----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:48:59.045 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node310 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 254 : : # atomic orbitals 250 : : # shells 144 : : # electrons 246 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -134.7562265 -0.134756E+03 0.167E-04 0.30 0.0 T 2 -134.7562265 -0.103995E-09 0.208E-04 0.30 49.3 T 3 -134.7562265 -0.396653E-09 0.111E-04 0.30 92.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0536087 -28.6702 ... ... ... ... 118 2.0000 -0.3812299 -10.3738 119 2.0000 -0.3443513 -9.3703 120 2.0000 -0.3378280 -9.1928 121 2.0000 -0.3348152 -9.1108 122 2.0000 -0.3184089 -8.6643 123 1.0000 -0.2659508 -7.2369 124 0.9964 -0.2506966 -6.8218 (HOMO) 125 0.0026 -0.2396976 -6.5225 (LUMO) 126 0.0006 -0.2383125 -6.4848 127 0.0003 -0.2377504 -6.4695 128 -0.2277805 -6.1982 129 -0.2257880 -6.1440 ... ... ... 250 1.8016030 49.0241 ------------------------------------------------------------- HL-Gap 0.0109989 Eh 0.2993 eV Fermi-level -0.2687621 Eh -7.3134 eV transition dipole moment (au) for excitation: 123 124 X Y Z 0.0611 -0.0396 0.0574 total (au/Debye): 0.093 0.236 dE (eV) : 0.415 oscillator strength : 0.12375E-03 SCC (total) 0 d, 0 h, 0 min, 0.181 sec SCC setup ... 0 min, 0.004 sec ( 2.073%) Dispersion ... 0 min, 0.003 sec ( 1.661%) classical contributions ... 0 min, 0.000 sec ( 0.232%) integral evaluation ... 0 min, 0.013 sec ( 7.221%) iterations ... 0 min, 0.047 sec ( 26.108%) molecular gradient ... 0 min, 0.058 sec ( 32.073%) printout ... 0 min, 0.055 sec ( 30.605%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -133.065319449852 Eh :: :: total w/o Gsasa/hb -133.021579895684 Eh :: :: gradient norm 0.067646134832 Eh/a0 :: :: HOMO-LUMO gap 0.299296301163 eV :: ::.................................................:: :: SCC energy -134.756226452856 Eh :: :: -> isotropic ES 0.104145853797 Eh :: :: -> anisotropic ES 0.021466886771 Eh :: :: -> anisotropic XC 0.077178469890 Eh :: :: -> dispersion -0.131380133394 Eh :: :: -> Gsolv -0.054016019742 Eh :: :: -> Gelec -0.010276465574 Eh :: :: -> Gsasa -0.048263434040 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.685747900840 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000017 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 285 : : ANC micro-cycles 20 : : degrees of freedom 279 : :.................................................: : 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 9.9591775749672384E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010030 0.010078 0.010114 0.010168 0.010258 0.010361 0.010411 0.010586 0.010818 0.010868 0.010889 Highest eigenvalues 1.884941 1.885890 1.886362 1.948875 1.949552 1.950675 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -134.7562265 -0.134756E+03 0.101E-04 0.30 0.0 T 2 -134.7562265 -0.263753E-10 0.122E-04 0.30 84.2 T 3 -134.7562265 -0.204324E-09 0.669E-05 0.30 153.4 T SCC iter. ... 0 min, 0.040 sec gradient ... 0 min, 0.057 sec * total energy : -133.0653195 Eh change -0.4135359E-09 Eh gradient norm : 0.0676462 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3174994 α lambda -0.1315621E-01 maximum displ.: 0.1058706 α in ANC's #169, #70, #74, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -134.8417352 -0.134842E+03 0.169E-01 0.37 0.0 T 2 -134.8417474 -0.122125E-04 0.226E-01 0.38 1.0 T 3 -134.8419066 -0.159192E-03 0.762E-02 0.37 1.0 T 4 -134.8418849 0.217632E-04 0.285E-02 0.36 1.0 T 5 -134.8419108 -0.259670E-04 0.165E-02 0.38 1.0 T 6 -134.8419170 -0.615547E-05 0.826E-03 0.37 1.2 T 7 -134.8419170 -0.635554E-07 0.718E-03 0.37 1.4 T 8 -134.8419179 -0.857465E-06 0.377E-03 0.37 2.7 T 9 -134.8419182 -0.283660E-06 0.317E-03 0.37 3.2 T 10 -134.8419184 -0.179533E-06 0.272E-03 0.37 3.8 T 11 -134.8419186 -0.212461E-06 0.115E-03 0.37 8.9 T 12 -134.8419186 -0.345254E-07 0.672E-04 0.37 15.3 T 13 -134.8419186 -0.527982E-08 0.500E-04 0.37 20.5 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.058 sec * total energy : -133.0740314 Eh change -0.8711954E-02 Eh gradient norm : 0.0254914 Eh/α predicted -0.7241906E-02 ( -16.87%) displ. norm : 0.2916083 α lambda -0.3189258E-02 maximum displ.: 0.0986480 α in ANC's #21, #54, #41, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -134.8809683 -0.134881E+03 0.656E-02 0.39 0.0 T 2 -134.8810157 -0.474363E-04 0.709E-02 0.41 1.0 T 3 -134.8810455 -0.297927E-04 0.392E-02 0.40 1.0 T 4 -134.8810405 0.496642E-05 0.160E-02 0.39 1.0 T 5 -134.8810442 -0.368048E-05 0.130E-02 0.40 1.0 T 6 -134.8810493 -0.509477E-05 0.501E-03 0.40 2.0 T 7 -134.8810493 -0.227218E-07 0.393E-03 0.40 2.6 T 8 -134.8810497 -0.395335E-06 0.265E-03 0.40 3.9 T 9 -134.8810499 -0.219347E-06 0.226E-03 0.40 4.5 T 10 -134.8810500 -0.866798E-07 0.148E-03 0.40 6.9 T 11 -134.8810501 -0.588366E-07 0.764E-04 0.40 13.4 T 12 -134.8810501 -0.105643E-07 0.453E-04 0.40 22.7 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.058 sec * total energy : -133.0759032 Eh change -0.1871838E-02 Eh gradient norm : 0.0079846 Eh/α predicted -0.1731342E-02 ( -7.51%) displ. norm : 0.1816738 α lambda -0.5169049E-03 maximum displ.: 0.0856540 α in ANC's #21, #19, #11, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -134.8831936 -0.134883E+03 0.389E-02 0.40 0.0 T 2 -134.8831947 -0.114577E-05 0.477E-02 0.41 1.0 T 3 -134.8832030 -0.829450E-05 0.193E-02 0.40 1.0 T 4 -134.8832012 0.179174E-05 0.798E-03 0.40 1.3 T 5 -134.8832034 -0.215644E-05 0.467E-03 0.40 2.2 T 6 -134.8832038 -0.419458E-06 0.211E-03 0.40 4.9 T 7 -134.8832038 -0.134497E-08 0.194E-03 0.40 5.3 T 8 -134.8832039 -0.956960E-07 0.131E-03 0.40 7.8 T 9 -134.8832040 -0.352588E-07 0.911E-04 0.40 11.3 T 10 -134.8832040 -0.186885E-07 0.881E-04 0.40 11.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.057 sec * total energy : -133.0762662 Eh change -0.3630043E-03 Eh gradient norm : 0.0044790 Eh/α predicted -0.2669878E-03 ( -26.45%) displ. norm : 0.2182781 α lambda -0.3245813E-03 maximum displ.: 0.1061376 α in ANC's #21, #11, #19, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -134.8806550 -0.134881E+03 0.419E-02 0.40 0.0 T 2 -134.8806575 -0.245624E-05 0.337E-02 0.41 1.0 T 3 -134.8806585 -0.106495E-05 0.290E-02 0.40 1.0 T 4 -134.8806603 -0.173402E-05 0.775E-03 0.41 1.3 T 5 -134.8806611 -0.787627E-06 0.339E-03 0.41 3.0 T 6 -134.8806612 -0.177168E-06 0.186E-03 0.41 5.5 T 7 -134.8806613 -0.209295E-07 0.147E-03 0.41 7.0 T 8 -134.8806613 -0.528928E-07 0.113E-03 0.41 9.1 T 9 -134.8806614 -0.449961E-07 0.898E-04 0.41 11.4 T 10 -134.8806614 -0.795310E-08 0.628E-04 0.41 16.3 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.058 sec * total energy : -133.0764811 Eh change -0.2148316E-03 Eh gradient norm : 0.0030908 Eh/α predicted -0.1700247E-03 ( -20.86%) displ. norm : 0.1789393 α lambda -0.1496186E-03 maximum displ.: 0.0984585 α in ANC's #11, #21, #19, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -134.8784709 -0.134878E+03 0.313E-02 0.41 0.0 T 2 -134.8784718 -0.879706E-06 0.194E-02 0.41 1.0 T 3 -134.8784699 0.186501E-05 0.261E-02 0.41 1.0 T 4 -134.8784720 -0.210828E-05 0.243E-03 0.41 4.2 T 5 -134.8784722 -0.182428E-06 0.123E-03 0.41 8.4 T 6 -134.8784722 -0.139622E-07 0.995E-04 0.41 10.3 T 7 -134.8784722 -0.756577E-08 0.612E-04 0.41 16.8 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.057 sec * total energy : -133.0765917 Eh change -0.1106607E-03 Eh gradient norm : 0.0029667 Eh/α predicted -0.7722599E-04 ( -30.21%) displ. norm : 0.1851239 α lambda -0.1246669E-03 maximum displ.: 0.1100079 α in ANC's #11, #21, #1, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -134.8777654 -0.134878E+03 0.320E-02 0.42 0.0 T 2 -134.8777660 -0.615882E-06 0.211E-02 0.41 1.0 T 3 -134.8777635 0.245532E-05 0.262E-02 0.42 1.0 T 4 -134.8777665 -0.294132E-05 0.395E-03 0.41 2.6 T 5 -134.8777668 -0.279243E-06 0.143E-03 0.41 7.2 T 6 -134.8777668 -0.302632E-07 0.759E-04 0.41 13.5 T 7 -134.8777668 0.155609E-09 0.536E-04 0.41 19.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.058 sec * total energy : -133.0766867 Eh change -0.9499976E-04 Eh gradient norm : 0.0025850 Eh/α predicted -0.6447124E-04 ( -32.14%) displ. norm : 0.1880619 α lambda -0.1024803E-03 maximum displ.: 0.1158633 α in ANC's #11, #1, #2, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -134.8784583 -0.134878E+03 0.298E-02 0.42 0.0 T 2 -134.8784587 -0.419557E-06 0.210E-02 0.41 1.0 T 3 -134.8784572 0.146322E-05 0.240E-02 0.42 1.0 T 4 -134.8784594 -0.219446E-05 0.387E-03 0.42 2.6 T 5 -134.8784596 -0.220559E-06 0.171E-03 0.41 6.0 T 6 -134.8784597 -0.305512E-07 0.649E-04 0.42 15.8 T 7 -134.8784597 -0.799133E-09 0.450E-04 0.42 22.