----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:32:55.298 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node067 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 276 : : # atomic orbitals 272 : : # shells 164 : : # electrons 269 : : 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 -145.3137808 -0.145314E+03 0.493E+00 1.08 0.0 T 2 -144.1460807 0.116770E+01 0.606E+00 0.03 1.0 T 3 -146.7804576 -0.263438E+01 0.291E+00 0.98 1.0 T 4 -146.8299158 -0.494581E-01 0.142E+00 0.91 1.0 T 5 -146.8501521 -0.202364E-01 0.997E-01 0.85 1.0 T 6 -146.8567665 -0.661435E-02 0.912E-01 0.84 1.0 T 7 -146.8610048 -0.423831E-02 0.231E-01 0.88 1.0 T 8 -146.8626445 -0.163972E-02 0.108E-01 0.87 1.0 T 9 -146.8629577 -0.313213E-03 0.717E-02 0.87 1.0 T 10 -146.8629959 -0.381968E-04 0.347E-02 0.86 1.0 T 11 -146.8630095 -0.136260E-04 0.141E-02 0.87 1.0 T 12 -146.8630115 -0.193851E-05 0.130E-02 0.87 1.0 T 13 -146.8630120 -0.515677E-06 0.943E-03 0.87 1.0 T 14 -146.8630134 -0.136584E-05 0.434E-03 0.87 2.2 T 15 -146.8630138 -0.482174E-06 0.267E-03 0.87 3.5 T 16 -146.8630139 -0.104045E-06 0.243E-03 0.87 3.8 T 17 -146.8630140 -0.104394E-06 0.105E-03 0.87 8.9 T 18 -146.8630141 -0.299174E-07 0.511E-04 0.87 18.3 T 19 -146.8630141 -0.908858E-08 0.248E-04 0.87 37.8 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0522156 -28.6322 ... ... ... ... 129 2.0000 -0.3698391 -10.0638 130 2.0000 -0.3355402 -9.1305 131 2.0000 -0.3222864 -8.7699 132 2.0000 -0.3212365 -8.7413 133 2.0000 -0.3086018 -8.3975 134 2.0000 -0.2990214 -8.1368 135 1.0000 -0.2280053 -6.2043 (HOMO) 136 -0.1961897 -5.3386 (LUMO) 137 -0.1756052 -4.7785 138 -0.1655087 -4.5037 139 -0.1640588 -4.4643 140 -0.1613164 -4.3896 ... ... ... 272 2.0052841 54.5666 ------------------------------------------------------------- HL-Gap 0.0318156 Eh 0.8657 eV Fermi-level -0.2378054 Eh -6.4710 eV SCC (total) 0 d, 0 h, 0 min, 0.661 sec SCC setup ... 0 min, 0.003 sec ( 0.450%) Dispersion ... 0 min, 0.002 sec ( 0.372%) classical contributions ... 0 min, 0.000 sec ( 0.047%) integral evaluation ... 0 min, 0.021 sec ( 3.237%) iterations ... 0 min, 0.566 sec ( 85.684%) molecular gradient ... 0 min, 0.066 sec ( 9.989%) printout ... 0 min, 0.001 sec ( 0.212%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -145.237679481770 Eh :: :: total w/o Gsasa/hb -145.199444143297 Eh :: :: gradient norm 0.082592125766 Eh/a0 :: :: HOMO-LUMO gap 0.865746096127 eV :: ::.................................................:: :: SCC energy -146.863014080787 Eh :: :: -> isotropic ES 0.107092424628 Eh :: :: -> anisotropic ES 0.033025430376 Eh :: :: -> anisotropic XC 0.084745431630 Eh :: :: -> dispersion -0.155583271972 Eh :: :: -> Gsolv -0.045917828827 Eh :: :: -> Gelec -0.007682490354 Eh :: :: -> Gsasa -0.042759218345 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.614531921636 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 342 : : ANC micro-cycles 20 : : degrees of freedom 336 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0040626271603851E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010102 0.010123 0.010264 0.010282 0.010475 0.010531 0.010609 0.010742 0.010866 0.010935 0.011084 Highest eigenvalues 1.358308 1.374586 1.405457 1.430477 1.434767 1.871350 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -146.8630141 -0.146863E+03 0.128E-04 0.87 0.0 T 2 -146.8630141 -0.208814E-09 0.128E-04 0.87 73.2 T 3 -146.8630141 -0.110049E-09 0.101E-04 0.87 92.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.059 sec * total energy : -145.2376795 Eh change -0.1806256E-08 Eh gradient norm : 0.0825924 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3546647 α lambda -0.1384669E-01 maximum displ.: 0.0869963 α in ANC's #76, #43, #139, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -146.9321553 -0.146932E+03 0.172E-01 0.86 0.0 T 2 -146.9315856 0.569712E-03 0.298E-01 0.86 1.0 T 3 -146.9324642 -0.878542E-03 0.669E-02 0.86 1.0 T 4 -146.9324088 0.553749E-04 0.386E-02 0.86 1.0 T 5 -146.9324680 -0.592342E-04 0.222E-02 0.86 1.0 T 6 -146.9324763 -0.826060E-05 0.918E-03 0.87 1.0 T 7 -146.9324791 -0.282506E-05 0.481E-03 0.86 1.9 T 8 -146.9324796 -0.471281E-06 0.421E-03 0.86 2.2 T 9 -146.9324799 -0.304420E-06 0.340E-03 0.86 2.8 T 10 -146.9324801 -0.249188E-06 0.195E-03 0.86 4.8 T 11 -146.9324803 -0.131101E-06 0.132E-03 0.86 7.1 T 12 -146.9324803 -0.837815E-07 0.889E-04 0.86 10.5 T 13 -146.9324803 -0.676221E-08 0.261E-04 0.86 35.9 T SCC iter. ... 0 min, 0.354 sec gradient ... 0 min, 0.065 sec * total energy : -145.2471275 Eh change -0.9447985E-02 Eh gradient norm : 0.0363348 Eh/α predicted -0.7794960E-02 ( -17.50%) displ. norm : 0.3624562 α lambda -0.5144432E-02 maximum displ.: 0.1092135 α in ANC's #76, #43, #36, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -146.9737714 -0.146974E+03 0.152E-01 0.89 0.0 T 2 -146.9734567 0.314748E-03 0.265E-01 0.90 1.0 T 3 -146.9739866 -0.529893E-03 0.529E-02 0.90 1.0 T 4 -146.9739816 0.491824E-05 0.354E-02 0.89 1.0 T 5 -146.9739946 -0.129657E-04 0.210E-02 0.90 1.0 T 6 -146.9739980 -0.341490E-05 0.825E-03 0.90 1.1 T 7 -146.9739989 -0.862234E-06 0.494E-03 0.90 1.9 T 8 -146.9739992 -0.338386E-06 0.365E-03 0.90 2.6 T 9 -146.9739996 -0.399130E-06 0.244E-03 0.90 3.8 T 10 -146.9739997 -0.108276E-06 0.219E-03 0.90 4.3 T 11 -146.9739999 -0.151663E-06 0.107E-03 0.90 8.8 T 12 -146.9739999 -0.141917E-07 0.635E-04 0.90 14.7 T 13 -146.9739999 -0.182939E-07 0.366E-04 0.90 25.6 T SCC iter. ... 0 min, 0.353 sec gradient ... 0 min, 0.065 sec * total energy : -145.2497673 Eh change -0.2639835E-02 Eh gradient norm : 0.0141909 Eh/α predicted -0.2910141E-02 ( 10.24%) displ. norm : 0.3408061 α lambda -0.2265722E-02 maximum displ.: 0.1039282 α in ANC's #42, #46, #8, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -146.9817238 -0.146982E+03 0.152E-01 0.82 0.0 T 2 -146.9811188 0.604973E-03 0.275E-01 0.82 1.0 T 3 -146.9819617 -0.842916E-03 0.518E-02 0.82 1.0 T 4 -146.9818715 0.901640E-04 0.510E-02 0.82 1.0 T 5 -146.9819709 -0.994012E-04 0.143E-02 0.82 1.0 T 6 -146.9819734 -0.246817E-05 0.564E-03 0.82 1.7 T 7 -146.9819732 0.209707E-06 0.432E-03 0.82 2.2 T 8 -146.9819740 -0.747820E-06 0.329E-03 0.82 2.8 T 9 -146.9819740 -0.873221E-07 0.210E-03 0.82 4.5 T 10 -146.9819741 -0.819967E-07 0.129E-03 0.82 7.3 T 11 -146.9819742 -0.671590E-07 0.718E-04 0.82 13.0 T 12 -146.9819742 -0.305783E-07 0.470E-04 0.82 19.9 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.060 sec * total energy : -145.2499958 Eh change -0.2285377E-03 Eh gradient norm : 0.0202646 Eh/α predicted -0.1264443E-02 ( 453.28%) displ. norm : 0.1621117 α lambda -0.1618611E-02 maximum displ.: 0.0475607 α in ANC's #42, #56, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -146.9715466 -0.146972E+03 0.699E-02 0.86 0.0 T 2 -146.9714550 0.916427E-04 0.114E-01 0.86 1.0 T 3 -146.9715944 -0.139455E-03 0.270E-02 0.86 1.0 T 4 -146.9715818 0.126510E-04 0.245E-02 0.86 1.0 T 5 -146.9715968 -0.149899E-04 0.837E-03 0.86 1.1 T 6 -146.9715974 -0.617347E-06 0.225E-03 0.86 4.2 T 7 -146.9715975 -0.104698E-06 0.147E-03 0.86 6.4 T 8 -146.9715976 -0.856634E-07 0.114E-03 0.86 8.2 T 9 -146.9715976 -0.137059E-07 0.512E-04 0.86 18.3 T 10 -146.9715976 -0.352290E-08 0.247E-04 0.86 37.9 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.058 sec * total energy : -145.2510136 Eh change -0.1017769E-02 Eh gradient norm : 0.0072217 Eh/α predicted -0.8305808E-03 ( -18.39%) displ. norm : 0.2396776 α lambda -0.5487764E-03 maximum displ.: 0.0811206 α in ANC's #11, #9, #16, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -146.9666876 -0.146967E+03 0.339E-02 0.86 0.0 T 2 -146.9666830 0.455025E-05 0.423E-02 0.87 1.0 T 3 -146.9666939 -0.108730E-04 0.184E-02 0.87 1.0 T 4 -146.9666944 -0.488479E-06 0.104E-02 0.87 1.0 T 5 -146.9666951 -0.741460E-06 0.515E-03 0.87 1.8 T 6 -146.9666953 -0.208253E-06 0.991E-04 0.87 9.4 T 7 -146.9666953 -0.219862E-08 0.116E-03 0.87 8.1 T 8 -146.9666953 -0.124501E-07 0.630E-04 0.87 14.9 T SCC iter. ... 0 min, 0.153 sec gradient ... 0 min, 0.058 sec * total energy : -145.2514276 Eh change -0.4139718E-03 Eh gradient norm : 0.0040477 Eh/α predicted -0.2901585E-03 ( -29.91%) displ. norm : 0.4004192 α lambda -0.5625152E-03 maximum displ.: 0.1482850 α in ANC's #11, #9, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -146.9636922 -0.146964E+03 0.503E-02 0.86 0.0 T 2 -146.9636559 0.362627E-04 0.766E-02 0.86 1.0 T 3 -146.9637075 -0.515751E-04 0.232E-02 0.86 1.0 T 4 -146.9637039 0.358731E-05 0.146E-02 0.86 1.0 T 5 -146.9637092 -0.528870E-05 0.426E-03 0.86 2.2 T 6 -146.9637094 -0.235713E-06 0.198E-03 0.86 4.7 T 7 -146.9637094 0.881192E-08 0.206E-03 0.86 4.6 T 8 -146.9637094 -0.385154E-07 0.996E-04 0.86 9.4 T 9 -146.9637095 -0.168140E-07 0.484E-04 0.86 19.4 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.059 sec * total energy : -145.2518382 Eh change -0.4105903E-03 Eh gradient norm : 0.0056693 Eh/α predicted -0.3263902E-03 ( -20.51%) displ. norm : 0.3837398 α lambda -0.3854537E-03 maximum displ.: 0.1530555 α in ANC's #11, #9, #7, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -146.9648666 -0.146965E+03 0.453E-02 0.86 0.0 T 2 -146.9648444 0.221550E-04 0.630E-02 0.86 1.0 T 3 -146.9648743 -0.299106E-04 0.227E-02 0.86 1.0 T 4 -146.9648733 0.105384E-05 0.149E-02 0.85 1.0 T 5 -146.9648762 -0.289871E-05 0.223E-03 0.86 4.2 T 6 -146.9648762 -0.204265E-07 0.181E-03 0.86 5.2 T 7 -146.9648762 -0.176600E-07 0.122E-03 0.86 7.7 T 8 -146.9648762 -0.147239E-07 0.305E-04 0.86 30.7 T 9 -146.9648762 -0.568434E-11 0.296E-04 0.86 31.6 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.060 sec * total energy : -145.2521307 Eh change -0.2925734E-03 Eh gradient norm : 0.0065143 Eh/α predicted -0.2211126E-03 ( -24.42%) displ. norm : 0.3767566 α lambda -0.3309340E-03 maximum displ.: 0.1572433 α in ANC's #11, #9, #7, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -146.9682244 -0.146968E+03 0.425E-02 0.86 0.0 T 2 -146.9682174 0.694692E-05 0.474E-02 0.86 1.0 T 3 -146.9682276 -0.102234E-04 0.250E-02 0.86 1.0 T 4 -146.9682285 -0.850514E-06 0.152E-02 0.86 1.0 T 5 -146.9682301 -0.160748E-05 0.277E-03 0.86 3.4 T 6 -146.9682302 -0.111617E-06 0.116E-03 0.86 8.0 T 7 -146.9682302 0.504849E-08 0.125E-03 0.86 7.5 T 8 -146.9682302 -0.325747E-07 0.480E-04 0.86 19.5 T 9 -146.9682302 -0.801180E-09 0.380E-04 0.86 24.6 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.063 sec * total energy : -145.2523912 Eh change -0.2604131E-03 Eh gradient norm : 0.0052893 Eh/α predicted -0.1889546E-03 ( -27.44%) displ. norm : 0.4047269 α lambda -0.3107892E-03 maximum displ.: 0.1780022 α in ANC's #9, #11, #7, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -146.9712925 -0.146971E+03 0.455E-02 0.87 0.0 T 2 -146.9712882 0.432476E-05 0.489E-02 0.88 1.0 T 3 -146.9712973 -0.910474E-05 0.255E-02 0.87 1.0 T 4 -146.9712977 -0.371333E-06 0.133E-02 0.87 1.0 T 5 -146.9712993 -0.164460E-05 0.471E-03 0.87 2.0 T 6 -146.9712995 -0.211955E-06 0.132E-03 0.87 7.1 T 7 -146.9712995 -0.202742E-07 0.120E-03 0.87 7.8 T 8 -146.9712996 -0.122814E-07 0.942E-04 0.87 9.9 T 9 -146.9712996 -0.156390E-07 0.555E-04 0.87 16.9 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.065 sec * total energy : -145.2526355 Eh change -0.2443620E-03 Eh gradient norm : 0.0035720 Eh/α predicted -0.1808652E-03 ( -25.98%) displ. norm : 0.4310127 α lambda -0.2704624E-03 maximum displ.: 0.1925249 α in ANC's #9, #11, #7, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -146.9722232 -0.146972E+03 0.481E-02 0.89 0.0 T 2 -146.9722130 0.101709E-04 0.578E-02 0.89 1.0 T 3 -146.9722292 -0.161812E-04 0.245E-02 0.89 1.0 T 4 -146.9722289 0.293573E-06 0.167E-02 0.89 1.0 T 5 -146.9722308 -0.190172E-05 0.375E-03 0.89 2.5 T 6 -146.9722310 -0.215464E-06 0.129E-03 0.89 7.2 T 7 -146.9722311 -0.101347E-07 0.140E-03 0.89 6.7 T 8 -146.9722311 -0.195497E-07 0.796E-04 0.89 11.8 T 9 -146.9722311 -0.121415E-07 0.576E-04 0.89 16.3 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.062 sec * total energy : -145.2528512 Eh change -0.2156303E-03 Eh gradient norm : 0.0038486 Eh/α predicted -0.1603550E-03 ( -25.63%) displ. norm : 0.4438786 α lambda -0.2506470E-03 maximum displ.: 0.1989652 α in ANC's #9, #7, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -146.9718777 -0.146972E+03 0.466E-02 0.90 0.0 T 2 -146.9718684 0.924427E-05 0.568E-02 0.91 1.0 T 3 -146.9718823 -0.138095E-04 0.231E-02 0.90 1.0 T 4 -146.9718819 0.368794E-06 0.155E-02 0.90 1.0 T 5 -146.9718835 -0.159702E-05 0.281E-03 0.90 3.3 T 6 -146.9718836 -0.131810E-06 0.110E-03 0.90 8.5 T 7 -146.9718836 -0.302069E-08 0.115E-03 0.90 8.1 T 8 -146.9718836 -0.953801E-08 0.577E-04 0.90 16.2 T 9 -146.9718836 -0.673066E-08 0.324E-04 0.90 28.9 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.059 sec * total energy : -145.2530533 Eh change -0.2021575E-03 Eh gradient norm : 0.0049018 Eh/α predicted -0.1500162E-03 ( -25.79%) displ. norm : 0.4565642 α lambda -0.2461927E-03 maximum displ.: 0.1993785 α in ANC's #9, #7, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -146.9705379 -0.146971E+03 0.441E-02 0.91 0.0 T 2 -146.9705333 0.461930E-05 0.505E-02 0.92 1.0 T 3 -146.9705414 -0.812653E-05 0.226E-02 0.91 1.0 T 4 -146.9705410 0.407870E-06 0.136E-02 0.91 1.0 T 5 -146.9705423 -0.127930E-05 0.346E-03 0.91 2.7 T 6 -146.9705424 -0.115621E-06 0.846E-04 0.91 11.1 T 7 -146.9705424 0.173151E-08 0.938E-04 0.91 10.0 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.066 sec * total energy : -145.2532500 Eh change -0.1966984E-03 Eh gradient norm : 0.0048292 Eh/α predicted -0.1487566E-03 ( -24.37%) displ. norm : 0.4442102 α lambda -0.2147720E-03 maximum displ.: 0.1885155 α in ANC's #9, #7, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -146.9691591 -0.146969E+03 0.402E-02 0.91 0.0 T 2 -146.9691534 0.568010E-05 0.437E-02 0.92 1.0 T 3 -146.9691644 -0.110373E-04 0.234E-02 0.91 1.0 T 4 -146.9691636 0.807105E-06 0.174E-02 0.91 1.0 T 5 -146.9691657 -0.209387E-05 0.430E-03 0.91 2.2 T 6 -146.9691660 -0.259182E-06 0.113E-03 0.91 8.3 T 7 -146.9691660 0.823388E-08 0.136E-03 0.91 6.9 T 8 -146.9691660 -0.342816E-07 0.645E-04 0.91 14.5 T 9 -146.9691660 -0.888841E-08 0.518E-04 0.91 18.1 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.057 sec * total energy : -145.2534134 Eh change -0.1634412E-03 Eh gradient norm : 0.0038047 Eh/α predicted -0.1285767E-03 ( -21.33%) displ. norm : 0.3709686 α lambda -0.1503479E-03 maximum displ.: 0.1534847 α in ANC's #5, #4, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -146.9685984 -0.146969E+03 0.328E-02 0.91 0.0 T 2 -146.9685862 0.121561E-04 0.379E-02 0.91 1.0 T 3 -146.9686060 -0.197581E-04 0.205E-02 0.91 1.0 T 4 -146.9686035 0.246675E-05 0.144E-02 0.91 1.0 T 5 -146.9686074 -0.393208E-05 0.430E-03 0.91 2.2 T 6 -146.9686078 -0.320851E-06 0.133E-03 0.91 7.0 T 7 -146.9686078 -0.716182E-08 0.129E-03 0.91 7.2 T 8 -146.9686078 -0.177885E-07 0.628E-04 0.91 14.9 T 9 -146.9686078 -0.704426E-08 0.550E-04 0.91 17.0 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.057 sec * total energy : -145.2535293 Eh change -0.1158767E-03 Eh gradient norm : 0.0029145 Eh/α predicted -0.8551959E-04 ( -26.20%) displ. norm : 0.3401413 α lambda -0.1296055E-03 maximum displ.: 0.1539145 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -146.9690829 -0.146969E+03 0.302E-02 0.90 0.0 T 2 -146.9690689 0.139147E-04 0.355E-02 0.90 1.0 T 3 -146.9690904 -0.214743E-04 0.194E-02 0.90 1.0 T 4 -146.9690862 0.422173E-05 0.132E-02 0.90 1.0 T 5 -146.9690919 -0.566462E-05 0.425E-03 0.90 2.2 T 6 -146.9690921 -0.284249E-06 0.139E-03 0.90 6.7 T 7 -146.9690921 -0.519057E-08 0.106E-03 0.90 8.9 T 8 -146.9690922 -0.125104E-07 0.494E-04 0.90 19.0 T 9 -146.9690922 0.155580E-09 0.527E-04 0.90 17.8 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.063 sec * total energy : -145.2536329 Eh change -0.1035419E-03 Eh gradient norm : 0.0028903 Eh/α predicted -0.7230062E-04 ( -30.17%) displ. norm : 0.3632954 α lambda -0.1367867E-03 maximum displ.: 0.1762381 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -146.9696313 -0.146970E+03 0.329E-02 0.89 0.0 T 2 -146.9696135 0.177702E-04 0.378E-02 0.90 1.0 T 3 -146.9696394 -0.259050E-04 0.213E-02 0.89 1.0 T 4 -146.9696338 0.556672E-05 0.146E-02 0.89 1.0 T 5 -146.9696415 -0.768954E-05 0.382E-03 0.90 2.5 T 6 -146.9696417 -0.232138E-06 0.164E-03 0.89 5.7 T 7 -146.9696417 -0.766019E-08 0.921E-04 0.89 10.2 T 8 -146.9696418 -0.827279E-08 0.358E-04 0.89 26.1 T SCC iter. ... 0 min, 0.199 sec gradient ... 0 min, 0.063 sec * total energy : -145.2537433 Eh change -0.1104395E-03 Eh gradient norm : 0.0034829 Eh/α predicted -0.7742430E-04 ( -29.89%) displ. norm : 0.3715825 α lambda -0.1451894E-03 maximum displ.: 0.1931085 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -146.9713293 -0.146971E+03 0.331E-02 0.89 0.0 T 2 -146.9713215 0.775801E-05 0.311E-02 0.89 1.0 T 3 -146.9713305 -0.893401E-05 0.238E-02 0.89 1.0 T 4 -146.9713314 -0.974265E-06 0.122E-02 0.89 1.0 T 5 -146.9713348 -0.339899E-05 0.269E-03 0.89 3.5 T 6 -146.9713351 -0.297214E-06 0.132E-03 0.89 7.1 T 7 -146.9713351 -0.783908E-08 0.722E-04 0.89 13.0 T 8 -146.9713351 -0.321012E-08 0.290E-04 0.89 32.3 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.058 sec * total energy : -145.2538569 Eh change -0.1136063E-03 Eh gradient norm : 0.0033245 Eh/α predicted -0.8261912E-04 ( -27.28%) displ. norm : 0.3644588 α lambda -0.1306541E-03 maximum displ.: 0.1948180 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -146.9706626 -0.146971E+03 0.342E-02 0.89 0.0 T 2 -146.9706573 0.531545E-05 0.334E-02 0.89 1.0 T 3 -146.9706644 -0.714449E-05 0.224E-02 0.89 1.0 T 4 -146.9706646 -0.196753E-06 0.126E-02 0.89 1.0 T 5 -146.9706670 -0.244136E-05 0.272E-03 0.89 3.4 T 6 -146.9706673 -0.280010E-06 0.105E-03 0.89 8.9 T 7 -146.9706673 -0.108209E-07 0.100E-03 0.89 9.3 T 8 -146.9706673 -0.988751E-08 0.504E-04 0.89 18.6 T 9 -146.9706674 -0.514552E-08 0.458E-04 0.89 20.4 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.051 sec * total energy : -145.2539543 Eh change -0.9739671E-04 Eh gradient norm : 0.0033572 Eh/α predicted -0.7400609E-04 ( -24.02%) displ. norm : 0.3027362 α lambda -0.1205638E-03 maximum displ.: 0.1687941 α in ANC's #4, #5, #11, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -146.9726750 -0.146973E+03 0.288E-02 0.89 0.0 T 2 -146.9726721 0.286731E-05 0.327E-02 0.89 1.0 T 3 -146.9726771 -0.503832E-05 0.173E-02 0.89 1.0 T 4 -146.9726772 -0.106919E-06 0.797E-03 0.89 1.2 T 5 -146.9726781 -0.857321E-06 0.315E-03 0.89 3.0 T 6 -146.9726783 -0.170720E-06 0.722E-04 0.89 13.0 T 7 -146.9726783 0.134349E-09 0.718E-04 0.89 13.0 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.060 sec * total energy : -145.2540367 Eh change -0.8237460E-04 Eh gradient norm : 0.0029187 Eh/α predicted -0.6580885E-04 ( -20.11%) displ. norm : 0.3030704 α lambda -0.9566443E-04 maximum displ.: 0.1697899 α in ANC's #4, #5, #7, ... * RMSD in coord.: 0.5135624 α energy gain -0.1635720E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0023027786109476E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010096 0.010102 0.010181 0.010262 0.010360 0.010462 0.010550 0.010809 0.010873 0.011007 0.011032 Highest eigenvalues 1.418911 1.421202 1.449349 1.491338 1.503444 1.828190 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -146.9709808 -0.146971E+03 0.284E-02 0.89 0.0 T 2 -146.9709772 0.352866E-05 0.315E-02 0.89 1.0 T 3 -146.9709823 -0.510941E-05 0.173E-02 0.89 1.0 T 4 -146.9709825 -0.177270E-06 0.677E-03 0.89 1.4 T 5 -146.9709834 -0.844212E-06 0.313E-03 0.89 3.0 T 6 -146.9709835 -0.139666E-06 0.772E-04 0.89 12.1 T 7 -146.9709835 0.245902E-08 0.650E-04 0.89 14.4 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.057 sec * total energy : -145.2541089 Eh change -0.7220281E-04 Eh gradient norm : 0.0027065 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0466960 α lambda -0.7415332E-05 maximum displ.: 0.0188392 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -146.9711076 -0.146971E+03 0.607E-03 0.89 0.0 T 2 -146.9711076 -0.542508E-07 0.596E-03 0.89 1.6 T 3 -146.9711078 -0.194753E-06 0.357E-03 0.89 2.6 T 4 -146.9711078 -0.128358E-07 0.205E-03 0.89 4.6 T 5 -146.9711079 -0.347025E-07 0.901E-04 0.89 10.4 T 6 -146.9711079 -0.117589E-07 0.267E-04 0.89 35.1 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.063 sec * total energy : -145.2541418 Eh change -0.3288276E-04 Eh gradient norm : 0.0014542 Eh/α predicted -0.1911558E-04 ( -41.87%) displ. norm : 0.2663074 α lambda -0.1023194E-03 maximum displ.: 0.1122563 α in ANC's #5, #3, #12, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -146.9707639 -0.146971E+03 0.289E-02 0.88 0.0 T 2 -146.9707620 0.185156E-05 0.324E-02 0.87 1.0 T 3 -146.9707688 -0.680530E-05 0.144E-02 0.88 1.0 T 4 -146.9707681 0.739275E-06 0.102E-02 0.88 1.0 T 5 -146.9707695 -0.147960E-05 0.301E-03 0.88 3.1 T 6 -146.9707697 -0.129804E-06 0.166E-03 0.88 5.6 T 7 -146.9707697 -0.323602E-07 0.170E-03 0.88 5.5 T 8 -146.9707698 -0.386724E-07 0.116E-03 0.88 8.1 T 9 -146.9707698 -0.368929E-07 0.663E-04 0.88 14.1 T 10 -146.9707698 0.995493E-08 0.723E-04 0.88 13.0 T SCC iter. ... 