----------------------------------------------------------- | ===================== | | 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 09:48:34.895 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 256 : : # atomic orbitals 252 : : # shells 144 : : # electrons 249 : : 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 -136.7243498 -0.136724E+03 0.562E-05 1.31 0.0 T 2 -136.7243498 -0.163141E-10 0.701E-05 1.31 147.2 T 3 -136.7243498 -0.140972E-10 0.471E-05 1.31 219.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0567541 -28.7557 ... ... ... ... 119 2.0000 -0.3917044 -10.6588 120 2.0000 -0.3899430 -10.6109 121 2.0000 -0.3462008 -9.4206 122 2.0000 -0.3442121 -9.3665 123 2.0000 -0.3263736 -8.8811 124 1.7495 -0.2930012 -7.9730 125 1.2505 -0.2909193 -7.9163 (HOMO) 126 -0.2426265 -6.6022 (LUMO) 127 -0.2417255 -6.5777 128 -0.2388532 -6.4995 129 -0.2300050 -6.2588 130 -0.2298808 -6.2554 ... ... ... 252 1.4468784 39.3716 ------------------------------------------------------------- HL-Gap 0.0482928 Eh 1.3141 eV Fermi-level -0.2794222 Eh -7.6035 eV SCC (total) 0 d, 0 h, 0 min, 0.160 sec SCC setup ... 0 min, 0.010 sec ( 6.130%) Dispersion ... 0 min, 0.002 sec ( 1.385%) classical contributions ... 0 min, 0.001 sec ( 0.525%) integral evaluation ... 0 min, 0.027 sec ( 16.764%) iterations ... 0 min, 0.068 sec ( 42.580%) molecular gradient ... 0 min, 0.051 sec ( 31.851%) printout ... 0 min, 0.001 sec ( 0.746%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.005949995018 Eh :: :: total w/o Gsasa/hb -134.960810095857 Eh :: :: gradient norm 0.079062612913 Eh/a0 :: :: HOMO-LUMO gap 1.314114982034 eV :: ::.................................................:: :: SCC energy -136.724349783649 Eh :: :: -> isotropic ES 0.088416874148 Eh :: :: -> anisotropic ES 0.018235647638 Eh :: :: -> anisotropic XC 0.089154219890 Eh :: :: -> dispersion -0.131670910195 Eh :: :: -> Gsolv -0.055249306735 Eh :: :: -> Gelec -0.010109407574 Eh :: :: -> Gsasa -0.049663779032 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.713174469984 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000003 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 282 : : ANC micro-cycles 20 : : degrees of freedom 276 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9560892345551596E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010025 0.010086 0.010098 0.010169 0.010231 0.010362 0.010420 0.010593 0.010684 0.010795 0.010867 Highest eigenvalues 1.886705 1.887831 1.949133 1.949635 1.949980 2.274120 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -136.7243498 -0.136724E+03 0.584E-05 1.31 0.0 T 2 -136.7243498 0.910347E-10 0.178E-04 1.31 58.0 T 3 -136.7243498 -0.108884E-09 0.349E-05 1.31 295.