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.058 sec * total energy : -133.0767677 Eh change -0.8094295E-04 Eh gradient norm : 0.0022550 Eh/α predicted -0.5305292E-04 ( -34.46%) displ. norm : 0.2146022 α lambda -0.1002940E-03 maximum displ.: 0.1304657 α in ANC's #11, #2, #1, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -134.8796335 -0.134880E+03 0.301E-02 0.42 0.0 T 2 -134.8796336 -0.904550E-07 0.213E-02 0.42 1.0 T 3 -134.8796324 0.127293E-05 0.245E-02 0.42 1.0 T 4 -134.8796343 -0.190755E-05 0.357E-03 0.42 2.9 T 5 -134.8796344 -0.145344E-06 0.156E-03 0.42 6.6 T 6 -134.8796344 -0.143911E-07 0.759E-04 0.42 13.5 T 7 -134.8796344 -0.430435E-08 0.585E-04 0.42 17.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.057 sec * total energy : -133.0768515 Eh change -0.8384744E-04 Eh gradient norm : 0.0020547 Eh/α predicted -0.5245711E-04 ( -37.44%) displ. norm : 0.2947781 α lambda -0.1265763E-03 maximum displ.: 0.1732264 α in ANC's #11, #2, #1, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -134.8807553 -0.134881E+03 0.379E-02 0.42 0.0 T 2 -134.8807553 0.107142E-07 0.260E-02 0.41 1.0 T 3 -134.8807529 0.231947E-05 0.309E-02 0.42 1.0 T 4 -134.8807561 -0.316953E-05 0.408E-03 0.41 2.5 T 5 -134.8807562 -0.129886E-06 0.178E-03 0.41 5.8 T 6 -134.8807563 -0.201230E-07 0.818E-04 0.41 12.5 T 7 -134.8807563 -0.101619E-07 0.680E-04 0.41 15.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.058 sec * total energy : -133.0769580 Eh change -0.1064258E-03 Eh gradient norm : 0.0022057 Eh/α predicted -0.6879180E-04 ( -35.36%) displ. norm : 0.3928425 α lambda -0.1467249E-03 maximum displ.: 0.2246913 α in ANC's #11, #2, #1, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -134.8810695 -0.134881E+03 0.488E-02 0.41 0.0 T 2 -134.8810691 0.411251E-06 0.347E-02 0.41 1.0 T 3 -134.8810657 0.330271E-05 0.395E-02 0.41 1.0 T 4 -134.8810707 -0.495261E-05 0.558E-03 0.41 1.8 T 5 -134.8810710 -0.314805E-06 0.208E-03 0.41 4.9 T 6 -134.8810710 -0.318504E-07 0.846E-04 0.41 12.1 T 7 -134.8810711 -0.607835E-08 0.724E-04 0.41 14.2 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.058 sec * total energy : -133.0770753 Eh change -0.1173754E-03 Eh gradient norm : 0.0025385 Eh/α predicted -0.8468762E-04 ( -27.85%) displ. norm : 0.4188669 α lambda -0.1207455E-03 maximum displ.: 0.2334501 α in ANC's #11, #2, #1, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -134.8808927 -0.134881E+03 0.501E-02 0.41 0.0 T 2 -134.8808924 0.300626E-06 0.351E-02 0.41 1.0 T 3 -134.8808884 0.398585E-05 0.409E-02 0.41 1.0 T 4 -134.8808940 -0.558589E-05 0.568E-03 0.41 1.8 T 5 -134.8808944 -0.380917E-06 0.195E-03 0.41 5.2 T 6 -134.8808944 -0.300981E-07 0.764E-04 0.41 13.4 T 7 -134.8808944 0.412115E-10 0.632E-04 0.41 16.2 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.058 sec * total energy : -133.0771664 Eh change -0.9109879E-04 Eh gradient norm : 0.0023947 Eh/α predicted -0.7096729E-04 ( -22.10%) displ. norm : 0.3178539 α lambda -0.6966582E-04 maximum displ.: 0.1663694 α in ANC's #11, #2, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -134.8809056 -0.134881E+03 0.361E-02 0.41 0.0 T 2 -134.8809054 0.271214E-06 0.264E-02 0.41 1.0 T 3 -134.8809038 0.154551E-05 0.291E-02 0.41 1.0 T 4 -134.8809065 -0.267414E-05 0.342E-03 0.41 3.0 T 5 -134.8809067 -0.181616E-06 0.132E-03 0.41 7.8 T 6 -134.8809067 -0.726385E-08 0.619E-04 0.41 16.6 T 7 -134.8809067 -0.155387E-08 0.350E-04 0.41 29.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.058 sec * total energy : -133.0772184 Eh change -0.5200915E-04 Eh gradient norm : 0.0017774 Eh/α predicted -0.3835362E-04 ( -26.26%) displ. norm : 0.3073341 α lambda -0.4180431E-04 maximum displ.: 0.1555634 α in ANC's #2, #1, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -134.8813262 -0.134881E+03 0.322E-02 0.42 0.0 T 2 -134.8813265 -0.261414E-06 0.211E-02 0.41 1.0 T 3 -134.8813241 0.243963E-05 0.283E-02 0.42 1.0 T 4 -134.8813270 -0.290185E-05 0.225E-03 0.42 4.6 T 5 -134.8813271 -0.137335E-06 0.175E-03 0.42 5.9 T 6 -134.8813271 -0.241588E-07 0.834E-04 0.42 12.3 T 7 -134.8813271 -0.508331E-08 0.618E-04 0.42 16.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.058 sec * total energy : -133.0772615 Eh change -0.4306534E-04 Eh gradient norm : 0.0013430 Eh/α predicted -0.2178069E-04 ( -49.42%) displ. norm : 0.1544227 α lambda -0.2697036E-04 maximum displ.: 0.0850506 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -134.8812540 -0.134881E+03 0.180E-02 0.42 0.0 T 2 -134.8812541 -0.329921E-07 0.121E-02 0.42 1.0 T 3 -134.8812532 0.906956E-06 0.152E-02 0.42 1.0 T 4 -134.8812543 -0.115469E-05 0.220E-03 0.42 4.7 T 5 -134.8812544 -0.794928E-07 0.105E-03 0.42 9.8 T 6 -134.8812544 -0.446332E-08 0.636E-04 0.42 16.1 T 7 -134.8812544 -0.428375E-08 0.488E-04 0.42 21.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.058 sec * total energy : -133.0772952 Eh change -0.3372681E-04 Eh gradient norm : 0.0013591 Eh/α predicted -0.1362926E-04 ( -59.59%) displ. norm : 0.2375250 α lambda -0.4612449E-04 maximum displ.: 0.1233187 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -134.8814000 -0.134881E+03 0.355E-02 0.42 0.0 T 2 -134.8813992 0.781182E-06 0.293E-02 0.42 1.0 T 3 -134.8813994 -0.212136E-06 0.254E-02 0.42 1.0 T 4 -134.8814011 -0.164253E-05 0.429E-03 0.42 2.4 T 5 -134.8814012 -0.165066E-06 0.209E-03 0.42 4.9 T 6 -134.8814013 -0.268400E-07 0.669E-04 0.42 15.3 T 7 -134.8814013 -0.427761E-08 0.575E-04 0.42 17.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.058 sec * total energy : -133.0773455 Eh change -0.5023779E-04 Eh gradient norm : 0.0019372 Eh/α predicted -0.2364165E-04 ( -52.94%) displ. norm : 0.2640853 α lambda -0.3989613E-04 maximum displ.: 0.1413086 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -134.8803882 -0.134880E+03 0.387E-02 0.42 0.0 T 2 -134.8803873 0.906534E-06 0.297E-02 0.42 1.0 T 3 -134.8803867 0.584886E-06 0.291E-02 0.42 1.0 T 4 -134.8803890 -0.234181E-05 0.513E-03 0.42 2.0 T 5 -134.8803893 -0.231290E-06 0.121E-03 0.42 8.5 T 6 -134.8803893 -0.694075E-08 0.625E-04 0.42 16.4 T 7 -134.8803893 -0.363212E-08 0.415E-04 0.42 24.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.058 sec * total energy : -133.0773857 Eh change -0.4025273E-04 Eh gradient norm : 0.0019207 Eh/α predicted -0.2056878E-04 ( -48.90%) displ. norm : 0.2230481 α lambda -0.2900465E-04 maximum displ.: 0.1241093 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -134.8806735 -0.134881E+03 0.315E-02 0.42 0.0 T 2 -134.8806728 0.707904E-06 0.257E-02 0.42 1.0 T 3 -134.8806726 0.172140E-06 0.239E-02 0.42 1.0 T 4 -134.8806741 -0.152193E-05 0.227E-03 0.42 4.5 T 5 -134.8806742 -0.590954E-07 0.137E-03 0.42 7.5 T 6 -134.8806742 -0.908310E-08 0.462E-04 0.42 22.2 T 7 -134.8806742 -0.276350E-08 0.352E-04 0.42 29.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.058 sec * total energy : -133.0774189 Eh change -0.3319428E-04 Eh gradient norm : 0.0011209 Eh/α predicted -0.1482474E-04 ( -55.34%) displ. norm : 0.2161625 α lambda -0.2809897E-04 maximum displ.: 0.1249419 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -134.8811862 -0.134881E+03 0.271E-02 0.42 0.0 T 2 -134.8811862 -0.801548E-07 0.179E-02 0.42 1.0 T 3 -134.8811842 0.199250E-05 0.252E-02 0.42 1.0 T 4 -134.8811866 -0.231259E-05 0.210E-03 0.42 4.9 T 5 -134.8811866 -0.866533E-07 0.964E-04 0.42 10.6 T 6 -134.8811867 -0.678847E-08 0.568E-04 0.42 18.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.058 sec * total energy : -133.0774522 Eh change -0.3324157E-04 Eh gradient norm : 0.0008369 Eh/α predicted -0.1434500E-04 ( -56.85%) displ. norm : 0.2338861 α lambda -0.2781175E-04 maximum displ.: 0.1375173 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -134.8811921 -0.134881E+03 0.272E-02 0.42 0.0 T 2 -134.8811923 -0.172089E-06 0.183E-02 0.42 1.0 T 3 -134.8811909 0.137193E-05 0.209E-02 0.42 1.0 T 4 -134.8811928 -0.188740E-05 0.221E-03 0.42 4.6 T 5 -134.8811929 -0.102041E-06 0.135E-03 0.42 7.6 T 6 -134.8811929 -0.137168E-07 0.586E-04 0.42 17.5 T 7 -134.8811929 -0.271362E-08 0.444E-04 0.42 23.