----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:49:39.868 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node312 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 258 : : # atomic orbitals 254 : : # shells 146 : : # electrons 251 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -137.7003828 -0.137700E+03 0.540E-05 0.15 0.0 T 2 -137.7003828 -0.744649E-11 0.702E-05 0.15 145.3 T 3 -137.7003828 -0.138130E-10 0.425E-05 0.15 240.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0534218 -28.6651 ... ... ... ... 120 2.0000 -0.3850644 -10.4781 121 2.0000 -0.3462449 -9.4218 122 2.0000 -0.3383133 -9.2060 123 2.0000 -0.3346147 -9.1053 124 2.0000 -0.3224671 -8.7748 125 2.0000 -0.3135016 -8.5308 126 0.9404 -0.2442465 -6.6463 (HOMO) 127 0.0536 -0.2388977 -6.5007 (LUMO) 128 0.0044 -0.2364777 -6.4349 129 0.0015 -0.2354685 -6.4074 130 0.0000 -0.2267240 -6.1695 131 -0.2240526 -6.0968 ... ... ... 254 1.5502011 42.1831 ------------------------------------------------------------- HL-Gap 0.0053489 Eh 0.1455 eV Fermi-level -0.2602496 Eh -7.0818 eV SCC (total) 0 d, 0 h, 0 min, 0.130 sec SCC setup ... 0 min, 0.004 sec ( 3.212%) Dispersion ... 0 min, 0.003 sec ( 2.297%) classical contributions ... 0 min, 0.000 sec ( 0.249%) integral evaluation ... 0 min, 0.014 sec ( 10.691%) iterations ... 0 min, 0.047 sec ( 35.829%) molecular gradient ... 0 min, 0.061 sec ( 46.426%) printout ... 0 min, 0.002 sec ( 1.265%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.986655978076 Eh :: :: total w/o Gsasa/hb -135.941746507228 Eh :: :: gradient norm 0.066935737526 Eh/a0 :: :: HOMO-LUMO gap 0.145549790135 eV :: ::.................................................:: :: SCC energy -137.700382833086 Eh :: :: -> isotropic ES 0.097706769800 Eh :: :: -> anisotropic ES 0.022567517777 Eh :: :: -> anisotropic XC 0.084632555096 Eh :: :: -> dispersion -0.133480546918 Eh :: :: -> Gsolv -0.052889918958 Eh :: :: -> Gelec -0.007980448110 Eh :: :: -> Gsasa -0.049433350720 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.708253081719 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000004 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 288 : : ANC micro-cycles 20 : : degrees of freedom 282 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9570671791170840E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010031 0.010080 0.010093 0.010169 0.010235 0.010355 0.010402 0.010594 0.010611 0.010820 0.010884 Highest eigenvalues 1.884721 1.885122 1.885843 1.948635 1.949600 1.950542 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -137.7003828 -0.137700E+03 0.781E-05 0.15 0.0 T 2 -137.7003828 0.289739E-08 0.371E-04 0.15 27.5 T 3 -137.7003828 -0.301591E-08 0.306E-05 0.15 333.6 T SCC iter. ... 0 min, 0.039 sec gradient ... 0 min, 0.060 sec * total energy : -135.9866560 Eh change -0.2987122E-10 Eh gradient norm : 0.0669356 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3463881 α lambda -0.1408949E-01 maximum displ.: 0.0921372 α in ANC's #78, #74, #72, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -137.7790847 -0.137779E+03 0.424E-01 0.08 0.0 T 2 -137.7580534 0.210313E-01 0.127E+00 0.69 1.0 T 3 -137.7793844 -0.213309E-01 0.437E-01 0.40 1.0 T 4 -137.7860002 -0.661583E-02 0.970E-02 0.18 1.0 T 5 -137.7858730 0.127150E-03 0.120E-01 0.12 1.0 T 6 -137.7848061 0.106694E-02 0.198E-01 0.10 1.0 T 7 -137.7860884 -0.128232E-02 0.537E-02 0.17 1.0 T 8 -137.7861812 -0.927414E-04 0.314E-02 0.15 1.0 T 9 -137.7861330 0.481782E-04 0.499E-02 0.16 1.0 T 10 -137.7862109 -0.779618E-04 0.491E-03 0.14 2.1 T 11 -137.7862116 -0.683729E-06 0.388E-03 0.14 2.6 T 12 -137.7862072 0.442739E-05 0.118E-02 0.14 1.0 T 13 -137.7862116 -0.443633E-05 0.404E-03 0.14 2.5 T 14 -137.7862117 -0.367556E-07 0.479E-03 0.14 2.1 T 15 -137.7862121 -0.379608E-06 0.207E-03 0.14 4.9 T 16 -137.7862122 -0.189135E-06 0.503E-04 0.14 20.3 T 17 -137.7862122 0.704131E-08 0.577E-04 0.14 17.7 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.060 sec * total energy : -135.9963309 Eh change -0.9674918E-02 Eh gradient norm : 0.0259938 Eh/α predicted -0.7890746E-02 ( -18.44%) displ. norm : 0.3467421 α lambda -0.4608714E-02 maximum displ.: 0.1006054 α in ANC's #22, #78, #74, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -137.8057048 -0.137806E+03 0.818E-01 0.04 0.0 T 2 -137.7463774 0.593274E-01 0.239E+00 0.92 1.0 T 3 -137.8120807 -0.657033E-01 0.759E-01 0.60 1.0 T 4 -137.8245905 -0.125098E-01 0.498E-01 0.32 1.0 T 5 -137.8285250 -0.393452E-02 0.288E-01 0.24 1.0 T 6 -137.8311069 -0.258197E-02 0.366E-02 0.14 1.0 T 7 -137.8308230 0.283975E-03 0.102E-01 0.14 1.0 T 8 -137.8310329 -0.209945E-03 0.588E-02 0.12 1.0 T 9 -137.8311443 -0.111429E-03 0.170E-02 0.13 1.0 T 10 -137.8311533 -0.894574E-05 0.483E-03 0.13 2.1 T 11 -137.8311521 0.122197E-05 0.586E-03 0.13 1.7 T 12 -137.8311533 -0.119718E-05 0.497E-03 0.13 2.1 T 13 -137.8311537 -0.464377E-06 0.389E-03 0.13 2.6 T 14 -137.8311534 0.295110E-06 0.479E-03 0.13 2.1 T 15 -137.8311542 -0.736464E-06 0.158E-03 0.13 6.4 T 16 -137.8311541 0.674827E-07 0.267E-03 0.13 3.8 T 17 -137.8311543 -0.199394E-06 0.848E-04 0.13 12.0 T 18 -137.8311543 -0.216678E-07 0.361E-04 0.13 28.3 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.060 sec * total energy : -135.9990552 Eh change -0.2724282E-02 Eh gradient norm : 0.0101370 Eh/α predicted -0.2583097E-02 ( -5.18%) displ. norm : 0.2941458 α lambda -0.1444600E-02 maximum displ.: 0.1057775 α in ANC's #22, #42, #12, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -137.8358037 -0.137836E+03 0.178E-01 0.11 0.0 T 2 -137.8265830 0.922073E-02 0.697E-01 0.32 1.0 T 3 -137.8351379 -0.855494E-02 0.213E-01 0.19 1.0 T 4 -137.8352066 -0.686823E-04 0.215E-01 0.09 1.0 T 5 -137.8367912 -0.158457E-02 0.662E-02 0.14 1.0 T 6 -137.8368251 -0.338844E-04 0.218E-02 0.13 1.0 T 7 -137.8368333 -0.820315E-05 0.150E-02 0.13 1.0 T 8 -137.8368371 -0.379298E-05 0.918E-03 0.13 1.1 T 9 -137.8368385 -0.141798E-05 0.569E-03 0.13 1.8 T 10 -137.8368390 -0.512035E-06 0.395E-03 0.13 2.6 T 11 -137.8368395 -0.496286E-06 0.825E-04 0.13 12.4 T 12 -137.8368395 -0.915233E-08 0.790E-04 0.13 12.9 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.060 sec * total energy : -135.9996094 Eh change -0.5542413E-03 Eh gradient norm : 0.0129657 Eh/α predicted -0.7848342E-03 ( 41.61%) displ. norm : 0.2861761 α lambda -0.1242342E-02 maximum displ.: 0.1105498 α in ANC's #22, #14, #12, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -137.8268589 -0.137827E+03 0.426E-01 0.07 0.0 T 2 -137.7972938 0.295651E-01 0.150E+00 0.64 1.0 T 3 -137.8233183 -0.260245E-01 0.552E-01 0.34 1.0 T 4 -137.8312797 -0.796135E-02 0.272E-01 0.20 1.0 T 5 -137.8331881 -0.190843E-02 0.797E-02 0.14 1.0 T 6 -137.8316335 0.155465E-02 0.221E-01 0.08 1.0 T 7 -137.8329593 -0.132580E-02 0.109E-01 0.12 1.0 T 8 -137.8333344 -0.375126E-03 0.377E-02 0.13 1.0 T 9 -137.8333655 -0.311597E-04 0.144E-02 0.13 1.0 T 10 -137.8333746 -0.901422E-05 0.232E-03 0.13 4.4 T 11 -137.8333745 0.804781E-07 0.351E-03 0.13 2.9 T 12 -137.8333723 0.213305E-05 0.890E-03 0.12 1.1 T 13 -137.8333741 -0.180523E-05 0.453E-03 0.12 2.3 T 14 -137.8333742 -0.857090E-07 0.421E-03 0.12 2.4 T 15 -137.8333747 -0.430358E-06 0.188E-03 0.13 5.4 T 16 -137.8333746 0.554502E-07 0.242E-03 0.13 4.2 T 17 -137.8333747 -0.516429E-07 0.201E-03 0.13 5.1 T 18 -137.8333748 -0.114205E-06 0.679E-04 0.13 15.0 T 19 -137.8333748 -0.156956E-07 0.171E-04 0.13 59.8 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.060 sec * total energy : -136.0003977 Eh change -0.7882501E-03 Eh gradient norm : 0.0084758 Eh/α predicted -0.6720418E-03 ( -14.74%) displ. norm : 0.2870070 α lambda -0.6301432E-03 maximum displ.: 0.1166211 α in ANC's #14, #12, #22, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -137.8270194 -0.137827E+03 0.130E-01 0.11 0.0 T 2 -137.8180884 0.893098E-02 0.663E-01 0.26 1.0 T 3 -137.8264440 -0.835552E-02 0.177E-01 0.16 1.0 T 4 -137.8269482 -0.504274E-03 0.137E-01 0.10 1.0 T 5 -137.8274425 -0.494254E-03 0.534E-02 0.13 1.0 T 6 -137.8275933 -0.150794E-03 0.106E-02 0.12 1.0 T 7 -137.8275953 -0.199901E-05 0.119E-02 0.13 1.0 T 8 -137.8275990 -0.374321E-05 0.466E-03 0.12 2.2 T 9 -137.8275995 -0.518550E-06 0.326E-03 0.12 3.1 T 10 -137.8275997 -0.201371E-06 0.151E-03 0.12 6.7 T 11 -137.8275998 -0.550488E-07 0.394E-04 0.12 25.9 T 12 -137.8275998 -0.381925E-08 0.344E-04 0.12 29.7 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.060 sec * total energy : -136.0008854 Eh change -0.4877023E-03 Eh gradient norm : 0.0075570 Eh/α predicted -0.3410254E-03 ( -30.08%) displ. norm : 0.4201175 α lambda -0.6821743E-03 maximum displ.: 0.1799767 α in ANC's #12, #14, #15, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -137.8236023 -0.137824E+03 0.885E-02 0.12 0.0 T 2 -137.8190135 0.458874E-02 0.441E-01 0.19 1.0 T 3 -137.8235078 -0.449429E-02 0.849E-02 0.13 1.0 T 4 -137.8235810 -0.731682E-04 0.863E-02 0.12 1.0 T 5 -137.8238278 -0.246839E-03 0.232E-02 0.12 1.0 T 6 -137.8238286 -0.725380E-06 0.161E-02 0.13 1.0 T 7 -137.8238315 -0.298921E-05 0.117E-02 0.12 1.0 T 8 -137.8238351 -0.353857E-05 0.407E-03 0.12 2.5 T 9 -137.8238353 -0.260773E-06 0.311E-03 0.12 3.3 T 10 -137.8238356 -0.270349E-06 0.130E-03 0.12 7.9 T 11 -137.8238356 -0.275523E-07 0.107E-03 0.12 9.6 T 12 -137.8238357 -0.241097E-07 0.709E-04 0.12 14.4 T 13 -137.8238357 -0.167606E-07 0.301E-04 0.12 33.9 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.060 sec * total energy : -136.0013798 Eh change -0.4943910E-03 Eh gradient norm : 0.0077021 Eh/α predicted -0.4012888E-03 ( -18.83%) displ. norm : 0.3741347 α lambda -0.4476714E-03 maximum displ.: 0.1703573 α in ANC's #12, #14, #17, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -137.8254946 -0.137825E+03 0.572E-02 0.13 0.0 T 2 -137.8247944 0.700191E-03 0.172E-01 0.14 1.0 T 3 -137.8254369 -0.642540E-03 0.821E-02 0.11 1.0 T 4 -137.8255403 -0.103369E-03 0.290E-02 0.13 1.0 T 5 -137.8255058 0.344650E-04 0.360E-02 0.12 1.0 T 6 -137.8255477 -0.418656E-04 0.724E-03 0.12 1.4 T 7 -137.8255483 -0.612033E-06 0.720E-03 0.13 1.4 T 8 -137.8255501 -0.177642E-05 0.172E-03 0.13 5.9 T 9 -137.8255501 -0.112583E-07 0.252E-03 0.13 4.1 T 10 -137.8255502 -0.146366E-06 0.744E-04 0.13 13.7 T 11 -137.8255502 0.268699E-07 0.119E-03 0.13 8.6 T 12 -137.8255502 -0.200054E-07 0.876E-04 0.13 11.7 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.060 sec * total energy : -136.0017240 Eh change -0.3442660E-03 Eh gradient norm : 0.0073849 Eh/α predicted -0.2551688E-03 ( -25.88%) displ. norm : 0.4067681 α lambda -0.4400533E-03 maximum displ.: 0.1914733 α in ANC's #12, #14, #17, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -137.8298776 -0.137830E+03 0.600E-02 0.14 0.0 T 2 -137.8297573 0.120338E-03 0.104E-01 0.11 1.0 T 3 -137.8298825 -0.125206E-03 0.485E-02 0.14 1.0 T 4 -137.8297876 0.948227E-04 0.832E-02 0.12 1.0 T 5 -137.8299119 -0.124261E-03 0.177E-02 0.13 1.0 T 6 -137.8299188 -0.692137E-05 0.530E-03 0.13 1.9 T 7 -137.8299181 0.735464E-06 0.728E-03 0.13 1.4 T 8 -137.8299192 -0.111879E-05 0.312E-03 0.13 3.3 T 9 -137.8299191 0.799550E-07 0.360E-03 0.13 2.8 T 10 -137.8299195 -0.344860E-06 0.101E-03 0.13 10.1 T 11 -137.8299195 -0.222162E-07 0.441E-04 0.13 23.2 T 12 -137.8299195 0.102723E-07 0.606E-04 0.13 16.8 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.060 sec * total energy : -136.0020726 Eh change -0.3485418E-03 Eh gradient norm : 0.0055204 Eh/α predicted -0.2564334E-03 ( -26.43%) displ. norm : 0.4838722 α lambda -0.4436136E-03 maximum displ.: 0.2238435 α in ANC's #12, #14, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -137.8336780 -0.137834E+03 0.683E-02 0.14 0.0 T 2 -137.8331521 0.525904E-03 0.171E-01 0.14 1.0 T 3 -137.8335153 -0.363241E-03 0.121E-01 0.12 1.0 T 4 -137.8337287 -0.213394E-03 0.366E-02 0.14 1.0 T 5 -137.8337062 0.225576E-04 0.359E-02 0.13 1.0 T 6 -137.8337366 -0.304069E-04 0.818E-03 0.13 1.2 T 7 -137.8337382 -0.167873E-05 0.772E-03 0.14 1.3 T 8 -137.8337396 -0.140363E-05 0.177E-03 0.13 5.8 T 9 -137.8337397 -0.624815E-07 0.271E-03 0.13 3.8 T 10 -137.8337399 -0.199191E-06 0.420E-04 0.13 24.3 T 11 -137.8337399 0.216049E-07 0.985E-04 0.13 10.4 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.060 sec * total energy : -136.0024163 Eh change -0.3437652E-03 Eh gradient norm : 0.0057047 Eh/α predicted -0.2737392E-03 ( -20.37%) displ. norm : 0.4606838 α lambda -0.4295556E-03 maximum displ.: 0.2027026 α in ANC's #12, #4, #14, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -137.8380382 -0.137838E+03 0.874E-02 0.15 0.0 T 2 -137.8321944 0.584384E-02 0.555E-01 0.09 1.0 T 3 -137.8381269 -0.593251E-02 0.738E-02 0.14 1.0 T 4 -137.8381666 -0.397319E-04 0.379E-02 0.14 1.0 T 5 -137.8381615 0.512598E-05 0.288E-02 0.14 1.0 T 6 -137.8381756 -0.141409E-04 0.144E-02 0.14 1.0 T 7 -137.8381789 -0.330909E-05 0.927E-03 0.14 1.1 T 8 -137.8381808 -0.191581E-05 0.213E-03 0.14 4.8 T 9 -137.8381811 -0.231611E-06 0.191E-03 0.14 5.3 T 10 -137.8381812 -0.111026E-06 0.918E-04 0.14 11.1 T 11 -137.8381812 -0.149628E-07 0.646E-04 0.14 15.8 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.060 sec * total energy : -136.0026381 Eh change -0.2218137E-03 Eh gradient norm : 0.0078619 Eh/α predicted -0.2603608E-03 ( 17.38%) displ. norm : 0.5364559 α lambda -0.4479655E-03 maximum displ.: 0.2547199 α in ANC's #14, #12, #4, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -137.8335257 -0.137834E+03 0.993E-02 0.14 0.0 T 2 -137.8285880 0.493765E-02 0.514E-01 0.21 1.0 T 3 -137.8332704 -0.468236E-02 0.126E-01 0.15 1.0 T 4 -137.8336323 -0.361945E-03 0.762E-02 0.14 1.0 T 5 -137.8337466 -0.114308E-03 0.431E-02 0.15 1.0 T 6 -137.8337695 -0.228443E-04 0.105E-02 0.15 1.0 T 7 -137.8337681 0.140071E-05 0.120E-02 0.14 1.0 T 8 -137.8337708 -0.274505E-05 0.581E-03 0.14 1.8 T 9 -137.8337715 -0.653501E-06 0.184E-03 0.14 5.6 T 10 -137.8337715 -0.599156E-07 0.614E-04 0.14 16.6 T 11 -137.8337715 -0.724381E-08 0.239E-04 0.14 42.7 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.060 sec * total energy : -136.0027707 Eh change -0.1325741E-03 Eh gradient norm : 0.0114048 Eh/α predicted -0.2884422E-03 ( 117.57%) displ. norm : 0.0973646 α lambda -0.2296637E-03 maximum displ.: 0.0665648 α in ANC's #14, #12, #17, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -137.8350977 -0.137835E+03 0.181E-02 0.14 0.0 T 2 -137.8350692 0.284184E-04 0.294E-02 0.14 1.0 T 3 -137.8350775 -0.821410E-05 0.423E-02 0.15 1.0 T 4 -137.8350970 -0.194869E-04 0.128E-02 0.14 1.0 T 5 -137.8351004 -0.346521E-05 0.115E-02 0.14 1.0 T 6 -137.8351019 -0.147617E-05 0.503E-03 0.14 2.0 T 7 -137.8351024 -0.498255E-06 0.258E-03 0.14 3.9 T 8 -137.8351026 -0.182776E-06 0.765E-04 0.14 13.3 T 9 -137.8351026 0.107462E-07 0.961E-04 0.14 10.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.060 sec * total energy : -136.0029143 Eh change -0.1436086E-03 Eh gradient norm : 0.0040817 Eh/α predicted -0.1159217E-03 ( -19.28%) displ. norm : 0.1856043 α lambda -0.1344492E-03 maximum displ.: 0.0994888 α in ANC's #4, #19, #2, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -137.8342411 -0.137834E+03 0.297E-02 0.14 0.0 T 2 -137.8339965 0.244576E-03 0.117E-01 0.14 1.0 T 3 -137.8342401 -0.243660E-03 0.336E-02 0.15 1.0 T 4 -137.8342533 -0.132084E-04 0.142E-02 0.14 1.0 T 5 -137.8342525 0.846391E-06 0.919E-03 0.14 1.1 T 6 -137.8342546 -0.212943E-05 0.481E-03 0.14 2.1 T 7 -137.8342549 -0.311058E-06 0.308E-03 0.14 3.3 T 8 -137.8342551 -0.191675E-06 0.925E-04 0.14 11.0 T 9 -137.8342551 0.598753E-07 0.177E-03 0.14 5.8 T 10 -137.8342551 -0.368096E-07 0.143E-03 0.14 7.1 T 11 -137.8342551 -0.325498E-07 0.900E-04 0.14 11.3 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.060 sec * total energy : -136.0030157 Eh change -0.1013983E-03 Eh gradient norm : 0.0022683 Eh/α predicted -0.6954210E-04 ( -31.42%) displ. norm : 0.3304080 α lambda -0.1455513E-03 maximum displ.: 0.1758018 α in ANC's #4, #19, #2, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -137.8326843 -0.137833E+03 0.452E-02 0.14 0.0 T 2 -137.8324901 0.194239E-03 0.984E-02 0.16 1.0 T 3 -137.8326289 -0.138770E-03 0.795E-02 0.14 1.0 T 4 -137.8327033 -0.743854E-04 0.241E-02 0.14 1.0 T 5 -137.8327037 -0.417339E-06 0.110E-02 0.14 1.0 T 6 -137.8327096 -0.594054E-05 0.388E-03 0.14 2.6 T 7 -137.8327094 0.195178E-06 0.376E-03 0.14 2.7 T 8 -137.8327098 -0.361340E-06 0.105E-03 0.14 9.7 T 9 -137.8327098 -0.927656E-08 0.120E-03 0.14 8.5 T 10 -137.8327098 -0.233609E-07 0.566E-04 0.14 18.0 T 11 -137.8327098 -0.501743E-08 0.435E-04 0.14 23.4 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.060 sec * total energy : -136.0031173 Eh change -0.1015473E-03 Eh gradient norm : 0.0028772 Eh/α predicted -0.8072135E-04 ( -20.51%) displ. norm : 0.2757320 α lambda -0.1020407E-03 maximum displ.: 0.1548200 α in ANC's #4, #2, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -137.8319114 -0.137832E+03 0.424E-02 0.14 0.0 T 2 -137.8313334 0.577992E-03 0.172E-01 0.13 1.0 T 3 -137.8319175 -0.584126E-03 0.417E-02 0.15 1.0 T 4 -137.8319374 -0.198745E-04 0.235E-02 0.14 1.0 T 5 -137.8319361 0.126871E-05 0.166E-02 0.14 1.0 T 6 -137.8319451 -0.891026E-05 0.519E-03 0.14 2.0 T 7 -137.8319453 -0.232885E-06 0.384E-03 0.14 2.7 T 8 -137.8319456 -0.298500E-06 0.121E-03 0.14 8.4 T 9 -137.8319455 0.787317E-07 0.215E-03 0.14 4.8 T 10 -137.8319456 -0.786510E-07 0.132E-03 0.14 7.7 T 11 -137.8319456 -0.350259E-07 0.512E-04 0.14 19.9 T 12 -137.8319456 -0.212643E-08 0.596E-04 0.14 17.1 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.061 sec * total energy : -136.0031831 Eh change -0.6579753E-04 Eh gradient norm : 0.0043091 Eh/α predicted -0.5490205E-04 ( -16.56%) displ. norm : 0.2411375 α lambda -0.8086163E-04 maximum displ.: 0.1371716 α in ANC's #4, #2, #10, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -137.8325471 -0.137833E+03 0.334E-02 0.14 0.0 T 2 -137.8324403 0.106869E-03 0.787E-02 0.14 1.0 T 3 -137.8325336 -0.933564E-04 0.440E-02 0.15 1.0 T 4 -137.8325493 -0.157213E-04 0.237E-02 0.14 1.0 T 5 -137.8325464 0.291927E-05 0.242E-02 0.14 1.0 T 6 -137.8325599 -0.134609E-04 0.250E-03 0.14 4.1 T 7 -137.8325602 -0.273979E-06 0.102E-03 0.14 10.0 T 8 -137.8325601 0.124005E-07 0.136E-03 0.14 7.5 T 9 -137.8325602 -0.358169E-07 0.267E-04 0.14 38.2 T 10 -137.8325602 0.229960E-09 0.238E-04 0.14 42.9 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.060 sec * total energy : -136.0032467 Eh change -0.6357510E-04 Eh gradient norm : 0.0031553 Eh/α predicted -0.4278417E-04 ( -32.70%) displ. norm : 0.2900395 α lambda -0.1133351E-03 maximum displ.: 0.1666794 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -137.8346535 -0.137835E+03 0.441E-02 0.14 0.0 T 2 -137.8340651 0.588422E-03 0.166E-01 0.13 1.0 T 3 -137.8346491 -0.584085E-03 0.312E-02 0.14 1.0 T 4 -137.8346151 0.340675E-04 0.475E-02 0.14 1.0 T 5 -137.8346747 -0.596299E-04 0.213E-02 0.14 1.0 T 6 -137.8346837 -0.902220E-05 0.504E-03 0.14 2.0 T 7 -137.8346839 -0.198806E-06 0.187E-03 0.14 5.5 T 8 -137.8346840 -0.441577E-07 0.147E-03 0.14 7.0 T 9 -137.8346840 0.543835E-08 0.161E-03 0.14 6.3 T 10 -137.8346840 -0.433051E-07 0.750E-04 0.14 13.6 T 11 -137.8346840 -0.106744E-07 0.305E-04 0.14 33.5 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.060 sec * total energy : -136.0033262 Eh change -0.7958876E-04 Eh gradient norm : 0.0019744 Eh/α predicted -0.6143712E-04 ( -22.81%) displ. norm : 0.4303264 α lambda -0.6836574E-04 maximum displ.: 0.2471462 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -137.8342574 -0.137834E+03 0.642E-02 0.14 0.0 T 2 -137.8333249 0.932490E-03 0.243E-01 0.13 1.0 T 3 -137.8342728 -0.947918E-03 0.493E-02 0.15 1.0 T 4 -137.8342786 -0.575108E-05 0.386E-02 0.14 1.0 T 5 -137.8342316 0.469490E-04 0.537E-02 0.15 1.0 T 6 -137.8342944 -0.627385E-04 0.254E-03 0.14 4.0 T 7 -137.8342945 -0.134634E-06 0.238E-03 0.14 4.3 T 8 -137.8342946 -0.125416E-06 0.110E-03 0.14 9.3 T 9 -137.8342946 -0.159922E-07 0.797E-04 0.14 12.8 T 10 -137.8342946 -0.677656E-08 0.565E-04 0.14 18.1 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.061 sec * total energy : -136.0033812 Eh change -0.5500288E-04 Eh gradient norm : 0.0033904 Eh/α predicted -0.3699822E-04 ( -32.73%) displ. norm : 0.1044514 α lambda -0.4698411E-04 maximum displ.: 0.0486945 α in ANC's #12, #4, #20, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -137.8355671 -0.137836E+03 0.176E-02 0.14 0.0 T 2 -137.8354709 0.962588E-04 0.692E-02 0.14 1.0 T 3 -137.8355668 -0.959578E-04 0.114E-02 0.14 1.0 T 4 -137.8355334 0.333875E-04 0.364E-02 0.15 1.0 T 5 -137.8355703 -0.368742E-04 0.674E-03 0.14 1.5 T 6 -137.8355705 -0.156486E-06 0.256E-03 0.14 4.0 T 7 -137.8355705 -0.694451E-07 0.161E-03 0.14 6.3 T 8 -137.8355706 -0.507436E-07 0.407E-04 0.14 25.1 T 9 -137.8355706 0.487972E-09 0.495E-04 0.14 20.