0 min, 0.216 sec gradient ... 0 min, 0.064 sec * total energy : -145.2542019 Eh change -0.6009060E-04 Eh gradient norm : 0.0041633 Eh/α predicted -0.5277313E-04 ( -12.18%) displ. norm : 0.0726294 α lambda -0.5055420E-04 maximum displ.: 0.0337942 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -146.9705679 -0.146971E+03 0.184E-02 0.89 0.0 T 2 -146.9705651 0.281510E-05 0.272E-02 0.90 1.0 T 3 -146.9705699 -0.475995E-05 0.786E-03 0.90 1.2 T 4 -146.9705699 -0.859842E-07 0.612E-03 0.90 1.5 T 5 -146.9705701 -0.126202E-06 0.250E-03 0.90 3.7 T 6 -146.9705701 -0.591707E-07 0.537E-04 0.90 17.5 T 7 -146.9705701 -0.841425E-09 0.574E-04 0.90 16.3 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.061 sec * total energy : -145.2542212 Eh change -0.1932398E-04 Eh gradient norm : 0.0035305 Eh/α predicted -0.2541567E-04 ( 31.52%) displ. norm : 0.0477847 α lambda -0.4370187E-04 maximum displ.: 0.0224311 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -146.9707212 -0.146971E+03 0.660E-03 0.89 0.0 T 2 -146.9707215 -0.321026E-06 0.437E-03 0.89 2.1 T 3 -146.9707215 -0.139036E-07 0.529E-03 0.89 1.8 T 4 -146.9707216 -0.113266E-06 0.185E-03 0.89 5.1 T 5 -146.9707217 -0.494960E-07 0.811E-04 0.89 11.5 T 6 -146.9707217 -0.515874E-08 0.361E-04 0.89 26.0 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.066 sec * total energy : -145.2542559 Eh change -0.3472790E-04 Eh gradient norm : 0.0017329 Eh/α predicted -0.2190223E-04 ( -36.93%) displ. norm : 0.2372369 α lambda -0.6501855E-04 maximum displ.: 0.1204095 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -146.9707198 -0.146971E+03 0.230E-02 0.89 0.0 T 2 -146.9707196 0.206923E-06 0.222E-02 0.89 1.0 T 3 -146.9707215 -0.190177E-05 0.152E-02 0.89 1.0 T 4 -146.9707219 -0.431243E-06 0.691E-03 0.89 1.4 T 5 -146.9707226 -0.695845E-06 0.266E-03 0.89 3.5 T 6 -146.9707227 -0.129417E-06 0.120E-03 0.89 7.8 T 7 -146.9707227 -0.164387E-07 0.107E-03 0.89 8.7 T 8 -146.9707228 -0.159415E-07 0.759E-04 0.89 12.3 T 9 -146.9707228 -0.180016E-07 0.542E-04 0.89 17.3 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.057 sec * total energy : -145.2543115 Eh change -0.5555413E-04 Eh gradient norm : 0.0031317 Eh/α predicted -0.3332265E-04 ( -40.02%) displ. norm : 0.1387818 α lambda -0.3411601E-04 maximum displ.: 0.0709173 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -146.9705892 -0.146971E+03 0.111E-02 0.89 0.0 T 2 -146.9705887 0.434397E-06 0.118E-02 0.89 1.0 T 3 -146.9705892 -0.515006E-06 0.701E-03 0.89 1.3 T 4 -146.9705894 -0.123798E-06 0.160E-03 0.89 5.8 T 5 -146.9705894 -0.532713E-07 0.621E-04 0.89 15.1 T 6 -146.9705894 -0.355251E-08 0.319E-04 0.89 29.4 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.057 sec * total energy : -145.2543426 Eh change -0.3117750E-04 Eh gradient norm : 0.0028394 Eh/α predicted -0.1738689E-04 ( -44.23%) displ. norm : 0.3147413 α lambda -0.7977724E-04 maximum displ.: 0.1607122 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -146.9704620 -0.146970E+03 0.250E-02 0.89 0.0 T 2 -146.9704588 0.322889E-05 0.271E-02 0.89 1.0 T 3 -146.9704627 -0.386563E-05 0.162E-02 0.89 1.0 T 4 -146.9704628 -0.148454E-06 0.481E-03 0.89 1.9 T 5 -146.9704637 -0.897682E-06 0.120E-03 0.89 7.8 T 6 -146.9704637 -0.207783E-08 0.723E-04 0.89 13.0 T 7 -146.9704637 -0.896017E-08 0.441E-04 0.89 21.2 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.056 sec * total energy : -145.2544063 Eh change -0.6362597E-04 Eh gradient norm : 0.0012345 Eh/α predicted -0.4384390E-04 ( -31.09%) displ. norm : 0.5239398 α lambda -0.6103338E-04 maximum displ.: 0.2723621 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -146.9698295 -0.146970E+03 0.399E-02 0.89 0.0 T 2 -146.9698209 0.852434E-05 0.421E-02 0.89 1.0 T 3 -146.9698309 -0.996746E-05 0.268E-02 0.89 1.0 T 4 -146.9698302 0.737881E-06 0.887E-03 0.89 1.1 T 5 -146.9698339 -0.376248E-05 0.189E-03 0.89 5.0 T 6 -146.9698339 -0.450456E-08 0.126E-03 0.89 7.4 T 7 -146.9698339 -0.210902E-07 0.608E-04 0.89 15.4 T 8 -146.9698340 -0.365759E-08 0.441E-04 0.89 21.2 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.058 sec * total energy : -145.2544664 Eh change -0.6009240E-04 Eh gradient norm : 0.0019918 Eh/α predicted -0.3424073E-04 ( -43.02%) displ. norm : 0.2468598 α lambda -0.2617888E-04 maximum displ.: 0.1330655 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -146.9705918 -0.146971E+03 0.178E-02 0.89 0.0 T 2 -146.9705906 0.121205E-05 0.169E-02 0.89 1.0 T 3 -146.9705916 -0.957904E-06 0.132E-02 0.89 1.0 T 4 -146.9705920 -0.440423E-06 0.356E-03 0.89 2.6 T 5 -146.9705925 -0.458685E-06 0.796E-04 0.89 11.8 T 6 -146.9705925 0.324226E-08 0.544E-04 0.89 17.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.061 sec * total energy : -145.2544996 Eh change -0.3322823E-04 Eh gradient norm : 0.0015536 Eh/α predicted -0.1344723E-04 ( -59.53%) displ. norm : 0.3190629 α lambda -0.4268034E-04 maximum displ.: 0.1713908 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -146.9715563 -0.146972E+03 0.232E-02 0.88 0.0 T 2 -146.9715554 0.979434E-06 0.181E-02 0.88 1.0 T 3 -146.9715538 0.154766E-05 0.223E-02 0.88 1.0 T 4 -146.9715562 -0.235338E-05 0.429E-03 0.88 2.2 T 5 -146.9715573 -0.109391E-05 0.145E-03 0.88 6.5 T 6 -146.9715573 -0.155231E-07 0.813E-04 0.88 11.5 T 7 -146.9715573 -0.136001E-07 0.544E-04 0.88 17.2 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.059 sec * total energy : -145.2545496 Eh change -0.5001509E-04 Eh gradient norm : 0.0008141 Eh/α predicted -0.2230972E-04 ( -55.39%) displ. norm : 0.3811279 α lambda -0.3974579E-04 maximum displ.: 0.2038032 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -146.9711598 -0.146971E+03 0.287E-02 0.88 0.0 T 2 -146.9711598 0.379600E-09 0.193E-02 0.88 1.0 T 3 -146.9711564 0.342931E-05 0.272E-02 0.88 1.0 T 4 -146.9711605 -0.408434E-05 0.431E-03 0.88 2.2 T 5 -146.9711607 -0.208989E-06 0.185E-03 0.88 5.1 T 6 -146.9711607 -0.234882E-07 0.749E-04 0.88 12.5 T 7 -146.9711607 0.244515E-08 0.538E-04 0.88 17.4 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.060 sec * total energy : -145.2545923 Eh change -0.4267000E-04 Eh gradient norm : 0.0013524 Eh/α predicted -0.2116097E-04 ( -50.41%) displ. norm : 0.3137448 α lambda -0.2621659E-04 maximum displ.: 0.1672702 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -146.9710479 -0.146971E+03 0.242E-02 0.88 0.0 T 2 -146.9710476 0.232625E-06 0.180E-02 0.88 1.0 T 3 -146.9710461 0.156808E-05 0.237E-02 0.88 1.0 T 4 -146.9710482 -0.214078E-05 0.355E-03 0.88 2.6 T 5 -146.9710486 -0.400330E-06 0.127E-03 0.88 7.4 T 6 -146.9710487 -0.472849E-07 0.588E-04 0.88 15.9 T 7 -146.9710487 -0.199219E-08 0.518E-04 0.88 18.1 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.058 sec * total energy : -145.2546203 Eh change -0.2807111E-04 Eh gradient norm : 0.0012947 Eh/α predicted -0.1368376E-04 ( -51.25%) displ. norm : 0.2761151 α lambda -0.2264359E-04 maximum displ.: 0.1451740 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -146.9710135 -0.146971E+03 0.228E-02 0.88 0.0 T 2 -146.9710130 0.528630E-06 0.176E-02 0.88 1.0 T 3 -146.9710119 0.111828E-05 0.205E-02 0.88 1.0 T 4 -146.9710140 -0.216011E-05 0.344E-03 0.88 2.7 T 5 -146.9710143 -0.329324E-06 0.159E-03 0.88 5.9 T 6 -146.9710144 -0.375603E-07 0.523E-04 0.88 17.9 T 7 -146.9710144 0.289759E-09 0.406E-04 0.88 23.0 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.066 sec * total energy : -145.2546460 Eh change -0.2561816E-04 Eh gradient norm : 0.0008784 Eh/α predicted -0.1170910E-04 ( -54.29%) displ. norm : 0.2856494 α lambda -0.2370659E-04 maximum displ.: 0.1466675 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -146.9707373 -0.146971E+03 0.249E-02 0.88 0.0 T 2 -146.9707366 0.780927E-06 0.212E-02 0.88 1.0 T 3 -146.9707366 -0.253613E-07 0.194E-02 0.88 1.0 T 4 -146.9707380 -0.145542E-05 0.383E-03 0.88 2.4 T 5 -146.9707382 -0.205458E-06 0.189E-03 0.88 5.0 T 6 -146.9707383 -0.230460E-07 0.500E-04 0.88 18.7 T 7 -146.9707383 -0.108332E-08 0.609E-04 0.88 15.4 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.069 sec * total energy : -145.2546722 Eh change -0.2620521E-04 Eh gradient norm : 0.0007667 Eh/α predicted -0.1228747E-04 ( -53.11%) displ. norm : 0.2450368 α lambda -0.2157444E-04 maximum displ.: 0.1159203 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -146.9707031 -0.146971E+03 0.241E-02 0.88 0.0 T 2 -146.9707019 0.116600E-05 0.234E-02 0.89 1.0 T 3 -146.9707032 -0.125906E-05 0.163E-02 0.88 1.0 T 4 -146.9707038 -0.618901E-06 0.468E-03 0.88 2.0 T 5 -146.9707040 -0.247267E-06 0.177E-03 0.88 5.3 T 6 -146.9707041 -0.303477E-07 0.471E-04 0.88 19.9 T 7 -146.9707041 -0.669928E-09 0.485E-04 0.88 19.3 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.057 sec * total energy : -145.2546956 Eh change -0.2344405E-04 Eh gradient norm : 0.0010912 Eh/α predicted -0.1107916E-04 ( -52.74%) displ. norm : 0.2037420 α lambda -0.1989568E-04 maximum displ.: 0.0860750 α in ANC's #6, #5, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -146.9707932 -0.146971E+03 0.218E-02 0.88 0.0 T 2 -146.9707922 0.101621E-05 0.204E-02 0.89 1.0 T 3 -146.9707931 -0.883526E-06 0.153E-02 0.88 1.0 T 4 -146.9707936 -0.551754E-06 0.670E-03 0.88 1.4 T 5 -146.9707939 -0.274002E-06 0.115E-03 0.88 8.1 T 6 -146.9707939 -0.172906E-07 0.419E-04 0.88 22.3 T 7 -146.9707939 0.722537E-08 0.559E-04 0.88 16.7 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.064 sec * total energy : -145.2547173 Eh change -0.2168826E-04 Eh gradient norm : 0.0012142 Eh/α predicted -0.1013249E-04 ( -53.28%) displ. norm : 0.1806721 α lambda -0.1733334E-04 maximum displ.: 0.0835512 α in ANC's #6, #5, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -146.9706122 -0.146971E+03 0.200E-02 0.88 0.0 T 2 -146.9706109 0.126486E-05 0.204E-02 0.88 1.0 T 3 -146.9706124 -0.147576E-05 0.133E-02 0.88 1.0 T 4 -146.9706125 -0.994462E-07 0.701E-03 0.88 1.3 T 5 -146.9706129 -0.440291E-06 0.104E-03 0.88 9.0 T 6 -146.9706129 -0.167326E-07 0.495E-04 0.88 18.9 T 7 -146.9706129 -0.144581E-08 0.481E-04 0.88 19.5 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.064 sec * total energy : -145.2547353 Eh change -0.1794936E-04 Eh gradient norm : 0.0008848 Eh/α predicted -0.8795002E-05 ( -51.00%) displ. norm : 0.1238506 α lambda -0.1097674E-04 maximum displ.: 0.0624861 α in ANC's #6, #2, #21, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -146.9708322 -0.146971E+03 0.139E-02 0.88 0.0 T 2 -146.9708310 0.123402E-05 0.147E-02 0.88 1.0 T 3 -146.9708325 -0.153356E-05 0.948E-03 0.88 1.0 T 4 -146.9708322 0.279719E-06 0.529E-03 0.88 1.8 T 5 -146.9708329 -0.657998E-06 0.905E-04 0.88 10.4 T 6 -146.9708329 -0.159694E-07 0.531E-04 0.88 17.6 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.058 sec * total energy : -145.2547467 Eh change -0.1149196E-04 Eh gradient norm : 0.0005617 Eh/α predicted -0.5529481E-05 ( -51.88%) displ. norm : 0.0962122 α lambda -0.7961592E-05 maximum displ.: 0.0491494 α in ANC's #6, #2, #8, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -146.9709487 -0.146971E+03 0.110E-02 0.88 0.0 T 2 -146.9709482 0.476899E-06 0.902E-03 0.88 1.0 T 3 -146.9709482 0.610945E-07 0.970E-03 0.88 1.0 T 4 -146.9709487 -0.519409E-06 0.315E-03 0.88 3.0 T 5 -146.9709490 -0.359689E-06 0.920E-04 0.88 10.2 T 6 -146.9709491 -0.360074E-07 0.515E-04 0.88 18.2 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.059 sec * total energy : -145.2547554 Eh change -0.8625833E-05 Eh gradient norm : 0.0005612 Eh/α predicted -0.4000495E-05 ( -53.62%) displ. norm : 0.1006922 α lambda -0.7597061E-05 maximum displ.: 0.0502950 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -146.9709920 -0.146971E+03 0.122E-02 0.88 0.0 T 2 -146.9709919 0.163609E-06 0.901E-03 0.88 1.0 T 3 -146.9709913 0.510075E-06 0.110E-02 0.88 1.0 T 4 -146.9709921 -0.785263E-06 0.202E-03 0.88 4.6 T 5 -146.9709922 -0.112646E-06 0.102E-03 0.88 9.1 T 6 -146.9709923 -0.210567E-07 0.412E-04 0.88 22.7 T 7 -146.9709923 -0.178159E-08 0.368E-04 0.88 25.4 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.059 sec * total energy : -145.2547640 Eh change -0.8624222E-05 Eh gradient norm : 0.0006765 Eh/α predicted -0.3817486E-05 ( -55.74%) displ. norm : 0.1249277 α lambda -0.8590307E-05 maximum displ.: 0.0633172 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -146.9710192 -0.146971E+03 0.156E-02 0.88 0.0 T 2 -146.9710191 0.119300E-06 0.119E-02 0.88 1.0 T 3 -146.9710187 0.415323E-06 0.135E-02 0.88 1.0 T 4 -146.9710194 -0.756089E-06 0.245E-03 0.88 3.8 T 5 -146.9710195 -0.693271E-07 0.112E-03 0.88 8.3 T 6 -146.9710195 -0.107992E-07 0.298E-04 0.88 31.4 T 7 -146.9710195 -0.646338E-09 0.335E-04 0.88 28.0 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.062 sec * total energy : -145.2547736 Eh change -0.9577296E-05 Eh gradient norm : 0.0006410 Eh/α predicted -0.4327973E-05 ( -54.81%) displ. norm : 0.1274724 α lambda -0.7936632E-05 maximum displ.: 0.0658124 α in ANC's #6, #8, #2, ... * RMSD in coord.: 0.3676840 α energy gain -0.7368868E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0030452867334672E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010086 0.010103 0.010204 0.010283 0.010321 0.010457 0.010564 0.010837 0.010856 0.011013 0.011046 Highest eigenvalues 1.420598 1.421445 1.454572 1.488479 1.504446 1.824019 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -146.9708619 -0.146971E+03 0.163E-02 0.88 0.0 T 2 -146.9708615 0.401087E-06 0.133E-02 0.88 1.0 T 3 -146.9708612 0.285457E-06 0.141E-02 0.88 1.0 T 4 -146.9708621 -0.870435E-06 0.388E-03 0.88 2.4 T 5 -146.9708623 -0.196952E-06 0.955E-04 0.88 9.8 T 6 -146.9708623 -0.136787E-07 0.372E-04 0.88 25.2 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.058 sec * total energy : -145.2547823 Eh change -0.8712129E-05 Eh gradient norm : 0.0005157 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0218729 α lambda -0.3255435E-05 maximum displ.: 0.0094945 α in ANC's #15, #6, #16, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -146.9710273 -0.146971E+03 0.360E-03 0.88 0.0 T 2 -146.9710272 0.349406E-07 0.341E-03 0.88 2.7 T 3 -146.9710273 -0.658639E-07 0.234E-03 0.88 4.0 T 4 -146.9710273 -0.102744E-07 0.142E-03 0.88 6.6 T 5 -146.9710273 -0.206475E-07 0.457E-04 0.88 20.5 T 6 -146.9710273 -0.533089E-08 0.193E-04 0.88 48.6 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.058 sec * total energy : -145.2547863 Eh change -0.3989302E-05 Eh gradient norm : 0.0002893 Eh/α predicted -0.1633260E-05 ( -59.06%) displ. norm : 0.0820865 α lambda -0.8598123E-05 maximum displ.: 0.0358492 α in ANC's #15, #6, #16, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0171068 Eh -10.7347 kcal/mol total RMSD : 0.7494128 a0 0.3966 Å total power (kW/mol): -1.0207698 (step) -3.6326 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 12.364 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.749 sec ( 6.061%) ANC generation ... 0 min, 0.066 sec ( 0.535%) coordinate transformation ... 0 min, 0.004 sec ( 0.034%) single point calculation ... 0 min, 11.495 sec ( 92.973%) optimization log ... 0 min, 0.020 sec ( 0.164%) hessian update ... 0 min, 0.005 sec ( 0.040%) rational function ... 0 min, 0.014 sec ( 0.114%) ================ final structure: ================ 114 xtb: 6.5.1 (b24c23e) N -2.66580145169723 -3.71822948846375 2.68931371026549 C -1.92294369967161 -4.68233065042382 1.90280077320690 C -2.33944640502580 -6.09258529141536 2.30239628929919 N -3.74491729709280 -6.07412603666244 2.66841872267962 C -4.58508135437291 -5.94858006742393 1.49574960456943 C -5.99418273803882 -5.53717033147856 1.90135841183657 N -5.97040751615744 -4.54311394323544 2.95595911368309 Mo -4.14654775134809 -4.33114666162019 3.94948207812361 N -3.12584137566290 -5.70318217663331 5.12469588135796 C -3.39174184811304 -7.09245234436496 4.84741011342281 C -4.08558348722937 -7.22724299625423 3.48325954191984 H -4.03400883120463 -7.56399586401508 5.61709999378581 H -2.46092871848812 -7.68471154185360 4.81753305160750 H -5.16765598594520 -7.23966773655937 3.62493018596996 H -3.78953167237482 -8.16953760288420 2.98996993028154 H -6.48301862219469 -5.15576793904288 0.99030048081659 H -6.56397850697562 -6.43824882754110 2.20049511305890 H -4.16459952109427 -5.16137837306673 0.86504472317670 H -4.61422684074340 -6.88584566629034 0.91130147141106 H -0.83546985898347 -4.60274379942940 2.05767822878216 H -2.09434194550653 -4.53721688412857 0.81978637644839 H -1.76856690814775 -6.38619326699907 3.18203102206680 H -2.13976695618160 -6.81392735224609 1.49223037235375 C -2.46925176853742 -2.34242354477268 2.21950020274497 C -1.01119064414537 -2.02164994075744 1.80182415246360 C 0.05086555211602 -2.14977047057311 2.89382568290283 C 1.42872718777752 -1.78665382050411 2.33579448813615 C 2.55842121739292 -2.05741975895109 3.31421114803124 Cl 2.85565133471472 -3.82044149034964 3.48121796807148 C -2.92436751304599 -1.36461089693550 3.31513419677221 C -2.98659085235212 0.09342282111155 2.86722305167859 C -3.93527094190201 0.24993352557310 1.68364570213777 C -3.51340681434532 -0.66264328831875 0.53799598480569 C -3.39827382247350 -2.11537422775025 0.99328489259669 C -7.32304997022283 -4.23235821326785 3.41762174302172 C -7.85755136685156 -5.36057251550604 4.35828430981568 C -6.98394989538795 -5.58995641138382 5.58812657046794 C -7.13583598685418 -6.98723566910989 6.19221395848967 C -8.52633813060877 -7.20351436943270 6.76712029681655 Cl -8.65266465388825 -8.82668630766337 7.52272539032853 C -7.36636012149633 -2.90287106491679 4.18912615503389 C -7.05365062722982 -1.71015155848028 3.29266407442731 C -8.05475163568160 -1.59952591244700 2.14986430091134 C -8.05371415936949 -2.89997675808088 1.35629622034202 C -8.36749814559647 -4.07414155016280 2.27957399761900 C -2.48736426546054 -5.40852070886817 6.40214589378903 C -3.58820579950626 -5.39513426428464 7.49959813554433 C -3.19880911658790 -4.87170296754242 8.87912974315882 C -4.39087878822811 -4.91367929677866 9.83597528161065 C -4.05828838818209 -4.35827447046254 11.21017104487730 Cl -2.86684739003353 -5.39568415311195 12.06333326995001 C -1.38876435493817 -6.42532415871213 6.79424907919830 C -0.13649341490538 -6.20840964386699 5.95236848700064 C 0.55175470615303 -4.90006736301723 6.35813488899093 C -0.45875407168982 -3.91167836910089 6.94767517334321 C -1.81282149156368 -4.02365814317992 6.25393626715769 H -0.73023420863284 -2.65511356917287 0.95794887288621 H -0.98774991997045 -0.99548688738135 1.43678157006186 H 0.07206079249775 -3.16510051552049 3.29095090537656 H -0.18020262015897 -1.47902065348147 3.72126542852526 H 1.61545880773489 -2.34358369203301 1.41478762500940 H 1.45000911108820 -0.72194221327754 2.09051671006336 H 2.32544950708701 -1.68810899440366 4.31206802299185 H 3.49849658621061 -1.62968797514794 2.96727127644596 H -3.92430522247874 -1.68964504911123 3.61023368209189 H -2.27524012330938 -1.47386614210419 4.18509435530938 H -1.99515578683642 0.45915700501623 2.59526858874300 H -3.33952181119214 0.70701811482406 3.69992352322411 H -3.94700625386763 1.28859807542944 1.34494741811279 H -4.94720164959406 -0.01093070445074 1.99838007936353 H -2.55885874566464 -0.32280057108564 0.13114039679012 H -4.24787070750066 -0.60218720778426 -0.26997011444927 H -3.04812262488633 -2.71680424854683 0.14951150610645 H -4.38933167654753 -2.48689807034979 1.28363166884302 H -8.87374779624634 -5.10085769825035 4.65976354725413 H -7.92016216815650 -6.28800190151794 3.78319717584115 H -7.22128480908506 -4.84942695477581 6.35361952582959 H -5.92878269240640 -5.43800324411430 5.28677102361930 H -6.40073536589426 -7.11279797154947 6.98932513737070 H -6.94026633453391 -7.74818191946391 5.43309726227360 H -9.29376888792809 -7.16687127960752 5.99604935825545 H -8.74892465427117 -6.48043369320544 7.55095816909786 H -6.63444972547751 -2.95399386995904 4.98823417322538 H -8.36123531438991 -2.78352898873620 4.62511342519018 H -7.05586273814297 -0.79120148294110 3.88438628019339 H -6.05042968801203 -1.85835057021044 2.88400875692716 H -7.79711612055082 -0.76064489962816 1.49921889159446 H -9.05459325796294 -1.41726905657508 2.55266376823246 H -7.07059932163490 -3.03416322064807 0.90022076944872 H -8.79578441138848 -2.85660294441951 0.55459749011359 H -8.47163102406975 -4.99642507414433 1.70635645566034 H -9.33582163674708 -3.88799586166390 2.75115840216032 H -4.39576610742628 -4.77558950545896 7.10333339042196 H -3.96239775750858 -6.41709029355979 7.60870093365929 H -2.39554356178788 -5.47391686948924 9.30587235672792 H -2.84967083864693 -3.84243972221522 8.79738995960425 H -4.74792389080359 -5.94067065666170 9.93739274508052 H -5.20518264524190 -4.31148159402359 9.42716460526289 H -3.60549477516715 -3.36982335098088 11.14032031049919 H -4.93788697759272 -4.32328212589949 11.85224460499242 H -1.75275716596791 -7.44831898504818 6.70209612053216 H -1.13004305270324 -6.28360674737487 7.84279781001360 H -0.42418889258679 -6.15893545446775 4.90034628095456 H 0.55363188806713 -7.04813942407123 6.06705216565216 H 1.33352480284212 -5.10126710514189 7.09462555567773 H 1.03535246255667 -4.46261622313729 5.48438671036167 H -0.08041521182532 -2.89298510449878 6.83913891003663 H -0.57426463155555 -4.09662307545705 8.01629620351715 H -2.48561271759994 -3.25591272589226 6.63054049926930 H -1.68687214994557 -3.84825150637617 5.18071191002528 N -4.55613003548622 -3.21448807666884 5.26800722247157 N -4.57011896338701 -2.26973211753180 6.24314863789176 H -5.46526363076766 -2.18402536352634 6.72541230634059 H -4.24898822932668 -1.35649623892605 5.91789469086328 Bond Distances (Angstroems) --------------------------- N1-C2=1.4491 N1-Mo8=2.0387 N1-C24=1.4670 C2-N1=1.4491 C2-C3=1.5238 C2-H20=1.1013 C2-H21=1.1061 C3-C2=1.5238 C3-N4=1.4525 C3-H22=1.0890 C3-H23=1.1030 N4-C3=1.4525 N4-C5=1.4480 N4-Mo8=2.2001 N4-C11=1.4525 C5-N4=1.4480 C5-C6=1.5229 C5-H18=1.0928 C5-H19=1.1049 C6-C5=1.5229 C6-N7=1.4494 C6-H16=1.1020 C6-H17=1.1073 N7-C6=1.4494 N7-Mo8=2.0877 N7-C35=1.4626 Mo8-N1=2.0387 Mo8-N4=2.2001 Mo8-N7=2.0877 Mo8-N9=2.0750 Mo8-N111=1.7757 N9-Mo8=2.0750 N9-C10=1.4414 N9-C46=1.4582 C10-N9=1.4414 C10-C11=1.5364 C10-H12=1.1078 C10-H13=1.1037 C11-N4=1.4525 C11-C10=1.5364 C11-H14=1.0914 C11-H15=1.1040 H12-C10=1.1078 H13-C10=1.1037 H14-C11=1.0914 H15-C11=1.1040 H16-C6=1.1020 H17-C6=1.1073 H18-C5=1.0928 H19-C5=1.1049 H20-C2=1.1013 H21-C2=1.1061 H22-C3=1.0890 H23-C3=1.1030 C24-N1=1.4670 C24-C25=1.5503 C24-C30=1.5374 C24-C34=1.5551 C25-C24=1.5503 C25-C26=1.5287 C25-H57=1.0919 C25-H58=1.0894 C26-C25=1.5287 C26-C27=1.5303 C26-H59=1.0904 C26-H60=1.0899 C27-C26=1.5303 C27-C28=1.5188 C27-H61=1.0924 C27-H62=1.0928 C28-C27=1.5188 C28-Cl29=1.7957 C28-H63=1.0892 C28-H64=1.0895 Cl29-C28=1.7957 C30-C24=1.5374 C30-C31=1.5266 C30-H65=1.0921 C30-H66=1.0909 C31-C30=1.5266 C31-C32=1.5249 C31-H67=1.0912 C31-H68=1.0929 C32-C31=1.5249 C32-C33=1.5242 C32-H69=1.0926 C32-H70=1.0914 C33-C32=1.5242 C33-C34=1.5268 C33-H71=1.0919 C33-H72=1.0936 C34-C24=1.5551 C34-C33=1.5268 C34-H73=1.0937 C34-H74=1.0975 C35-N7=1.4626 C35-C36=1.5631 C35-C41=1.5377 C35-C45=1.5528 C36-C35=1.5631 C36-C37=1.5259 C36-H75=1.0913 C36-H76=1.0931 C37-C36=1.5259 C37-C38=1.5298 C37-H77=1.0912 C37-H78=1.1078 C38-C37=1.5298 C38-C39=1.5201 C38-H79=1.0916 C38-H80=1.0925 C39-C38=1.5201 C39-Cl40=1.7949 C39-H81=1.0885 C39-H82=1.0894 Cl40-C39=1.7949 C41-C35=1.5377 C41-C42=1.5245 C41-H83=1.0848 C41-H84=1.0928 C42-C41=1.5245 C42-C43=1.5233 C42-H85=1.0930 C42-H86=1.0934 C43-C42=1.5233 C43-C44=1.5235 C43-H87=1.0924 C43-H88=1.0932 C44-C43=1.5235 C44-C45=1.5263 C44-H89=1.0920 C44-H90=1.0933 C45-C35=1.5528 C45-C44=1.5263 C45-H91=1.0909 C45-H92=1.0930 C46-N9=1.4582 C46-C47=1.5545 C46-C52=1.5474 C46-C56=1.5475 C47-C46=1.5545 C47-C48=1.5260 C47-H93=1.0923 C47-H94=1.0938 C48-C47=1.5260 C48-C49=1.5292 C48-H95=1.0909 C48-H96=1.0899 C49-C48=1.5292 C49-C50=1.5190 C49-H97=1.0920 C49-H98=1.0922 C50-C49=1.5190 C50-Cl51=1.7954 C50-H99=1.0895 C50-H100=1.0896 Cl51-C50=1.7954 C52-C46=1.5474 C52-C53=1.5245 C52-H101=1.0897 C52-H102=1.0893 C53-C52=1.5245 C53-C54=1.5330 C53-H103=1.0918 C53-H104=1.0930 C54-C53=1.5330 C54-C55=1.5315 C54-H105=1.0927 C54-H106=1.0903 C55-C54=1.5315 C55-C56=1.5256 C55-H107=1.0921 C55-H108=1.0906 C56-C46=1.5475 C56-C55=1.5256 C56-H109=1.0881 C56-H110=1.0947 H57-C25=1.0919 H58-C25=1.0894 H59-C26=1.0904 H60-C26=1.0899 H61-C27=1.0924 H62-C27=1.0928 H63-C28=1.0892 H64-C28=1.0895 H65-C30=1.0921 H66-C30=1.0909 H67-C31=1.0912 H68-C31=1.0929 H69-C32=1.0926 H70-C32=1.0914 H71-C33=1.0919 H72-C33=1.0936 H73-C34=1.0937 H74-C34=1.0975 H75-C36=1.0913 H76-C36=1.0931 H77-C37=1.0912 H78-C37=1.1078 H79-C38=1.0916 H80-C38=1.0925 H81-C39=1.0885 H82-C39=1.0894 H83-C41=1.0848 H84-C41=1.0928 H85-C42=1.0930 H86-C42=1.0934 H87-C43=1.0924 H88-C43=1.0932 H89-C44=1.0920 H90-C44=1.0933 H91-C45=1.0909 H92-C45=1.0930 H93-C47=1.0923 H94-C47=1.0938 H95-C48=1.0909 H96-C48=1.0899 H97-C49=1.0920 H98-C49=1.0922 H99-C50=1.0895 H100-C50=1.0896 H101-C52=1.0897 H102-C52=1.0893 H103-C53=1.0918 H104-C53=1.0930 H105-C54=1.0927 H106-C54=1.0903 H107-C55=1.0921 H108-C55=1.0906 H109-C56=1.0881 H110-C56=1.0947 N111-Mo8=1.7757 N111-N112=1.3578 N112-N111=1.3578 N112-H113=1.0204 N112-H114=1.0212 H113-N112=1.0204 H114-N112=1.0212 C H Rav=1.0935 sigma=0.0052 Rmin=1.0848 Rmax=1.1078 66 C C Rav=1.5325 sigma=0.0118 Rmin=1.5188 Rmax=1.5631 33 N H Rav=1.0208 sigma=0.0004 Rmin=1.0204 Rmax=1.0212 2 N C Rav=1.4534 sigma=0.0075 Rmin=1.4414 Rmax=1.4670 9 N N Rav=1.3578 sigma=0.0000 Rmin=1.3578 Rmax=1.3578 1 Cl C Rav=1.7953 sigma=0.0003 Rmin=1.7949 Rmax=1.7957 3 Mo N Rav=2.0354 sigma=0.1406 Rmin=1.7757 Rmax=2.2001 5 selected bond angles (degree) -------------------- Mo8-N1-C2=120.52 C24-N1-C2=112.42 C24-N1-Mo8=125.25 C3-C2-N1=109.47 H20-C2-N1=112.44 H20-C2-C3=107.45 H21-C2-N1=111.39 H21-C2-C3=109.62 H21-C2-H20=106.33 N4-C3-C2=108.59 H22-C3-C2=108.55 H22-C3-N4=107.89 H23-C3-C2=111.29 H23-C3-N4=111.63 H23-C3-H22=108.79 C5-N4-C3=111.01 Mo8-N4-C3=109.48 Mo8-N4-C5=107.27 C11-N4-C3=110.99 C11-N4-C5=112.77 C11-N4-Mo8=105.04 C6-C5-N4=110.16 H18-C5-N4=107.85 H18-C5-C6=108.37 H19-C5-N4=111.72 H19-C5-C6=110.22 H19-C5-H18=108.42 N7-C6-C5=111.34 H16-C6-C5=106.48 H16-C6-N7=111.80 H17-C6-C5=109.16 H17-C6-N7=111.71 H17-C6-H16=106.06 Mo8-N7-C6=115.48 C35-N7-C6=111.11 C35-N7-Mo8=129.50 N4-Mo8-N1= 75.27 N7-Mo8-N1=111.77 N7-Mo8-N4= 78.58 N9-Mo8-N1=101.05 N9-Mo8-N4= 73.51 N9-Mo8-N7=129.21 N111-Mo8-N1=115.94 N111-Mo8-N4=166.57 N111-Mo8-N7=102.46 N111-Mo8-N9= 96.24 C10-N9-Mo8=115.95 C46-N9-Mo8=125.31 C46-N9-C10=116.36 C11-C10-N9=109.80 H12-C10-N9=112.55 H12-C10-C11=108.53 H13-C10-N9=111.52 H13-C10-C11=108.04 H13-C10-H12=106.22 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=354.23 C3-C2-N1-C24=188.75 H20-C2-N1-Mo8=234.87 H20-C2-N1-C24= 69.40 H21-C2-N1-Mo8=115.63 H21-C2-N1-C24=310.15 N4-C3-C2-N1= 33.23 N4-C3-C2-H20=155.61 N4-C3-C2-H21=270.77 H22-C3-C2-N1=276.19 H22-C3-C2-H20= 38.57 H22-C3-C2-H21=153.72 H23-C3-C2-N1=156.49 H23-C3-C2-H20=278.87 H23-C3-C2-H21= 34.03 C5-N4-C3-C2= 73.70 C5-N4-C3-H22=191.17 C5-N4-C3-H23=310.64 Mo8-N4-C3-C2=315.46 Mo8-N4-C3-H22= 72.92 Mo8-N4-C3-H23=192.40 C11-N4-C3-C2=199.96 C11-N4-C3-H22=317.42 C11-N4-C3-H23= 76.90 C6-C5-N4-C3=196.02 C6-C5-N4-Mo8=315.59 C6-C5-N4-C11= 70.75 H18-C5-N4-C3=314.11 H18-C5-N4-Mo8= 73.68 H18-C5-N4-C11=188.85 H19-C5-N4-C3= 73.16 H19-C5-N4-Mo8=192.73 H19-C5-N4-C11=307.90 N7-C6-C5-N4= 40.52 N7-C6-C5-H18=282.75 N7-C6-C5-H19=164.26 H16-C6-C5-N4=162.63 H16-C6-C5-H18= 44.85 H16-C6-C5-H19=286.36 H17-C6-C5-N4=276.73 H17-C6-C5-H18=158.95 H17-C6-C5-H19= 40.46 Mo8-N7-C6-C5=344.61 Mo8-N7-C6-H16=225.64 Mo8-N7-C6-H17=106.95 C35-N7-C6-C5=184.66 C35-N7-C6-H16= 65.69 C35-N7-C6-H17=307.00 N4-Mo8-N1-C2=345.76 N4-Mo8-N1-C24=149.27 N7-Mo8-N1-C2=274.76 N7-Mo8-N1-C24= 78.27 N9-Mo8-N1-C2= 55.25 N9-Mo8-N1-C24=218.76 N111-Mo8-N1-C2=157.85 N111-Mo8-N1-C24=321.36 N1-Mo8-N4-C3= 32.39 N1-Mo8-N4-C5=271.84 N1-Mo8-N4-C11=151.63 N7-Mo8-N4-C3=148.77 N7-Mo8-N4-C5= 28.23 N7-Mo8-N4-C11=268.01 N9-Mo8-N4-C3=285.86 N9-Mo8-N4-C5=165.32 N9-Mo8-N4-C11= 45.10 N111-Mo8-N4-C3=244.58 N111-Mo8-N4-C5=124.04 N111-Mo8-N4-C11= 3.83 N1-Mo8-N7-C6= 62.18 N1-Mo8-N7-C35=217.70 N4-Mo8-N7-C6=353.29 N4-Mo8-N7-C35=148.80 N9-Mo8-N7-C6=295.88 N9-Mo8-N7-C35= 91.39 N111-Mo8-N7-C6=186.98 N111-Mo8-N7-C35=342.49 C10-N9-Mo8-N1=255.50 C10-N9-Mo8-N4=326.35 C10-N9-Mo8-N7= 25.81 C10-N9-Mo8-N111=137.48 C46-N9-Mo8-N1= 93.72 C46-N9-Mo8-N4=164.57 C46-N9-Mo8-N7=224.04 C46-N9-Mo8-N111=335.71 C11-C10-N9-Mo8= 15.51 C11-C10-N9-C46=178.96 H12-C10-N9-Mo8=254.50 H12-C10-N9-C46= 57.95 H13-C10-N9-Mo8=135.23 H13-C10-N9-C46=298.68 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 276 : : # atomic orbitals 272 : : # shells 164 : : # electrons 269 : : 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 -146.9710273 -0.146971E+03 0.201E-04 0.88 0.0 T 2 -146.9710273 -0.858336E-11 0.344E-04 0.88 27.2 T 3 -146.9710273 -0.520174E-09 0.121E-04 0.88 77.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0546976 -28.6998 ... ... ... ... 129 2.0000 -0.3709779 -10.0948 130 2.0000 -0.3395909 -9.2407 131 2.0000 -0.3316990 -9.0260 132 2.0000 -0.3254656 -8.8564 133 2.0000 -0.3112191 -8.4687 134 2.0000 -0.3059562 -8.3255 135 1.0000 -0.2355560 -6.4098 (HOMO) 136 -0.2032025 -5.5294 (LUMO) 137 -0.1847958 -5.0285 138 -0.1613686 -4.3911 139 -0.1561364 -4.2487 140 -0.1539450 -4.1891 ... ... ... 272 2.0969042 57.0597 ------------------------------------------------------------- HL-Gap 0.0323536 Eh 0.8804 eV Fermi-level -0.2450677 Eh -6.6686 eV SCC (total) 0 d, 0 h, 0 min, 0.157 sec SCC setup ... 0 min, 0.002 sec ( 1.523%) Dispersion ... 0 min, 0.002 sec ( 1.273%) classical contributions ... 0 min, 0.000 sec ( 0.170%) integral evaluation ... 0 min, 0.013 sec ( 8.080%) iterations ... 0 min, 0.083 sec ( 52.757%) molecular gradient ... 0 min, 0.056 sec ( 35.555%) printout ... 