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.058 sec * total energy : -133.0774838 Eh change -0.3164744E-04 Eh gradient norm : 0.0012886 Eh/α predicted -0.1424763E-04 ( -54.98%) displ. norm : 0.2292352 α lambda -0.2362874E-04 maximum displ.: 0.1365579 α in ANC's #2, #1, #3, ... * RMSD in coord.: 0.3823463 α energy gain -0.1216435E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9538499098471549E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010030 0.010101 0.010128 0.010202 0.010313 0.010412 0.010435 0.010664 0.010917 0.010976 0.011027 Highest eigenvalues 1.966223 1.966267 1.969027 2.027770 2.027899 2.032079 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -134.8813306 -0.134881E+03 0.254E-02 0.42 0.0 T 2 -134.8813304 0.232974E-06 0.212E-02 0.42 1.0 T 3 -134.8813306 -0.185454E-06 0.185E-02 0.42 1.0 T 4 -134.8813311 -0.549757E-06 0.397E-03 0.42 2.6 T 5 -134.8813313 -0.145556E-06 0.161E-03 0.42 6.4 T 6 -134.8813313 -0.178673E-07 0.402E-04 0.42 25.5 T 7 -134.8813313 -0.885478E-09 0.400E-04 0.42 25.7 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.058 sec * total energy : -133.0775101 Eh change -0.2632634E-04 Eh gradient norm : 0.0013277 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0346628 α lambda -0.1807921E-05 maximum displ.: 0.0157807 α in ANC's #2, #18, #23, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -134.8813521 -0.134881E+03 0.814E-03 0.42 0.0 T 2 -134.8813520 0.694595E-07 0.779E-03 0.42 1.3 T 3 -134.8813522 -0.141420E-06 0.487E-03 0.42 2.1 T 4 -134.8813522 0.224503E-08 0.127E-03 0.42 8.1 T 5 -134.8813522 -0.487292E-07 0.397E-04 0.42 25.9 T 6 -134.8813522 0.255739E-09 0.284E-04 0.42 36.1 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.058 sec * total energy : -133.0775213 Eh change -0.1113067E-04 Eh gradient norm : 0.0006381 Eh/α predicted -0.5044833E-05 ( -54.68%) displ. norm : 0.0854817 α lambda -0.1513015E-04 maximum displ.: 0.0416646 α in ANC's #2, #18, #10, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -134.8812566 -0.134881E+03 0.145E-02 0.42 0.0 T 2 -134.8812566 0.921759E-08 0.119E-02 0.42 1.0 T 3 -134.8812567 -0.125280E-06 0.101E-02 0.42 1.0 T 4 -134.8812570 -0.220658E-06 0.271E-03 0.42 3.8 T 5 -134.8812570 -0.778627E-07 0.122E-03 0.42 8.4 T 6 -134.8812570 -0.943854E-08 0.480E-04 0.42 21.4 T 7 -134.8812570 -0.242807E-08 0.380E-04 0.42 27.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.057 sec * total energy : -133.0775352 Eh change -0.1398199E-04 Eh gradient norm : 0.0009993 Eh/α predicted -0.7592250E-05 ( -45.70%) displ. norm : 0.0833392 α lambda 0.5212190E-05 maximum displ.: 0.0404206 α in ANC's #2, #18, #10, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -134.8810867 -0.134881E+03 0.141E-02 0.42 0.0 T 2 -134.8810867 0.858449E-09 0.117E-02 0.42 1.0 T 3 -134.8810868 -0.129114E-06 0.983E-03 0.42 1.0 T 4 -134.8810870 -0.217979E-06 0.259E-03 0.42 4.0 T 5 -134.8810871 -0.681204E-07 0.125E-03 0.42 8.2 T 6 -134.8810871 -0.102296E-07 0.529E-04 0.42 19.4 T 7 -134.8810871 -0.258257E-08 0.444E-04 0.42 23.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.058 sec * total energy : -133.0775319 Eh change 0.3390680E-05 Eh gradient norm : 0.0022646 Eh/α predicted 0.2611151E-05 ( -22.99%) displ. norm : 0.0195828 α lambda -0.1107068E-04 maximum displ.: 0.0084794 α in ANC's #18, #23, #42, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -134.8811137 -0.134881E+03 0.545E-03 0.42 0.0 T 2 -134.8811137 0.491414E-08 0.559E-03 0.42 1.8 T 3 -134.8811138 -0.112451E-06 0.303E-03 0.42 3.4 T 4 -134.8811139 -0.161552E-07 0.108E-03 0.42 9.5 T 5 -134.8811139 -0.109341E-07 0.635E-04 0.42 16.2 T 6 -134.8811139 -0.296450E-08 0.138E-04 0.42 74.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.058 sec * total energy : -133.0775404 Eh change -0.8502510E-05 Eh gradient norm : 0.0012759 Eh/α predicted -0.5537918E-05 ( -34.87%) displ. norm : 0.0495318 α lambda -0.1152494E-04 maximum displ.: 0.0220899 α in ANC's #2, #23, #42, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -134.8812315 -0.134881E+03 0.107E-02 0.42 0.0 T 2 -134.8812315 0.416773E-07 0.105E-02 0.42 1.0 T 3 -134.8812318 -0.358163E-06 0.638E-03 0.42 1.6 T 4 -134.8812319 -0.628641E-07 0.173E-03 0.42 5.9 T 5 -134.8812319 -0.498698E-07 0.114E-03 0.42 9.0 T 6 -134.8812319 -0.140672E-07 0.326E-04 0.42 31.5 T 7 -134.8812319 -0.109748E-08 0.241E-04 0.42 42.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.058 sec * total energy : -133.0775490 Eh change -0.8608417E-05 Eh gradient norm : 0.0008901 Eh/α predicted -0.5805205E-05 ( -32.56%) displ. norm : 0.0482749 α lambda -0.4428146E-05 maximum displ.: 0.0308132 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -134.8812543 -0.134881E+03 0.755E-03 0.42 0.0 T 2 -134.8812543 0.347037E-07 0.589E-03 0.42 1.7 T 3 -134.8812543 0.942376E-08 0.552E-03 0.42 1.9 T 4 -134.8812544 -0.754252E-07 0.119E-03 0.42 8.6 T 5 -134.8812544 -0.110917E-07 0.314E-04 0.42 32.7 T 6 -134.8812544 -0.524295E-09 0.143E-04 0.42 71.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.058 sec * total energy : -133.0775551 Eh change -0.6091401E-05 Eh gradient norm : 0.0006686 Eh/α predicted -0.2230700E-05 ( -63.38%) displ. norm : 0.1084333 α lambda -0.8891660E-05 maximum displ.: 0.0674445 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -134.8811778 -0.134881E+03 0.170E-02 0.42 0.0 T 2 -134.8811776 0.219103E-06 0.135E-02 0.42 1.0 T 3 -134.8811776 -0.340218E-07 0.117E-02 0.42 1.0 T 4 -134.8811780 -0.402217E-06 0.216E-03 0.42 4.8 T 5 -134.8811780 -0.344860E-07 0.755E-04 0.42 13.6 T 6 -134.8811780 -0.339864E-08 0.233E-04 0.42 44.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.058 sec * total energy : -133.0775656 Eh change -0.1059059E-04 Eh gradient norm : 0.0003593 Eh/α predicted -0.4470702E-05 ( -57.79%) displ. norm : 0.1279999 α lambda -0.7524975E-05 maximum displ.: 0.0803384 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -134.8810949 -0.134881E+03 0.184E-02 0.42 0.0 T 2 -134.8810948 0.113258E-06 0.134E-02 0.42 1.0 T 3 -134.8810944 0.322068E-06 0.148E-02 0.42 1.0 T 4 -134.8810950 -0.559640E-06 0.225E-03 0.42 4.6 T 5 -134.8810950 -0.358274E-07 0.531E-04 0.42 19.3 T 6 -134.8810950 -0.164127E-08 0.227E-04 0.42 45.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.058 sec * total energy : -133.0775745 Eh change -0.8822691E-05 Eh gradient norm : 0.0004718 Eh/α predicted -0.3792310E-05 ( -57.02%) displ. norm : 0.1047794 α lambda -0.5292939E-05 maximum displ.: 0.0674195 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -134.8811751 -0.134881E+03 0.139E-02 0.42 0.0 T 2 -134.8811750 0.112077E-06 0.103E-02 0.42 1.0 T 3 -134.8811749 0.139908E-06 0.104E-02 0.42 1.0 T 4 -134.8811752 -0.336071E-06 0.165E-03 0.42 6.2 T 5 -134.8811752 -0.115719E-07 0.270E-04 0.42 37.9 T 6 -134.8811752 -0.676550E-09 0.165E-04 0.42 62.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.058 sec * total energy : -133.0775814 Eh change -0.6907959E-05 Eh gradient norm : 0.0004285 Eh/α predicted -0.2662019E-05 ( -61.46%) displ. norm : 0.0983118 α lambda -0.5430620E-05 maximum displ.: 0.0640254 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -134.8812626 -0.134881E+03 0.110E-02 0.42 0.0 T 2 -134.8812626 -0.443538E-08 0.674E-03 0.42 1.5 T 3 -134.8812623 0.319449E-06 0.880E-03 0.42 1.2 T 4 -134.8812626 -0.344299E-06 0.467E-04 0.42 22.0 T 5 -134.8812626 -0.807927E-08 0.267E-04 0.42 38.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.058 sec * total energy : -133.0775890 Eh change -0.7577787E-05 Eh gradient norm : 0.0003236 Eh/α predicted -0.2729365E-05 ( -63.98%) displ. norm : 0.1418332 α lambda -0.8402890E-05 maximum displ.: 0.0916364 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -134.8812951 -0.134881E+03 0.142E-02 0.42 0.0 T 2 -134.8812951 -0.264282E-07 0.893E-03 0.42 1.1 T 3 -134.8812946 0.506694E-06 0.130E-02 0.42 1.0 T 4 -134.8812952 -0.552269E-06 0.740E-04 0.42 13.9 T 5 -134.8812952 -0.210568E-07 0.475E-04 0.42 21.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.058 sec * total energy : -133.0776003 Eh change -0.1130024E-04 Eh gradient norm : 0.0002927 Eh/α predicted -0.4241924E-05 ( -62.46%) displ. norm : 0.2014777 α lambda -0.1092307E-04 maximum displ.: 0.1293791 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -134.8812177 -0.134881E+03 0.189E-02 0.42 0.0 T 2 -134.8812177 0.325722E-07 0.129E-02 0.42 1.0 T 3 -134.8812172 0.536365E-06 0.159E-02 0.42 1.0 T 4 -134.8812179 -0.705608E-06 0.142E-03 0.42 7.2 T 5 -134.8812179 -0.348580E-07 0.613E-04 0.42 16.7 T 6 -134.8812179 -0.209022E-08 0.299E-04 0.42 34.