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.058 sec * total energy : -135.0059500 Eh change -0.2910383E-10 Eh gradient norm : 0.0790626 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3907677 α lambda -0.2006033E-01 maximum displ.: 0.1272187 α in ANC's #72, #68, #69, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -136.8161325 -0.136816E+03 0.403E-01 1.40 0.0 T 2 -136.8101050 0.602740E-02 0.101E+00 1.50 1.0 T 3 -136.8180059 -0.790089E-02 0.257E-01 1.46 1.0 T 4 -136.8184852 -0.479242E-03 0.732E-02 1.43 1.0 T 5 -136.8185228 -0.376665E-04 0.269E-02 1.45 1.0 T 6 -136.8185237 -0.835857E-06 0.452E-02 1.45 1.0 T 7 -136.8185336 -0.989392E-05 0.891E-03 1.45 1.2 T 8 -136.8185339 -0.364612E-06 0.673E-03 1.45 1.5 T 9 -136.8185345 -0.553695E-06 0.464E-03 1.44 2.2 T 10 -136.8185351 -0.621159E-06 0.286E-03 1.44 3.6 T 11 -136.8185351 0.524802E-07 0.353E-03 1.44 2.9 T 12 -136.8185355 -0.408466E-06 0.114E-03 1.44 9.1 T 13 -136.8185355 -0.527394E-07 0.596E-04 1.44 17.3 T 14 -136.8185355 -0.592078E-08 0.311E-04 1.44 33.2 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.051 sec * total energy : -135.0203633 Eh change -0.1441335E-01 Eh gradient norm : 0.0353195 Eh/α predicted -0.1156280E-01 ( -19.78%) displ. norm : 0.3668828 α lambda -0.7085006E-02 maximum displ.: 0.1175121 α in ANC's #72, #68, #69, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -136.8661168 -0.136866E+03 0.374E-01 1.50 0.0 T 2 -136.8610141 0.510279E-02 0.863E-01 1.59 1.0 T 3 -136.8681531 -0.713909E-02 0.272E-01 1.55 1.0 T 4 -136.8686754 -0.522283E-03 0.596E-02 1.53 1.0 T 5 -136.8686843 -0.884354E-05 0.225E-02 1.53 1.0 T 6 -136.8686915 -0.726992E-05 0.165E-02 1.53 1.0 T 7 -136.8686984 -0.688633E-05 0.647E-03 1.53 1.6 T 8 -136.8686983 0.141097E-06 0.106E-02 1.53 1.0 T 9 -136.8686989 -0.612187E-06 0.385E-03 1.53 2.7 T 10 -136.8686990 -0.144063E-06 0.325E-03 1.53 3.2 T 11 -136.8686993 -0.286177E-06 0.199E-03 1.53 5.2 T 12 -136.8686995 -0.145792E-06 0.107E-03 1.53 9.6 T 13 -136.8686995 -0.403603E-07 0.441E-04 1.53 23.4 T 14 -136.8686995 -0.398154E-08 0.262E-04 1.53 39.3 T SCC iter. ... 0 min, 0.314 sec gradient ... 0 min, 0.055 sec * total energy : -135.0235131 Eh change -0.3149795E-02 Eh gradient norm : 0.0185731 Eh/α predicted -0.4020133E-02 ( 27.63%) displ. norm : 0.2828885 α lambda -0.1966460E-02 maximum displ.: 0.1047623 α in ANC's #10, #33, #35, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -136.8668966 -0.136867E+03 0.237E-01 1.51 0.0 T 2 -136.8660110 0.885620E-03 0.558E-01 1.53 1.0 T 3 -136.8671317 -0.112072E-02 0.140E-01 1.52 1.0 T 4 -136.8671270 0.476901E-05 0.125E-01 1.52 1.0 T 5 -136.8671835 -0.565628E-04 0.789E-02 1.52 1.0 T 6 -136.8672132 -0.297073E-04 0.128E-02 1.52 1.0 T 7 -136.8672145 -0.130214E-05 0.557E-03 1.52 1.9 T 8 -136.8672145 -0.306531E-08 0.478E-03 1.52 2.2 T 9 -136.8672148 -0.231530E-06 0.183E-03 1.52 5.6 T 10 -136.8672148 -0.325713E-07 0.118E-03 1.52 8.8 T 11 -136.8672148 -0.514831E-08 0.106E-03 1.52 9.7 T 12 -136.8672148 -0.341714E-07 0.582E-04 1.52 17.7 T 13 -136.8672149 -0.125098E-07 0.483E-04 1.52 21.4 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.059 sec * total energy : -135.0226488 Eh change 0.8643003E-03 Eh gradient norm : 0.0294375 Eh/α predicted -0.1061994E-02 (-222.87%) displ. norm : 0.2032330 α lambda -0.3566161E-02 maximum displ.: 0.0809637 α in ANC's #10, #33, #12, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -136.8630620 -0.136863E+03 0.231E-01 1.51 0.0 T 2 -136.8613607 0.170129E-02 0.528E-01 1.47 1.0 T 3 -136.8635904 -0.222969E-02 0.171E-01 1.51 1.0 T 4 -136.8637419 -0.151484E-03 0.905E-02 1.52 1.0 T 5 -136.8638028 -0.608966E-04 