0 min, 0.001 sec ( 0.600%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -145.254786273678 Eh :: :: total w/o Gsasa/hb -145.216518501098 Eh :: :: gradient norm 0.000290327208 Eh/a0 :: :: HOMO-LUMO gap 0.880385895511 eV :: ::.................................................:: :: SCC energy -146.971027342869 Eh :: :: -> isotropic ES 0.108596046858 Eh :: :: -> anisotropic ES 0.026572710791 Eh :: :: -> anisotropic XC 0.083524537383 Eh :: :: -> dispersion -0.157579301542 Eh :: :: -> Gsolv -0.046079381128 Eh :: :: -> Gelec -0.007811608548 Eh :: :: -> Gsasa -0.042791652451 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.705435878038 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 : 0.00029 estimated CPU time 59.94 min estimated wall time 5.05 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 12.49 17.36 19.95 20.12 24.95 30.81 eigval : 34.00 38.31 40.28 45.02 53.06 55.31 eigval : 63.53 69.68 76.03 80.37 81.97 88.47 eigval : 93.27 98.53 105.55 109.25 114.46 124.13 eigval : 127.56 136.85 141.54 144.70 154.83 156.32 eigval : 161.33 175.03 181.62 187.08 190.69 209.78 eigval : 212.78 217.98 221.17 228.40 236.19 241.06 eigval : 248.89 253.11 257.94 261.48 276.27 283.84 eigval : 287.77 290.21 298.22 314.04 316.76 321.37 eigval : 331.46 339.91 341.53 352.64 358.82 363.77 eigval : 367.78 370.62 382.12 388.05 414.35 416.20 eigval : 427.61 432.30 436.64 439.92 451.45 462.29 eigval : 467.82 485.05 492.19 498.84 523.43 525.05 eigval : 527.32 537.07 560.89 571.15 576.61 589.31 eigval : 622.40 631.60 648.34 664.13 670.69 732.69 eigval : 751.49 765.87 773.04 777.34 781.83 794.99 eigval : 795.32 796.30 805.61 814.72 816.68 822.74 eigval : 844.35 846.28 857.95 866.01 866.41 874.45 eigval : 884.22 886.56 889.25 900.10 907.06 909.43 eigval : 925.90 936.89 944.26 945.28 949.81 956.25 eigval : 960.50 965.14 968.76 971.24 977.05 984.77 eigval : 985.47 987.81 997.78 1004.32 1007.08 1017.69 eigval : 1019.97 1040.43 1046.53 1049.51 1051.07 1054.20 eigval : 1060.19 1062.37 1068.47 1072.25 1075.27 1076.39 eigval : 1077.18 1086.11 1090.68 1091.30 1094.65 1099.16 eigval : 1101.59 1105.72 1106.50 1107.03 1111.85 1113.29 eigval : 1120.06 1120.89 1122.78 1125.33 1137.19 1145.21 eigval : 1146.03 1151.33 1153.43 1154.81 1160.81 1161.58 eigval : 1163.14 1163.88 1166.28 1169.67 1174.68 1177.63 eigval : 1178.96 1193.33 1205.62 1207.95 1211.25 1216.71 eigval : 1222.98 1226.62 1231.58 1234.71 1236.62 1238.20 eigval : 1243.09 1245.95 1249.36 1250.07 1250.57 1252.99 eigval : 1253.77 1254.63 1256.13 1259.41 1261.84 1264.64 eigval : 1267.87 1270.77 1277.06 1278.13 1287.31 1288.36 eigval : 1294.93 1297.85 1304.26 1307.28 1317.61 1324.32 eigval : 1325.92 1328.11 1334.42 1334.91 1335.66 1337.10 eigval : 1339.35 1340.58 1341.47 1343.53 1344.15 1345.73 eigval : 1346.54 1346.98 1347.29 1350.45 1350.49 1354.34 eigval : 1358.73 1361.70 1363.34 1364.13 1365.92 1367.35 eigval : 1426.91 1427.11 1433.87 1443.10 1449.84 1459.85 eigval : 1460.93 1468.76 1469.64 1470.46 1471.96 1475.59 eigval : 1477.47 1480.01 1480.83 1482.58 1483.05 1483.83 eigval : 1486.01 1489.00 1489.27 1490.71 1493.74 1496.09 eigval : 1497.04 1502.50 1503.95 1506.98 1508.58 1512.15 eigval : 1515.72 1530.54 1532.16 1533.39 2731.51 2740.70 eigval : 2748.61 2760.43 2808.20 2816.29 2825.12 2836.91 eigval : 2841.35 2846.30 2903.39 2937.42 2943.59 2945.53 eigval : 2947.24 2947.29 2948.80 2950.19 2951.21 2953.30 eigval : 2954.29 2955.85 2958.31 2961.13 2962.01 2962.24 eigval : 2964.68 2966.04 2966.42 2967.74 2968.47 2968.80 eigval : 2969.22 2972.55 2973.37 2973.85 2976.35 2977.25 eigval : 2977.52 2978.76 2979.39 2980.01 2981.18 2982.72 eigval : 2983.83 2984.75 2985.10 2985.82 2986.14 2987.19 eigval : 2987.79 2989.10 2990.13 2991.29 2992.15 2992.90 eigval : 2993.43 2998.62 3001.60 3002.62 3005.35 3010.34 eigval : 3010.81 3014.57 3015.67 3067.32 3203.18 3224.43 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0546975 -28.6998 ... ... ... ... 123 2.0000 -0.4029074 -10.9637 124 2.0000 -0.3989272 -10.8554 125 2.0000 -0.3943782 -10.7316 126 2.0000 -0.3901985 -10.6178 127 2.0000 -0.3878140 -10.5530 128 2.0000 -0.3808233 -10.3627 129 2.0000 -0.3709776 -10.0948 130 2.0000 -0.3395908 -9.2407 131 2.0000 -0.3316988 -9.0260 132 2.0000 -0.3254653 -8.8564 133 2.0000 -0.3112191 -8.4687 134 2.0000 -0.3059560 -8.3255 135 1.0000 -0.2355559 -6.4098 (HOMO) 136 -0.2032023 -5.5294 (LUMO) 137 -0.1847956 -5.0285 138 -0.1613671 -4.3910 139 -0.1561401 -4.2488 140 -0.1539433 -4.1890 141 -0.1417826 -3.8581 142 -0.0746407 -2.0311 143 -0.0063472 -0.1727 144 0.0146386 0.3983 145 0.0160208 0.4359 146 0.0189721 0.5163 ... ... ... 272 2.0969044 57.0597 ------------------------------------------------------------- HL-Gap 0.0323536 Eh 0.8804 eV Fermi-level -0.2450675 Eh -6.6686 eV # Z covCN q C6AA α(0) 1 7 N 2.672 -0.307 27.909 7.846 2 6 C 3.800 0.039 19.924 6.355 3 6 C 3.840 0.005 20.472 6.437 4 7 N 3.547 -0.087 22.926 7.111 5 6 C 3.858 0.008 20.397 6.423 6 6 C 3.818 0.039 19.911 6.350 7 7 N 2.662 -0.312 28.032 7.863 8 42 Mo 4.796 0.403 370.256 39.576 9 7 N 2.671 -0.309 27.942 7.851 10 6 C 3.814 0.034 19.989 6.363 11 6 C 3.884 0.005 20.450 6.429 12 1 H 0.922 0.010 2.896 2.661 13 1 H 0.923 0.014 2.825 2.629 14 1 H 0.924 0.058 2.219 2.330 15 1 H 0.923 0.022 2.710 2.574 16 1 H 0.923 0.020 2.729 2.584 17 1 H 0.922 0.002 3.025 2.720 18 1 H 0.924 0.061 2.186 2.312 19 1 H 0.922 0.019 2.751 2.594 20 1 H 0.923 0.023 2.694 2.567 21 1 H 0.922 0.001 3.035 2.724 22 1 H 0.925 0.070 2.088 2.260 23 1 H 0.923 0.018 2.766 2.601 24 6 C 3.867 0.084 19.140 6.221 25 6 C 3.806 -0.069 21.809 6.648 26 6 C 3.801 -0.056 21.584 6.615 27 6 C 3.828 -0.062 21.674 6.624 28 6 C 3.713 0.033 20.151 6.414 29 17 Cl 0.912 -0.244 106.881 15.816 30 6 C 3.818 -0.082 22.053 6.683 31 6 C 3.803 -0.059 21.637 6.622 32 6 C 3.805 -0.061 21.667 6.627 33 6 C 3.803 -0.056 21.587 6.615 34 6 C 3.808 -0.059 21.634 6.621 35 6 C 3.855 0.085 19.137 6.222 36 6 C 3.805 -0.072 21.869 6.657 37 6 C 3.800 -0.074 21.914 6.665 38 6 C 3.827 -0.057 21.583 6.610 39 6 C 3.714 0.032 20.152 6.414 40 17 Cl 0.914 -0.246 106.936 15.820 41 6 C 3.814 -0.078 21.970 6.671 42 6 C 3.806 -0.055 21.551 6.609 43 6 C 3.806 -0.056 21.581 6.613 44 6 C 3.805 -0.050 21.470 6.596 45 6 C 3.812 -0.063 21.700 6.631 46 6 C 3.857 0.088 19.090 6.214 47 6 C 3.805 -0.078 21.990 6.676 48 6 C 3.801 -0.061 21.664 6.627 49 6 C 3.826 -0.063 21.689 6.627 50 6 C 3.713 0.032 20.161 6.416 51 17 Cl 0.911 -0.246 106.955 15.822 52 6 C 3.808 -0.063 21.711 6.633 53 6 C 3.803 -0.048 21.429 6.590 54 6 C 3.804 -0.056 21.580 6.613 55 6 C 3.802 -0.058 21.613 6.619 56 6 C 3.814 -0.085 22.118 6.694 57 1 H 0.924 0.025 2.662 2.552 58 1 H 0.925 0.043 2.405 2.425 59 1 H 0.924 0.042 2.420 2.433 60 1 H 0.925 0.042 2.416 2.431 61 1 H 0.924 0.051 2.307 2.375 62 1 H 0.924 0.055 2.259 2.350 63 1 H 0.925 0.072 2.065 2.247 64 1 H 0.925 0.067 2.115 2.274 65 1 H 0.925 0.082 1.958 2.188 66 1 H 0.924 0.048 2.351 2.398 67 1 H 0.924 0.039 2.464 2.455 68 1 H 0.924 0.030 2.589 2.516 69 1 H 0.924 0.031 2.571 2.507 70 1 H 0.924 0.036 2.504 2.475 71 1 H 0.924 0.032 2.555 2.499 72 1 H 0.924 0.028 2.614 2.529 73 1 H 0.924 0.015 2.813 2.623 74 1 H 0.924 0.041 2.429 2.438 75 1 H 0.924 0.029 2.603 2.523 76 1 H 0.924 0.025 2.664 2.553 77 1 H 0.924 0.041 2.433 2.439 78 1 H 0.940 0.096 1.822 2.110 79 1 H 0.924 0.052 2.296 2.369 80 1 H 0.924 0.043 2.406 2.426 81 1 H 0.925 0.071 2.077 2.254 82 1 H 0.925 0.071 2.072 2.251 83 1 H 0.925 0.071 2.075 2.253 84 1 H 0.924 0.028 2.612 2.527 85 1 H 0.924 0.026 2.637 2.540 86 1 H 0.924 0.051 2.308 2.376 87 1 H 0.924 0.029 2.606 2.525 88 1 H 0.924 0.032 2.562 2.503 89 1 H 0.924 0.032 2.558 2.501 90 1 H 0.924 0.025 2.659 2.550 91 1 H 0.924 0.019 2.743 2.590 92 1 H 0.924 0.030 2.589 2.516 93 1 H 0.924 0.066 2.135 2.285 94 1 H 0.924 0.021 2.720 2.579 95 1 H 0.924 0.039 2.464 2.455 96 1 H 0.925 0.045 2.378 2.412 97 1 H 0.924 0.051 2.310 2.377 98 1 H 0.924 0.055 2.260 2.351 99 1 H 0.925 0.072 2.069 2.249 100 1 H 0.925 0.068 2.109 2.271 101 1 H 0.925 0.020 2.735 2.586 102 1 H 0.925 0.037 2.495 2.470 103 1 H 0.924 0.026 2.638 2.540 104 1 H 0.924 0.018 2.766 2.601 105 1 H 0.924 0.022 2.703 2.571 106 1 H 0.924 0.031 2.571 2.507 107 1 H 0.924 0.029 2.607 2.525 108 1 H 0.924 0.033 2.542 2.493 109 1 H 0.925 0.067 2.115 2.274 110 1 H 0.924 0.081 1.972 2.196 111 7 N 1.836 -0.345 29.805 8.090 112 7 N 2.714 -0.209 25.556 7.508 113 1 H 0.860 0.143 1.452 1.888 114 1 H 0.860 0.151 1.396 1.851 Mol. C6AA /au·bohr⁶ : 123726.594076 Mol. C8AA /au·bohr⁸ : 3254193.169386 Mol. α(0) /au : 534.307105 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 3.215 -- 2 C 1.013 24 C 0.987 8 Mo 0.957 2 6 C 3.988 -- 1 N 1.013 3 C 0.987 20 H 0.951 21 H 0.950 3 6 C 3.976 -- 2 C 0.987 4 N 0.979 23 H 0.966 22 H 0.949 4 7 N 3.425 -- 5 C 0.985 11 C 0.984 3 C 0.979 8 Mo 0.331 5 6 C 3.980 -- 6 C 0.986 4 N 0.985 19 H 0.963 18 H 0.950 6 6 C 3.993 -- 7 N 1.018 5 C 0.986 16 H 0.952 17 H 0.945 7 7 N 3.179 -- 6 C 1.018 35 C 1.002 8 Mo 0.917 8 42 Mo 6.246 -- 111 N 1.822 1 N 0.957 7 N 0.917 9 N 0.881 4 N 0.331 112 N 0.194 9 7 N 3.131 -- 10 C 1.023 46 C 0.995 8 Mo 0.881 10 6 C 3.994 -- 9 N 1.023 11 C 0.980 13 H 0.953 12 H 0.949 11 6 C 3.979 -- 4 N 0.984 10 C 0.980 15 H 0.966 14 H 0.950 12 1 H 0.995 -- 10 C 0.949 13 1 H 0.998 -- 10 C 0.953 14 1 H 0.997 -- 11 C 0.950 15 1 H 0.997 -- 11 C 0.966 16 1 H 0.998 -- 6 C 0.952 17 1 H 0.997 -- 6 C 0.945 18 1 H 0.996 -- 5 C 0.950 19 1 H 0.998 -- 5 C 0.963 20 1 H 0.998 -- 2 C 0.951 21 1 H 0.999 -- 2 C 0.950 22 1 H 0.995 -- 3 C 0.949 23 1 H 0.998 -- 3 C 0.966 24 6 C 3.981 -- 1 N 0.987 30 C 0.974 25 C 0.971 34 C 0.957 25 6 C 3.993 -- 26 C 1.007 57 H 0.972 24 C 0.971 58 H 0.966 26 6 C 3.995 -- 25 C 1.007 27 C 1.005 60 H 0.973 59 H 0.967 27 6 C 3.991 -- 28 C 1.018 26 C 1.005 61 H 0.973 62 H 0.966 28 6 C 3.922 -- 27 C 1.018 64 H 0.979 63 H 0.978 29 Cl 0.929 29 17 Cl 0.978 -- 28 C 0.929 30 6 C 3.990 -- 31 C 1.007 24 C 0.974 66 H 0.958 65 H 0.911 31 6 C 3.997 -- 32 C 1.009 30 C 1.007 68 H 0.976 67 H 0.972 32 6 C 3.998 -- 33 C 1.009 31 C 1.009 69 H 0.977 70 H 0.974 33 6 C 3.997 -- 32 C 1.009 34 C 1.008 72 H 0.976 71 H 0.974 34 6 C 3.991 -- 33 C 1.008 73 H 0.971 24 C 0.957 74 H 0.948 35 6 C 3.983 -- 7 N 1.002 41 C 0.975 45 C 0.968 36 C 0.950 36 6 C 3.990 -- 37 C 1.009 75 H 0.975 76 H 0.968 35 C 0.950 37 6 C 3.977 -- 36 C 1.009 38 C 0.998 77 H 0.973 78 H 0.884 38 6 C 3.991 -- 39 C 1.015 37 C 0.998 80 H 0.973 79 H 0.973 39 6 C 3.918 -- 38 C 1.015 82 H 0.978 81 H 0.978 40 Cl 0.929 40 17 Cl 0.971 -- 39 C 0.929 41 6 C 3.993 -- 42 C 1.006 35 C 0.975 84 H 0.975 83 H 0.932 42 6 C 3.995 -- 43 