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.058 sec * total energy : -133.0776141 Eh change -0.1383240E-04 Eh gradient norm : 0.0003509 Eh/α predicted -0.5562997E-05 ( -59.78%) displ. norm : 0.2108955 α lambda -0.9133771E-05 maximum displ.: 0.1359523 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -134.8812189 -0.134881E+03 0.177E-02 0.42 0.0 T 2 -134.8812189 -0.661674E-07 0.111E-02 0.42 1.0 T 3 -134.8812183 0.653993E-06 0.155E-02 0.42 1.0 T 4 -134.8812190 -0.709155E-06 0.129E-03 0.42 8.0 T 5 -134.8812190 -0.402011E-07 0.624E-04 0.42 16.4 T 6 -134.8812190 -0.461131E-08 0.278E-04 0.42 36.8 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.058 sec * total energy : -133.0776252 Eh change -0.1113667E-04 Eh gradient norm : 0.0003854 Eh/α predicted -0.4657929E-05 ( -58.17%) displ. norm : 0.1582425 α lambda -0.5724788E-05 maximum displ.: 0.1031383 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -134.8812698 -0.134881E+03 0.118E-02 0.42 0.0 T 2 -134.8812698 0.137757E-07 0.840E-03 0.42 1.2 T 3 -134.8812696 0.142286E-06 0.971E-03 0.42 1.1 T 4 -134.8812699 -0.224547E-06 0.889E-04 0.42 11.5 T 5 -134.8812699 -0.154170E-07 0.437E-04 0.42 23.5 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.058 sec * total energy : -133.0776325 Eh change -0.7252718E-05 Eh gradient norm : 0.0003425 Eh/α predicted -0.2895631E-05 ( -60.08%) displ. norm : 0.1252313 α lambda -0.4818856E-05 maximum displ.: 0.0822347 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -134.8813587 -0.134881E+03 0.724E-03 0.42 0.0 T 2 -134.8813587 -0.207114E-07 0.437E-03 0.42 2.3 T 3 -134.8813585 0.186974E-06 0.529E-03 0.42 1.9 T 4 -134.8813587 -0.194701E-06 0.480E-04 0.42 21.4 T 5 -134.8813587 -0.101759E-07 0.248E-04 0.42 41.4 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.058 sec * total energy : -133.0776388 Eh change -0.6361262E-05 Eh gradient norm : 0.0002666 Eh/α predicted -0.2427385E-05 ( -61.84%) displ. norm : 0.1450182 α lambda -0.5978372E-05 maximum displ.: 0.0948371 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -134.8813690 -0.134881E+03 0.779E-03 0.42 0.0 T 2 -134.8813689 0.179726E-07 0.650E-03 0.42 1.6 T 3 -134.8813690 -0.236000E-07 0.587E-03 0.42 1.7 T 4 -134.8813690 -0.565918E-07 0.115E-03 0.42 9.0 T 5 -134.8813690 -0.256449E-07 0.497E-04 0.42 20.6 T 6 -134.8813690 -0.132331E-08 0.210E-04 0.42 48.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.058 sec * total energy : -133.0776465 Eh change -0.7677512E-05 Eh gradient norm : 0.0002150 Eh/α predicted -0.3018436E-05 ( -60.68%) displ. norm : 0.1748947 α lambda -0.6431538E-05 maximum displ.: 0.1136721 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -134.8812890 -0.134881E+03 0.101E-02 0.42 0.0 T 2 -134.8812890 0.210320E-07 0.817E-03 0.42 1.3 T 3 -134.8812890 -0.219957E-07 0.762E-03 0.42 1.3 T 4 -134.8812891 -0.105518E-06 0.188E-03 0.42 5.5 T 5 -134.8812892 -0.480585E-07 0.707E-04 0.42 14.5 T 6 -134.8812892 -0.297248E-08 0.260E-04 0.42 39.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.058 sec * total energy : -133.0776544 Eh change -0.7851847E-05 Eh gradient norm : 0.0001976 Eh/α predicted -0.3262220E-05 ( -58.45%) displ. norm : 0.1661102 α lambda -0.4992799E-05 maximum displ.: 0.1073328 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -134.8813030 -0.134881E+03 0.113E-02 0.43 0.0 T 2 -134.8813029 0.443752E-07 0.931E-03 0.42 1.1 T 3 -134.8813030 -0.624510E-07 0.805E-03 0.42 1.3 T 4 -134.8813031 -0.120185E-06 0.214E-03 0.42 4.8 T 5 -134.8813031 -0.460971E-07 0.774E-04 0.42 13.3 T 6 -134.8813031 -0.369656E-08 0.250E-04 0.42 41.0 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.058 sec * total energy : -133.0776604 Eh change -0.6021764E-05 Eh gradient norm : 0.0002276 Eh/α predicted -0.2528185E-05 ( -58.02%) displ. norm : 0.1478791 α lambda -0.3954091E-05 maximum displ.: 0.0946263 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -134.8812992 -0.134881E+03 0.120E-02 0.43 0.0 T 2 -134.8812992 0.113639E-07 0.916E-03 0.42 1.1 T 3 -134.8812991 0.590199E-07 0.932E-03 0.43 1.1 T 4 -134.8812993 -0.193393E-06 0.196E-03 0.43 5.2 T 5 -134.8812994 -0.314882E-07 0.781E-04 0.43 13.1 T 6 -134.8812994 -0.388209E-08 0.199E-04 0.43 51.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.058 sec * total energy : -133.0776652 Eh change -0.4831608E-05 Eh gradient norm : 0.0002255 Eh/α predicted -0.1997324E-05 ( -58.66%) displ. norm : 0.1431363 α lambda -0.3655569E-05 maximum displ.: 0.0898877 α in ANC's #2, #1, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 40 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0123458 Eh -7.7471 kcal/mol total RMSD : 0.5216703 a0 0.2761 Å total power (kW/mol): -0.8103453 (step) -4.6413 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.984 sec optimizer setup ... 0 min, 0.001 sec ( 0.020%) model hessian ... 0 min, 0.342 sec ( 4.899%) ANC generation ... 0 min, 0.020 sec ( 0.287%) coordinate transformation ... 0 min, 0.003 sec ( 0.039%) single point calculation ... 0 min, 6.524 sec ( 93.415%) optimization log ... 0 min, 0.043 sec ( 0.609%) hessian update ... 0 min, 0.004 sec ( 0.050%) rational function ... 0 min, 0.013 sec ( 0.191%) ================ final structure: ================ 95 xtb: 6.5.1 (b24c23e) N -3.59721186323799 -3.61659180213161 2.07318670507483 C -3.11048657005060 -4.49515977024001 1.02866029438361 C -2.62062467426365 -5.80041191066334 1.65961231134436 N -3.50195393190156 -6.17597360641913 2.76077063967718 C -4.74516607602323 -6.76791823438548 2.27448062126366 C -5.84705370785886 -6.59492004786583 3.32322460753219 N -5.75357557740253 -5.26738908236272 3.89838211764890 Mo -4.01268176833241 -4.35855816624983 3.82967868769412 N -2.46684686911323 -4.94502993304361 4.90201933481657 C -1.88115268089704 -6.23651100689891 4.60582217306166 C -2.83184712528803 -7.04694242877945 3.72048488566056 H -1.69543160940155 -6.82324238257273 5.51624500225873 H -0.90615974194898 -6.11761554890293 4.09672709041000 H -3.59888443687075 -7.48333407762794 4.36421781158583 H -2.29161436576409 -7.86240578947132 3.21431969160081 H -6.81364076840810 -6.76041510791419 2.82966860705042 H -5.74936663866705 -7.37013488344055 4.10409080810812 H -5.04428575572666 -6.21857568094235 1.37740257991081 H -4.60809961661130 -7.82875530166547 2.01346982797233 H -2.27270594533286 -4.04937664879394 0.47663600912249 H -3.90713492917011 -4.70633570688090 0.29136624054377 H -1.62678433597213 -5.62244429864209 2.07563779617231 H -2.55195123988291 -6.60209401821654 0.90813650186077 C -3.87238772244217 -1.86585722751428 0.28564555643031 C -3.60159425895974 -2.20821048184016 1.75619852741286 C -2.30242026047634 -1.49616660754106 2.26003614920419 C -1.04421592715057 -2.10857661394084 1.74095243840234 C -0.46079556950512 -3.17135486934226 2.42701654330653 C 0.68568051493833 -3.77674934862803 1.94960075408498 C 1.28514742550687 -3.33279200859903 0.77449145461875 C 2.53857174921477 -3.96729839831837 0.27366340195204 Cl 3.98280230849891 -3.13530317316604 0.99133221480571 C 0.71456246547835 -2.26003671000105 0.09740877312061 C -0.43405996342205 -1.65671835446986 0.57453015179741 C -7.91778352301239 -5.60272026071540 5.11504883565832 C -7.01342424798184 -4.68358866400843 4.28115917631862 C -7.77569715603147 -4.14928177789963 3.02886891974165 C -8.90583056105112 -3.24906458566734 3.40711043583223 C -10.21839936388754 -3.70956997311325 3.44299568367963 C -11.25205276618138 -2.88104109480521 3.83586077266409 C -11.00197972194500 -1.56295322091538 4.20332981595923 C -12.11257054117174 -0.67659287350082 4.65465985545129 Cl -12.35621552123664 -0.86007909886935 6.44350516324057 C -9.69058147079107 -1.09807580078847 4.17082634426589 C -8.66102616424012 -1.92886799211652 3.77494057676150 C -0.49115682195635 -4.58289436107548 6.42619373919363 C -1.95333678304118 -4.27646513834117 6.07456826931515 C -2.87425952297664 -4.50857545842088 7.32108694591789 C -3.16502480402714 -5.95213347899313 7.55611786331557 C -2.38643730066563 -6.73597575641936 8.40261879463347 C -2.64419870984462 -8.08592678369790 8.55257660659457 C -3.69857072036200 -8.68463917849515 7.87109297700608 C -3.95681776561401 -10.14746544355285 7.99719590920712 Cl -3.12355043683664 -11.02959124431982 6.64948007546788 C -4.49007699456138 -7.89870397676293 7.03789912242045 C -4.22826868444852 -6.55111788683827 6.88339342153905 H -4.76598828169802 -2.38126564831975 -0.06021395598358 H -4.03847160210536 -0.79525120886608 0.18957140030023 H -3.03808245466761 -2.14271813806968 -0.35302280864380 H -4.41794694404391 -1.76793287229206 2.34837850243911 H -2.36000931184800 -0.44350768972367 1.97770021006859 H -2.31654124361874 -1.57610714432975 3.35095113829339 H -0.93069669430933 -3.51758930070539 3.34047155521766 H 1.13274282295479 -4.59804418725969 2.49248337868875 H 2.64879653153886 -3.86783481935034 -0.80485118595411 H 2.62265074152186 -5.01039609997136 0.57401920307852 H 1.17856087335717 -1.89457418027021 -0.80758615765723 H -0.85854142149806 -0.82017095048310 0.03825917359257 H -8.76708020313535 -5.03497328548316 5.48796045533317 H -8.29380069518631 -6.43740527090067 4.52818623096959 H -7.36455721302792 -5.99435231925427 5.96602989459998 H -6.76585921079975 -3.81482334516973 4.90313339415028 H -7.03722178089324 -3.60236875099451 2.43163948921637 H -8.14873569284861 -4.99280895877782 2.44521444260844 H -10.43348301523094 -4.72942664328449 3.15804661156041 H -12.26498186717662 -3.25705834062265 3.85890586092944 H -11.89168762477897 0.37742694497758 4.49557195121263 H -13.06550720713476 -0.94322538983059 4.20081995110549 H -9.48044412272856 -0.07693654893078 4.45581999904635 H -7.64782953132287 -1.55259527043528 3.74448370360420 H -0.16341734703905 -3.90859504683808 7.21438455078951 H 0.14841205373345 -4.42653330037091 5.56015388019463 H -0.36643344427977 -5.60444675279680 6.77468059385906 H -2.01070949706986 -3.19656814680707 5.86777359478661 H -3.81058660195029 -3.98350964986305 7.11159758060568 H -2.39516550812762 -4.06072253844835 8.19319708839839 H -1.57033745581213 -6.28524799941835 8.94913008198919 H -2.02415449871744 -8.68269265709988 9.20649202026614 H -5.01307130925940 -10.39268315608336 7.89816196203633 H -3.55052230922521 -10.56322189254595 8.91753197853664 H -5.31823683012486 -8.35552245367103 6.51374086880963 H -4.83903351813542 -5.93618878581383 6.22949750387927 N -4.50875489552644 -2.63499190674524 4.89357124781382 H -5.38651445048612 -2.12882867147071 4.83794742817189 H -3.86280219099537 -2.01152534686413 5.36729756803106 Bond Distances (Angstroems) --------------------------- N1-C2=1.4491 N1-Mo8=1.9515 N1-C25=1.4436 C2-N1=1.4491 C2-C3=1.5303 C2-H20=1.0979 C2-H21=1.1058 C3-C2=1.5303 C3-N4=1.4596 C3-H22=1.0920 C3-H23=1.1010 N4-C3=1.4596 N4-C5=1.4603 N4-Mo8=2.1694 N4-C11=1.4590 C5-N4=1.4603 C5-C6=1.5310 C5-H18=1.0936 C5-H19=1.1010 C6-C5=1.5310 C6-N7=1.4498 C6-H16=1.0979 C6-H17=1.1047 N7-C6=1.4498 N7-Mo8=1.9650 N7-C36=1.4403 Mo8-N1=1.9515 Mo8-N4=2.1694 Mo8-N7=1.9650 Mo8-N9=1.9707 Mo8-N93=2.0853 N9-Mo8=1.9707 N9-C10=1.4487 N9-C47=1.4441 C10-N9=1.4487 C10-C11=1.5312 C10-H12=1.0989 C10-H13=1.1063 C11-N4=1.4590 C11-C10=1.5312 C11-H14=1.0923 C11-H15=1.1014 H12-C10=1.0989 H13-C10=1.1063 H14-C11=1.0923 H15-C11=1.1014 H16-C6=1.0979 H17-C6=1.1047 H18-C5=1.0936 H19-C5=1.1010 H20-C2=1.0979 H21-C2=1.1058 H22-C3=1.0920 H23-C3=1.1010 C24-C25=1.5340 C24-H57=1.0880 C24-H58=1.0877 C24-H59=1.0866 C25-N1=1.4436 C25-C24=1.5340 C25-C26=1.5648 C25-H60=1.1004 C26-C25=1.5648 C26-C27=1.4925 C26-H61=1.0914 C26-H62=1.0939 C27-C26=1.4925 C27-C28=1.3930 C27-C34=1.3918 C28-C27=1.3930 C28-C29=1.3816 C28-H63=1.0840 C29-C28=1.3816 C29-C30=1.3919 C29-H64=1.0813 C30-C29=1.3919 C30-C31=1.4915 C30-C33=1.3910 C31-C30=1.4915 C31-Cl32=1.8147 C31-H65=1.0887 C31-H66=1.0887 Cl32-C31=1.8147 C33-C30=1.3910 C33-C34=1.3824 C33-H67=1.0807 C34-C27=1.3918 C34-C33=1.3824 C34-H68=1.0805 C35-C36=1.5356 C35-H69=1.0875 C35-H70=1.0874 C35-H71=1.0879 C36-N7=1.4403 C36-C35=1.5356 C36-C37=1.5604 C36-H72=1.0968 C37-C36=1.5604 C37-C38=1.4935 C37-H73=1.0960 C37-H74=1.0915 C38-C37=1.4935 C38-C39=1.3915 C38-C45=1.3922 C39-C38=1.3915 C39-C40=1.3818 C39-H75=1.0805 C40-C39=1.3818 C40-C41=1.3910 C40-H76=1.0807 C41-C40=1.3910 C41-C42=1.4909 C41-C44=1.3917 C42-C41=1.4909 C42-Cl43=1.8147 C42-H77=1.0886 C42-H78=1.0886 Cl43-C42=1.8147 C44-C41=1.3917 C44-C45=1.3809 C44-H79=1.0808 C45-C38=1.3922 C45-C44=1.3809 C45-H80=1.0812 C46-C47=1.5348 C46-H81=1.0878 C46-H82=1.0879 C46-H83=1.0865 C47-N9=1.4441 C47-C46=1.5348 C47-C48=1.5671 C47-H84=1.1010 C48-C47=1.5671 C48-C49=1.4912 C48-H85=1.0937 C48-H86=1.0912 C49-C48=1.4912 C49-C50=1.3918 C49-C56=1.3935 C50-C49=1.3918 C50-C51=1.3825 C50-H87=1.0807 C51-C50=1.3825 C51-C52=1.3909 C51-H88=1.0808 C52-C51=1.3909 C52-C53=1.4908 C52-C55=1.3923 C53-C52=1.4908 C53-Cl54=1.8135 C53-H89=1.0889 C53-H90=1.0886 Cl54-C53=1.8135 C55-C52=1.3923 C55-C56=1.3815 C55-H91=1.0813 C56-C49=1.3935 C56-C55=1.3815 C56-H92=1.0857 H57-C24=1.0880 H58-C24=1.0877 H59-C24=1.0866 H60-C25=1.1004 H61-C26=1.0914 H62-C26=1.0939 H63-C28=1.0840 H64-C29=1.0813 H65-C31=1.0887 H66-C31=1.0887 H67-C33=1.0807 H68-C34=1.0805 H69-C35=1.0875 H70-C35=1.0874 H71-C35=1.0879 H72-C36=1.0968 H73-C37=1.0960 H74-C37=1.0915 H75-C39=1.0805 H76-C40=1.0807 H77-C42=1.0886 H78-C42=1.0886 H79-C44=1.0808 H80-C45=1.0812 H81-C46=1.0878 H82-C46=1.0879 H83-C46=1.0865 H84-C47=1.1010 H85-C48=1.0937 H86-C48=1.0912 H87-C50=1.0807 H88-C51=1.0808 H89-C53=1.0889 H90-C53=1.0886 H91-C55=1.0813 H92-C56=1.0857 N93-Mo8=2.0853 N93-H94=1.0148 N93-H95=1.0151 H94-N93=1.0148 H95-N93=1.0151 C H Rav=1.0906 sigma=0.0074 Rmin=1.0805 Rmax=1.1063 48 C C Rav=1.4495 sigma=0.0694 Rmin=1.3809 Rmax=1.5671 33 N H Rav=1.0149 sigma=0.0002 Rmin=1.0148 Rmax=1.0151 2 N C Rav=1.4505 sigma=0.0070 Rmin=1.4403 Rmax=1.4603 9 Cl C Rav=1.8143 sigma=0.0005 Rmin=1.8135 Rmax=1.8147 3 Mo N Rav=2.0284 sigma=0.0853 Rmin=1.9515 Rmax=2.1694 5 selected bond angles (degree) -------------------- Mo8-N1-C2=119.33 C25-N1-C2=115.74 C25-N1-Mo8=124.60 C3-C2-N1=109.11 H20-C2-N1=111.87 H20-C2-C3=108.02 H21-C2-N1=110.76 H21-C2-C3=110.04 H21-C2-H20=106.98 N4-C3-C2=109.71 H22-C3-C2=108.02 H22-C3-N4=107.70 H23-C3-C2=111.08 H23-C3-N4=111.42 H23-C3-H22=108.78 C5-N4-C3=111.54 Mo8-N4-C3=107.36 Mo8-N4-C5=107.65 C11-N4-C3=111.87 C11-N4-C5=111.60 C11-N4-Mo8=106.51 C6-C5-N4=109.80 H18-C5-N4=107.60 H18-C5-C6=107.96 H19-C5-N4=111.32 H19-C5-C6=111.15 H19-C5-H18=108.88 N7-C6-C5=109.20 H16-C6-C5=107.98 H16-C6-N7=111.91 H17-C6-C5=109.95 H17-C6-N7=110.88 H17-C6-H16=106.85 Mo8-N7-C6=117.82 C36-N7-C6=114.85 C36-N7-Mo8=126.64 N4-Mo8-N1= 79.92 N7-Mo8-N1=113.32 N7-Mo8-N4= 80.70 N9-Mo8-N1=115.84 N9-Mo8-N4= 80.45 N9-Mo8-N7=122.57 N93-Mo8-N1=101.28 N93-Mo8-N4=178.80 N93-Mo8-N7= 98.84 N93-Mo8-N9= 98.91 C10-N9-Mo8=118.11 C47-N9-Mo8=125.66 C47-N9-C10=115.78 C11-C10-N9=109.82 H12-C10-N9=112.02 H12-C10-C11=107.54 H13-C10-N9=110.77 H13-C10-C11=109.76 H13-C10-H12=106.84 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=342.97 C3-C2-N1-C25=156.65 H20-C2-N1-Mo8=223.50 H20-C2-N1-C25= 37.18 H21-C2-N1-Mo8=104.24 H21-C2-N1-C25=277.93 N4-C3-C2-N1= 37.99 N4-C3-C2-H20=159.82 N4-C3-C2-H21=276.28 H22-C3-C2-N1=280.84 H22-C3-C2-H20= 42.67 H22-C3-C2-H21=159.13 H23-C3-C2-N1=161.62 H23-C3-C2-H20=283.45 H23-C3-C2-H21= 39.91 C5-N4-C3-C2= 77.61 C5-N4-C3-H22=194.95 C5-N4-C3-H23=314.18 Mo8-N4-C3-C2=319.90 Mo8-N4-C3-H22= 77.25 Mo8-N4-C3-H23=196.47 C11-N4-C3-C2=203.40 C11-N4-C3-H22=320.75 C11-N4-C3-H23= 79.97 C6-C5-N4-C3=204.25 C6-C5-N4-Mo8=321.78 C6-C5-N4-C11= 78.31 H18-C5-N4-C3=321.51 H18-C5-N4-Mo8= 79.04 H18-C5-N4-C11=195.57 H19-C5-N4-C3= 80.73 H19-C5-N4-Mo8=198.26 H19-C5-N4-C11=314.79 N7-C6-C5-N4= 41.10 N7-C6-C5-H18=284.06 N7-C6-C5-H19=164.71 H16-C6-C5-N4=163.00 H16-C6-C5-H18= 45.96 H16-C6-C5-H19=286.61 H17-C6-C5-N4=279.23 H17-C6-C5-H18=162.19 H17-C6-C5-H19= 42.85 Mo8-N7-C6-C5=335.96 Mo8-N7-C6-H16=216.47 Mo8-N7-C6-H17= 97.27 C36-N7-C6-C5=147.06 C36-N7-C6-H16= 27.57 C36-N7-C6-H17=268.37 N4-Mo8-N1-C2=356.11 N4-Mo8-N1-C25=183.02 N7-Mo8-N1-C2=280.91 N7-Mo8-N1-C25=107.82 N9-Mo8-N1-C2= 70.25 N9-Mo8-N1-C25=257.16 N93-Mo8-N1-C2=176.04 N93-Mo8-N1-C25= 2.95 N1-Mo8-N4-C3= 24.78 N1-Mo8-N4-C5=264.57 N1-Mo8-N4-C11=144.76 N7-Mo8-N4-C3=140.67 N7-Mo8-N4-C5= 20.46 N7-Mo8-N4-C11=260.65 N9-Mo8-N4-C3=266.17 N9-Mo8-N4-C5=145.96 N9-Mo8-N4-C11= 26.15 N93-Mo8-N4-C3=208.00 N93-Mo8-N4-C5= 87.79 N93-Mo8-N4-C11=327.98 N1-Mo8-N7-C6= 77.19 N1-Mo8-N7-C36=267.27 N4-Mo8-N7-C6= 2.49 N4-Mo8-N7-C36=192.57 N9-Mo8-N7-C6=290.19 N9-Mo8-N7-C36=120.27 N93-Mo8-N7-C6=183.61 N93-Mo8-N7-C36= 13.69 C10-N9-Mo8-N1=279.91 C10-N9-Mo8-N4=353.72 C10-N9-Mo8-N7= 66.15 C10-N9-Mo8-N93=172.69 C47-N9-Mo8-N1=107.92 C47-N9-Mo8-N4=181.73 C47-N9-Mo8-N7=254.16 C47-N9-Mo8-N93= 0.70 C11-C10-N9-Mo8=345.66 C11-C10-N9-C47=158.43 H12-C10-N9-Mo8=226.23 H12-C10-N9-C47= 39.01 H13-C10-N9-Mo8=107.05 H13-C10-N9-C47=279.83 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 254 : : # atomic orbitals 250 : : # shells 144 : : # electrons 246 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -134.8812994 -0.134881E+03 0.167E-04 0.43 0.0 T 2 -134.8812994 0.149811E-09 0.231E-04 0.43 44.5 T 3 -134.8812994 -0.598448E-09 0.899E-05 0.43 114.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0550899 -28.7105 ... ... ... ... 118 2.0000 -0.3824296 -10.4064 119 2.0000 -0.3406287 -9.2690 120 2.0000 -0.3377996 -9.1920 121 2.0000 -0.3329218 -9.0593 122 2.0000 -0.3179740 -8.6525 123 1.0000 -0.2640739 -7.1858 124 0.9996 -0.2506296 -6.8200 (HOMO) 125 0.0002 -0.2350084 -6.3949 (LUMO) 126 0.0001 -0.2340831 -6.3697 127 0.0001 -0.2339515 -6.3661 128 -0.2243640 -6.1053 129 -0.2234140 -6.0794 ... ... ... 250 1.9297328 52.5107 ------------------------------------------------------------- HL-Gap 0.0156212 Eh 0.4251 eV Fermi-level -0.2670484 Eh -7.2668 eV transition dipole moment (au) for excitation: 123 124 X Y Z 0.0705 -0.0348 0.0675 total (au/Debye): 0.104 0.263 dE (eV) : 0.366 oscillator strength : 0.13609E-03 SCC (total) 0 d, 0 h, 0 min, 0.174 sec SCC setup ... 0 min, 0.003 sec ( 1.556%) Dispersion ... 0 min, 0.002 sec ( 1.297%) classical contributions ... 0 min, 0.000 sec ( 0.157%) integral evaluation ... 0 min, 0.013 sec ( 7.766%) iterations ... 0 min, 0.041 sec ( 23.387%) molecular gradient ... 0 min, 0.058 sec ( 33.323%) printout ... 