0.259E-02 1.52 1.0 T 6 -136.8638134 -0.106285E-04 0.206E-02 1.51 1.0 T 7 -136.8638153 -0.189689E-05 0.589E-03 1.51 1.8 T 8 -136.8638157 -0.406009E-06 0.298E-03 1.51 3.5 T 9 -136.8638158 -0.732619E-07 0.134E-03 1.51 7.7 T 10 -136.8638158 0.837667E-08 0.897E-04 1.51 11.5 T 11 -136.8638158 -0.265798E-07 0.514E-04 1.51 20.1 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.055 sec * total energy : -135.0243380 Eh change -0.1689210E-02 Eh gradient norm : 0.0116947 Eh/α predicted -0.1856729E-02 ( 9.92%) displ. norm : 0.1193425 α lambda -0.3305602E-03 maximum displ.: 0.0600446 α in ANC's #12, #21, #14, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -136.8665805 -0.136867E+03 0.590E-02 1.52 0.0 T 2 -136.8664053 0.175175E-03 0.962E-02 1.53 1.0 T 3 -136.8666859 -0.280630E-03 0.385E-02 1.52 1.0 T 4 -136.8666829 0.305352E-05 0.334E-02 1.51 1.0 T 5 -136.8666921 -0.925494E-05 0.104E-02 1.51 1.0 T 6 -136.8666935 -0.134936E-05 0.104E-02 1.51 1.0 T 7 -136.8666940 -0.527156E-06 0.222E-03 1.51 4.7 T 8 -136.8666940 -0.243245E-07 0.144E-03 1.51 7.2 T 9 -136.8666941 -0.421591E-07 0.736E-04 1.51 14.0 T 10 -136.8666941 -0.117741E-07 0.681E-04 1.51 15.1 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.056 sec * total energy : -135.0245514 Eh change -0.2133521E-03 Eh gradient norm : 0.0030524 Eh/α predicted -0.1676365E-03 ( -21.43%) displ. norm : 0.2252195 α lambda -0.2600944E-03 maximum displ.: 0.1222559 α in ANC's #12, #21, #15, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -136.8666486 -0.136867E+03 0.519E-02 1.52 0.0 T 2 -136.8665999 0.487928E-04 0.714E-02 1.53 1.0 T 3 -136.8666696 -0.697771E-04 0.489E-02 1.52 1.0 T 4 -136.8666505 0.191766E-04 0.348E-02 1.51 1.0 T 5 -136.8666759 -0.254867E-04 0.110E-02 1.52 1.0 T 6 -136.8666764 -0.502435E-06 0.687E-03 1.52 1.5 T 7 -136.8666767 -0.287195E-06 0.142E-03 1.52 7.3 T 8 -136.8666767 0.212598E-07 0.143E-03 1.52 7.2 T 9 -136.8666768 -0.529631E-07 0.100E-03 1.52 10.3 T 10 -136.8666768 -0.275942E-07 0.632E-04 1.52 16.3 T SCC iter. ... 0 min, 0.312 sec gradient ... 0 min, 0.046 sec * total energy : -135.0247503 Eh change -0.1989275E-03 Eh gradient norm : 0.0054701 Eh/α predicted -0.1366442E-03 ( -31.31%) displ. norm : 0.3387480 α lambda -0.2857621E-03 maximum displ.: 0.1901391 α in ANC's #12, #15, #21, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -136.8653478 -0.136865E+03 0.801E-02 1.52 0.0 T 2 -136.8652536 0.941951E-04 0.167E-01 1.51 1.0 T 3 -136.8653545 -0.100886E-03 0.494E-02 1.51 1.0 T 4 -136.8653513 0.321594E-05 0.454E-02 1.51 1.0 T 5 -136.8653567 -0.537747E-05 0.291E-02 1.51 1.0 T 6 -136.8653606 -0.388922E-05 0.435E-03 1.51 2.4 T 7 -136.8653607 -0.174983E-06 0.141E-03 1.51 7.3 T 8 -136.8653607 -0.990576E-08 0.989E-04 1.51 10.4 T 9 -136.8653608 -0.149511E-07 0.754E-04 1.51 13.7 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.061 sec * total energy : -135.0249509 Eh change -0.2005929E-03 Eh gradient norm : 0.0049323 Eh/α predicted -0.1592771E-03 ( -20.60%) displ. norm : 0.2647599 α lambda -0.1630035E-03 maximum displ.: 0.1600625 α in ANC's #12, #11, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -136.8650389 -0.136865E+03 0.534E-02 1.51 0.0 T 2 -136.8650170 