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.060 sec * total energy : -136.0034128 Eh change -0.3159239E-04 Eh gradient norm : 0.0025993 Eh/α predicted -0.2374964E-04 ( -24.82%) displ. norm : 0.1659110 α lambda -0.4943374E-04 maximum displ.: 0.0953437 α in ANC's #4, #2, #3, ... * RMSD in coord.: 0.4813755 α energy gain -0.1675686E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9523656571740733E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010028 0.010100 0.010115 0.010186 0.010296 0.010402 0.010435 0.010648 0.010712 0.010910 0.010917 Highest eigenvalues 1.948231 1.959536 1.960377 2.025346 2.027050 2.031841 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -137.8353596 -0.137835E+03 0.288E-02 0.15 0.0 T 2 -137.8351485 0.211126E-03 0.122E-01 0.13 1.0 T 3 -137.8353631 -0.214665E-03 0.203E-02 0.14 1.0 T 4 -137.8353646 -0.142404E-05 0.153E-02 0.15 1.0 T 5 -137.8353618 0.276056E-05 0.132E-02 0.15 1.0 T 6 -137.8353650 -0.322944E-05 0.461E-03 0.14 2.2 T 7 -137.8353656 -0.523194E-06 0.104E-03 0.14 9.8 T 8 -137.8353655 0.242438E-07 0.144E-03 0.14 7.1 T 9 -137.8353656 -0.446448E-07 0.447E-04 0.14 22.8 T 10 -137.8353656 -0.341998E-08 0.352E-04 0.14 29.0 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.060 sec * total energy : -136.0034504 Eh change -0.3754397E-04 Eh gradient norm : 0.0020792 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0282779 α lambda -0.1490974E-04 maximum displ.: 0.0100912 α in ANC's #11, #17, #9, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -137.8347524 -0.137835E+03 0.621E-03 0.15 0.0 T 2 -137.8347506 0.178850E-05 0.751E-03 0.14 1.4 T 3 -137.8347508 -0.219422E-06 0.114E-02 0.14 1.0 T 4 -137.8347531 -0.225462E-05 0.377E-03 0.15 2.7 T 5 -137.8347529 0.208109E-06 0.278E-03 0.14 3.7 T 6 -137.8347529 -0.461516E-07 0.315E-03 0.15 3.2 T 7 -137.8347531 -0.200912E-06 0.101E-03 0.14 10.1 T 8 -137.8347531 -0.227096E-07 0.241E-04 0.14 42.3 T 9 -137.8347531 -0.703068E-09 0.213E-04 0.14 47.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.061 sec * total energy : -136.0034630 Eh change -0.1258141E-04 Eh gradient norm : 0.0010516 Eh/α predicted -0.7508783E-05 ( -40.32%) displ. norm : 0.1663935 α lambda -0.3953287E-04 maximum displ.: 0.0634536 α in ANC's #11, #17, #9, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -137.8327266 -0.137833E+03 0.339E-02 0.15 0.0 T 2 -137.8324461 0.280504E-03 0.105E-01 0.15 1.0 T 3 -137.8327261 -0.280055E-03 0.313E-02 0.14 1.0 T 4 -137.8327168 0.927981E-05 0.371E-02 0.14 1.0 T 5 -137.8327421 -0.252895E-04 0.171E-02 0.15 1.0 T 6 -137.8327498 -0.764999E-05 0.133E-02 0.15 1.0 T 7 -137.8327537 -0.386607E-05 0.352E-03 0.15 2.9 T 8 -137.8327539 -0.232817E-06 0.953E-04 0.15 10.7 T 9 -137.8327539 0.909228E-08 0.162E-03 0.15 6.3 T 10 -137.8327539 -0.538162E-07 0.376E-04 0.15 27.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.060 sec * total energy : -136.0034833 Eh change -0.2036258E-04 Eh gradient norm : 0.0032629 Eh/α predicted -0.2001047E-04 ( -1.73%) displ. norm : 0.0411178 α lambda -0.2149613E-04 maximum displ.: 0.0149314 α in ANC's #11, #9, #7, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -137.8332541 -0.137833E+03 0.198E-02 0.15 0.0 T 2 -137.8329594 0.294762E-03 0.138E-01 0.13 1.0 T 3 -137.8332564 -0.297096E-03 0.143E-02 0.14 1.0 T 4 -137.8332561 0.389919E-06 0.149E-02 0.15 1.0 T 5 -137.8332589 -0.289029E-05 0.110E-02 0.15 1.0 T 6 -137.8332612 -0.224298E-05 0.393E-03 0.15 2.6 T 7 -137.8332616 -0.417890E-06 0.932E-04 0.15 10.9 T 8 -137.8332616 -0.142481E-07 0.344E-04 0.15 29.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.061 sec * total energy : -136.0034954 Eh change -0.1208889E-04 Eh gradient norm : 0.0024784 Eh/α predicted -0.1078705E-04 ( -10.77%) displ. norm : 0.0349364 α lambda -0.1690678E-04 maximum displ.: 0.0129165 α in ANC's #11, #7, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -137.8343155 -0.137834E+03 0.692E-03 0.15 0.0 T 2 -137.8343018 0.137491E-04 0.227E-02 0.14 1.0 T 3 -137.8343150 -0.132392E-04 0.572E-03 0.15 1.8 T 4 -137.8343138 0.124234E-05 0.101E-02 0.15 1.0 T 5 -137.8343161 -0.228348E-05 0.413E-03 0.15 2.5 T 6 -137.8343164 -0.330242E-06 0.240E-03 0.15 4.2 T 7 -137.8343165 -0.101199E-06 0.107E-03 0.15 9.5 T 8 -137.8343165 -0.259948E-07 0.266E-04 0.15 38.4 T 9 -137.8343165 -0.518128E-10 0.232E-04 0.15 43.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.060 sec * total energy : -136.0035082 Eh change -0.1278924E-04 Eh gradient norm : 0.0009334 Eh/α predicted -0.8467221E-05 ( -33.79%) displ. norm : 0.1348241 α lambda -0.1799810E-04 maximum displ.: 0.0532369 α in ANC's #11, #7, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -137.8354775 -0.137835E+03 0.225E-02 0.15 0.0 T 2 -137.8354309 0.465308E-04 0.442E-02 0.14 1.0 T 3 -137.8354755 -0.445563E-04 0.260E-02 0.15 1.0 T 4 -137.8354176 0.579384E-04 0.435E-02 0.16 1.0 T 5 -137.8354772 -0.596697E-04 0.119E-02 0.15 1.0 T 6 -137.8354810 -0.379493E-05 0.142E-03 0.15 7.2 T 7 -137.8354810 -0.153796E-07 0.934E-04 0.15 10.9 T 8 -137.8354810 -0.123909E-07 0.356E-04 0.15 28.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.061 sec * total energy : -136.0035239 Eh change -0.1568996E-04 Eh gradient norm : 0.0018416 Eh/α predicted -0.9076061E-05 ( -42.15%) displ. norm : 0.1108754 α lambda -0.9724810E-05 maximum displ.: 0.0432156 α in ANC's #11, #7, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -137.8350772 -0.137835E+03 0.185E-02 0.15 0.0 T 2 -137.8350379 0.393346E-04 0.508E-02 0.14 1.0 T 3 -137.8350779 -0.400534E-04 0.120E-02 0.15 1.0 T 4 -137.8350614 0.165439E-04 0.271E-02 0.15 1.0 T 5 -137.8350748 -0.134427E-04 0.134E-02 0.15 1.0 T 6 -137.8350786 -0.376308E-05 0.647E-04 0.15 15.8 T 7 -137.8350786 0.122614E-08 0.583E-04 0.15 17.5 T 8 -137.8350786 -0.318641E-08 0.555E-04 0.15 18.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.060 sec * total energy : -136.0035360 Eh change -0.1210949E-04 Eh gradient norm : 0.0014573 Eh/α predicted -0.4889286E-05 ( -59.62%) displ. norm : 0.1941736 α lambda -0.1578117E-04 maximum displ.: 0.0743932 α in ANC's #7, #11, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -137.8342829 -0.137834E+03 0.336E-02 0.15 0.0 T 2 -137.8340579 0.225046E-03 0.121E-01 0.14 1.0 T 3 -137.8342873 -0.229452E-03 0.187E-02 0.15 1.0 T 4 -137.8342410 0.462653E-04 0.494E-02 0.15 1.0 T 5 -137.8342775 -0.364467E-04 0.234E-02 0.15 1.0 T 6 -137.8342887 -0.112187E-04 0.125E-03 0.15 8.2 T 7 -137.8342887 -0.123000E-07 0.750E-04 0.15 13.6 T 8 -137.8342887 -0.469683E-08 0.507E-04 0.15 20.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.061 sec * total energy : -136.0035524 Eh change -0.1636977E-04 Eh gradient norm : 0.0008381 Eh/α predicted -0.8026267E-05 ( -50.97%) displ. norm : 0.1169507 α lambda -0.7499555E-05 maximum displ.: 0.0482567 α in ANC's #7, #2, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -137.8340573 -0.137834E+03 0.219E-02 0.15 0.0 T 2 -137.8338591 0.198182E-03 0.111E-01 0.14 1.0 T 3 -137.8340567 -0.197583E-03 0.161E-02 0.15 1.0 T 4 -137.8340392 0.174826E-04 0.280E-02 0.15 1.0 T 5 -137.8340593 -0.201079E-04 0.146E-02 0.15 1.0 T 6 -137.8340634 -0.410739E-05 0.271E-03 0.15 3.8 T 7 -137.8340635 -0.958366E-07 0.917E-04 0.15 11.1 T 8 -137.8340635 -0.138437E-07 0.375E-04 0.15 27.2 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.060 sec * total energy : -136.0035611 Eh change -0.8682359E-05 Eh gradient norm : 0.0008533 Eh/α predicted -0.3773598E-05 ( -56.54%) displ. norm : 0.1147777 α lambda -0.9194201E-05 maximum displ.: 0.0513756 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -137.8340747 -0.137834E+03 0.225E-02 0.14 0.0 T 2 -137.8338578 0.216896E-03 0.113E-01 0.14 1.0 T 3 -137.8340753 -0.217569E-03 0.137E-02 0.15 1.0 T 4 -137.8340751 0.243079E-06 0.141E-02 0.14 1.0 T 5 -137.8340820 -0.690979E-05 0.148E-02 0.15 1.0 T 6 -137.8340864 -0.442034E-05 0.248E-03 0.15 4.1 T 7 -137.8340865 -0.725850E-07 0.125E-03 0.15 8.2 T 8 -137.8340865 -0.283992E-07 0.352E-04 0.15 29.0 T 9 -137.8340865 -0.809763E-09 0.400E-04 0.15 25.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.060 sec * total energy : -136.0035717 Eh change -0.1069619E-04 Eh gradient norm : 0.0008567 Eh/α predicted -0.4624968E-05 ( -56.76%) displ. norm : 0.1423960 α lambda -0.9377450E-05 maximum displ.: 0.0677952 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -137.8340743 -0.137834E+03 0.250E-02 0.14 0.0 T 2 -137.8338751 0.199141E-03 0.107E-01 0.14 1.0 T 3 -137.8340755 -0.200393E-03 0.158E-02 0.15 1.0 T 4 -137.8340735 0.198374E-05 0.162E-02 0.14 1.0 T 5 -137.8340803 -0.675331E-05 0.180E-02 0.15 1.0 T 6 -137.8340877 -0.738990E-05 0.289E-03 0.15 3.5 T 7 -137.8340878 -0.114160E-06 0.108E-03 0.14 9.4 T 8 -137.8340878 -0.173849E-07 0.411E-04 0.15 24.8 T 9 -137.8340878 -0.356067E-08 0.469E-04 0.15 21.8 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.060 sec * total energy : -136.0035820 Eh change -0.1025579E-04 Eh gradient norm : 0.0007250 Eh/α predicted -0.4733015E-05 ( -53.85%) displ. norm : 0.1237858 α lambda -0.6758812E-05 maximum displ.: 0.0624965 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -137.8342376 -0.137834E+03 0.192E-02 0.14 0.0 T 2 -137.8341879 0.496409E-04 0.565E-02 0.14 1.0 T 3 -137.8342358 -0.479228E-04 0.195E-02 0.15 1.0 T 4 -137.8342359 -0.717048E-07 0.144E-02 0.14 1.0 T 5 -137.8342391 -0.316217E-05 0.129E-02 0.15 1.0 T 6 -137.8342431 -0.404821E-05 0.219E-03 0.15 4.7 T 7 -137.8342432 -0.650836E-07 0.127E-03 0.14 8.0 T 8 -137.8342432 -0.328081E-07 0.457E-04 0.14 22.3 T 9 -137.8342432 0.385143E-08 0.589E-04 0.14 17.3 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.061 sec * total energy : -136.0035899 Eh change -0.7856492E-05 Eh gradient norm : 0.0007033 Eh/α predicted -0.3403543E-05 ( -56.68%) displ. norm : 0.1292279 α lambda -0.7164897E-05 maximum displ.: 0.0671298 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -137.8343945 -0.137834E+03 0.176E-02 0.15 0.0 T 2 -137.8343642 0.302800E-04 0.468E-02 0.14 1.0 T 3 -137.8343929 -0.287341E-04 0.176E-02 0.15 1.0 T 4 -137.8343933 -0.355451E-06 0.133E-02 0.14 1.0 T 5 -137.8343930 0.291106E-06 0.133E-02 0.15 1.0 T 6 -137.8343970 -0.401152E-05 0.156E-03 0.15 6.5 T 7 -137.8343970 -0.414640E-07 0.777E-04 0.14 13.1 T 8 -137.8343970 -0.113192E-07 0.328E-04 0.15 31.