0 min, 0.056 sec ( 32.476%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -133.077665220028 Eh :: :: total w/o Gsasa/hb -133.035148368514 Eh :: :: gradient norm 0.000225265460 Eh/a0 :: :: HOMO-LUMO gap 0.425073529177 eV :: ::.................................................:: :: SCC energy -134.881299358779 Eh :: :: -> isotropic ES 0.104551950094 Eh :: :: -> anisotropic ES 0.018036200800 Eh :: :: -> anisotropic XC 0.074472772914 Eh :: :: -> dispersion -0.134842332636 Eh :: :: -> Gsolv -0.052334568652 Eh :: :: -> Gelec -0.009817717138 Eh :: :: -> Gsasa -0.047040731385 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.798277165068 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000060 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00023 estimated CPU time 32.71 min estimated wall time 4.09 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 5.94 9.63 12.56 16.01 17.80 23.09 eigval : 24.17 30.64 32.87 38.38 39.59 43.86 eigval : 48.97 55.06 58.84 63.01 78.58 85.42 eigval : 95.40 98.71 104.57 116.64 121.00 122.82 eigval : 139.17 149.45 156.17 162.73 175.63 183.16 eigval : 189.76 196.12 203.12 207.88 216.23 218.36 eigval : 225.12 247.22 254.64 262.70 266.34 273.53 eigval : 280.38 281.07 288.34 293.37 307.74 313.72 eigval : 335.53 340.71 349.98 356.02 361.52 370.42 eigval : 372.91 375.55 379.60 380.66 386.07 387.05 eigval : 392.13 404.21 410.55 415.38 427.22 431.11 eigval : 439.00 448.01 463.08 475.83 499.20 522.01 eigval : 537.98 541.15 553.85 564.87 581.67 588.55 eigval : 610.05 610.75 611.03 637.82 641.56 649.79 eigval : 656.15 662.93 676.02 707.28 709.88 711.93 eigval : 761.87 769.49 783.55 794.74 813.05 817.15 eigval : 825.01 834.54 838.84 852.76 859.47 870.34 eigval : 872.36 874.63 874.78 879.20 882.49 884.99 eigval : 894.05 898.09 898.26 901.59 910.50 911.67 eigval : 912.01 917.18 918.96 920.45 928.36 929.66 eigval : 929.90 965.18 971.45 979.70 982.88 985.99 eigval : 1018.91 1019.73 1019.83 1031.62 1036.51 1037.20 eigval : 1055.24 1058.50 1068.41 1071.67 1074.59 1078.93 eigval : 1083.44 1087.57 1096.13 1100.10 1103.92 1105.34 eigval : 1107.02 1129.97 1130.79 1142.13 1145.02 1145.25 eigval : 1151.67 1156.56 1167.87 1184.25 1193.17 1194.36 eigval : 1195.26 1195.89 1198.56 1203.33 1205.09 1207.63 eigval : 1210.82 1213.90 1215.10 1218.63 1220.33 1221.35 eigval : 1241.18 1242.79 1245.58 1250.79 1252.76 1257.33 eigval : 1264.92 1265.17 1269.21 1281.41 1286.61 1286.77 eigval : 1300.43 1303.56 1305.75 1307.62 1323.52 1325.15 eigval : 1325.54 1330.06 1331.06 1332.76 1333.56 1335.50 eigval : 1339.58 1347.05 1351.20 1396.82 1398.24 1401.25 eigval : 1417.17 1417.92 1417.95 1424.31 1427.92 1427.95 eigval : 1447.37 1456.38 1456.84 1457.71 1458.22 1467.14 eigval : 1488.70 1489.33 1489.72 1492.15 1492.36 1492.70 eigval : 1493.39 1498.02 1498.67 1504.22 1509.53 1511.09 eigval : 1570.14 1570.94 1573.98 1590.60 1591.84 1595.22 eigval : 1597.47 2764.98 2771.72 2786.19 2837.33 2849.04 eigval : 2856.23 2858.10 2863.08 2880.42 2891.22 2893.58 eigval : 2906.65 2922.69 2948.98 2950.87 2956.51 2972.81 eigval : 2974.96 2975.82 2975.96 2977.09 2988.84 2989.28 eigval : 2989.41 2995.41 2996.04 2997.22 3012.14 3023.80 eigval : 3024.88 3028.37 3028.97 3030.14 3030.53 3036.19 eigval : 3037.25 3043.39 3043.76 3062.78 3065.73 3067.24 eigval : 3068.11 3069.42 3069.72 3075.64 3080.30 3081.95 eigval : 3081.99 3360.13 3365.85 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0550901 -28.7105 ... ... ... ... 112 2.0000 -0.3987294 -10.8500 113 2.0000 -0.3955643 -10.7639 114 2.0000 -0.3945353 -10.7359 115 2.0000 -0.3933321 -10.7031 116 2.0000 -0.3871833 -10.5358 117 2.0000 -0.3842578 -10.4562 118 2.0000 -0.3824297 -10.4064 119 2.0000 -0.3406288 -9.2690 120 2.0000 -0.3377997 -9.1920 121 2.0000 -0.3329219 -9.0593 122 2.0000 -0.3179740 -8.6525 123 1.0000 -0.2640742 -7.1858 124 0.9996 -0.2506297 -6.8200 (HOMO) 125 0.0002 -0.2350087 -6.3949 (LUMO) 126 0.0001 -0.2340832 -6.3697 127 0.0001 -0.2339511 -6.3661 128 -0.2243642 -6.1053 129 -0.2234141 -6.0794 130 -0.2230018 -6.0682 131 -0.1650707 -4.4918 132 -0.1577980 -4.2939 133 -0.1566958 -4.2639 134 -0.1544168 -4.2019 135 -0.1456802 -3.9642 ... ... ... 250 1.9297326 52.5107 ------------------------------------------------------------- HL-Gap 0.0156211 Eh 0.4251 eV Fermi-level -0.2670486 Eh -7.2668 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.281 27.260 7.754 2 6 C 3.851 0.026 20.104 6.377 3 6 C 3.866 -0.005 20.628 6.459 4 7 N 3.552 -0.086 22.905 7.108 5 6 C 3.862 -0.003 20.596 6.454 6 6 C 3.860 0.027 20.089 6.374 7 7 N 2.675 -0.293 27.553 7.796 8 42 Mo 5.066 0.351 373.624 39.756 9 7 N 2.673 -0.293 27.557 7.797 10 6 C 3.851 0.030 20.029 6.365 11 6 C 3.877 -0.003 20.580 6.450 12 1 H 0.923 0.029 2.607 2.525 13 1 H 0.922 0.019 2.749 2.593 14 1 H 0.924 0.068 2.105 2.269 15 1 H 0.923 0.037 2.496 2.471 16 1 H 0.924 0.031 2.566 2.505 17 1 H 0.923 0.023 2.690 2.565 18 1 H 0.924 0.067 2.118 2.276 19 1 H 0.923 0.038 2.472 2.459 20 1 H 0.924 0.032 2.554 2.499 21 1 H 0.922 0.022 2.698 2.569 22 1 H 0.924 0.069 2.097 2.264 23 1 H 0.923 0.038 2.472 2.459 24 6 C 3.751 -0.110 22.671 6.790 25 6 C 3.854 0.061 19.521 6.284 26 6 C 3.806 -0.074 21.918 6.665 27 6 C 2.968 0.023 27.495 8.601 28 6 C 2.923 -0.037 28.912 8.818 29 6 C 2.922 -0.035 28.873 8.812 30 6 C 2.999 0.002 27.968 8.675 31 6 C 3.719 0.027 20.227 6.424 32 17 Cl 0.917 -0.244 106.865 15.815 33 6 C 2.922 -0.036 28.890 8.814 34 6 C 2.922 -0.040 28.985 8.829 35 6 C 3.751 -0.109 22.649 6.787 36 6 C 3.841 0.059 19.557 6.291 37 6 C 3.807 -0.071 21.852 6.655 38 6 C 2.968 0.014 27.693 8.632 39 6 C 2.923 -0.038 28.949 8.823 40 6 C 2.922 -0.035 28.870 8.811 41 6 C 3.001 0.003 27.956 8.673 42 6 C 3.719 0.028 20.222 6.423 43 17 Cl 0.918 -0.244 106.862 15.815 44 6 C 2.922 -0.035 28.861 8.810 45 6 C 2.924 -0.038 28.947 8.823 46 6 C 3.751 -0.109 22.651 6.787 47 6 C 3.839 0.066 19.455 6.275 48 6 C 3.807 -0.078 21.987 6.675 49 6 C 2.968 0.024 27.473 8.598 50 6 C 2.921 -0.040 28.987 8.829 51 6 C 2.922 -0.037 28.912 8.818 52 6 C 3.002 0.001 27.996 8.679 53 6 C 3.719 0.029 20.204 6.420 54 17 Cl 0.920 -0.243 106.830 15.812 55 6 C 2.922 -0.035 28.868 8.811 56 6 C 2.923 -0.036 28.900 8.816 57 1 H 0.925 0.039 2.460 2.453 58 1 H 0.925 0.040 2.452 2.449 59 1 H 0.925 0.042 2.423 2.434 60 1 H 0.923 0.046 2.365 2.405 61 1 H 0.924 0.044 2.393 2.419 62 1 H 0.924 0.052 2.290 2.367 63 1 H 0.925 0.059 2.207 2.323 64 1 H 0.925 0.032 2.554 2.499 65 1 H 0.925 0.072 2.059 2.244 66 1 H 0.925 0.072 2.064 2.247 67 1 H 0.926 0.038 2.481 2.463 68 1 H 0.926 0.041 2.442 2.444 69 1 H 0.925 0.036 2.506 2.476 70 1 H 0.925 0.038 2.475 2.460 71 1 H 0.925 0.040 2.451 2.448 72 1 H 0.924 0.052 2.293 2.368 73 1 H 0.924 0.051 2.302 2.373 74 1 H 0.924 0.040 2.447 2.446 75 1 H 0.926 0.040 2.454 2.450 76 1 H 0.926 0.038 2.470 2.458 77 1 H 0.925 0.072 2.067 2.248 78 1 H 0.925 0.073 2.056 2.242 79 1 H 0.926 0.036 2.497 2.471 80 1 H 0.925 0.031 2.574 2.509 81 1 H 0.925 0.039 2.467 2.456 82 1 H 0.925 0.039 2.466 2.456 83 1 H 0.925 0.041 2.436 2.441 84 1 H 0.923 0.038 2.480 2.463 85 1 H 0.924 0.059 2.212 2.326 86 1 H 0.924 0.043 2.406 2.426 87 1 H 0.926 0.039 2.457 2.451 88 1 H 0.926 0.036 2.497 2.471 89 1 H 0.925 0.071 2.074 2.252 90 1 H 0.925 0.070 2.090 2.261 91 1 H 0.925 0.033 2.545 2.495 92 1 H 0.925 0.067 2.121 2.277 93 7 N 2.562 -0.504 33.447 8.589 94 1 H 0.860 0.124 1.596 1.979 95 1 H 0.860 0.123 1.599 1.981 Mol. C6AA /au·bohr⁶ : 109406.412243 Mol. C8AA /au·bohr⁸ : 3064993.488381 Mol. α(0) /au : 520.752442 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 3.250 -- 25 C 1.011 8 Mo 1.011 2 C 1.005 2 6 C 3.989 -- 1 N 1.005 3 C 0.986 20 H 0.957 21 H 0.949 3 6 C 3.975 -- 2 C 0.986 4 N 0.975 23 H 0.966 22 H 0.950 4 7 N 3.459 -- 11 C 0.976 3 C 0.975 5 C 0.975 8 Mo 0.382 5 6 C 3.973 -- 6 C 0.984 4 N 0.975 19 H 0.966 18 H 0.952 6 6 C 3.990 -- 7 N 1.005 5 C 0.984 16 H 0.959 17 H 0.949 7 7 N 3.213 -- 36 C 1.012 6 C 1.005 8 Mo 0.973 8 42 Mo 5.263 -- 1 N 1.011 7 N 0.973 9 N 0.962 93 N 0.899 4 N 0.382 9 7 N 3.210 -- 47 C 1.011 10 C 1.006 8 Mo 0.962 10 6 C 3.990 -- 9 N 1.006 11 C 0.984 12 H 0.956 13 H 0.950 11 6 C 3.975 -- 10 C 0.984 4 N 0.976 15 H 0.965 14 H 0.949 12 1 H 0.998 -- 10 C 0.956 13 1 H 0.997 -- 10 C 0.950 14 1 H 0.995 -- 11 C 0.949 15 1 H 0.997 -- 11 C 0.965 16 1 H 0.998 -- 6 C 0.959 17 1 H 0.997 -- 6 C 0.949 18 1 H 0.995 -- 5 C 0.952 19 1 H 0.997 -- 5 C 0.966 20 1 H 0.998 -- 2 C 0.957 21 1 H 0.997 -- 2 C 0.949 22 1 H 0.995 -- 3 C 0.950 23 1 H 0.997 -- 3 C 0.966 24 6 C 3.993 -- 25 C 0.997 58 H 0.986 57 H 0.983 59 H 0.981 25 6 C 3.981 -- 1 N 1.011 24 C 0.997 60 H 0.932 26 C 0.931 26 6 C 3.989 -- 27 C 1.029 61 H 0.971 62 H 0.950 25 C 0.931 27 6 C 3.987 -- 34 C 1.398 28 C 1.387 26 C 1.029 30 C 0.102 28 6 C 3.989 -- 29 C 1.460 27 C 1.387 63 H 0.937 33 C 0.105 29 6 C 3.991 -- 28 C 1.460 30 C 1.396 64 H 0.968 34 C 0.104 30 6 C 3.980 -- 33 C 1.401 29 C 1.396 31 C 1.029 27 C 0.102 31 6 C 3.922 -- 30 C 1.029 65 H 0.976 66 H 0.976 32 Cl 0.906 32 17 Cl 0.970 -- 31 C 0.906 33 6 C 3.991 -- 34 C 1.455 30 C 1.401 67 H 0.969 28 C 0.105 34 6 C 3.988 -- 33 C 1.455 27 C 1.398 68 H 0.968 29 C 0.104 35 6 C 3.991 -- 36 C 0.992 69 H 0.985 70 H 0.983 71 H 0.982 36 6 C 3.980 -- 7 N 1.012 35 C 0.992 37 C 0.937 72 H 0.929 37 6 C 3.990 -- 38 C 1.026 74 H 0.970 73 H 0.950 36 C 0.937 38 6 C 3.983 -- 39 C 1.398 45 C 1.393 37 C 