0.218969E-04 0.739E-02 1.51 1.0 T 3 -136.8650422 -0.252173E-04 0.483E-02 1.51 1.0 T 4 -136.8650209 0.212517E-04 0.320E-02 1.51 1.0 T 5 -136.8650478 -0.269028E-04 0.481E-03 1.51 2.1 T 6 -136.8650481 -0.260055E-06 0.629E-03 1.51 1.6 T 7 -136.8650483 -0.192508E-06 0.166E-03 1.51 6.2 T 8 -136.8650483 -0.138419E-07 0.721E-04 1.51 14.3 T 9 -136.8650483 -0.523750E-08 0.378E-04 1.51 27.3 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.047 sec * total energy : -135.0250744 Eh change -0.1234976E-03 Eh gradient norm : 0.0037736 Eh/α predicted -0.8721763E-04 ( -29.38%) displ. norm : 0.2369727 α lambda -0.1381240E-03 maximum displ.: 0.1465220 α in ANC's #12, #11, #6, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -136.8658885 -0.136866E+03 0.509E-02 1.51 0.0 T 2 -136.8658406 0.478074E-04 0.103E-01 1.50 1.0 T 3 -136.8658977 -0.570348E-04 0.326E-02 1.50 1.0 T 4 -136.8658781 0.195441E-04 0.307E-02 1.51 1.0 T 5 -136.8659007 -0.225173E-04 0.115E-02 1.51 1.0 T 6 -136.8659016 -0.953019E-06 0.468E-03 1.51 2.2 T 7 -136.8659018 -0.187364E-06 0.146E-03 1.51 7.1 T 8 -136.8659018 -0.144046E-07 0.725E-04 1.51 14.2 T 9 -136.8659018 -0.769938E-08 0.473E-04 1.51 21.8 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.051 sec * total energy : -135.0251821 Eh change -0.1076971E-03 Eh gradient norm : 0.0020162 Eh/α predicted -0.7294051E-04 ( -32.27%) displ. norm : 0.2423056 α lambda -0.1201356E-03 maximum displ.: 0.1495460 α in ANC's #12, #6, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -136.8667671 -0.136867E+03 0.425E-02 1.51 0.0 T 2 -136.8667573 0.971539E-05 0.554E-02 1.50 1.0 T 3 -136.8667671 -0.973986E-05 0.386E-02 1.50 1.0 T 4 -136.8667585 0.860511E-05 0.271E-02 1.51 1.0 T 5 -136.8667707 -0.122335E-04 0.317E-03 1.50 3.3 T 6 -136.8667709 -0.135829E-06 0.423E-03 1.50 2.4 T 7 -136.8667709 -0.917507E-07 0.107E-03 1.51 9.6 T 8 -136.8667710 -0.638215E-08 0.921E-04 1.51 11.2 T 9 -136.8667710 -0.183513E-07 0.525E-04 1.51 19.6 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.058 sec * total energy : -135.0252747 Eh change -0.9260240E-04 Eh gradient norm : 0.0025012 Eh/α predicted -0.6359538E-04 ( -31.32%) displ. norm : 0.2301961 α lambda -0.9235291E-04 maximum displ.: 0.1399763 α in ANC's #12, #6, #2, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -136.8672013 -0.136867E+03 0.366E-02 1.51 0.0 T 2 -136.8671997 0.159890E-05 0.351E-02 1.51 1.0 T 3 -136.8671982 0.146114E-05 0.387E-02 1.50 1.0 T 4 -136.8671988 -0.613425E-06 0.253E-02 1.51 1.0 T 5 -136.8672023 -0.341877E-05 0.256E-03 1.51 4.0 T 6 -136.8672023 -0.229817E-07 0.304E-03 1.51 3.4 T 7 -136.8672023 -0.406812E-07 0.730E-04 1.51 14.1 T 8 -136.8672023 -0.849974E-08 0.506E-04 1.51 20.4 T SCC iter. ... 0 min, 0.241 sec gradient ... 