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.060 sec * total energy : -136.0035986 Eh change -0.8757999E-05 Eh gradient norm : 0.0007501 Eh/α predicted -0.3609609E-05 ( -58.79%) displ. norm : 0.1589778 α lambda -0.8626132E-05 maximum displ.: 0.0836461 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -137.8343792 -0.137834E+03 0.201E-02 0.15 0.0 T 2 -137.8343461 0.330437E-04 0.524E-02 0.14 1.0 T 3 -137.8343764 -0.302795E-04 0.203E-02 0.15 1.0 T 4 -137.8343780 -0.157648E-05 0.157E-02 0.15 1.0 T 5 -137.8343764 0.161892E-05 0.153E-02 0.15 1.0 T 6 -137.8343810 -0.468876E-05 0.176E-03 0.15 5.8 T 7 -137.8343811 -0.345641E-07 0.124E-03 0.15 8.2 T 8 -137.8343811 -0.311527E-07 0.246E-04 0.15 41.6 T 9 -137.8343811 0.168598E-09 0.178E-04 0.15 57.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.061 sec * total energy : -136.0036092 Eh change -0.1059131E-04 Eh gradient norm : 0.0007939 Eh/α predicted -0.4363304E-05 ( -58.80%) displ. norm : 0.1926782 α lambda -0.9517019E-05 maximum displ.: 0.1022746 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -137.8343132 -0.137834E+03 0.230E-02 0.15 0.0 T 2 -137.8342305 0.826706E-04 0.785E-02 0.14 1.0 T 3 -137.8343146 -0.840546E-04 0.158E-02 0.15 1.0 T 4 -137.8343143 0.268632E-06 0.160E-02 0.15 1.0 T 5 -137.8343084 0.586331E-05 0.194E-02 0.15 1.0 T 6 -137.8343160 -0.760970E-05 0.167E-03 0.15 6.1 T 7 -137.8343160 -0.159475E-07 0.117E-03 0.15 8.8 T 8 -137.8343161 -0.260892E-07 0.217E-04 0.15 47.1 T 9 -137.8343161 0.542693E-08 0.516E-04 0.15 19.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.060 sec * total energy : -136.0036209 Eh change -0.1169799E-04 Eh gradient norm : 0.0007401 Eh/α predicted -0.4841162E-05 ( -58.62%) displ. norm : 0.2238267 α lambda -0.1022972E-04 maximum displ.: 0.1195973 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -137.8341409 -0.137834E+03 0.257E-02 0.15 0.0 T 2 -137.8339833 0.157536E-03 0.106E-01 0.14 1.0 T 3 -137.8341445 -0.161152E-03 0.149E-02 0.15 1.0 T 4 -137.8341425 0.199074E-05 0.192E-02 0.15 1.0 T 5 -137.8341350 0.748007E-05 0.229E-02 0.15 1.0 T 6 -137.8341454 -0.104276E-04 0.200E-03 0.15 5.1 T 7 -137.8341455 -0.324853E-07 0.100E-03 0.15 10.2 T 8 -137.8341455 -0.174830E-07 0.275E-04 0.15 37.1 T 9 -137.8341455 0.139569E-07 0.829E-04 0.15 12.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.061 sec * total energy : -136.0036337 Eh change -0.1282966E-04 Eh gradient norm : 0.0006400 Eh/α predicted -0.5233283E-05 ( -59.21%) displ. norm : 0.2757955 α lambda -0.1222640E-04 maximum displ.: 0.1484182 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -137.8340031 -0.137834E+03 0.307E-02 0.15 0.0 T 2 -137.8337487 0.254354E-03 0.136E-01 0.14 1.0 T 3 -137.8340088 -0.260094E-03 0.173E-02 0.15 1.0 T 4 -137.8340067 0.211913E-05 0.230E-02 0.15 1.0 T 5 -137.8339957 0.109514E-04 0.270E-02 0.15 1.0 T 6 -137.8340099 -0.141586E-04 0.237E-03 0.15 4.3 T 7 -137.8340099 -0.432949E-07 0.122E-03 0.15 8.3 T 8 -137.8340100 -0.245136E-07 0.419E-04 0.15 24.4 T 9 -137.8340100 0.130790E-07 0.889E-04 0.15 11.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.060 sec * total energy : -136.0036487 Eh change -0.1491806E-04 Eh gradient norm : 0.0006652 Eh/α predicted -0.6321451E-05 ( -57.63%) displ. norm : 0.2945002 α lambda -0.1213396E-04 maximum displ.: 0.1601212 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -137.8339786 -0.137834E+03 0.331E-02 0.15 0.0 T 2 -137.8335676 0.411082E-03 0.170E-01 0.14 1.0 T 3 -137.8339849 -0.417341E-03 0.209E-02 0.15 1.0 T 4 -137.8339822 0.266169E-05 0.269E-02 0.15 1.0 T 5 -137.8339703 0.119397E-04 0.308E-02 0.15 1.0 T 6 -137.8339888 -0.185156E-04 0.183E-03 0.15 5.6 T 7 -137.8339888 -0.209573E-07 0.804E-04 0.15 12.7 T 8 -137.8339888 -0.605579E-08 0.529E-04 0.15 19.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.060 sec * total energy : -136.0036625 Eh change -0.1382616E-04 Eh gradient norm : 0.0007186 Eh/α predicted -0.6302743E-05 ( -54.41%) displ. norm : 0.2134631 α lambda -0.8382463E-05 maximum displ.: 0.1183824 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -137.8342297 -0.137834E+03 0.267E-02 0.15 0.0 T 2 -137.8338874 0.342310E-03 0.157E-01 0.14 1.0 T 3 -137.8342351 -0.347781E-03 0.160E-02 0.15 1.0 T 4 -137.8342352 -0.838481E-07 0.169E-02 0.15 1.0 T 5 -137.8342289 0.634489E-05 0.222E-02 0.15 1.0 T 6 -137.8342383 -0.945634E-05 0.148E-03 0.15 6.9 T 7 -137.8342383 0.734497E-08 0.141E-03 0.15 7.3 T 8 -137.8342384 -0.453876E-07 0.485E-04 0.15 21.0 T 9 -137.8342384 -0.295904E-08 0.195E-04 0.15 52.4 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.060 sec * total energy : -136.0036721 Eh change -0.9573666E-05 Eh gradient norm : 0.0006138 Eh/α predicted -0.4277335E-05 ( -55.32%) displ. norm : 0.1556130 α lambda -0.6426490E-05 maximum displ.: 0.0883373 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -137.8345282 -0.137835E+03 0.179E-02 0.15 0.0 T 2 -137.8344075 0.120676E-03 0.922E-02 0.14 1.0 T 3 -137.8345302 -0.122636E-03 0.104E-02 0.15 1.0 T 4 -137.8345295 0.726704E-06 0.114E-02 0.15 1.0 T 5 -137.8345284 0.105758E-05 0.140E-02 0.15 1.0 T 6 -137.8345324 -0.395701E-05 0.106E-03 0.15 9.6 T 7 -137.8345324 -0.163037E-07 0.899E-04 0.15 11.4 T 8 -137.8345324 -0.182206E-07 0.449E-04 0.15 22.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.061 sec * total energy : -136.0036797 Eh change -0.7602596E-05 Eh gradient norm : 0.0004170 Eh/α predicted -0.3249874E-05 ( -57.25%) displ. norm : 0.1376324 α lambda -0.5938133E-05 maximum displ.: 0.0787924 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -137.8345612 -0.137835E+03 0.161E-02 0.15 0.0 T 2 -137.8344911 0.701002E-04 0.708E-02 0.15 1.0 T 3 -137.8345624 -0.713518E-04 0.913E-03 0.15 1.1 T 4 -137.8345608 0.168097E-05 0.104E-02 0.15 1.0 T 5 -137.8345618 -0.998357E-06 0.111E-02 0.15 1.0 T 6 -137.8345643 -0.250281E-05 0.155E-03 0.15 6.6 T 7 -137.8345643 -0.321710E-07 0.111E-03 0.15 9.2 T 8 -137.8345643 -0.271483E-07 0.357E-04 0.15 28.6 T 9 -137.8345643 0.106590E-08 0.348E-04 0.15 29.3 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.060 sec * total energy : -136.0036867 Eh change -0.7086683E-05 Eh gradient norm : 0.0003617 Eh/α predicted -0.2995093E-05 ( -57.74%) displ. norm : 0.1343689 α lambda -0.5739648E-05 maximum displ.: 0.0784178 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -137.8346462 -0.137835E+03 0.141E-02 0.15 0.0 T 2 -137.8346365 0.972765E-05 0.245E-02 0.15 1.0 T 3 -137.8346426 -0.613399E-05 0.208E-02 0.15 1.0 T 4 -137.8346418 0.831111E-06 0.131E-02 0.15 1.0 T 5 -137.8346471 -0.528528E-05 0.633E-03 0.15 1.6 T 6 -137.8346480 -0.961602E-06 0.122E-03 0.15 8.4 T 7 -137.8346481 -0.251592E-07 0.675E-04 0.15 15.1 T 8 -137.8346481 -0.770444E-08 0.326E-04 0.15 31.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.061 sec * total energy : -136.0036937 Eh change -0.6983010E-05 Eh gradient norm : 0.0005587 Eh/α predicted -0.2894271E-05 ( -58.55%) displ. norm : 0.1423441 α lambda -0.5999796E-05 maximum displ.: 0.0840020 α in ANC's #1, #2, #7, ... * RMSD in coord.: 0.2920018 α energy gain -0.2808933E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9511126805986502E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010028 0.010102 0.010116 0.010182 0.010299 0.010404 0.010440 0.010675 0.010746 0.010898 0.010910 Highest eigenvalues 1.949515 1.959478 1.960102 2.024545 2.027487 2.031154 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -137.8345495 -0.137835E+03 0.145E-02 0.15 0.0 T 2 -137.8345427 0.678679E-05 0.218E-02 0.15 1.0 T 3 -137.8345432 -0.453517E-06 0.241E-02 0.15 1.0 T 4 -137.8345465 -0.333281E-05 0.123E-02 0.15 1.0 T 5 -137.8345500 -0.352032E-05 0.194E-03 0.15 5.3 T 6 -137.8345502 -0.161541E-06 0.499E-04 0.15 20.4 T 7 -137.8345502 -0.908724E-08 0.277E-04 0.15 36.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.061 sec * total energy : -136.0037012 Eh change -0.7462574E-05 Eh gradient norm : 0.0006859 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0175827 α lambda -0.4212731E-06 maximum displ.: 0.0075624 α in ANC's #21, #1, #3, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -137.8344708 -0.137834E+03 0.396E-03 0.15 0.0 T 2 -137.8344643 0.648307E-05 0.213E-02 0.15 1.0 T 3 -137.8344709 -0.656494E-05 0.227E-03 0.15 4.5 T 4 -137.8344711 -0.183146E-06 0.173E-03 0.15 5.9 T 5 -137.8344710 0.797671E-07 0.239E-03 0.15 4.3 T 6 -137.8344712 -0.157273E-06 0.248E-04 0.15 41.2 T 7 -137.8344712 0.171838E-09 0.331E-04 0.15 30.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.061 sec * total energy : -136.0037041 Eh change -0.2944506E-05 Eh gradient norm : 0.0004820 Eh/α predicted -0.1151807E-05 ( -60.88%) displ. norm : 0.0822593 α lambda -0.8069931E-05 maximum displ.: 0.0345053 α in ANC's #1, #21, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0170482 Eh -10.6979 kcal/mol total RMSD : 0.6610647 a0 0.3498 Å total power (kW/mol): -1.0172711 (step) -4.7377 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 9.448 sec optimizer setup ... 0 min, 0.001 sec ( 0.014%) model hessian ... 0 min, 0.534 sec ( 5.656%) ANC generation ... 0 min, 0.030 sec ( 0.319%) coordinate transformation ... 0 min, 0.003 sec ( 0.032%) single point calculation ... 0 min, 8.796 sec ( 93.104%) optimization log ... 0 min, 0.049 sec ( 0.518%) hessian update ... 0 min, 0.003 sec ( 0.035%) rational function ... 