1.026 41 C 0.101 39 6 C 3.988 -- 40 C 1.456 38 C 1.398 75 H 0.968 44 C 0.104 40 6 C 3.989 -- 39 C 1.456 41 C 1.400 76 H 0.969 45 C 0.105 41 6 C 3.975 -- 40 C 1.400 44 C 1.396 42 C 1.030 38 C 0.101 42 6 C 3.922 -- 41 C 1.030 77 H 0.976 78 H 0.976 43 Cl 0.905 43 17 Cl 0.970 -- 42 C 0.905 44 6 C 3.989 -- 45 C 1.461 41 C 1.396 79 H 0.969 39 C 0.104 45 6 C 3.990 -- 44 C 1.461 38 C 1.393 80 H 0.966 40 C 0.105 46 6 C 3.992 -- 47 C 0.997 81 H 0.986 82 H 0.982 83 H 0.981 47 6 C 3.980 -- 9 N 1.011 46 C 0.997 84 H 0.934 48 C 0.929 48 6 C 3.989 -- 49 C 1.030 86 H 0.971 85 H 0.949 47 C 0.929 49 6 C 3.986 -- 50 C 1.398 56 C 1.383 48 C 1.030 52 C 0.101 50 6 C 3.986 -- 51 C 1.454 49 C 1.398 87 H 0.968 55 C 0.104 51 6 C 3.990 -- 50 C 1.454 52 C 1.400 88 H 0.969 56 C 0.104 52 6 C 3.977 -- 51 C 1.400 55 C 1.394 53 C 1.030 49 C 0.101 53 6 C 3.923 -- 52 C 1.030 90 H 0.977 89 H 0.975 54 Cl 0.905 54 17 Cl 0.970 -- 53 C 0.905 55 6 C 3.990 -- 56 C 1.460 52 C 1.394 91 H 0.967 50 C 0.104 56 6 C 3.988 -- 55 C 1.460 49 C 1.383 92 H 0.925 51 C 0.104 57 1 H 0.998 -- 24 C 0.983 58 1 H 0.998 -- 24 C 0.986 59 1 H 0.998 -- 24 C 0.981 60 1 H 0.996 -- 25 C 0.932 61 1 H 0.997 -- 26 C 0.971 62 1 H 0.996 -- 26 C 0.950 63 1 H 0.996 -- 28 C 0.937 64 1 H 0.999 -- 29 C 0.968 65 1 H 0.994 -- 31 C 0.976 66 1 H 0.994 -- 31 C 0.976 67 1 H 0.998 -- 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 0.983 71 1 H 0.998 -- 35 C 0.982 72 1 H 0.997 -- 36 C 0.929 73 1 H 0.996 -- 37 C 0.950 74 1 H 0.998 -- 37 C 0.970 75 1 H 0.998 -- 39 C 0.968 76 1 H 0.998 -- 40 C 0.969 77 1 H 0.994 -- 42 C 0.976 78 1 H 0.994 -- 42 C 0.976 79 1 H 0.998 -- 44 C 0.969 80 1 H 0.999 -- 45 C 0.966 81 1 H 0.998 -- 46 C 0.986 82 1 H 0.998 -- 46 C 0.982 83 1 H 0.998 -- 46 C 0.981 84 1 H 0.997 -- 47 C 0.934 85 1 H 0.996 -- 48 C 0.949 86 1 H 0.997 -- 48 C 0.971 87 1 H 0.998 -- 50 C 0.968 88 1 H 0.998 -- 51 C 0.969 89 1 H 0.994 -- 53 C 0.975 90 1 H 0.995 -- 53 C 0.977 91 1 H 0.999 -- 55 C 0.967 92 1 H 0.995 -- 56 C 0.925 93 7 N 2.911 -- 95 H 0.943 94 H 0.941 8 Mo 0.899 94 1 H 0.978 -- 93 N 0.941 95 1 H 0.978 -- 93 N 0.943 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.450 -0.814 -1.588 full: -0.230 -1.097 -1.692 5.160 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -26.289 19.386 26.185 40.752 4.252 0.104 q+dip: -27.553 18.982 38.281 42.958 2.045 -10.728 full: -28.578 19.355 35.919 42.325 4.037 -7.341 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 755.1356472 center of mass at/Å : -4.1115677 -4.5215648 4.0188255 moments of inertia/u·Å² : 0.8011467E+04 0.1388371E+05 0.1910655E+05 rotational constants/cm⁻¹ : 0.2104188E-02 0.1214202E-02 0.8822958E-03 * 89 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4490752 2 6 C 3 6 C 1.5302773 3 6 C 4 7 N 1.4595677 4 7 N 5 6 C 1.4602922 5 6 C 6 6 C 1.5309961 6 6 C 7 7 N 1.4497873 1 7 N 8 42 Mo 1.9515107 7 7 N 8 42 Mo 1.9650460 8 42 Mo 9 7 N 1.9706521 (max) 9 7 N 10 6 C 1.4486871 4 7 N 11 6 C 1.4590002 10 6 C 11 6 C 1.5311569 10 6 C 12 1 H 1.0989158 10 6 C 13 1 H 1.1063116 11 6 C 14 1 H 1.0923261 11 6 C 15 1 H 1.1013788 6 6 C 16 1 H 1.0978510 6 6 C 17 1 H 1.1046506 5 6 C 18 1 H 1.0936174 5 6 C 19 1 H 1.1010401 2 6 C 20 1 H 1.0978752 2 6 C 21 1 H 1.1058240 3 6 C 22 1 H 1.0920021 3 6 C 23 1 H 1.1009661 1 7 N 25 6 C 1.4436201 24 6 C 25 6 C 1.5339691 27 6 C 28 6 C 1.3930403 28 6 C 29 6 C 1.3816063 29 6 C 30 6 C 1.3918839 31 6 C 32 17 Cl 1.8146810 30 6 C 33 6 C 1.3909754 27 6 C 34 6 C 1.3917642 33 6 C 34 6 C 1.3823790 7 7 N 36 6 C 1.4403334 35 6 C 36 6 C 1.5355914 38 6 C 39 6 C 1.3914705 39 6 C 40 6 C 1.3817535 40 6 C 41 6 C 1.3910162 42 6 C 43 17 Cl 1.8146620 41 6 C 44 6 C 1.3917375 38 6 C 45 6 C 1.3921737 44 6 C 45 6 C 1.3809148 9 7 N 47 6 C 1.4441409 46 6 C 47 6 C 1.5347671 49 6 C 50 6 C 1.3918230 50 6 C 51 6 C 1.3824964 51 6 C 52 6 C 1.3908908 53 6 C 54 17 Cl 1.8135101 52 6 C 55 6 C 1.3922603 49 6 C 56 6 C 1.3934950 55 6 C 56 6 C 1.3814500 24 6 C 57 1 H 1.0880197 24 6 C 58 1 H 1.0876634 24 6 C 59 1 H 1.0865610 25 6 C 60 1 H 1.1004333 26 6 C 61 1 H 1.0913849 26 6 C 62 1 H 1.0939313 28 6 C 63 1 H 1.0840137 29 6 C 64 1 H 1.0812547 31 6 C 65 1 H 1.0886856 31 6 C 66 1 H 1.0887313 33 6 C 67 1 H 1.0806819 34 6 C 68 1 H 1.0805475 35 6 C 69 1 H 1.0875223 35 6 C 70 1 H 1.0874263 35 6 C 71 1 H 1.0879357 36 6 C 72 1 H 1.0967651 37 6 C 73 1 H 1.0959667 37 6 C 74 1 H 1.0914892 39 6 C 75 1 H 1.0805391 40 6 C 76 1 H 1.0807153 42 6 C 77 1 H 1.0886029 42 6 C 78 1 H 1.0886469 44 6 C 79 1 H 1.0807889 45 6 C 80 1 H 1.0812384 46 6 C 81 1 H 1.0878133 46 6 C 82 1 H 1.0878982 46 6 C 83 1 H 1.0865397 47 6 C 84 1 H 1.1010147 48 6 C 85 1 H 1.0937498 48 6 C 86 1 H 1.0911827 50 6 C 87 1 H 1.0806708 51 6 C 88 1 H 1.0808283 53 6 C 89 1 H 1.0888578 53 6 C 90 1 H 1.0885532 55 6 C 91 1 H 1.0813297 56 6 C 92 1 H 1.0857033 93 7 N 94 1 H 1.0147696 (min) 93 7 N 95 1 H 1.0150775 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 48 1.0905509 1.1063116 1.0805391 6 C 6 C 24 1.4245787 1.5355914 1.3809148 1 H 7 N 2 1.0149235 1.0150775 1.0147696 6 C 7 N 9 1.4505005 1.4602922 1.4403334 6 C 17 Cl 3 1.8142844 1.8146810 1.8135101 7 N 42 Mo 3 1.9624030 1.9706521 1.9515107 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 5.94 9.63 12.56 16.01 17.80 23.09 eigval : 24.17 30.64 32.87 38.38 39.59 43.86 eigval : 48.97 55.06 58.84 63.01 78.58 85.42 eigval : 95.40 98.71 104.57 116.64 121.00 122.82 eigval : 139.17 149.45 156.17 162.73 175.63 183.16 eigval : 189.76 196.12 203.12 207.88 216.23 218.36 eigval : 225.12 247.22 254.64 262.70 266.34 273.53 eigval : 280.38 281.07 288.34 293.37 307.74 313.72 eigval : 335.53 340.71 349.98 356.02 361.52 370.42 eigval : 372.91 375.55 379.60 380.66 386.07 387.05 eigval : 392.13 404.21 410.55 415.38 427.22 431.11 eigval : 439.00 448.01 463.08 475.83 499.20 522.01 eigval : 537.98 541.15 553.85 564.87 581.67 588.55 eigval : 610.05 610.75 611.03 637.82 641.56 649.79 eigval : 656.15 662.93 676.02 707.28 709.88 711.93 eigval : 761.87 769.49 783.55 794.74 813.05 817.15 eigval : 825.01 834.54 838.84 852.76 859.47 870.34 eigval : 872.36 874.63 874.78 879.20 882.49 884.99 eigval : 894.05 898.09 898.26 901.59 910.50 911.67 eigval : 912.01 917.18 918.96 920.45 928.36 929.66 eigval : 929.90 965.18 971.45 979.70 982.88 985.99 eigval : 1018.91 1019.73 1019.83 1031.62 1036.51 1037.20 eigval : 1055.24 1058.50 1068.41 1071.67 1074.59 1078.93 eigval : 1083.44 1087.57 1096.13 1100.10 1103.92 1105.34 eigval : 1107.02 1129.97 1130.79 1142.13 1145.02 1145.25 eigval : 1151.67 1156.56 1167.87 1184.25 1193.17 1194.36 eigval : 1195.26 1195.89 1198.56 1203.33 1205.09 1207.63 eigval : 1210.82 1213.90 1215.10 1218.63 1220.33 1221.35 eigval : 1241.18 1242.79 1245.58 1250.79 1252.76 1257.33 eigval : 1264.92 1265.17 1269.21 1281.41 1286.61 1286.77 eigval : 1300.43 1303.56 1305.75 1307.62 1323.52 1325.15 eigval : 1325.54 1330.06 1331.06 1332.76 1333.56 1335.50 eigval : 1339.58 1347.05 1351.20 1396.82 1398.24 1401.25 eigval : 1417.17 1417.92 1417.95 1424.31 1427.92 1427.95 eigval : 1447.37 1456.38 1456.84 1457.71 1458.22 1467.14 eigval : 1488.70 1489.33 1489.72 1492.15 1492.36 1492.70 eigval : 1493.39 1498.02 1498.67 1504.22 1509.53 1511.09 eigval : 1570.14 1570.94 1573.98 1590.60 1591.84 1595.22 eigval : 1597.47 2764.98 2771.72 2786.19 2837.33 2849.04 eigval : 2856.23 2858.10 2863.08 2880.42 2891.22 2893.58 eigval : 2906.65 2922.69 2948.98 2950.87 2956.51 2972.81 eigval : 2974.96 2975.82 2975.96 2977.09 2988.84 2989.28 eigval : 2989.41 2995.41 2996.04 2997.22 3012.14 3023.80 eigval : 3024.88 3028.37 3028.97 3030.14 3030.53 3036.19 eigval : 3037.25 3043.39 3043.76 3062.78 3065.73 3067.24 eigval : 3068.11 3069.42 3069.72 3075.64 3080.30 3081.95 eigval : 3081.99 3360.13 3365.85 reduced masses (amu) 1: 23.07 2: 21.14 3: 23.18 4: 22.02 5: 23.28 6: 22.49 7: 26.54 8: 31.25 9: 27.15 10: 25.52 11: 17.40 12: 18.64 13: 22.67 14: 21.44 15: 18.40 16: 13.49 17: 19.33 18: 14.17 19: 19.01 20: 14.68 21: 12.64 22: 10.81 23: 18.27 24: 19.33 25: 10.84 26: 13.46 27: 15.74 28: 16.06 29: 15.00 30: 17.79 31: 11.14 32: 15.41 33: 17.32 34: 10.81 35: 16.55 36: 6.94 37: 18.11 38: 16.45 39: 21.34 40: 19.59 41: 16.77 42: 8.17 43: 22.30 44: 4.04 45: 4.49 46: 11.81 47: 14.51 48: 13.49 49: 14.07 50: 13.59 51: 12.93 52: 8.65 53: 11.79 54: 14.58 55: 9.67 56: 14.33 57: 12.92 58: 12.08 59: 15.75 60: 11.40 61: 14.16 62: 9.10 63: 12.70 64: 12.06 65: 9.31 66: 10.34 67: 10.99 68: 9.46 69: 7.96 70: 9.88 71: 13.83 72: 16.57 73: 20.57 74: 10.40 75: 12.36 76: 10.63 77: 12.50 78: 11.48 79: 11.45 80: 11.15 81: 10.33 82: 5.97 83: 9.95 84: 9.80 85: 11.15 86: 11.13 87: 11.16 88: 9.95 89: 10.86 90: 11.23 91: 13.41 92: 11.75 93: 12.86 94: 12.24 95: 12.16 96: 11.39 97: 9.70 98: 9.88 99: 9.96 100: 6.78 101: 5.95 102: 7.00 103: 7.08 104: 7.06 105: 7.56 106: 7.89 107: 7.59 108: 7.74 109: 3.68 110: 3.64 