0 min, 0.060 sec * total energy : -135.0253461 Eh change -0.7139195E-04 Eh gradient norm : 0.0026432 Eh/α predicted -0.4862435E-04 ( -31.89%) displ. norm : 0.2113511 α lambda -0.7029412E-04 maximum displ.: 0.1258039 α in ANC's #12, #6, #2, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -136.8673282 -0.136867E+03 0.306E-02 1.51 0.0 T 2 -136.8673265 0.164185E-05 0.215E-02 1.51 1.0 T 3 -136.8673184 0.816549E-05 0.326E-02 1.51 1.0 T 4 -136.8673239 -0.551847E-05 0.265E-02 1.51 1.0 T 5 -136.8673298 -0.588337E-05 0.272E-03 1.51 3.8 T 6 -136.8673298 -0.753798E-07 0.198E-03 1.51 5.2 T 7 -136.8673298 -0.138962E-07 0.111E-03 1.51 9.3 T 8 -136.8673299 -0.106239E-07 0.669E-04 1.51 15.4 T 9 -136.8673299 -0.888934E-08 0.316E-04 1.51 32.7 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.056 sec * total energy : -135.0253994 Eh change -0.5325010E-04 Eh gradient norm : 0.0019359 Eh/α predicted -0.3671930E-04 ( -31.04%) displ. norm : 0.2639188 α lambda -0.4754871E-04 maximum displ.: 0.1531909 α in ANC's #12, #6, #2, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -136.8671957 -0.136867E+03 0.356E-02 1.51 0.0 T 2 -136.8671897 0.597996E-05 0.340E-02 1.51 1.0 T 3 -136.8671888 0.970552E-06 0.462E-02 1.51 1.0 T 4 -136.8671840 0.473230E-05 0.213E-02 1.51 1.0 T 5 -136.8671991 -0.151025E-04 0.793E-03 1.51 1.3 T 6 -136.8671994 -0.280683E-06 0.445E-03 1.51 2.3 T 7 -136.8671995 -0.839220E-07 0.116E-03 1.51 8.9 T 8 -136.8671995 -0.279710E-07 0.671E-04 1.51 15.4 T 9 -136.8671995 -0.652952E-08 0.375E-04 1.51 27.5 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.055 sec * total energy : -135.0254442 Eh change -0.4486711E-04 Eh gradient norm : 0.0013950 Eh/α predicted -0.2451467E-04 ( -45.36%) displ. norm : 0.1175706 α lambda -0.2116244E-04 maximum displ.: 0.0628897 α in ANC's #2, #6, #12, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -136.8673473 -0.136867E+03 0.144E-02 1.51 0.0 T 2 -136.8673471 0.186464E-06 0.159E-02 1.51 1.0 T 3 -136.8673472 -0.916519E-07 0.138E-02 1.51 1.0 T 4 -136.8673470 0.206319E-06 0.131E-02 1.51 1.0 T 5 -136.8673478 -0.755237E-06 0.217E-03 1.51 4.8 T 6 -136.8673478 -0.208460E-07 0.214E-03 1.51 4.8 T 7 -136.8673478 -0.239090E-07 0.546E-04 1.51 18.9 T 8 -136.8673478 -0.295563E-08 0.501E-04 1.51 20.6 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.050 sec * total energy : -135.0254705 Eh change -0.2625200E-04 Eh gradient norm : 0.0011339 Eh/α predicted -0.1064723E-04 ( -59.44%) displ. norm : 0.1960883 α lambda -0.3682629E-04 maximum displ.: 0.1061225 α in ANC's #2, #6, #12, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -136.8673894 -0.136867E+03 0.267E-02 1.52 0.0 T 2 -136.8673792 0.101935E-04 0.523E-02 1.51 1.0 T 3 -136.8673902 -0.110080E-04 0.169E-02 1.52 1.0 T 4 -136.8673879 0.228719E-05 0.202E-02 1.52 1.0 T 5 -136.8673908 -0.290384E-05 0.494E-03 1.52 2.1 T 6 -136.8673912 -0.314446E-06 0.208E-03 1.52 5.0 T 7 -136.8673912 -0.343526E-07 0.810E-04 1.52 12.7 T 8 -136.8673912 -0.985949E-09 0.744E-04 1.52 13.9 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.051 sec * total energy : -135.0255087 Eh change -0.3819153E-04 Eh gradient norm : 0.0014661 Eh/α predicted -0.1873126E-04 ( -50.95%) displ. norm : 0.1979434 α lambda -0.2799469E-04 maximum displ.: 0.1116832 α in ANC's #2, #6, #15, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -136.8673630 -0.136867E+03 0.304E-02 1.52 0.0 T 2 -136.8673505 0.125714E-04 0.586E-02 1.52 1.0 T 3 -136.8673637 -0.132764E-04 0.228E-02 1.52 1.0 T 4 -136.8673643 -0.551341E-06 0.181E-02 1.52 1.0 T 5 -136.8673648 -0.461521E-06 0.102E-02 1.52 1.0 T 6 -136.8673652 -0.455516E-06 0.181E-03 1.52 