0 min, 0.017 sec ( 0.180%) ================ final structure: ================ 96 xtb: 6.5.1 (b24c23e) N -3.62319501784799 -3.70031829968101 2.17466391917620 C -3.14053420294639 -4.55040858399643 1.10851491874815 C -2.65710944230134 -5.85491255086593 1.73701240508285 N -3.53648955614338 -6.18655355089158 2.85663523105615 C -4.78679505442027 -6.77125624672198 2.37696130907541 C -5.88428780721212 -6.55146308718642 3.41752213782936 N -5.79189621918887 -5.19109453461735 3.90050772544037 Mo -4.00477187188971 -4.36352109175146 3.97338670180111 N -2.36777038621968 -4.96521277093450 4.89339588669854 C -1.85249312232401 -6.29215369595252 4.62770275949901 C -2.87033338656511 -7.07764710767223 3.80029668741384 H -1.66965259764032 -6.85351889958389 5.55481946793454 H -0.88748976883245 -6.23986509460660 4.09081357671502 H -3.62577706690982 -7.47680573349304 4.48241021729704 H -2.38712012442099 -7.92271271332074 3.28338961961706 H -6.85263207013701 -6.75275266916693 2.94172763601438 H -5.77568828435712 -7.27715149264829 4.24381653395570 H -5.08005220408075 -6.24441076116446 1.46441989588344 H -4.66379715796772 -7.84042176778029 2.14366367022251 H -2.30409252409841 -4.09196167653284 0.56499537968587 H -3.93793231824054 -4.75098006674747 0.36894986623166 H -1.65146799746158 -5.69187350224727 2.13034862442839 H -2.61927685946110 -6.67213756157710 1.00042164761338 C -3.92991338479142 -1.92137303642329 0.41508357931095 C -3.65883737208896 -2.28255230726991 1.88015210714821 C -2.37726369644304 -1.56378934039679 2.40743189539996 C -1.11054791709512 -2.10029784129449 1.82431094188388 C -0.47317560428735 -3.18151312449076 2.43118160505724 C 0.67640104813550 -3.72084034647383 1.89015339687164 C 1.22966712175145 -3.19153542791955 0.72510641030006 C 2.48520034156302 -3.75390428617594 0.15765132342417 Cl 3.93099720269146 -2.91753908142246 0.88694100127107 C 0.60697747213332 -2.09683131976681 0.12959030733708 C -0.54535569783565 -1.56071142137050 0.67105983612463 C -7.93214705876546 -5.43264121640095 5.16807872662606 C -7.05657987003013 -4.58573077221986 4.23321435606120 C -7.84505970758607 -4.18617710265917 2.94832473169358 C -8.95991325826569 -3.24387228546453 3.26312084607286 C -10.27605754258983 -3.68705365466068 3.37830502597819 C -11.29274112895810 -2.81609066220915 3.71257390874641 C -11.02679178804783 -1.46635642378586 3.93988435588190 C -12.11735130513060 -0.53118537357046 4.31920053711978 Cl -12.29856226601001 -0.47922441881765 6.13569765510076 C -9.70900857844298 -1.02060115368710 3.83432303662586 C -8.69688376222360 -1.89449156922328 3.49829712007168 C -0.30708595604045 -4.62366993607895 6.29429195559441 C -1.78834437079945 -4.30875675122919 6.04448458617125 C -2.62276215194721 -4.55953098926354 7.34893432396638 C -2.97339712581270 -5.98969981048913 7.57637167054417 C -2.18379861074324 -6.83268299949131 8.36234667274869 C -2.50444687519893 -8.16665667332544 8.51039009857410 C -3.63946832315503 -8.69921052963023 7.90172533188695 C -3.96111814419300 -10.14240750894863 8.01615748099079 Cl -3.27061123445833 -11.05128417674547 6.58281147602183 C -4.45134766015400 -7.84890980223771 7.14350208330721 C -4.12113053517152 -6.51935610118012 6.98477053954806 H -4.81861733941115 -2.43732070137217 0.05762160771222 H -4.10484402970299 -0.85085522460273 0.33640885612271 H -3.09175900467487 -2.17853870991396 -0.22667499491534 H -4.48934400867151 -1.87121888537991 2.47387782638707 H -2.47040651031555 -0.49751658877368 2.19395305809309 H -2.37221162448068 -1.71741019818138 3.49199530125346 H -0.90255586940379 -3.58974784586087 3.33838335519806 H 1.16511196700274 -4.55687918299067 2.37160432145232 H 2.56806893033189 -3.58784937216857 -0.91490644058110 H 2.61428825233230 -4.80824158442807 0.39583934329684 H 1.03512271652794 -1.66398749788558 -0.76347149935678 H -1.00896311841241 -0.70748899814571 0.19693509205319 H -8.78797143550940 -4.84714113532459 5.49586855488000 H -8.29974658799031 -6.32913638552929 4.67448508418485 H -7.35733665905624 -5.72684819816627 6.04444505655551 H -6.81786366431498 -3.65204478012680 4.75608156078660 H -7.12343378686591 -3.70905415357598 2.27692716867599 H -8.23935790179992 -5.08255002920552 2.46673217358810 H -10.50466512794317 -4.72828055487963 3.19998700219800 H -12.30766008975562 -3.17833716453746 3.79651243400132 H -11.90835275494110 0.49582379594528 4.02582938266178 H -13.08892622971165 -0.85023317656543 3.94671107661361 H -9.48708502160264 0.02212452844445 4.01309731494222 H -7.68166043588923 -1.53426169950647 3.40733889580310 H 0.07832546233967 -3.94827881385673 7.05461630194014 H 0.27375684858674 -4.47436396813984 5.38651938847234 H -0.16350375210276 -5.64433873205620 6.63900520202018 H -1.86423377488854 -3.22842905022065 5.85642705258045 H -3.54308823318511 -3.98324941472947 7.23092270540908 H -2.05603941084168 -4.16258281433667 8.19241070997980 H -1.30743703977201 -6.43595196619195 8.85501081433477 H -1.87322314056889 -8.80906966147315 9.10864285914864 H -5.03063592561918 -10.34127846383274 7.98104682893563 H -3.50832045625683 -10.60769063378397 8.88941484004003 H -5.34686142239221 -8.24835280594078 6.68695781428040 H -4.74688847174533 -5.85901457298510 6.38708488333735 N -4.45847196157899 -3.03082183728396 5.05392308544332 N -4.73964578153856 -1.95467976951360 5.80551617800661 H -5.00934263338640 -1.12881484478081 5.26646189511978 H -5.40373719212930 -2.13201900468934 6.56036816845514 Bond Distances (Angstroems) --------------------------- N1-C2=1.4465 N1-Mo8=1.9547 N1-C25=1.4485 C2-N1=1.4465 C2-C3=1.5266 C2-H20=1.0978 C2-H21=1.1059 C3-C2=1.5266 C3-N4=1.4618 C3-H22=1.0921 C3-H23=1.1008 N4-C3=1.4618 N4-C5=1.4612 N4-Mo8=2.1886 N4-C11=1.4589 C5-N4=1.4612 C5-C6=1.5283 C5-H18=1.0938 C5-H19=1.1012 C6-C5=1.5283 C6-N7=1.4465 C6-H16=1.0975 C6-H17=1.1051 N7-C6=1.4465 N7-Mo8=1.9708 N7-C36=1.4410 Mo8-N1=1.9547 Mo8-N4=2.1886 Mo8-N7=1.9708 Mo8-N9=1.9719 Mo8-N93=1.7747 N9-Mo8=1.9719 N9-C10=1.4481 N9-C47=1.4463 C10-N9=1.4481 C10-C11=1.5289 C10-H12=1.0991 C10-H13=1.1055 C11-N4=1.4589 C11-C10=1.5289 C11-H14=1.0933 C11-H15=1.1022 H12-C10=1.0991 H13-C10=1.1055 H14-C11=1.0933 H15-C11=1.1022 H16-C6=1.0975 H17-C6=1.1051 H18-C5=1.0938 H19-C5=1.1012 H20-C2=1.0978 H21-C2=1.1059 H22-C3=1.0921 H23-C3=1.1008 C24-C25=1.5331 C24-H57=1.0880 C24-H58=1.0876 C24-H59=1.0865 C25-N1=1.4485 C25-C24=1.5331 C25-C26=1.5611 C25-H60=1.1007 C26-C25=1.5611 C26-C27=1.4941 C26-H61=1.0914 C26-H62=1.0954 C27-C26=1.4941 C27-C28=1.3941 C27-C34=1.3930 C28-C27=1.3941 C28-C29=1.3803 C28-H63=1.0835 C29-C28=1.3803 C29-C30=1.3941 C29-H64=1.0815 C30-C29=1.3941 C30-C31=1.4882 C30-C33=1.3931 C31-C30=1.4882 C31-Cl32=1.8226 C31-H65=1.0885 C31-H66=1.0886 Cl32-C31=1.8226 C33-C30=1.3931 C33-C34=1.3815 C33-H67=1.0808 C34-C27=1.3930 C34-C33=1.3815 C34-H68=1.0806 C35-C36=1.5355 C35-H69=1.0875 C35-H70=1.0874 C35-H71=1.0886 C36-N7=1.4410 C36-C35=1.5355 C36-C37=1.5596 C36-H72=1.0964 C37-C36=1.5596 C37-C38=1.4933 C37-H73=1.0951 C37-H74=1.0913 C38-C37=1.4933 C38-C39=1.3935 C38-C45=1.3947 C39-C38=1.3935 C39-C40=1.3798 C39-H75=1.0808 C40-C39=1.3798 C40-C41=1.3943 C40-H76=1.0809 C41-C40=1.3943 C41-C42=1.4858 C41-C44=1.3951 C42-C41=1.4858 C42-Cl43=1.8263 C42-H77=1.0883 C42-H78=1.0883 Cl43-C42=1.8263 C44-C41=1.3951 C44-C45=1.3788 C44-H79=1.0810 C45-C38=1.3947 C45-C44=1.3788 C45-H80=1.0811 C46-C47=1.5348 C46-H81=1.0876 C46-H82=1.0880 C46-H83=1.0868 C47-N9=1.4463 C47-C46=1.5348 C47-C48=1.5687 C47-H84=1.0992 C48-C47=1.5687 C48-C49=1.4900 C48-H85=1.0923 C48-H86=1.0910 C49-C48=1.4900 C49-C50=1.3971 C49-C56=1.3956 C50-C49=1.3971 C50-C51=1.3799 C50-H87=1.0808 C51-C50=1.3799 C51-C52=1.3937 C51-H88=1.0812 C52-C51=1.3937 C52-C53=1.4830 C52-C55=1.3990 C53-C52=1.4830 C53-Cl54=1.8323 C53-H89=1.0884 C53-H90=1.0882 Cl54-C53=1.8323 C55-C52=1.3990 C55-C56=1.3791 C55-H91=1.0816 C56-C49=1.3956 C56-C55=1.3791 C56-H92=1.0885 H57-C24=1.0880 H58-C24=1.0876 H59-C24=1.0865 H60-C25=1.1007 H61-C26=1.0914 H62-C26=1.0954 H63-C28=1.0835 H64-C29=1.0815 H65-C31=1.0885 H66-C31=1.0886 H67-C33=1.0808 H68-C34=1.0806 H69-C35=1.0875 H70-C35=1.0874 H71-C35=1.0886 H72-C36=1.0964 H73-C37=1.0951 H74-C37=1.0913 H75-C39=1.0808 H76-C40=1.0809 H77-C42=1.0883 H78-C42=1.0883 H79-C44=1.0810 H80-C45=1.0811 H81-C46=1.0876 H82-C46=1.0880 H83-C46=1.0868 H84-C47=1.0992 H85-C48=1.0923 H86-C48=1.0910 H87-C50=1.0808 H88-C51=1.0812 H89-C53=1.0884 H90-C53=1.0882 H91-C55=1.0816 H92-C56=1.0885 N93-Mo8=1.7747 N93-N94=1.3424 N94-N93=1.3424 N94-H95=1.0224 N94-H96=1.0209 H95-N94=1.0224 H96-N94=1.0209 C H Rav=1.0906 sigma=0.0073 Rmin=1.0806 Rmax=1.1059 48 C C Rav=1.4493 sigma=0.0682 Rmin=1.3788 Rmax=1.5687 33 N H Rav=1.0217 sigma=0.0008 Rmin=1.0209 Rmax=1.0224 2 N C Rav=1.4510 sigma=0.0072 Rmin=1.4410 Rmax=1.4618 9 N N Rav=1.3424 sigma=0.0000 Rmin=1.3424 Rmax=1.3424 1 Cl C Rav=1.8270 sigma=0.0040 Rmin=1.8226 Rmax=1.8323 3 Mo N Rav=1.9721 sigma=0.1313 Rmin=1.7747 Rmax=2.1886 5 selected bond angles (degree) -------------------- Mo8-N1-C2=122.96 C25-N1-C2=115.70 C25-N1-Mo8=120.96 C3-C2-N1=107.72 H20-C2-N1=111.95 H20-C2-C3=108.63 H21-C2-N1=111.03 H21-C2-C3=110.41 H21-C2-H20=107.10 N4-C3-C2=108.58 H22-C3-C2=108.20 H22-C3-N4=108.18 H23-C3-C2=111.70 H23-C3-N4=111.39 H23-C3-H22=108.67 C5-N4-C3=110.74 Mo8-N4-C3=109.30 Mo8-N4-C5=108.53 C11-N4-C3=111.06 C11-N4-C5=111.02 C11-N4-Mo8=106.05 C6-C5-N4=109.48 H18-C5-N4=108.09 H18-C5-C6=107.83 H19-C5-N4=111.25 H19-C5-C6=111.35 H19-C5-H18=108.71 N7-C6-C5=108.47 H16-C6-C5=108.18 H16-C6-N7=111.94 H17-C6-C5=110.13 H17-C6-N7=111.20 H17-C6-H16=106.88 Mo8-N7-C6=117.72 C36-N7-C6=114.59 C36-N7-Mo8=127.65 N4-Mo8-N1= 76.78 N7-Mo8-N1=106.59 N7-Mo8-N4= 79.94 N9-Mo8-N1=111.77 N9-Mo8-N4= 78.83 N9-Mo8-N7=129.94 N93-Mo8-N1=110.82 N93-Mo8-N4=172.27 N93-Mo8-N7= 96.09 N93-Mo8-N9= 99.05 C10-N9-Mo8=119.30 C47-N9-Mo8=124.43 C47-N9-C10=114.80 C11-C10-N9=109.46 H12-C10-N9=111.87 H12-C10-C11=107.75 H13-C10-N9=110.88 H13-C10-C11=110.03 H13-C10-H12=106.77 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=345.15 C3-C2-N1-C25=158.01 H20-C2-N1-Mo8=225.79 H20-C2-N1-C25= 38.66 H21-C2-N1-Mo8=106.15 H21-C2-N1-C25=279.02 N4-C3-C2-N1= 36.16 N4-C3-C2-H20=157.61 N4-C3-C2-H21=274.77 H22-C3-C2-N1=278.97 H22-C3-C2-H20= 40.42 H22-C3-C2-H21=157.57 H23-C3-C2-N1=159.39 H23-C3-C2-H20=280.84 H23-C3-C2-H21= 38.00 C5-N4-C3-C2= 