32.92 192: 64.88 193:184.69 194: 43.37 195: 56.93 196: 6.08 197: 32.51 198: 10.80 199:224.33 200: 21.95 201: 24.80 202: 80.66 203: 18.06 204: 48.38 205: 55.07 206: 27.74 207: 12.44 208: 53.29 209: 33.46 210: 88.72 211: 16.13 212: 51.44 213:105.36 214: 58.89 215: 7.03 216: 18.45 217: 45.27 218: 28.03 219:335.49 220: 20.07 221: 56.52 222:141.08 223:193.75 224:164.10 225:333.30 226:308.13 227: 46.22 228:141.32 229: 8.13 230: 98.77 231: 2.42 232:144.29 233: 31.90 234: 42.60 235: 16.82 236: 2.38 237: 3.62 238: 60.44 239: 1.50 240: 3.81 241: 41.17 242:421.35 243: 68.11 244:359.99 245: 50.22 246: 5.97 247: 49.19 248:527.38 249:395.39 250:****** 251:172.52 252: 37.52 253: 23.03 254: 40.92 255:115.11 256: 36.98 257:699.53 258:125.44 259: 88.72 260: 52.86 261:372.49 262:268.73 263: 95.35 264:439.41 265:681.92 266:230.94 267:202.36 268:116.95 269:100.39 270:985.12 271:194.89 272: 93.45 273:****** 274: 70.94 275:108.20 276: 18.09 277:502.39 278: 46.80 279:274.74 280:301.58 281: 14.27 282:595.05 283:233.59 284:223.94 285:249.86 286:306.62 287:163.48 288: 54.56 289: 45.92 290: 34.49 291: 42.96 292: 92.22 293: 23.36 294: 31.86 295:276.44 296: 20.90 297:106.76 298: 35.41 299: 59.69 300: 25.03 301: 33.45 302:146.62 303: 33.96 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 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0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 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 5.9516954959233104 ................................................... : SETUP : :.................................................: : # frequencies 297 : : # 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 5.95 -2.69590 ( 0.02%) -1.68698 ( 99.98%) -1.68718 2 6.43 -2.65029 ( 0.03%) -1.66418 ( 99.97%) -1.66445 3 12.12 -2.27453 ( 0.34%) -1.47631 ( 99.66%) -1.47905 4 16.61 -2.08802 ( 1.20%) -1.38302 ( 98.80%) -1.39150 5 23.85 -1.87384 ( 4.92%) -1.27585 ( 95.08%) -1.30528 6 26.42 -1.81332 ( 7.23%) -1.24556 ( 92.77%) -1.28659 7 27.70 -1.78515 ( 8.61%) -1.23146 ( 91.39%) -1.27914 8 32.52 -1.69038 ( 15.18%) -1.18399 ( 84.82%) -1.26084 9 36.99 -1.61416 ( 23.06%) -1.14579 ( 76.94%) -1.25378 10 43.71 -1.51558 ( 36.88%) -1.09635 ( 63.12%) -1.25095 11 50.26 -1.43322 ( 50.52%) -1.05500 ( 49.48%) -1.24608 12 55.33 -1.37657 ( 60.00%) -1.02652 ( 40.00%) -1.23655 13 57.99 -1.34894 ( 64.41%) -1.01261 ( 35.59%) -1.22924 14 65.60 -1.27647 ( 74.76%) -0.97611 ( 25.24%) -1.20067 15 74.88 -1.19880 ( 83.42%) -0.93691 ( 16.58%) -1.15537 16 77.01 -1.18235 ( 84.91%) -0.92859 ( 15.09%) -1.14406 17 79.65 -1.16263 ( 86.56%) -0.91861 ( 13.44%) -1.12983 18 97.17 -1.04658 ( 93.45%) -0.85970 ( 6.55%) -1.03434 19 104.71 -1.00320 ( 95.06%) -0.83758 ( 4.94%) -0.99501 20 119.19 -0.92827 ( 97.00%) -0.79920 ( 3.00%) -0.92439 21 120.54 -0.92178 ( 97.12%) -0.79586 ( 2.88%) -0.91816 22 124.44 -0.90347 ( 97.46%) -0.78644 ( 2.54%) -0.90050 23 126.95 -0.89198 ( 97.65%) -0.78052 ( 2.35%) -0.88937 24 