5.7 T 7 -136.8673652 -0.284667E-07 0.797E-04 1.52 12.9 T 8 -136.8673652 -0.362968E-08 0.537E-04 1.52 19.2 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.060 sec * total energy : -135.0255328 Eh change -0.2413674E-04 Eh gradient norm : 0.0018214 Eh/α predicted -0.1424490E-04 ( -40.98%) displ. norm : 0.1210182 α lambda -0.1598954E-04 maximum displ.: 0.0733298 α in ANC's #2, #6, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -136.8676243 -0.136868E+03 0.186E-02 1.52 0.0 T 2 -136.8676187 0.566336E-05 0.408E-02 1.52 1.0 T 3 -136.8676249 -0.620181E-05 0.101E-02 1.52 1.0 T 4 -136.8676241 0.784847E-06 0.129E-02 1.52 1.0 T 5 -136.8676249 -0.827852E-06 0.456E-03 1.52 2.3 T 6 -136.8676251 -0.169270E-06 0.101E-03 1.52 10.2 T 7 -136.8676251 -0.103345E-07 0.268E-04 1.52 38.5 T 8 -136.8676251 0.452559E-09 0.248E-04 1.52 41.6 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.053 sec * total energy : -135.0255510 Eh change -0.1814211E-04 Eh gradient norm : 0.0009612 Eh/α predicted -0.8048688E-05 ( -55.64%) displ. norm : 0.1161193 α lambda -0.1519817E-04 maximum displ.: 0.0730352 α in ANC's #2, #6, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -136.8677954 -0.136868E+03 0.183E-02 1.51 0.0 T 2 -136.8677892 0.620125E-05 0.382E-02 1.51 1.0 T 3 -136.8677961 -0.687272E-05 0.118E-02 1.51 1.0 T 4 -136.8677935 0.253421E-05 0.110E-02 1.51 1.0 T 5 -136.8677966 -0.301746E-05 0.130E-03 1.51 7.9 T 6 -136.8677966 -0.531985E-07 0.802E-04 1.51 12.9 T 7 -136.8677966 -0.728386E-08 0.455E-04 1.51 22.7 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.057 sec * total energy : -135.0255681 Eh change -0.1715717E-04 Eh gradient norm : 0.0006040 Eh/α predicted -0.7646770E-05 ( -55.43%) displ. norm : 0.1189656 α lambda -0.1259833E-04 maximum displ.: 0.0750304 α in ANC's #2, #6, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -136.8679226 -0.136868E+03 0.184E-02 1.51 0.0 T 2 -136.8679180 0.461987E-05 0.343E-02 1.51 1.0 T 3 -136.8679230 -0.498306E-05 0.130E-02 1.51 1.0 T 4 -136.8679213 0.170296E-05 0.124E-02 1.51 1.0 T 5 -136.8679235 -0.224424E-05 0.240E-03 1.51 4.3 T 6 -136.8679236 -0.460916E-07 0.157E-03 1.51 6.6 T 7 -136.8679236 -0.112045E-07 0.569E-04 1.51 18.1 T 8 -136.8679236 -0.219708E-08 0.473E-04 1.51 21.8 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.068 sec * total energy : -135.0255819 Eh change -0.1383142E-04 Eh gradient norm : 0.0009630 Eh/α predicted -0.6339283E-05 ( -54.17%) displ. norm : 0.1134939 α lambda -0.1055358E-04 maximum displ.: 0.0722322 α in ANC's #2, #6, #4, ... * RMSD in coord.: 0.2845117 α energy gain -0.1963194E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9465768370734821E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010025 0.010097 0.010118 0.010215 0.010301 0.010420 0.010448 0.010667 0.010924 0.011001 0.011054 Highest eigenvalues 1.966886 1.972606 2.026001 2.028364 2.031077 2.413346 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -136.8678317 -0.136868E+03 0.228E-02 1.51 0.0 T 2 -136.8678109 0.208703E-04 0.668E-02 1.51 1.0 T 3 -136.8678334 -0.225113E-04 0.919E-03 1.51 1.1 T 4 -136.8678316 0.177151E-05 0.140E-02 1.51 1.0 T 5 -136.8678333 -0.172428E-05 0.393E-03 1.51 2.6 T 6 -136.8678336 -0.251632E-06 0.998E-04 1.51 10.3 T 7 -136.8678336 -0.134826E-07 0.385E-04 1.51 26.