78.48 C5-N4-C3-H22=195.69 C5-N4-C3-H23=315.07 Mo8-N4-C3-C2=318.97 Mo8-N4-C3-H22= 76.18 Mo8-N4-C3-H23=195.55 C11-N4-C3-C2=202.31 C11-N4-C3-H22=319.52 C11-N4-C3-H23= 78.89 C6-C5-N4-C3=204.42 C6-C5-N4-Mo8=324.40 C6-C5-N4-C11= 80.57 H18-C5-N4-C3=321.63 H18-C5-N4-Mo8= 81.61 H18-C5-N4-C11=197.78 H19-C5-N4-C3= 80.92 H19-C5-N4-Mo8=200.90 H19-C5-N4-C11=317.07 N7-C6-C5-N4= 43.73 N7-C6-C5-H18=286.36 N7-C6-C5-H19=167.17 H16-C6-C5-N4=165.35 H16-C6-C5-H18= 47.97 H16-C6-C5-H19=288.79 H17-C6-C5-N4=281.83 H17-C6-C5-H18=164.46 H17-C6-C5-H19= 45.27 Mo8-N7-C6-C5=328.12 Mo8-N7-C6-H16=208.83 Mo8-N7-C6-H17= 89.36 C36-N7-C6-C5=146.12 C36-N7-C6-H16= 26.84 C36-N7-C6-H17=267.36 N4-Mo8-N1-C2=354.17 N4-Mo8-N1-C25=181.67 N7-Mo8-N1-C2=279.07 N7-Mo8-N1-C25=106.57 N9-Mo8-N1-C2= 66.22 N9-Mo8-N1-C25=253.72 N93-Mo8-N1-C2=175.68 N93-Mo8-N1-C25= 3.18 N1-Mo8-N4-C3= 26.31 N1-Mo8-N4-C5=265.44 N1-Mo8-N4-C11=146.10 N7-Mo8-N4-C3=136.15 N7-Mo8-N4-C5= 15.28 N7-Mo8-N4-C11=255.95 N9-Mo8-N4-C3=270.54 N9-Mo8-N4-C5=149.68 N9-Mo8-N4-C11= 30.34 N93-Mo8-N4-C3=195.77 N93-Mo8-N4-C5= 74.90 N93-Mo8-N4-C11=315.56 N1-Mo8-N7-C6= 82.65 N1-Mo8-N7-C36=264.94 N4-Mo8-N7-C6= 9.82 N4-Mo8-N7-C36=192.11 N9-Mo8-N7-C6=303.72 N9-Mo8-N7-C36=126.01 N93-Mo8-N7-C6=196.52 N93-Mo8-N7-C36= 18.82 C10-N9-Mo8-N1=277.73 C10-N9-Mo8-N4=348.47 C10-N9-Mo8-N7= 55.05 C10-N9-Mo8-N93=160.91 C47-N9-Mo8-N1=112.29 C47-N9-Mo8-N4=183.03 C47-N9-Mo8-N7=249.61 C47-N9-Mo8-N93=355.47 C11-C10-N9-Mo8=350.72 C11-C10-N9-C47=157.52 H12-C10-N9-Mo8=231.37 H12-C10-N9-C47= 38.17 H13-C10-N9-Mo8=112.30 H13-C10-N9-C47=279.10 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 258 : : # atomic orbitals 254 : : # shells 146 : : # electrons 251 : : 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 -137.8344712 -0.137834E+03 0.102E-04 0.15 0.0 T 2 -137.8344712 0.334074E-08 0.495E-04 0.15 20.6 T 3 -137.8344712 -0.344281E-08 0.878E-05 0.15 116.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0529368 -28.6519 ... ... ... ... 120 2.0000 -0.3864435 -10.5157 121 2.0000 -0.3521903 -9.5836 122 2.0000 -0.3499323 -9.5221 123 2.0000 -0.3366377 -9.1604 124 2.0000 -0.3242369 -8.8229 125 2.0000 -0.3202552 -8.7146 126 0.9385 -0.2396657 -6.5216 (HOMO) 127 0.0455 -0.2341841 -6.3725 (LUMO) 128 0.0134 -0.2329954 -6.3401 129 0.0026 -0.2314096 -6.2970 130 -0.2215020 -6.0274 131 -0.2191375 -5.9630 ... ... ... 254 1.6739632 45.5509 ------------------------------------------------------------- HL-Gap 0.0054816 Eh 0.1492 eV Fermi-level -0.2585183 Eh -7.0346 eV SCC (total) 0 d, 0 h, 0 min, 0.118 sec SCC setup ... 0 min, 0.003 sec ( 2.257%) Dispersion ... 0 min, 0.002 sec ( 1.365%) classical contributions ... 0 min, 0.000 sec ( 0.250%) integral evaluation ... 0 min, 0.013 sec ( 10.605%) iterations ... 0 min, 0.039 sec ( 32.986%) molecular gradient ... 0 min, 0.061 sec ( 51.122%) printout ... 0 min, 0.002 sec ( 1.380%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -136.003704136809 Eh :: :: total w/o Gsasa/hb -135.960163566926 Eh :: :: gradient norm 0.000484648625 Eh/a0 :: :: HOMO-LUMO gap 0.149161052390 eV :: ::.................................................:: :: SCC energy -137.834471157284 Eh :: :: -> isotropic ES 0.095893220985 Eh :: :: -> anisotropic ES 0.020114736063 Eh :: :: -> anisotropic XC 0.082105969654 Eh :: :: -> dispersion -0.137478930430 Eh :: :: -> Gsolv -0.051229553905 Eh :: :: -> Gelec -0.007688984021 Eh :: :: -> Gsasa -0.048064449756 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.825022268842 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 : 0.00049 estimated CPU time 37.67 min estimated wall time 4.71 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -8.04 3.27 12.76 14.76 16.00 20.14 eigval : 24.31 28.48 36.09 37.70 39.13 43.92 eigval : 46.01 51.28 57.16 59.87 67.67 68.53 eigval : 78.41 89.67 96.48 104.03 105.90 117.18 eigval : 124.39 129.33 144.44 158.75 175.33 180.64 eigval : 188.04 192.67 203.04 211.78 212.40 222.95 eigval : 224.21 238.17 240.66 257.06 264.31 265.44 eigval : 271.03 280.10 285.08 287.11 295.09 308.37 eigval : 316.50 333.20 338.55 346.38 356.88 369.91 eigval : 370.79 375.97 377.52 379.15 384.38 386.33 eigval : 398.90 401.43 411.49 416.01 420.08 425.82 eigval : 428.40 438.93 447.31 471.08 483.67 501.21 eigval : 520.08 528.45 542.88 562.44 578.04 585.22 eigval : 596.09 608.53 609.47 609.82 610.72 627.15 eigval : 640.17 649.47 655.01 685.99 690.20 706.22 eigval : 723.79 755.97 764.28 780.48 799.42 805.29 eigval : 807.52 821.88 833.29 838.54 853.90 859.23 eigval : 863.82 863.95 869.60 870.75 875.39 880.49 eigval : 884.24 892.59 892.73 894.65 900.24 902.96 eigval : 908.86 909.84 911.68 915.27 918.74 919.72 eigval : 921.14 926.41 970.35 976.52 981.81 986.06 eigval : 987.78 1013.44 1014.71 1016.63 1034.68 1037.42 eigval : 1042.07 1056.45 1059.94 1068.42 1074.34 1079.72 eigval : 1081.95 1084.70 1089.19 1097.85 1100.60 1102.94 eigval : 1103.68 1105.55 1131.33 1134.61 1143.24 1144.85 eigval : 1145.18 1146.11 1152.12 1157.27 1165.78 1170.24 eigval : 1173.08 1183.09 1191.83 1194.58 1196.47 1199.19 eigval : 1201.19 1201.54 1203.78 1209.02 1210.55 1216.33 eigval : 1220.76 1222.58 1240.07 1242.62 1248.70 1249.17 eigval : 1251.59 1254.97 1261.16 1266.89 1269.53 1281.33 eigval : 1285.65 1286.14 1297.34 1302.70 1303.51 1305.14 eigval : 1321.92 1323.08 1324.61 1330.59 1333.59 1335.99 eigval : 1337.55 1340.35 1341.02 1342.01 1347.60 1352.18 eigval : 1398.00 1400.20 1401.49 1416.87 1417.65 1419.15 eigval : 1425.59 1426.66 1427.04 1451.73 1451.95 1453.06 eigval : 1460.62 1463.24 1465.97 1473.84 1479.45 1483.19 eigval : 1489.40 1490.49 1491.83 1492.77 1496.15 1497.14 eigval : 1497.83 1499.46 1505.00 1509.73 1512.61 1512.89 eigval : 1521.93 1541.65 1553.90 1590.14 2774.38 2778.65 eigval : 2785.02 2841.02 2849.67 2860.32 2864.30 2866.35 eigval : 2883.97 2896.24 2899.99 2910.89 2931.66 2933.11 eigval : 2958.35 2963.55 2968.83 2974.73 2975.87 2977.11 eigval : 2979.17 2979.77 2989.67 2991.67 2992.72 2995.74 eigval : 2998.54 3000.59 3020.75 3025.01 3025.84 3029.31 eigval : 3031.44 3033.12 3036.57 3041.50 3043.83 3045.24 eigval : 3059.36 3059.69 3062.72 3063.33 3064.29 3067.50 eigval : 3072.68 3076.41 3078.04 3080.58 3184.05 3220.38 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0529371 -28.6519 ... ... ... ... 114 2.0000 -0.4019983 -10.9389 115 2.0000 -0.3982025 -10.8356 116 2.0000 -0.3964568 -10.7881 117 2.0000 -0.3927839 -10.6882 118 2.0000 -0.3917236 -10.6593 119 2.0000 -0.3886355 -10.5753 120 2.0000 -0.3864435 -10.5157 121 2.0000 -0.3521904 -9.5836 122 2.0000 -0.3499323 -9.5221 123 2.0000 -0.3366378 -9.1604 124 2.0000 -0.3242370 -8.8229 125 2.0000 -0.3202552 -8.7146 126 0.9385 -0.2396658 -6.5216 (HOMO) 127 0.0455 -0.2341840 -6.3725 (LUMO) 128 0.0134 -0.2329952 -6.3401 129 0.0026 -0.2314095 -6.2970 130 -0.2215019 -6.0274 131 -0.2191372 -5.9630 132 -0.2187592 -5.9527 133 -0.2058270 -5.6008 134 -0.1813232 -4.9341 135 -0.1599374 -4.3521 136 -0.1568334 -4.2677 137 -0.1560719 -4.2469 ... ... ... 254 1.6739629 45.5508 ------------------------------------------------------------- HL-Gap 0.0054818 Eh 0.1492 eV Fermi-level -0.2585184 Eh -7.0346 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.272 27.022 7.720 2 6 C 3.818 0.027 20.099 6.380 3 6 C 3.838 -0.001 20.564 6.451 4 7 N 3.548 -0.096 23.106 7.139 5 6 C 3.845 0.000 20.542 6.447 6 6 C 3.861 0.027 20.081 6.373 7 7 N 2.676 -0.282 27.271 7.756 8 42 Mo 5.005 0.426 368.777 39.497 9 7 N 2.673 -0.282 27.277 7.757 10 6 C 3.840 0.030 20.037 6.368 11 6 C 3.874 0.002 20.494 6.437 12 1 H 0.923 0.032 2.555 2.500 13 1 H 0.922 0.021 2.714 2.576 14 1 H 0.924 0.066 2.135 2.285 15 1 H 0.923 0.032 2.553 2.499 16 1 H 0.924 0.034 2.524 2.484 17 1 H 0.922 0.025 2.653 2.547 18 1 H 0.924 0.065 2.138 2.287 19 1 H 0.923 0.035 2.521 2.483 20 1 H 0.924 0.035 2.515 2.480 21 1 H 0.922 0.024 2.678 2.559 22 1 H 0.924 0.067 2.118 2.276 23 1 H 0.923 0.035 2.519 2.482 24 6 C 3.751 -0.110 22.666 6.789 25 6 C 3.880 0.059 19.552 6.287 26 6 C 3.807 -0.078 21.987 6.675 27 6 C 2.967 0.019 27.580 8.614 28 6 C 2.922 -0.040 28.983 8.829 29 6 C 2.921 -0.037 28.913 8.818 30 6 C 2.997 -0.002 28.075 8.692 31 6 C 3.718 0.028 20.225 6.424 32 17 Cl 0.914 -0.252 107.134 15.835 33 6 C 2.921 -0.037 28.926 8.820 34 6 C 2.921 -0.041 29.012 8.833 35 6 C 3.751 -0.109 22.650 6.787 36 6 C 3.835 0.059 19.569 6.294 37 6 C 3.807 -0.070 21.839 6.652 38 6 C 2.968 0.007 27.868 8.659 39 6 C 2.922 -0.041 29.009 8.832 40 6 C 2.921 -0.038 28.936 8.821 41 6 C 2.997 -0.005 28.129 8.700 42 6 C 3.718 0.028 20.222 6.424 43 17 Cl 0.913 -0.256 107.286 15.846 44 6 C 2.921 -0.037 28.930 8.820 45 6 C 2.923 -0.042 29.046 8.838 46 6 C 3.751 -0.109 22.649 6.787 47 6 C 3.846 0.060 19.544 6.289 48 6 C 3.806 -0.081 22.035 6.682 49 6 C 2.967 0.016 27.646 8.625 50 6 C 2.920 -0.044 29.104 8.847 51 6 C 2.920 -0.038 28.946 8.823 52 6 C 2.996 -0.009 28.231 8.716 53 6 C 3.717 0.029 20.203 6.421 54 17 Cl 0.912 -0.263 107.497 15.862 55 6 C 2.920 -0.041 29.013 8.833 56 6 C 2.921 -0.038 28.949 8.823 57 1 H 0.925 0.040 2.445 2.445 58 1 H 0.925 0.043 2.411 2.428 59 1 H 0.925 0.044 2.402 2.423 60 1 H 0.923 0.048 2.342 2.393 61 1 H 0.924 0.048 2.342 2.393 62 1 H 0.924 0.063 2.160 2.298 63 1 H 0.925 0.061 2.191 2.315 64 1 H 0.925 0.028 2.616 2.529 65 1 H 0.925 0.069 2.092 2.262 66 1 H 0.925 0.069 2.098 2.265 67 1 H 0.926 0.033 2.539 2.492 68 1 H 0.926 0.039 2.467 2.456 69 1 H 0.925 0.037 2.488 2.467 70 1 H 0.925 0.038 2.482 2.464 71 1 H 0.925 0.039 2.456 2.451 72 1 H 0.924 0.053 2.289 2.366 73 1 H 0.924 0.050 2.318 2.381 74 1 H 0.924 0.038 2.480 2.463 75 1 H 0.926 0.033 2.538 2.491 76 1 H 0.926 0.032 2.563 2.504 77 1 H 0.925 0.068 2.103 2.268 78 1 H 0.925 0.068 2.109 2.271 79 1 H 0.926 0.032 2.556 2.500 80 1 H 0.926 0.031 2.575 2.509 81 1 H 0.925 0.041 2.442 2.444 82 1 H 0.925 0.039 2.461 2.453 83 1 H 0.925 0.040 2.447 2.446 84 1 H 0.923 0.051 2.308 2.376 85 1 H 0.924 0.063 2.164 2.301 86 1 H 0.924 0.046 2.375 2.410 87 1 H 0.926 0.034 2.537 2.491 88 1 H 0.925 0.029 2.601 2.522 89 1 H 0.925 0.065 2.139 2.287 90 1 H 0.925 0.064 2.156 2.296 91 1 H 0.925 0.024 2.666 2.553 92 1 H 0.925 