131.38 -0.87232 ( 97.95%) -0.77036 ( 2.05%) -0.87023 25 143.84 -0.82053 ( 98.56%) -0.74350 ( 1.44%) -0.81943 26 146.49 -0.81016 ( 98.66%) -0.73810 ( 1.34%) -0.80920 27 154.88 -0.77860 ( 98.93%) -0.72161 ( 1.07%) -0.77799 28 159.56 -0.76179 ( 99.04%) -0.71280 ( 0.96%) -0.76132 29 163.77 -0.74710 ( 99.14%) -0.70508 ( 0.86%) -0.74674 30 167.43 -0.73468 ( 99.21%) -0.69852 ( 0.79%) -0.73439 31 176.93 -0.70381 ( 99.37%) -0.68218 ( 0.63%) -0.70368 32 179.43 -0.69598 ( 99.40%) -0.67802 ( 0.60%) -0.69587 33 182.47 -0.68664 ( 99.44%) -0.67305 ( 0.56%) -0.68656 34 189.23 -0.66647 ( 99.51%) -0.66227 ( 0.49%) -0.66645 35 196.53 -0.64559 ( 99.58%) -0.65105 ( 0.42%) -0.64561 36 202.58 -0.62895 ( 99.63%) -0.64207 ( 0.37%) -0.62900 37 228.60 -0.56349 ( 99.77%) -0.60628 ( 0.23%) -0.56359 38 238.15 -0.54164 ( 99.81%) -0.59415 ( 0.19%) -0.54174 39 238.75 -0.54031 ( 99.81%) -0.59341 ( 0.19%) -0.54041 40 242.67 -0.53166 ( 99.82%) -0.58858 ( 0.18%) -0.53177 41 243.99 -0.52880 ( 99.82%) -0.58698 ( 0.18%) -0.52891 42 249.54 -0.51694 ( 99.84%) -0.58031 ( 0.16%) -0.51705 43 255.03 -0.50553 ( 99.85%) -0.57387 ( 0.15%) -0.50563 44 270.39 -0.47516 ( 99.88%) -0.55653 ( 0.12%) -0.47525 45 275.44 -0.46566 ( 99.89%) -0.55106 ( 0.11%) -0.46575 46 287.08 -0.44457 ( 99.91%) -0.53879 ( 0.09%) -0.44466 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.336E+25 29959.267 180.997 189.849 ROT 0.858E+08 888.752 2.981 39.283 INT 0.288E+33 30848.019 183.978 229.132 TR 0.230E+29 1481.254 4.968 45.994 TOT 32329.2733 188.9458 275.1260 1151.1274 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.515200E-01 0.849173E+00 0.130721E+00 0.718452E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -155.798455974464 Eh :: ::.................................................:: :: total energy -156.516908068057 Eh :: :: zero point energy 0.797653381263 Eh :: :: G(RRHO) w/o ZPVE -0.079201287670 Eh :: :: G(RRHO) contrib. 0.718452093593 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 -156.516908068057 Eh | | TOTAL ENTHALPY -155.667734710331 Eh | | TOTAL FREE ENERGY -155.798455974464 Eh | | GRADIENT NORM 0.000242250023 Eh/α | | HOMO-LUMO GAP 0.166465744310 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -2- hessian_numhess: Hessian element 297 105 is not symmetric: 9.915455E-03 -6.642388E-04 -1- hessian_numhess: Hessian element 105 297 is not symmetric: -6.642388E-04 9.915455E-03 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:08.277 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 39.072 sec * cpu-time: 0 d, 0 h, 5 min, 5.234 sec * ratio c/w: 7.812 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.104 sec * cpu-time: 0 d, 0 h, 0 min, 0.813 sec * ratio c/w: 7.819 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 6.572 sec * cpu-time: 0 d, 0 h, 0 min, 52.542 sec * ratio c/w: 7.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 32.168 sec * cpu-time: 0 d, 0 h, 4 min, 10.327 sec * ratio c/w: 7.782 speedup