C 1.009 41 C 1.006 85 H 0.977 86 H 0.945 43 6 C 3.998 -- 42 C 1.009 44 C 1.009 87 H 0.977 88 H 0.976 44 6 C 3.998 -- 43 C 1.009 45 C 1.008 90 H 0.977 89 H 0.971 45 6 C 3.994 -- 44 C 1.008 92 H 0.974 91 H 0.973 35 C 0.968 46 6 C 3.981 -- 9 N 0.995 52 C 0.972 56 C 0.970 47 C 0.956 47 6 C 3.986 -- 48 C 1.008 94 H 0.971 46 C 0.956 93 H 0.944 48 6 C 3.995 -- 47 C 1.008 49 C 1.004 96 H 0.973 95 H 0.970 49 6 C 3.991 -- 50 C 1.018 48 C 1.004 97 H 0.975 98 H 0.965 50 6 C 3.923 -- 49 C 1.018 100 H 0.979 99 H 0.978 51 Cl 0.928 51 17 Cl 0.973 -- 50 C 0.928 52 6 C 3.993 -- 53 C 1.009 46 C 0.972 101 H 0.971 102 H 0.968 53 6 C 3.998 -- 52 C 1.009 54 C 1.004 104 H 0.980 103 H 0.971 54 6 C 3.997 -- 55 C 1.005 53 C 1.004 105 H 0.982 106 H 0.978 55 6 C 3.997 -- 56 C 1.009 54 C 1.005 107 H 0.978 108 H 0.975 56 6 C 3.988 -- 55 C 1.009 46 C 0.970 109 H 0.953 110 H 0.927 57 1 H 0.999 -- 25 C 0.972 58 1 H 0.998 -- 25 C 0.966 59 1 H 0.998 -- 26 C 0.967 60 1 H 0.998 -- 26 C 0.973 61 1 H 0.997 -- 27 C 0.973 62 1 H 0.997 -- 27 C 0.966 63 1 H 0.995 -- 28 C 0.978 64 1 H 0.995 -- 28 C 0.979 65 1 H 0.994 -- 30 C 0.911 66 1 H 0.997 -- 30 C 0.958 67 1 H 0.997 -- 31 C 0.972 68 1 H 0.999 -- 31 C 0.976 69 1 H 0.998 -- 32 C 0.977 70 1 H 0.999 -- 32 C 0.974 71 1 H 0.998 -- 33 C 0.974 72 1 H 0.998 -- 33 C 0.976 73 1 H 1.000 -- 34 C 0.971 74 1 H 0.997 -- 34 C 0.948 75 1 H 0.998 -- 36 C 0.975 76 1 H 0.999 -- 36 C 0.968 77 1 H 0.998 -- 37 C 0.973 78 1 H 0.990 -- 37 C 0.884 79 1 H 0.997 -- 38 C 0.973 80 1 H 0.998 -- 38 C 0.973 81 1 H 0.995 -- 39 C 0.978 82 1 H 0.995 -- 39 C 0.978 83 1 H 0.995 -- 41 C 0.932 84 1 H 0.998 -- 41 C 0.975 85 1 H 0.999 -- 42 C 0.977 86 1 H 0.997 -- 42 C 0.945 87 1 H 0.999 -- 43 C 0.977 88 1 H 0.998 -- 43 C 0.976 89 1 H 0.999 -- 44 C 0.971 90 1 H 0.999 -- 44 C 0.977 91 1 H 1.000 -- 45 C 0.973 92 1 H 0.998 -- 45 C 0.974 93 1 H 0.995 -- 47 C 0.944 94 1 H 0.999 -- 47 C 0.971 95 1 H 0.998 -- 48 C 0.970 96 1 H 0.998 -- 48 C 0.973 97 1 H 0.997 -- 49 C 0.975 98 1 H 0.997 -- 49 C 0.965 99 1 H 0.995 -- 50 C 0.978 100 1 H 0.995 -- 50 C 0.979 101 1 H 1.000 -- 52 C 0.971 102 1 H 0.997 -- 52 C 0.968 103 1 H 0.999 -- 53 C 0.971 104 1 H 0.999 -- 53 C 0.980 105 1 H 0.999 -- 54 C 0.982 106 1 H 0.999 -- 54 C 0.978 107 1 H 0.999 -- 55 C 0.978 108 1 H 0.997 -- 55 C 0.975 109 1 H 0.995 -- 56 C 0.953 110 1 H 0.993 -- 56 C 0.927 111 7 N 3.154 -- 8 Mo 1.822 112 N 1.111 112 7 N 3.215 -- 111 N 1.111 113 H 0.939 114 H 0.931 8 Mo 0.194 113 1 H 0.975 -- 112 N 0.939 114 1 H 0.968 -- 112 N 0.931 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.578 2.745 -1.778 full: -0.716 1.708 -2.429 7.765 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 43.252 -20.315 -19.978 2.941 80.372 -23.274 q+dip: 43.805 -7.017 -1.909 5.247 79.264 -41.896 full: 42.849 -7.585 -0.197 6.259 78.262 -42.652 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 787.2852839 center of mass at/Å : -3.7430489 -4.3278686 4.6833697 moments of inertia/u·Å² : 0.8324126E+04 0.1008752E+05 0.1442507E+05 rotational constants/cm⁻¹ : 0.2025153E-02 0.1671137E-02 0.1168634E-02 * 108 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4491141 2 6 C 3 6 C 1.5238011 3 6 C 4 7 N 1.4524676 4 7 N 5 6 C 1.4480299 5 6 C 6 6 C 1.5229391 6 6 C 7 7 N 1.4494469 1 7 N 8 42 Mo 2.0387011 (max) 9 7 N 10 6 C 1.4414099 4 7 N 11 6 C 1.4524800 10 6 C 11 6 C 1.5363893 10 6 C 12 1 H 1.1078280 10 6 C 13 1 H 1.1036652 11 6 C 14 1 H 1.0913781 11 6 C 15 1 H 1.1040383 6 6 C 16 1 H 1.1020232 6 6 C 17 1 H 1.1072907 5 6 C 18 1 H 1.0928313 5 6 C 19 1 H 1.1049417 2 6 C 20 1 H 1.1013268 2 6 C 21 1 H 1.1060541 3 6 C 22 1 H 1.0889750 3 6 C 23 1 H 1.1029847 1 7 N 24 6 C 1.4670375 25 6 C 26 6 C 1.5286746 26 6 C 27 6 C 1.5302796 27 6 C 28 6 C 1.5188227 28 6 C 29 17 Cl 1.7956846 24 6 C 30 6 C 1.5374206 30 6 C 31 6 C 1.5265513 31 6 C 32 6 C 1.5249083 32 6 C 33 6 C 1.5242308 33 6 C 34 6 C 1.5267518 7 7 N 35 6 C 1.4626495 36 6 C 37 6 C 1.5258797 37 6 C 38 6 C 1.5298303 38 6 C 39 6 C 1.5201284 39 6 C 40 17 Cl 1.7948775 35 6 C 41 6 C 1.5377358 41 6 C 42 6 C 1.5244710 42 6 C 43 6 C 1.5232968 43 6 C 44 6 C 1.5234580 44 6 C 45 6 C 1.5262915 9 7 N 46 6 C 1.4582035 47 6 C 48 6 C 1.5260138 48 6 C 49 6 C 1.5291651 49 6 C 50 6 C 1.5190475 50 6 C 51 17 Cl 1.7954489 52 6 C 53 6 C 1.5244664 53 6 C 54 6 C 1.5330009 54 6 C 55 6 C 1.5315348 55 6 C 56 6 C 1.5255531 25 6 C 57 1 H 1.0919425 25 6 C 58 1 H 1.0894110 26 6 C 59 1 H 1.0904371 26 6 C 60 1 H 1.0899333 27 6 C 61 1 H 1.0923797 27 6 C 62 1 H 1.0928061 28 6 C 63 1 H 1.0892129 28 6 C 64 1 H 1.0895245 30 6 C 65 1 H 1.0920653 30 6 C 66 1 H 1.0909326 31 6 C 67 1 H 1.0911757 31 6 C 68 1 H 1.0929088 32 6 C 69 1 H 1.0925560 32 6 C 70 1 H 1.0913807 33 6 C 71 1 H 1.0918731 33 6 C 72 1 H 1.0935729 34 6 C 73 1 H 1.0937448 34 6 C 74 1 H 1.0975095 36 6 C 75 1 H 1.0913281 36 6 C 76 1 H 1.0930557 37 6 C 77 1 H 1.0911881 37 6 C 78 1 H 1.1078280 38 6 C 79 1 H 1.0915701 38 6 C 80 1 H 1.0924949 39 6 C 81 1 H 1.0885051 39 6 C 82 1 H 1.0894000 41 6 C 83 1 H 1.0848411 41 6 C 84 1 H 1.0927508 42 6 C 85 1 H 1.0929819 42 6 C 86 1 H 1.0933502 43 6 C 87 1 H 1.0924455 43 6 C 88 1 H 1.0932285 44 6 C 89 1 H 1.0920283 44 6 C 90 1 H 1.0932843 45 6 C 91 1 H 1.0908846 45 6 C 92 1 H 1.0930200 47 6 C 93 1 H 1.0922524 47 6 C 94 1 H 1.0937629 48 6 C 95 1 H 1.0908742 48 6 C 96 1 H 1.0899367 49 6 C 97 1 H 1.0920065 49 6 C 98 1 H 1.0921810 50 6 C 99 1 H 1.0894664 50 6 C 100 1 H 1.0895764 52 6 C 101 1 H 1.0897255 52 6 C 102 1 H 1.0892544 53 6 C 103 1 H 1.0917726 53 6 C 104 1 H 1.0929646 54 6 C 105 1 H 1.0927326 54 6 C 106 1 H 1.0902598 55 6 C 107 1 H 1.0920882 55 6 C 108 1 H 1.0906413 56 6 C 109 1 H 1.0880772 56 6 C 110 1 H 1.0947335 8 42 Mo 111 7 N 1.7757233 112 7 N 113 1 H 1.0203960 (min) 112 7 N 114 1 H 1.0212321 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 66 1.0935333 1.1078280 1.0848411 6 C 6 C 26 1.5269478 1.5377358 1.5188227 1 H 7 N 2 1.0208141 1.0212321 1.0203960 6 C 7 N 9 1.4534265 1.4670375 1.4414099 6 C 17 Cl 3 1.7953370 1.7956846 1.7948775 7 N 42 Mo 2 1.9072122 2.0387011 1.7757233 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 12.49 17.36 19.95 20.12 24.95 30.81 eigval : 34.00 38.31 40.28 45.02 53.06 55.31 eigval : 63.53 69.68 76.03 80.37 81.97 88.47 eigval : 93.27 98.53 105.55 109.25 114.46 124.13 eigval : 127.56 136.85 141.54 144.70 154.83 156.32 eigval : 161.33 175.03 181.62 187.08 190.69 209.78 eigval : 212.78 217.98 221.17 228.40 236.19 241.06 eigval : 248.89 253.11 257.94 261.48 276.27 283.84 eigval : 287.77 290.21 298.22 314.04 316.76 321.37 eigval : 331.46 339.91 341.53 352.64 358.82 363.77 eigval : 367.78 370.62 382.12 388.05 414.35 416.20 eigval : 427.61 432.30 436.64 439.92 451.45 462.29 eigval : 467.82 485.05 492.19 498.84 523.43 525.05 eigval : 527.32 537.07 560.89 571.15 576.61 589.31 eigval : 622.40 631.60 648.34 664.13 670.69 732.69 eigval : 751.49 765.87 773.04 777.34 781.83 794.99 eigval : 795.32 796.30 805.61 814.72 816.68 822.74 eigval : 844.35 846.28 857.95 866.01 866.41 874.45 eigval : 884.22 886.56 889.25 900.10 907.06 909.43 eigval : 925.90 936.89 944.26 945.28 949.81 956.25 eigval : 960.50 965.14 968.76 971.24 977.05 984.77 eigval : 985.47 987.81 997.78 1004.32 1007.08 1017.69 eigval : 1019.97 1040.43 1046.53 1049.51 1051.07 1054.20 eigval : 1060.19 1062.37 1068.47 1072.25 1075.27 1076.39 eigval : 1077.18 1086.11 1090.68 1091.30 1094.65 1099.16 eigval : 1101.59 1105.72 1106.50 1107.03 1111.85 1113.29 eigval : 1120.06 1120.89 1122.78 1125.33 1137.19 1145.21 eigval : 1146.03 1151.33 1153.43 1154.81 1160.81 1161.58 eigval : 1163.14 1163.88 1166.28 1169.67 1174.68 1177.63 eigval : 1178.96 1193.33 1205.62 1207.95 1211.25 1216.71 eigval : 1222.98 1226.62 1231.58 1234.71 1236.62 1238.20 eigval : 1243.09 1245.95 1249.36 1250.07 1250.57 1252.99 eigval : 1253.77 1254.63 1256.13 1259.41 1261.84 1264.64 eigval : 1267.87 1270.77 1277.06 1278.13 1287.31 1288.36 eigval : 1294.93 1297.85 1304.26 1307.28 1317.61 1324.32 eigval : 1325.92 1328.11 1334.42 1334.91 1335.66 1337.10 eigval : 1339.35 1340.58 1341.47 1343.53 1344.15 1345.73 eigval : 1346.54 1346.98 1347.29 1350.45 1350.49 1354.34 eigval : 1358.73 1361.70 1363.34 1364.13 1365.92 1367.35 eigval : 1426.91 1427.11 1433.87 1443.10 1449.84 1459.85 eigval : 1460.93 1468.76 1469.64 1470.46 1471.96 1475.59 eigval : 1477.47 1480.01 1480.83 1482.58 1483.05 1483.83 eigval : 1486.01 1489.00 1489.27 1490.71 1493.74 1496.09 eigval : 1497.04 1502.50 1503.95 1506.98 1508.58 1512.15 eigval : 1515.72 1530.54 1532.16 1533.39 2731.51 2740.70 eigval : 2748.61 2760.43 2808.20 2816.29 2825.12 2836.91 eigval : 2841.35 2846.30 2903.39 2937.42 2943.59 2945.53 eigval : 2947.24 2947.29 2948.80 2950.19 2951.21 2953.30 eigval : 2954.29 2955.85 2958.31 2961.13 2962.01 2962.24 eigval : 2964.68 2966.04 2966.42 2967.74 2968.47 2968.80 eigval : 2969.22 2972.55 2973.37 2973.85 2976.35 2977.25 eigval : 2977.52 2978.76 2979.39 2980.01 2981.18 2982.72 eigval : 2983.83 2984.75 2985.10 2985.82 2986.14 2987.19 eigval : 2987.79 2989.10 2990.13 2991.29 2992.15 2992.90 eigval : 2993.43 2998.62 3001.60 3002.62 3005.35 3010.34 eigval : 3010.81 3014.57 3015.67 3067.32 3203.18 3224.43 reduced masses (amu) 1: 22.75 2: 24.62 3: 20.23 4: 20.78 5: 21.99 6: 20.34 7: 25.64 8: 28.46 9: 20.51 10: 21.53 11: 22.17 12: 17.81 13: 18.49 14: 17.96 15: 20.51 16: 17.86 17: 16.70 18: 15.50 19: 9.60 20: 16.92 21: 15.58 22: 19.37 23: 17.13 24: 13.20 25: 15.00 26: 15.95 27: 18.08 28: 12.30 29: 16.17 30: 15.40 31: 16.17 32: 15.92 33: 8.98 34: 9.18 35: 12.09 36: 10.49 37: 10.76 38: 23.69 39: 27.97 40: 14.42 41: 19.38 42: 29.40 43: 16.02 44: 10.34 45: 11.06 46: 12.37 47: 14.95 48: 12.04 49: 11.44 50: 10.23 51: 12.76 52: 10.22 53: 9.63 54: 11.25 55: 7.99 56: 9.43 57: 10.43 58: 12.27 59: 10.79 60: 18.87 61: 11.10 62: 13.02 63: 10.02 64: 11.73 65: 8.88 66: 9.72 67: 11.01 68: 9.21 69: 9.07 70: 9.16 71: 14.23 72: 10.80 73: 11.15 74: 10.94 75: 12.80 76: 9.83 77: 9.94 78: 9.21 79: 9.15 80: 9.22 81: 9.24 82: 9.07 83: 9.59 84: 9.08 85: 8.27 86: 8.95 87: 25.15 88: 16.80 89: 7.26 90: 9.05 91: 8.60 92: 9.33 93: 9.56 94: 15.72 95: 15.85 96: 13.65 97: 5.49 98: 9.02 99: 3.72 100: 4.70 101: 3.10 102: 7.35 103: 7.83 104: 4.27 105: 5.27 106: 5.06 107: 5.73 108: 4.29 109: 4.96 110: 5.50 111: 5.33 