111: 3.60 112: 9.92 113: 9.08 114: 9.10 115: 5.37 116: 5.41 117: 5.42 118: 4.86 119: 7.60 120: 5.82 121: 6.22 122: 2.84 123: 3.16 124: 3.53 125: 4.04 126: 4.00 127: 4.00 128: 7.99 129: 7.98 130: 8.61 131: 8.35 132: 7.03 133: 8.66 134: 8.65 135: 8.68 136: 7.53 137: 7.24 138: 7.52 139: 6.28 140: 6.58 141: 5.80 142: 8.79 143: 7.81 144: 7.20 145: 7.14 146: 7.29 147: 6.44 148: 5.92 149: 1.96 150: 2.65 151: 2.83 152: 6.92 153: 7.21 154: 5.11 155: 2.87 156: 3.10 157: 5.98 158: 7.57 159: 8.87 160: 4.69 161: 4.10 162: 3.08 163: 3.07 164: 2.64 165: 3.64 166: 4.01 167: 3.43 168: 3.95 169: 4.20 170: 5.15 171: 5.44 172: 5.95 173: 4.66 174: 4.34 175: 5.51 176: 5.27 177: 3.89 178: 7.55 179: 7.91 180: 6.70 181: 5.71 182: 5.61 183: 7.72 184: 3.41 185: 3.20 186: 3.18 187: 3.68 188: 3.87 189: 3.93 190: 3.76 191: 4.20 192: 4.25 193: 4.18 194: 10.73 195: 10.85 196: 10.05 197: 5.73 198: 4.43 199: 4.35 200: 3.98 201: 3.85 202: 3.09 203: 3.12 204: 3.16 205: 9.35 206: 9.55 207: 9.38 208: 2.28 209: 2.31 210: 2.25 211: 1.95 212: 2.09 213: 2.15 214: 2.17 215: 2.04 216: 2.18 217: 1.91 218: 4.30 219: 6.05 220: 5.30 221: 7.72 222: 6.76 223: 3.24 224: 1.66 225: 1.64 226: 1.72 227: 1.68 228: 1.71 229: 11.53 230: 11.53 231: 11.54 232: 3.12 233: 11.35 234: 10.68 235: 11.39 236: 1.78 237: 1.77 238: 1.78 239: 1.74 240: 1.74 241: 1.73 242: 1.72 243: 1.71 244: 1.60 245: 1.61 246: 1.62 247: 1.74 248: 1.75 249: 1.76 250: 1.75 251: 1.72 252: 1.72 253: 1.72 254: 1.73 255: 1.72 256: 1.72 257: 1.49 258: 1.48 259: 1.54 260: 2.03 261: 2.04 262: 1.97 263: 1.83 264: 1.93 265: 1.95 266: 1.93 267: 1.95 268: 1.66 269: 1.68 270: 1.26 271: 1.81 272: 1.54 273: 1.53 274: 1.78 275: 1.83 276: 1.84 277: 1.78 278: 1.78 279: 1.78 280: 1.87 281: 1.88 282: 1.88 283: 1.88 284: 1.73 285: 1.86 IR intensities (km·mol⁻¹) 1: 0.02 2: 0.08 3: 0.14 4: 0.09 5: 0.03 6: 0.02 7: 0.56 8: 1.30 9: 0.06 10: 0.23 11: 0.25 12: 0.58 13: 2.28 14: 0.50 15: 2.56 16: 0.46 17: 1.46 18: 0.67 19: 0.35 20: 0.36 21: 0.04 22: 0.25 23: 0.94 24: 1.67 25: 0.24 26: 1.14 27: 0.25 28: 1.47 29: 4.34 30: 0.20 31: 0.36 32: 2.52 33: 4.55 34: 2.43 35: 1.03 36: 0.89 37: 2.25 38: 0.78 39: 1.66 40: 0.77 41: 4.85 42: 0.08 43: 0.48 44: 1.85 45: 0.87 46: 5.47 47: 12.96 48: 3.35 49: 3.40 50: 4.76 51: 1.64 52: 0.63 53: 8.08 54: 8.32 55: 37.12 56: 34.01 57: 7.52 58: 3.68 59: 11.26 60: 11.24 61: 29.82 62: 0.15 63: 45.95 64: 31.20 65: 4.31 66: 4.14 67: 3.70 68: 10.63 69: 3.90 70: 5.14 71: 48.06 72: 43.03 73: 60.74 74: 1.61 75: 30.18 76: 14.28 77: 10.40 78: 25.89 79: 16.08 80: 63.40 81: 23.67 82: 76.21 83: 0.65 84: 11.52 85: 0.07 86: 0.09 87: 0.05 88: 2.04 89: 4.42 90: 11.46 91: 42.79 92: 12.11 93: 32.31 94: 27.39 95: 14.73 96: 1.08 97: 7.45 98: 10.32 99: 24.22 100: 7.10 101: 9.85 102: 3.08 103: 7.68 104: 33.65 105: 48.78 106: 24.24 107: 25.42 108: 14.63 109: 0.31 110: 0.15 111: 0.15 112: 6.27 113: 11.80 114: 20.06 115: 11.23 116: 3.56 117: 8.54 118: 14.72 119: 11.55 120: 10.07 121: 10.11 122: 0.16 123: 2.22 124: 1.94 125: 0.35 126: 0.06 127: 0.29 128: 14.97 129: 24.62 130:110.82 131:121.82 132: 8.05 133: 1.25 134: 0.51 135: 1.03 136: 2.11 137: 9.19 138: 9.61 139: 7.09 140: 9.90 141: 12.32 142: 39.85 143: 80.28 144:133.28 145: 19.52 146: 22.73 147: 0.69 148: 9.15 149: 1.28 150: 1.37 151: 1.69 152: 64.49 153: 91.39 154: 25.50 155: 4.36 156: 3.18 157: 44.87 158: 60.32 159:113.25 160: 71.84 161: 91.41 162:116.70 163: 17.65 164: 36.69 165: 31.16 166: 5.06 167: 49.42 168: 25.05 169: 23.00 170: 34.11 171: 11.48 172: 25.70 173: 6.40 174: 4.90 175: 79.68 176: 46.81 177: 32.33 178: 35.87 179: 30.39 180: 21.17 181: 1.64 182: 0.71 183: 93.36 184: 12.29 185: 0.08 186: 0.55 187: 77.45 188: 34.34 189: 13.80 190: 39.67 191: 3.88 192: 10.90 193: 20.76 194: 1.69 195: 1.96 196: 0.46 197: 24.13 198: 34.71 199: 2.00 200: 3.47 201: 2.78 202: 3.11 203: 4.09 204: 3.67 205: 0.95 206: 0.33 207: 0.62 208: 0.08 209: 0.71 210: 0.35 211: 0.36 212: 0.06 213: 0.75 214: 1.54 215: 1.20 216: 1.52 217: 3.15 218: 0.99 219: 2.67 220: 4.37 221: 1.96 222: 11.36 223: 3.93 224: 1.34 225: 2.64 226: 2.08 227: 3.80 228: 4.46 229: 1.21 230: 0.13 231: 1.44 232: 49.98 233:301.04 234:445.77 235: 15.19 236:142.27 237:109.53 238:101.40 239: 92.69 240: 75.79 241: 19.75 242: 19.67 243:290.58 244:153.96 245:111.57 246:143.63 247: 36.19 248: 51.75 249: 59.58 250: 20.23 251: 25.56 252: 30.07 253: 58.80 254:130.32 255: 9.33 256: 22.74 257: 8.52 258: 9.96 259: 8.68 260: 6.32 261: 6.35 262: 7.40 263: 21.88 264: 50.79 265: 55.57 266: 51.14 267: 49.45 268: 56.34 269: 49.19 270: 43.58 271: 27.56 272: 44.95 273: 42.64 274: 31.46 275: 47.45 276: 55.61 277: 41.75 278: 29.37 279: 40.47 280:113.72 281: 73.96 282: 63.40 283: 37.34 284: 16.41 285: 39.62 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 279 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 5.94 -2.69723 ( 0.02%) -1.68766 ( 99.98%) -1.68786 2 9.63 -2.41060 ( 0.14%) -1.54435 ( 99.86%) -1.54554 3 12.56 -2.25347 ( 0.40%) -1.46578 ( 99.60%) -1.46890 4 16.01 -2.10975 ( 1.04%) -1.39389 ( 98.96%) -1.40134 5 17.80 -2.04703 ( 1.58%) -1.36252 ( 98.42%) -1.37334 6 23.09 -1.89299 ( 4.35%) -1.28544 ( 95.65%) -1.31186 7 24.17 -1.86585 ( 5.18%) -1.27186 ( 94.82%) -1.30262 8 30.64 -1.72546 ( 12.37%) -1.20157 ( 87.63%) -1.26635 9 32.87 -1.68397 ( 15.74%) -1.18078 ( 84.26%) -1.25999 10 38.38 -1.59246 ( 25.76%) -1.13492 ( 74.24%) -1.25280 11 39.59 -1.57413 ( 28.21%) -1.12572 ( 71.79%) -1.25221 12 43.86 -1.51358 ( 37.19%) -1.09535 ( 62.81%) -1.25090 13 48.97 -1.44863 ( 47.91%) -1.06274 ( 52.09%) -1.24762 14 55.06 -1.37951 ( 59.52%) -1.02799 ( 40.48%) -1.23721 15 58.84 -1.34044 ( 65.72%) -1.00834 ( 34.28%) -1.22660 16 63.01 -1.30008 ( 71.61%) -0.98801 ( 28.39%) -1.21149 17 78.58 -1.17051 ( 85.92%) -0.92260 ( 14.08%) -1.13560 18 85.42 -1.12171 ( 89.50%) -0.89788 ( 10.50%) -1.09820 19 95.40 -1.05732 ( 92.98%) -0.86517 ( 7.02%) -1.04384 20 98.71 -1.03747 ( 93.82%) -0.85506 ( 6.18%) -1.02620 21 104.57 -1.00394 ( 95.03%) -0.83796 ( 4.97%) -0.99569 22 116.64 -0.94077 ( 96.73%) -0.80562 ( 3.27%) -0.93635 23 121.00 -0.91957 ( 97.17%) -0.79473 ( 2.83%) -0.91604 24 122.82 -0.91098 ( 97.33%) -0.79031 ( 2.67%) -0.90775 25 139.17 -0.83936 ( 98.36%) -0.75329 ( 1.64%) -0.83795 26 149.45 -0.79880 ( 98.76%) -0.73218 ( 1.24%) -0.79798 27 156.17 -0.77389 ( 98.96%) -0.71915 ( 1.04%) -0.77332 28 162.73 -0.75069 ( 99.12%) -0.70696 ( 0.88%) -0.75030 29 175.63 -0.70793 ( 99.35%) -0.68437 ( 0.65%) -0.70778 30 183.16 -0.68453 ( 99.45%) -0.67192 ( 0.55%) -0.68446 31 189.76 -0.66491 ( 99.52%) -0.66143 ( 0.48%) -0.66489 32 196.12 -0.64675 ( 99.58%) -0.65168 ( 0.42%) -0.64677 33 203.12 -0.62751 ( 99.63%) -0.64129 ( 0.37%) -0.62756 34 207.88 -0.61485 ( 99.67%) -0.63443 ( 0.33%) -0.61492 35 216.23 -0.59344 ( 99.71%) -0.62275 ( 0.29%) -0.59352 36 218.36 -0.58814 ( 99.73%) -0.61985 ( 0.27%) -0.58823 37 225.12 -0.57170 ( 99.76%) -0.61081 ( 0.24%) -0.57180 38 247.22 -0.52185 ( 99.83%) -0.58308 ( 0.17%) -0.52195 39 254.64 -0.50633 ( 99.85%) -0.57432 ( 0.15%) -0.50643 40 262.70 -0.49009 ( 99.87%) -0.56509 ( 0.13%) -0.49019 41 266.34 -0.48296 ( 99.88%) -0.56102 ( 0.12%) -0.48306 42 273.53 -0.46922 ( 99.89%) -0.55311 ( 0.11%) -0.46931 43 280.38 -0.45657 ( 99.90%) -0.54579 ( 0.10%) -0.45666 44 281.07 -0.45531 ( 99.90%) -0.54506 ( 0.10%) -0.45540 45 288.34 -0.44235 ( 99.91%) -0.53749 ( 0.09%) -0.44244 46 293.37 -0.43364 ( 99.92%) -0.53237 ( 0.08%) -0.43372 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.735E+25 28817.674 166.825 184.808 ROT 0.111E+09 888.752 2.981 39.801 INT 0.819E+33 29706.427 169.806 224.610 TR 0.201E+29 1481.254 4.968 45.724 TOT 31187.6805 174.7740 270.3332 1131.0742 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.497007E-01 0.829468E+00 0.128444E+00 0.701024E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -132.376641671732 Eh :: ::.................................................:: :: total energy -133.077665220414 Eh :: :: zero point energy 0.779766852802 Eh :: :: G(RRHO) w/o ZPVE -0.078743304120 Eh :: :: G(RRHO) contrib. 0.701023548682 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -133.077665220414 Eh | | TOTAL ENTHALPY -132.248197635199 Eh | | TOTAL FREE ENERGY -132.376641671732 Eh | | GRADIENT NORM 0.000225721505 Eh/α | | HOMO-LUMO GAP 0.425070753705 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:36.926 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 37.881 sec * cpu-time: 0 d, 0 h, 4 min, 58.012 sec * ratio c/w: 7.867 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.182 sec * cpu-time: 0 d, 0 h, 0 min, 1.427 sec * ratio c/w: 7.835 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.213 sec * cpu-time: 0 d, 0 h, 0 min, 57.487 sec * ratio c/w: 7.970 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 30.285 sec * cpu-time: 0 d, 0 h, 3 min, 57.770 sec * ratio c/w: 7.851 speedup