0.060 2.198 2.318 93 7 N 1.837 -0.314 28.975 7.977 94 7 N 2.714 -0.185 25.015 7.428 95 1 H 0.859 0.150 1.404 1.856 96 1 H 0.860 0.150 1.398 1.852 Mol. C6AA /au·bohr⁶ : 112508.154310 Mol. C8AA /au·bohr⁸ : 3140130.727766 Mol. α(0) /au : 527.625035 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 3.288 -- 8 Mo 1.030 2 C 1.006 25 C 1.004 2 6 C 3.987 -- 1 N 1.006 3 C 0.988 20 H 0.956 21 H 0.949 3 6 C 3.975 -- 2 C 0.988 4 N 0.975 23 H 0.966 22 H 0.951 4 7 N 3.433 -- 11 C 0.979 5 C 0.977 3 C 0.975 8 Mo 0.361 5 6 C 3.975 -- 6 C 0.985 4 N 0.977 19 H 0.966 18 H 0.954 6 6 C 3.992 -- 7 N 1.009 5 C 0.985 16 H 0.958 17 H 0.945 7 7 N 3.245 -- 36 C 1.012 6 C 1.009 8 Mo 0.977 8 42 Mo 6.485 -- 93 N 1.838 1 N 1.030 7 N 0.977 9 N 0.977 4 N 0.361 94 N 0.214 9 7 N 3.249 -- 47 C 1.011 10 C 1.009 8 Mo 0.977 10 6 C 3.992 -- 9 N 1.009 11 C 0.985 12 H 0.953 13 H 0.950 11 6 C 3.977 -- 10 C 0.985 4 N 0.979 15 H 0.965 14 H 0.947 12 1 H 0.997 -- 10 C 0.953 13 1 H 0.998 -- 10 C 0.950 14 1 H 0.996 -- 11 C 0.947 15 1 H 0.997 -- 11 C 0.965 16 1 H 0.998 -- 6 C 0.958 17 1 H 0.996 -- 6 C 0.945 18 1 H 0.995 -- 5 C 0.954 19 1 H 0.998 -- 5 C 0.966 20 1 H 0.998 -- 2 C 0.956 21 1 H 0.998 -- 2 C 0.949 22 1 H 0.995 -- 3 C 0.951 23 1 H 0.998 -- 3 C 0.966 24 6 C 3.995 -- 25 C 0.998 58 H 0.985 57 H 0.983 59 H 0.981 25 6 C 3.982 -- 1 N 1.004 24 C 0.998 26 C 0.936 60 H 0.930 26 6 C 3.993 -- 27 C 1.026 61 H 0.970 62 H 0.943 25 C 0.936 27 6 C 3.964 -- 34 C 1.392 28 C 1.380 26 C 1.026 28 6 C 3.985 -- 29 C 1.467 27 C 1.380 63 H 0.935 33 C 0.102 29 6 C 3.983 -- 28 C 1.467 30 C 1.384 64 H 0.969 34 C 0.102 30 6 C 3.955 -- 33 C 1.390 29 C 1.384 31 C 1.034 31 6 C 3.918 -- 30 C 1.034 65 H 0.976 66 H 0.976 32 Cl 0.895 32 17 Cl 0.958 -- 31 C 0.895 33 6 C 3.982 -- 34 C 1.460 30 C 1.390 67 H 0.969 28 C 0.102 34 6 C 3.983 -- 33 C 1.460 27 C 1.392 68 H 0.968 29 C 0.102 35 6 C 3.993 -- 36 C 0.993 69 H 0.985 70 H 0.984 71 H 0.981 36 6 C 3.982 -- 7 N 1.012 35 C 0.993 37 C 0.937 72 H 0.929 37 6 C 3.991 -- 38 C 1.026 74 H 0.970 73 H 0.954 36 C 0.937 38 6 C 3.956 -- 39 C 1.386 45 C 1.379 37 C 1.026 39 6 C 3.981 -- 40 C 1.465 38 C 1.386 75 H 0.969 40 6 C 3.975 -- 39 C 1.465 41 C 1.382 76 H 0.969 45 C 0.100 41 6 C 3.938 -- 40 C 1.382 44 C 1.378 42 C 1.039 42 6 C 3.916 -- 41 C 1.039 78 H 0.977 77 H 0.976 43 Cl 0.889 43 17 Cl 0.950 -- 42 C 0.889 44 6 C 3.978 -- 45 C 1.473 41 C 1.378 79 H 0.969 45 6 C 3.979 -- 44 C 1.473 38 C 1.379 80 H 0.967 40 C 0.100 46 6 C 3.993 -- 47 C 0.997 81 H 0.985 83 H 0.982 82 H 0.982 47 6 C 3.982 -- 9 N 1.011 46 C 0.997 84 H 0.936 48 C 0.927 48 6 C 3.988 -- 49 C 1.032 86 H 0.971 85 H 0.947 47 C 0.927 49 6 C 3.956 -- 56 C 1.374 50 C 1.370 48 C 1.032 50 6 C 3.966 -- 51 C 1.468 49 C 1.370 87 H 0.968 51 6 C 3.984 -- 50 C 1.468 52 C 1.385 88 H 0.969 52 6 C 3.930 -- 51 C 1.385 55 C 1.358 53 C 1.044 53 6 C 3.912 -- 52 C 1.044 90 H 0.978 89 H 0.976 54 Cl 0.879 54 17 Cl 0.940 -- 53 C 0.879 55 6 C 3.966 -- 56 C 1.471 52 C 1.358 91 H 0.968 56 6 C 3.984 -- 55 C 1.471 49 C 1.374 92 H 0.918 57 1 H 0.998 -- 24 C 0.983 58 1 H 0.998 -- 24 C 0.985 59 1 H 0.998 -- 24 C 0.981 60 1 H 0.996 -- 25 C 0.930 61 1 H 0.997 -- 26 C 0.970 62 1 H 0.994 -- 26 C 0.943 63 1 H 0.995 -- 28 C 0.935 64 1 H 0.999 -- 29 C 0.969 65 1 H 0.995 -- 31 C 0.976 66 1 H 0.995 -- 31 C 0.976 67 1 H 0.999 -- 33 C 0.969 68 1 H 0.998 -- 34 C 0.968 69 1 H 0.998 -- 35 C 0.985 70 1 H 0.998 -- 35 C 0.984 71 1 H 0.998 -- 35 C 0.981 72 1 H 0.996 -- 36 C 0.929 73 1 H 0.996 -- 37 C 0.954 74 1 H 0.998 -- 37 C 0.970 75 1 H 0.998 -- 39 C 0.969 76 1 H 0.999 -- 40 C 0.969 77 1 H 0.995 -- 42 C 0.976 78 1 H 0.995 -- 42 C 0.977 79 1 H 0.999 -- 44 C 0.969 80 1 H 0.999 -- 45 C 0.967 81 1 H 0.998 -- 46 C 0.985 82 1 H 0.998 -- 46 C 0.982 83 1 H 0.998 -- 46 C 0.982 84 1 H 0.995 -- 47 C 0.936 85 1 H 0.995 -- 48 C 0.947 86 1 H 0.997 -- 48 C 0.971 87 1 H 0.998 -- 50 C 0.968 88 1 H 0.999 -- 51 C 0.969 89 1 H 0.995 -- 53 C 0.976 90 1 H 0.995 -- 53 C 0.978 91 1 H 0.999 -- 55 C 0.968 92 1 H 0.995 -- 56 C 0.918 93 7 N 3.158 -- 8 Mo 1.838 94 N 1.138 94 7 N 3.239 -- 93 N 1.138 96 H 0.935 95 H 0.932 8 Mo 0.214 95 1 H 0.965 -- 94 N 0.932 96 1 H 0.969 -- 94 N 0.935 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.291 -0.037 -1.597 full: -0.273 -0.775 -1.929 5.329 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -30.332 12.808 14.692 44.393 20.383 15.640 q+dip: -28.345 17.988 33.834 44.430 12.989 -5.489 full: -29.953 18.384 31.338 44.136 15.676 -1.385 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 769.1423504 center of mass at/Å : -4.1254881 -4.4435277 4.0445363 moments of inertia/u·Å² : 0.8311881E+04 0.1391427E+05 0.1923413E+05 rotational constants/cm⁻¹ : 0.2028137E-02 0.1211535E-02 0.8764439E-03 * 91 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4464747 2 6 C 3 6 C 1.5265777 3 6 C 4 7 N 1.4617971 4 7 N 5 6 C 1.4612421 5 6 C 6 6 C 1.5282561 6 6 C 7 7 N 1.4465180 1 7 N 8 42 Mo 1.9546977 7 7 N 8 42 Mo 1.9707875 8 42 Mo 9 7 N 1.9718581 (max) 9 7 N 10 6 C 1.4480594 4 7 N 11 6 C 1.4588725 10 6 C 11 6 C 1.5289212 10 6 C 12 1 H 1.0991393 10 6 C 13 1 H 1.1055387 11 6 C 14 1 H 1.0932986 11 6 C 15 1 H 1.1021906 6 6 C 16 1 H 1.0975376 6 6 C 17 1 H 1.1050702 5 6 C 18 1 H 1.0937541 5 6 C 19 1 H 1.1012136 2 6 C 20 1 H 1.0978260 2 6 C 21 1 H 1.1059066 3 6 C 22 1 H 1.0920669 3 6 C 23 1 H 1.1008425 1 7 N 25 6 C 1.4484711 24 6 C 25 6 C 1.5330880 27 6 C 28 6 C 1.3941170 28 6 C 29 6 C 1.3802580 29 6 C 30 6 C 1.3941312 30 6 C 31 6 C 1.4881627 30 6 C 33 6 C 1.3931114 27 6 C 34 6 C 1.3930485 33 6 C 34 6 C 1.3814796 7 7 N 36 6 C 1.4410358 35 6 C 36 6 C 1.5355283 38 6 C 39 6 C 1.3935255 39 6 C 40 6 C 1.3798399 40 6 C 41 6 C 1.3943393 41 6 C 42 6 C 1.4858486 41 6 C 44 6 C 1.3951322 38 6 C 45 6 C 1.3947477 44 6 C 45 6 C 1.3787657 9 7 N 47 6 C 1.4462623 46 6 C 47 6 C 1.5348293 49 6 C 50 6 C 1.3970839 50 6 C 51 6 C 1.3799342 51 6 C 52 6 C 1.3936859 52 6 C 53 6 C 1.4830277 52 6 C 55 6 C 1.3989504 49 6 C 56 6 C 1.3956432 55 6 C 56 6 C 1.3791129 24 6 C 57 1 H 1.0880147 24 6 C 58 1 H 1.0875657 24 6 C 59 1 H 1.0865041 25 6 C 60 1 H 1.1006575 26 6 C 61 1 H 1.0914150 26 6 C 62 1 H 1.0954008 28 6 C 63 1 H 1.0835304 29 6 C 64 1 H 1.0814779 31 6 C 65 1 H 1.0884952 31 6 C 66 1 H 1.0885883 33 6 C 67 1 H 1.0808431 34 6 C 68 1 H 1.0806085 35 6 C 69 1 H 1.0875165 35 6 C 70 1 H 1.0874134 35 6 C 71 1 H 1.0885692 36 6 C 72 1 H 1.0964239 37 6 C 73 1 H 1.0950640 37 6 C 74 1 H 1.0912777 39 6 C 75 1 H 1.0808388 40 6 C 76 1 H 1.0808926 42 6 C 77 1 H 1.0883451 42 6 C 78 1 H 1.0883464 44 6 C 79 1 H 1.0809659 45 6 C 80 1 H 1.0810724 46 6 C 81 1 H 1.0875608 46 6 C 82 1 H 1.0879898 46 6 C 83 1 H 1.0868340 47 6 C 84 1 H 1.0991965 48 6 C 85 1 H 1.0922580 48 6 C 86 1 H 1.0909607 50 6 C 87 1 H 1.0807975 51 6 C 88 1 H 1.0812236 53 6 C 89 1 H 1.0884167 53 6 C 90 1 H 1.0881603 55 6 C 91 1 H 1.0816342 56 6 C 92 1 H 1.0885092 8 42 Mo 93 7 N 1.7746804 93 7 N 94 7 N 1.3423982 94 7 N 95 1 H 1.0224329 94 7 N 96 1 H 1.0209154 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 48 1.0905782 1.1059066 1.0806085 6 C 6 C 27 1.4318943 1.5355283 1.3787657 1 H 7 N 2 1.0216742 1.0224329 1.0209154 6 C 7 N 9 1.4509703 1.4617971 1.4410358 7 N 7 N 1 1.3423982 1.3423982 1.3423982 7 N 42 Mo 4 1.9180059 1.9718581 1.7746804 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -8.04 3.27 12.76 14.76 16.00 20.14 eigval : 24.31 28.48 36.09 37.70 39.13 43.92 eigval : 46.01 51.28 57.16 59.87 67.67 68.53 eigval : 78.41 89.67 96.48 104.03 105.90 117.18 eigval : 124.39 129.33 144.44 158.75 175.33 180.64 eigval : 188.04 192.67 203.04 211.78 212.40 222.95 eigval : 224.21 238.17 240.66 257.06 264.31 265.44 eigval : 271.03 280.10 285.08 287.11 295.09 308.37 eigval : 316.50 333.20 338.55 346.38 356.88 369.91 eigval : 370.79 375.97 377.52 379.15 384.38 386.33 eigval : 398.90 401.43 411.49 416.01 420.08 425.82 eigval : 428.40 438.93 447.31 471.08 483.67 501.21 eigval : 520.08 528.45 542.88 562.44 578.04 585.22 eigval : 596.09 608.53 609.47 609.82 610.72 627.15 eigval : 640.17 649.47 655.01 685.99 690.20 706.22 eigval : 723.79 755.97 764.28 780.48 799.42 805.29 eigval : 807.52 821.88 833.29 838.54 853.90 859.23 eigval : 863.82 863.95 869.60 870.75 875.39 880.49 eigval : 884.24 892.59 892.73 894.65 900.24 902.96 eigval : 908.86 909.84 911.68 915.27 918.74 919.72 eigval : 921.14 926.41 970.35 976.52 981.81 986.06 eigval : 987.78 1013.44 1014.71 1016.63 1034.68 1037.42 eigval : 1042.07 1056.45 1059.94 1068.42 1074.34 1079.72 eigval : 1081.95 1084.70 1089.19 1097.85 1100.60 1102.94 eigval : 1103.68 1105.55 1131.33 1134.61 1143.24 1144.85 eigval : 1145.18 1146.11 1152.12 1157.27 1165.78 1170.24 eigval : 1173.08 1183.09 1191.83 1194.58 1196.47 1199.19 eigval : 1201.19 1201.54 1203.78 1209.02 1210.55 1216.33 eigval : 1220.76 1222.58 1240.07 1242.62 1248.70 1249.17 eigval : 1251.59 1254.97 1261.16 1266.89 1269.53 1281.33 eigval : 1285.65 1286.14 1297.34 1302.70 1303.51 1305.14 eigval : 1321.92 1323.08 1324.61 1330.59 1333.59 1335.99 eigval : 1337.55 1340.35 1341.02 1342.01 1347.60 1352.18 eigval : 1398.00 1400.20 1401.49 1416.87 1417.65 1419.15 eigval : 1425.59 1426.66 1427.04 1451.73 1451.95 1453.06 eigval : 1460.62 1463.24 1465.97 1473.84 1479.45 1483.19 eigval : 1489.40 1490.49 1491.83 1492.77 1496.15 1497.14 eigval : 1497.83 1499.46 1505.00 1509.73 1512.61 1512.89 eigval : 1521.93 1541.65 1553.90 1590.14 2774.38 2778.65 eigval : 2785.02 2841.02 2849.67 2860.32 2864.30 2866.35 eigval : 2883.97 2896.24 2899.99 2910.89 2931.66 2933.11 eigval : 2958.35 2963.55 2968.83 2974.73 2975.87 2977.11 eigval : 2979.17 2979.77 2989.67 2991.67 2992.72 2995.74 eigval : 2998.54 3000.59 3020.75 3025.01 3025.84 3029.31 eigval : 3031.44 3033.12 3036.57 3041.50 3043.83 3045.24 eigval : 3059.36 3059.69 3062.72 3063.33 3064.29 3067.50 eigval : 3072.68 3076.41 3078.04 3080.58 3184.05 3220.38 reduced masses (amu) 1: 22.59 2: 21.35 3: 21.23 4: 23.45 5: 22.86 6: 22.98 7: 26.48 8: 19.78 9: 25.94 10: 26.97 11: 22.43 12: 18.72 13: 23.55 14: 21.38 15: 15.90 16: 20.84 17: 18.13 18: 14.12 19: 13.20 20: 17.08 21: 14.56 22: 14.09 23: 13.62 24: 15.51 25: 19.98 26: 17.96 27: 12.27 28: 14.27 29: 