112: 5.35 113: 5.37 114: 5.76 115: 5.30 116: 5.44 117: 5.34 118: 7.88 119: 8.03 120: 8.29 121: 7.18 122: 7.18 123: 7.58 124: 6.12 125: 5.81 126: 7.27 127: 6.87 128: 7.44 129: 6.97 130: 7.25 131: 7.44 132: 7.23 133: 6.16 134: 7.61 135: 8.02 136: 8.25 137: 8.46 138: 8.33 139: 8.35 140: 7.78 141: 9.14 142: 6.47 143: 6.17 144: 5.59 145: 7.35 146: 7.12 147: 7.36 148: 6.56 149: 4.54 150: 6.12 151: 5.57 152: 6.00 153: 7.24 154: 7.19 155: 7.91 156: 6.01 157: 6.68 158: 6.94 159: 5.37 160: 6.70 161: 6.23 162: 6.75 163: 8.74 164: 8.63 165: 8.01 166: 8.47 167: 5.29 168: 5.86 169: 5.70 170: 6.17 171: 5.79 172: 6.81 173: 5.45 174: 5.38 175: 7.16 176: 6.31 177: 7.49 178: 6.76 179: 5.92 180: 5.18 181: 5.95 182: 5.22 183: 4.06 184: 4.95 185: 5.32 186: 4.66 187: 4.42 188: 3.24 189: 4.18 190: 3.43 191: 4.49 192: 3.73 193: 3.86 194: 3.60 195: 3.63 196: 3.94 197: 3.34 198: 3.71 199: 4.12 200: 3.45 201: 3.97 202: 4.00 203: 5.78 204: 4.38 205: 3.64 206: 2.57 207: 3.70 208: 3.52 209: 3.16 210: 3.24 211: 4.70 212: 4.94 213: 9.08 214: 6.91 215: 4.96 216: 4.55 217: 4.57 218: 4.29 219: 4.00 220: 4.84 221: 4.48 222: 4.51 223: 4.10 224: 4.05 225: 4.33 226: 4.54 227: 4.52 228: 4.91 229: 4.41 230: 4.66 231: 4.43 232: 4.67 233: 5.02 234: 4.82 235: 4.72 236: 4.51 237: 4.63 238: 4.60 239: 4.21 240: 4.83 241: 2.00 242: 1.98 243: 2.00 244: 1.98 245: 1.97 246: 1.95 247: 1.93 248: 1.95 249: 1.97 250: 1.91 251: 1.88 252: 1.87 253: 1.91 254: 1.89 255: 1.91 256: 1.90 257: 1.90 258: 1.91 259: 1.94 260: 1.94 261: 1.86 262: 1.89 263: 1.94 264: 1.98 265: 1.95 266: 1.93 267: 1.93 268: 1.82 269: 1.90 270: 1.89 271: 1.86 272: 1.81 273: 1.79 274: 1.80 275: 1.88 276: 1.75 277: 1.81 278: 1.84 279: 1.49 280: 1.71 281: 1.70 282: 1.70 283: 1.54 284: 1.53 285: 1.80 286: 1.76 287: 1.67 288: 1.78 289: 1.87 290: 1.88 291: 1.92 292: 1.86 293: 1.89 294: 1.91 295: 1.84 296: 1.88 297: 1.68 298: 1.78 299: 1.91 300: 1.92 301: 1.82 302: 1.85 303: 1.82 304: 1.77 305: 1.82 306: 1.89 307: 1.71 308: 1.56 309: 1.56 310: 1.58 311: 1.66 312: 1.61 313: 1.65 314: 1.69 315: 1.59 316: 1.74 317: 1.71 318: 1.59 319: 1.51 320: 1.64 321: 1.59 322: 1.79 323: 1.62 324: 1.55 325: 1.77 326: 1.81 327: 1.85 328: 1.85 329: 1.71 330: 1.86 331: 1.59 332: 1.80 333: 1.67 334: 1.65 335: 1.56 336: 1.60 337: 1.69 338: 1.53 339: 1.70 340: 1.70 341: 1.58 342: 1.94 IR intensities (km·mol⁻¹) 1: 0.20 2: 0.04 3: 0.03 4: 0.34 5: 0.07 6: 0.30 7: 0.11 8: 0.55 9: 0.82 10: 0.07 11: 0.94 12: 1.69 13: 0.31 14: 0.52 15: 1.68 16: 0.51 17: 2.40 18: 1.40 19: 1.92 20: 0.59 21: 1.75 22: 0.34 23: 1.28 24: 1.47 25: 2.64 26: 2.70 27: 1.91 28: 3.16 29: 1.50 30: 6.61 31: 0.99 32: 1.19 33: 0.64 34: 0.69 35: 1.49 36: 2.12 37: 1.01 38: 3.87 39: 8.61 40: 1.31 41: 5.73 42: 3.16 43: 4.77 44: 1.74 45: 3.70 46: 6.96 47: 8.18 48: 0.34 49: 0.85 50: 6.56 51: 5.85 52: 7.94 53: 9.05 54: 9.24 55: 2.27 56: 3.41 57: 10.33 58: 76.18 59: 2.25 60: 36.10 61: 3.04 62: 22.80 63: 33.08 64: 11.81 65: 0.36 66: 6.54 67: 18.23 68: 5.36 69: 10.47 70: 5.98 71: 39.08 72: 6.57 73: 21.73 74: 19.79 75: 20.34 76: 1.39 77: 6.39 78: 8.02 79: 9.77 80: 0.24 81: 4.87 82: 9.08 83: 20.95 84: 3.35 85: 12.05 86: 17.05 87: 98.76 88: 78.69 89: 1.66 90: 4.08 91: 1.06 92: 0.18 93: 1.05 94: 0.78 95: 0.89 96: 2.16 97:497.40 98: 3.05 99: 11.36 100: 21.03 101: 22.83 102: 11.86 103: 9.56 104: 6.25 105: 2.01 106: 3.99 107: 26.91 108: 7.07 109: 3.89 110: 1.80 111: 10.75 112: 14.39 113: 2.86 114: 4.00 115: 1.30 116: 3.27 117: 4.06 118: 0.82 119: 5.97 120: 0.26 121: 19.24 122: 11.36 123: 13.81 124: 10.56 125: 12.93 126: 14.27 127: 11.03 128: 22.10 129: 18.19 130: 6.42 131: 11.60 132: 35.09 133: 2.16 134: 53.73 135:101.48 136: 10.34 137: 16.98 138: 8.62 139: 3.53 140: 8.20 141: 10.80 142: 1.52 143: 0.79 144: 3.66 145: 20.69 146: 1.36 147: 17.94 148: 9.31 149: 7.03 150: 5.04 151: 0.07 152: 5.67 153: 0.56 154: 1.70 155: 3.31 156: 3.49 157: 8.39 158: 10.43 159: 1.59 160: 3.28 161: 4.85 162: 2.28 163: 13.75 164: 22.26 165: 9.17 166: 30.67 167: 10.92 168: 15.94 169: 1.53 170: 11.98 171: 41.71 172: 7.64 173: 10.83 174: 9.48 175: 13.70 176: 39.19 177: 7.18 178: 36.16 179: 11.24 180: 13.67 181: 18.64 182: 9.78 183: 0.36 184: 11.12 185: 4.80 186: 20.00 187: 10.32 188: 13.78 189: 10.86 190: 3.26 191: 2.64 192: 9.05 193: 20.48 194: 7.51 195: 10.48 196: 15.32 197: 1.43 198: 1.38 199: 4.98 200: 5.92 201: 13.61 202: 14.98 203: 3.34 204: 9.09 205: 13.21 206: 15.99 207: 7.51 208: 21.00 209: 3.61 210: 3.16 211: 21.55 212: 12.81 213: 70.24 214: 57.99 215: 8.32 216: 2.51 217: 4.13 218: 12.50 219: 15.37 220: 34.28 221: 12.02 222: 15.40 223: 3.40 224: 8.37 225: 4.13 226: 2.50 227: 23.22 228: 6.94 229: 4.07 230: 1.83 231: 2.00 232: 6.38 233: 4.31 234: 3.04 235: 5.47 236: 2.86 237: 9.65 238: 3.19 239: 13.24 240: 4.72 241: 1.47 242: 3.59 243: 0.87 244: 7.62 245: 1.62 246: 1.33 247: 0.16 248: 4.02 249: 3.69 250: 1.03 251: 1.85 252: 4.01 253: 6.21 254: 0.32 255: 3.08 256: 0.55 257: 1.69 258: 2.82 259: 3.22 260: 2.52 261: 2.37 262: 0.30 263: 6.22 264: 0.55 265: 0.85 266: 0.88 267: 1.56 268: 5.27 269: 10.88 270: 13.42 271: 7.86 272: 12.30 273: 7.53 274: 4.43 275:127.94 276: 8.48 277:142.30 278:115.54 279:161.20 280: 89.79 281:235.68 282:210.02 283:285.51 284:328.08 285: 71.85 286: 28.17 287: 46.34 288: 72.03 289: 15.47 290: 66.78 291: 12.17 292: 42.32 293:124.82 294: 22.98 295: 16.17 296: 32.08 297:111.86 298:136.22 299: 38.70 300: 73.75 301: 41.86 302: 11.76 303:107.27 304: 28.47 305: 55.99 306: 13.08 307: 21.71 308: 94.75 309:151.35 310: 37.66 311: 4.43 312: 59.83 313:159.24 314: 53.41 315: 38.56 316: 9.12 317: 39.05 318: 80.50 319: 12.42 320: 26.24 321: 46.85 322: 46.28 323:249.93 324: 19.76 325: 78.01 326: 29.03 327: 68.33 328: 16.17 329: 93.07 330: 57.56 331:145.76 332: 30.53 333: 78.62 334: 44.69 335: 26.66 336:105.29 337: 91.71 338: 99.13 339: 33.23 340: 8.43 341: 7.03 342: 7.90 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 336 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 12.49 -2.25673 ( 0.39%) -1.46740 ( 99.61%) -1.47047 2 17.36 -2.06178 ( 1.43%) -1.36990 ( 98.57%) -1.37981 3 19.95 -1.97955 ( 2.47%) -1.32876 ( 97.53%) -1.34483 4 20.12 -1.97444 ( 2.56%) -1.32620 ( 97.44%) -1.34276 5 24.95 -1.84707 ( 5.84%) -1.26245 ( 94.16%) -1.29659 6 30.81 -1.72237 ( 12.59%) -1.20001 ( 87.41%) -1.26580 7 34.00 -1.66404 ( 17.61%) -1.17079 ( 82.39%) -1.25767 8 38.31 -1.59351 ( 25.63%) -1.13544 ( 74.37%) -1.25284 9 40.28 -1.56383 ( 29.64%) -1.12055 ( 70.36%) -1.25195 10 45.02 -1.49815 ( 39.67%) -1.08760 ( 60.33%) -1.25045 11 53.06 -1.40124 ( 55.92%) -1.03892 ( 44.08%) -1.24153 12 55.31 -1.37687 ( 59.95%) -1.02667 ( 40.05%) -1.23661 13 63.53 -1.29530 ( 72.27%) -0.98560 ( 27.73%) -1.20942 14 69.68 -1.24099 ( 79.05%) -0.95821 ( 20.95%) -1.18174 15 76.03 -1.18984 ( 84.24%) -0.93238 ( 15.76%) -1.14928 16 80.37 -1.15738 ( 86.97%) -0.91595 ( 13.03%) -1.12593 17 81.97 -1.14585 ( 87.84%) -0.91011 ( 12.16%) -1.11718 18 88.47 -1.10125 ( 90.74%) -0.88750 ( 9.26%) -1.08146 19 93.27 -1.07046 ( 92.37%) -0.87185 ( 7.63%) -1.05530 20 98.53 -1.03851 ( 93.78%) -0.85559 ( 6.22%) -1.02713 21 105.55 -0.99856 ( 95.21%) -0.83521 ( 4.79%) -0.99073 22 109.25 -0.97856 ( 95.80%) -0.82499 ( 4.20%) -0.97211 23 114.46 -0.95166 ( 96.49%) -0.81121 ( 3.51%) -0.94672 24 124.13 -0.90491 ( 97.43%) -0.78718 ( 2.57%) -0.90189 25 127.56 -0.88924 ( 97.69%) -0.77910 ( 2.31%) -0.88670 26 136.85 -0.84896 ( 98.25%) -0.75827 ( 1.75%) -0.84737 27 141.54 -0.82975 ( 98.47%) -0.74830 ( 1.53%) -0.82850 28 144.70 -0.81718 ( 98.59%) -0.74176 ( 1.41%) -0.81612 29 154.83 -0.77878 ( 98.92%) -0.72171 ( 1.08%) -0.77816 30 156.32 -0.77336 ( 98.96%) -0.71887 ( 1.04%) -0.77280 31 161.33 -0.75557 ( 99.09%) -0.70953 ( 0.91%) -0.75515 32 175.03 -0.70982 ( 99.34%) -0.68537 ( 0.66%) -0.70965 33 181.62 -0.68923 ( 99.43%) -0.67442 ( 0.57%) -0.68914 34 187.08 -0.67279 ( 99.49%) -0.66565 ( 0.51%) -0.67275 35 190.69 -0.66223 ( 99.53%) -0.65999 ( 0.47%) -0.66222 36 209.78 -0.60990 ( 99.68%) -0.63173 ( 0.32%) -0.60997 37 212.78 -0.60216 ( 99.70%) -0.62751 ( 0.30%) -0.60224 38 217.98 -0.58907 ( 99.72%) -0.62036 ( 0.28%) -0.58916 39 221.17 -0.58125 ( 99.74%) -0.61607 ( 0.26%) -0.58134 40 228.40 -0.56395 ( 99.77%) -0.60653 ( 0.23%) -0.56404 41 236.19 -0.54603 ( 99.80%) -0.59660 ( 0.20%) -0.54613 42 241.06 -0.53519 ( 99.82%) -0.59055 ( 0.18%) -0.53529 43 248.89 -0.51832 ( 99.84%) -0.58109 ( 0.16%) -0.51842 44 253.11 -0.50949 ( 99.85%) -0.57611 ( 0.15%) -0.50959 45 257.94 -0.49961 ( 99.86%) -0.57051 ( 0.14%) -0.49971 46 261.48 -0.49251 ( 99.87%) -0.56647 ( 0.13%) -0.49261 47 276.27 -0.46412 ( 99.89%) -0.55017 ( 0.11%) -0.46422 48 283.84 -0.45032 ( 99.90%) -0.54215 ( 0.10%) -0.45041 49 287.77 -0.44336 ( 99.91%) -0.53808 ( 0.09%) -0.44344 50 290.21 -0.43909 ( 99.91%) -0.53558 ( 0.09%) -0.43918 51 298.22 -0.42541 ( 99.92%) -0.52751 ( 0.08%) -0.42549 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.111E+25 30521.706 181.971 193.386 ROT 0.841E+08 888.752 2.981 39.243 INT 0.933E+32 31410.458 184.952 232.629 TR 0.214E+29 1481.254 4.968 45.848 TOT 32891.7122 189.9204 278.4770 1165.1476 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.524163E-01 0.105188E+01 0.132313E+00 0.919568E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -144.335218537671 Eh :: ::.................................................:: :: total energy -145.254786272087 Eh :: :: zero point energy 0.999464849537 Eh :: :: G(RRHO) w/o ZPVE -0.079897115121 Eh :: :: G(RRHO) contrib. 0.919567734416 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -145.254786272087 Eh | | TOTAL ENTHALPY -144.202905142686 Eh | | TOTAL FREE ENERGY -144.335218537671 Eh | | GRADIENT NORM 0.000290879228 Eh/α | | HOMO-LUMO GAP 0.880386327145 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:33.956 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 38.658 sec * cpu-time: 0 d, 0 h, 6 min, 53.723 sec * ratio c/w: 10.702 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.662 sec * cpu-time: 0 d, 0 h, 0 min, 4.729 sec * ratio c/w: 7.142 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 12.530 sec * cpu-time: 0 d, 0 h, 1 min, 50.663 sec * ratio c/w: 8.832 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 25.132 sec * cpu-time: 0 d, 0 h, 4 min, 55.701 sec * ratio c/w: 11.766 speedup