15.31 30: 17.52 31: 17.20 32: 15.44 33: 16.85 34: 17.50 35: 15.63 36: 19.65 37: 16.73 38: 16.35 39: 20.76 40: 22.73 41: 13.35 42: 6.23 43: 6.08 44: 12.10 45: 4.97 46: 6.54 47: 13.68 48: 12.36 49: 14.60 50: 13.62 51: 8.57 52: 10.36 53: 9.80 54: 15.21 55: 15.25 56: 15.86 57: 13.48 58: 13.69 59: 10.24 60: 14.60 61: 13.07 62: 9.10 63: 11.49 64: 9.04 65: 9.28 66: 9.09 67: 11.29 68: 10.84 69: 9.82 70: 12.59 71: 15.26 72: 12.69 73: 12.01 74: 11.48 75: 11.01 76: 10.44 77: 12.39 78: 11.64 79: 11.80 80: 11.22 81: 11.40 82: 31.11 83: 14.09 84: 10.88 85: 10.49 86: 12.05 87: 11.23 88: 11.25 89: 11.22 90: 12.96 91: 10.23 92: 10.18 93: 9.47 94: 10.97 95: 11.32 96: 11.22 97: 5.06 98: 9.26 99: 9.74 100: 10.22 101: 6.24 102: 5.79 103: 6.62 104: 6.50 105: 7.99 106: 8.76 107: 7.35 108: 6.78 109: 3.41 110: 3.86 111: 4.56 112: 7.99 113: 9.42 114: 8.95 115: 8.55 116: 5.38 117: 5.34 118: 5.37 119: 4.67 120: 5.12 121: 3.81 122: 2.91 123: 4.69 124: 6.35 125: 6.54 126: 3.92 127: 4.02 128: 3.99 129: 7.79 130: 7.93 131: 8.74 132: 8.01 133: 7.23 134: 8.69 135: 8.65 136: 8.69 137: 7.14 138: 7.01 139: 7.24 140: 6.31 141: 6.60 142: 5.94 143: 8.43 144: 7.67 145: 7.21 146: 7.22 147: 7.22 148: 6.20 149: 3.63 150: 2.91 151: 2.75 152: 4.72 153: 6.78 154: 7.00 155: 4.31 156: 3.22 157: 2.89 158: 3.21 159: 7.18 160: 8.03 161: 5.52 162: 7.92 163: 4.60 164: 4.73 165: 3.94 166: 4.08 167: 4.95 168: 2.64 169: 4.81 170: 2.20 171: 2.49 172: 5.67 173: 5.90 174: 6.20 175: 4.71 176: 4.43 177: 5.45 178: 5.50 179: 4.05 180: 7.30 181: 7.67 182: 6.09 183: 5.39 184: 4.75 185: 7.68 186: 3.49 187: 3.24 188: 3.25 189: 4.07 190: 3.93 191: 3.77 192: 3.89 193: 4.43 194: 4.47 195: 3.91 196: 4.44 197: 11.11 198: 5.23 199: 11.21 200: 11.07 201: 10.26 202: 5.95 203: 4.24 204: 4.01 205: 3.11 206: 3.16 207: 3.17 208: 9.51 209: 9.38 210: 9.65 211: 2.30 212: 2.29 213: 2.34 214: 1.98 215: 2.40 216: 2.32 217: 2.02 218: 1.94 219: 2.27 220: 9.08 221: 9.18 222: 9.25 223: 1.85 224: 1.83 225: 1.76 226: 1.94 227: 2.05 228: 1.63 229: 4.82 230: 7.62 231: 1.71 232: 1.71 233: 2.35 234: 10.68 235: 11.35 236: 11.09 237: 11.24 238: 11.43 239: 1.77 240: 1.79 241: 1.77 242: 1.75 243: 1.73 244: 1.73 245: 1.75 246: 1.72 247: 1.59 248: 1.62 249: 1.62 250: 1.73 251: 1.75 252: 1.74 253: 1.72 254: 1.71 255: 1.79 256: 1.75 257: 1.75 258: 1.72 259: 1.72 260: 1.75 261: 1.47 262: 1.47 263: 1.53 264: 2.05 265: 2.05 266: 1.98 267: 1.83 268: 1.91 269: 1.91 270: 1.93 271: 1.79 272: 1.72 273: 1.38 274: 1.45 275: 1.79 276: 1.52 277: 1.82 278: 1.78 279: 1.78 280: 1.85 281: 1.77 282: 1.78 283: 1.87 284: 1.87 285: 1.88 286: 1.88 287: 1.71 288: 1.81 IR intensities (km·mol⁻¹) 1: 0.14 2: 2.71 3: 0.37 4: 5.45 5: 0.11 6: 0.34 7: 12.04 8: 4.81 9: 1.84 10: 8.34 11: 3.65 12: 6.37 13: 0.36 14: 1.66 15: 0.11 16: 10.86 17: 29.80 18: 1.22 19: 2.53 20: 0.32 21: 3.88 22: 4.42 23: 0.14 24: 0.29 25: 5.35 26: 4.21 27: 5.02 28: 1.57 29: 5.43 30: 5.01 31: 0.31 32: 8.06 33: 19.29 34: 46.21 35: 37.08 36: 63.76 37:122.35 38: 89.55 39: 37.55 40: 26.35 41: 12.98 42: 14.54 43: 6.94 44: 4.52 45: 12.36 46: 2.60 47: 82.34 48: 15.01 49: 43.59 50: 1.91 51: 15.21 52: 71.99 53: 15.32 54: 62.88 55: 95.65 56:478.58 57:424.58 58:269.31 59: 16.02 60: 34.86 61: 6.76 62: 34.69 63: 16.29 64: 31.60 65: 43.96 66: 1.37 67: 80.35 68: 17.73 69: 80.32 70: 21.93 71:144.09 72: 21.31 73:548.71 74:584.64 75:656.77 76: 49.03 77:****** 78:****** 79:****** 80:225.74 81:421.43 82:178.70 83:315.28 84:859.10 85:533.06 86:****** 87:203.54 88:215.63 89:118.87 90:345.29 91: 12.63 92:523.11 93: 7.67 94:180.08 95:175.89 96: 3.65 97:474.06 98:181.64 99:110.07 100:147.70 101: 6.30 102: 60.12 103: 0.12 104: 17.45 105: 45.17 106: 37.89 107: 75.47 108: 82.69 109: 0.66 110: 5.58 111: 9.72 112: 42.81 113: 12.13 114: 14.72 115: 75.91 116: 2.59 117: 1.22 118: 2.50 119: 2.09 120: 2.00 121: 2.40 122: 22.43 123: 5.25 124: 31.93 125: 19.96 126: 3.56 127: 0.61 128: 0.35 129: 8.40 130: 85.67 131:112.16 132: 93.50 133: 17.99 134: 2.72 135: 7.32 136: 2.70 137: 0.14 138: 25.27 139: 71.19 140: 9.92 141: 43.40 142: 1.58 143: 70.61 144: 26.01 145:106.33 146: 7.92 147: 28.55 148: 11.62 149: 7.07 150: 3.44 151: 0.94 152: 14.67 153:154.26 154: 52.35 155: 13.50 156: 14.82 157: 12.79 158: 17.02 159:114.27 160: 25.44 161:****** 162:702.15 163:****** 164: 1.90 165: 8.68 166: 22.20 167: 23.46 168: 73.40 169: 13.23 170:178.73 171: 82.22 172:118.63 173:125.42 174: 23.19 175: 19.01 176: 20.09 177:234.00 178:168.80 179:199.76 180:324.86 181:336.55 182:630.85 183:192.57 184:177.80 185:328.67 186: 15.26 187: 3.95 188: 11.35 189: 25.96 190: 98.96 191: 35.60 192:114.65 193: 23.82 194: 49.45 195: 29.25 196: 48.17 197: 7.26 198: 9.81 199:184.04 200: 40.18 201: 11.32 202: 36.94 203: 8.61 204: 16.23 205: 2.05 206: 4.73 207: 7.13 208: 1.67 209: 8.77 210: 2.29 211: 20.40 212:332.24 213:106.90 214: 4.17 215:194.00 216: 38.20 217: 30.56 218: 11.02 219: 88.07 220:****** 221:****** 222: 71.82 223: 14.40 224: 11.80 225: 1.48 226: 4.24 227: 11.94 228: 3.14 229: 20.39 230: 11.80 231: 31.93 232: 31.48 233: 83.47 234: 15.45 235: 1.55 236:****** 237:****** 238:268.85 239:125.51 240:181.89 241: 74.85 242: 44.89 243:106.95 244: 56.94 245: 33.31 246:288.66 247:159.01 248: 75.72 249: 99.84 250: 41.07 251: 33.04 252: 14.17 253: 18.31 254: 35.59 255: 2.90 256: 94.99 257: 10.64 258:119.29 259: 83.29 260:110.95 261: 69.17 262:377.36 263:284.05 264: 8.68 265: 18.09 266: 87.91 267: 24.30 268: 24.58 269: 25.17 270: 39.48 271: 58.31 272: 43.35 273: 90.53 274:105.26 275: 75.18 276: 55.62 277: 50.02 278: 6.30 279:167.08 280: 82.57 281: 31.70 282: 54.06 283:154.39 284:389.88 285:413.52 286:715.91 287: 10.49 288: 5.20 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: 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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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 8.0427605769963328 ................................................... : SETUP : :.................................................: : # frequencies 282 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 8.04 -2.51752 ( 0.07%) -1.59781 ( 99.93%) -1.59843 2 3.27 -3.05106 ( 0.00%) -1.86453 (100.00%) -1.86455 3 12.76 -2.24416 ( 0.42%) -1.46112 ( 99.58%) -1.46443 4 14.76 -2.15779 ( 0.75%) -1.41793 ( 99.25%) -1.42351 5 16.00 -2.11017 ( 1.04%) -1.39411 ( 98.96%) -1.40154 6 20.14 -1.97372 ( 2.57%) -1.32584 ( 97.43%) -1.34248 7 24.31 -1.86250 ( 5.29%) -1.27018 ( 94.71%) -1.30152 8 28.48 -1.76882 ( 9.52%) -1.22328 ( 90.48%) -1.27523 9 36.09 -1.62877 ( 21.35%) -1.15312 ( 78.65%) -1.25466 10 37.70 -1.60298 ( 24.43%) -1.14019 ( 75.57%) -1.25323 11 39.13 -1.58103 ( 27.27%) -1.12918 ( 72.73%) -1.25241 12 43.92 -1.51278 ( 37.32%) -1.09494 ( 62.68%) -1.25088 13 46.01 -1.48541 ( 41.75%) -1.08121 ( 58.25%) -1.24996 14 51.28 -1.42137 ( 52.53%) -1.04904 ( 47.47%) -1.24463 15 57.16 -1.35745 ( 63.07%) -1.01690 ( 36.93%) -1.23169 16 59.87 -1.33020 ( 67.27%) -1.00318 ( 32.73%) -1.22317 17 67.67 -1.25822 ( 77.04%) -0.96691 ( 22.96%) -1.19132 18 68.53 -1.25080 ( 77.92%) -0.96317 ( 22.08%) -1.18728 19 78.41 -1.17184 ( 85.81%) -0.92327 ( 14.19%) -1.13657 20 89.67 -1.09336 ( 91.19%) -0.88349 ( 8.81%) -1.07487 21 96.48 -1.05075 ( 93.27%) -0.86183 ( 6.73%) -1.03804 22 104.03 -1.00697 ( 94.93%) -0.83951 ( 5.07%) -0.99849 23 105.90 -0.99662 ( 95.27%) -0.83422 ( 4.73%) -0.98893 24 117.18 -0.93811 ( 96.79%) -0.80425 ( 3.21%) -0.93381 25 124.39 -0.90368 ( 97.46%) -0.78655 ( 2.54%) -0.90070 26 129.33 -0.88130 ( 97.82%) -0.77500 ( 2.18%) -0.87898 27 144.44 -0.81820 ( 98.58%) -0.74229 ( 1.42%) -0.81713 28 158.75 -0.76466 ( 99.03%) -0.71430 ( 0.97%) -0.76417 29 175.33 -0.70886 ( 99.34%) -0.68486 ( 0.66%) -0.70870 30 180.64 -0.69223 ( 99.42%) -0.67602 ( 0.58%) -0.69214 31 188.04 -0.66996 ( 99.50%) -0.66414 ( 0.50%) -0.66993 32 192.67 -0.65652 ( 99.55%) -0.65693 ( 0.45%) -0.65652 33 203.04 -0.62771 ( 99.63%) -0.64140 ( 0.37%) -0.62776 34 211.78 -0.60472 ( 99.69%) -0.62891 ( 0.31%) -0.60480 35 212.40 -0.60313 ( 99.69%) -0.62804 ( 0.31%) -0.60321 36 222.95 -0.57692 ( 99.75%) -0.61369 ( 0.25%) -0.57702 37 224.21 -0.57389 ( 99.75%) -0.61202 ( 0.25%) -0.57398 38 238.17 -0.54159 ( 99.81%) -0.59413 ( 0.19%) -0.54170 39 240.66 -0.53608 ( 99.81%) -0.59105 ( 0.19%) -0.53618 40 257.06 -0.50138 ( 99.86%) -0.57151 ( 0.14%) -0.50148 41 264.31 -0.48691 ( 99.87%) -0.56327 ( 0.13%) -0.48701 42 265.44 -0.48470 ( 99.87%) -0.56201 ( 0.13%) -0.48480 43 271.03 -0.47395 ( 99.88%) -0.55584 ( 0.12%) -0.47405 44 280.10 -0.45709 ( 99.90%) -0.54609 ( 0.10%) -0.45718 45 285.08 -0.44811 ( 99.91%) -0.54086 ( 0.09%) -0.44820 46 287.11 -0.44453 ( 99.91%) -0.53877 ( 0.09%) -0.44461 47 295.09 -0.43071 ( 99.92%) -0.53064 ( 0.08%) -0.43079 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.110E+27 29356.948 168.751 190.138 ROT 0.114E+09 888.752 2.981 39.847 INT 0.125E+35 30245.700 171.731 229.985 TR 0.206E+29 1481.254 4.968 45.778 TOT 31726.9542 176.6996 275.7636 1153.7948 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.505601E-01 0.834159E+00 0.131024E+00 0.703135E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -135.300568867965 Eh :: ::.................................................:: :: total energy -136.003704135819 Eh :: :: zero point energy 0.783599321979 Eh :: :: G(RRHO) w/o ZPVE -0.080464054125 Eh :: :: G(RRHO) contrib. 0.703135267854 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -136.003704135819 Eh | | TOTAL ENTHALPY -135.169544694027 Eh | | TOTAL FREE ENERGY -135.300568867965 Eh | | GRADIENT NORM 0.000485425452 Eh/α | | HOMO-LUMO GAP 0.149168415556 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:24.138 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 44.270 sec * cpu-time: 0 d, 0 h, 5 min, 47.590 sec * ratio c/w: 7.852 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.132 sec * cpu-time: 0 d, 0 h, 0 min, 1.051 sec * ratio c/w: 7.962 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 9.603 sec * cpu-time: 0 d, 0 h, 1 min, 16.706 sec * ratio c/w: 7.988 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 34.259 sec * cpu-time: 0 d, 0 h, 4 min, 27.892 sec * ratio c/w: 7.820 speedup