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.053 sec * total energy : -135.0255942 Eh change -0.1226305E-04 Eh gradient norm : 0.0009971 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0276525 α lambda -0.9317102E-06 maximum displ.: 0.0150716 α in ANC's #2, #10, #11, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -136.8678214 -0.136868E+03 0.768E-03 1.51 0.0 T 2 -136.8678210 0.393090E-06 0.125E-02 1.51 1.0 T 3 -136.8678216 -0.592778E-06 0.598E-03 1.51 1.7 T 4 -136.8678214 0.167010E-06 0.471E-03 1.51 2.2 T 5 -136.8678217 -0.259601E-06 0.179E-03 1.51 5.8 T 6 -136.8678217 -0.151468E-07 0.101E-03 1.51 10.2 T 7 -136.8678217 -0.576091E-08 0.323E-04 1.51 32.0 T 8 -136.8678217 -0.835513E-09 0.205E-04 1.51 50.4 T SCC iter. ... 0 min, 0.210 sec gradient ... 0 min, 0.060 sec * total energy : -135.0255998 Eh change -0.5579467E-05 Eh gradient norm : 0.0007459 Eh/α predicted -0.2879824E-05 ( -48.39%) displ. norm : 0.1139898 α lambda -0.1953506E-04 maximum displ.: 0.0592044 α in ANC's #2, #10, #11, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -136.8676260 -0.136868E+03 0.256E-02 1.52 0.0 T 2 -136.8676189 0.710028E-05 0.439E-02 1.51 1.0 T 3 -136.8676278 -0.887413E-05 0.204E-02 1.52 1.0 T 4 -136.8676250 0.282688E-05 0.129E-02 1.52 1.0 T 5 -136.8676289 -0.389970E-05 0.784E-03 1.51 1.3 T 6 -136.8676293 -0.413037E-06 0.338E-03 1.51 3.0 T 7 -136.8676294 -0.102481E-06 0.130E-03 1.51 7.9 T 8 -136.8676294 -0.126231E-07 0.795E-04 1.51 13.0 T 9 -136.8676294 -0.145068E-07 0.435E-04 1.51 23.7 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.055 sec * total energy : -135.0255891 Eh change 0.1064796E-04 Eh gradient norm : 0.0029808 Eh/α predicted -0.9829423E-05 (-192.31%) displ. norm : 0.0166180 α lambda -0.3011231E-04 maximum displ.: 0.0074365 α in ANC's #45, #44, #13, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -136.8676364 -0.136868E+03 0.133E-02 1.51 0.0 T 2 -136.8676346 0.178107E-05 0.240E-02 1.51 1.0 T 3 -136.8676367 -0.205454E-05 0.102E-02 1.51 1.0 T 4 -136.8676367 -0.681184E-07 0.921E-03 1.51 1.1 T 5 -136.8676372 -0.452475E-06 0.247E-03 1.51 4.2 T 6 -136.8676372 -0.218898E-07 0.101E-03 1.51 10.2 T 7 -136.8676372 -0.587826E-08 0.426E-04 1.51 24.2 T 8 -136.8676372 -0.104643E-08 0.266E-04 1.51 38.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.056 sec * total energy : -135.0256096 Eh change -0.2044907E-04 Eh gradient norm : 0.0014397 Eh/α predicted -0.1506063E-04 ( -26.35%) displ. norm : 0.0305056 α lambda -0.1037659E-04 maximum displ.: 0.0160924 α in ANC's #2, #45, #44, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -136.8675569 -0.136868E+03 0.103E-02 1.51 0.0 T 2 -136.8675554 0.157182E-05 0.160E-02 1.51 1.0 T 3 -136.8675577 -0.228705E-05 0.937E-03 1.51 1.1 T 4 -136.8675571 0.598597E-06 0.614E-03 1.51 1.7 T 5 -136.8675580 -0.931548E-06 0.221E-03 1.51 4.7 T 6 -136.8675580 -0.338190E-07 0.133E-03 1.51 7.8 T 7 -136.8675580 -0.862576E-08 0.624E-04 1.51 16.5 T 8 -136.8675580 -0.253988E-08 0.233E-04 1.51 44.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.058 sec * total energy : -135.0256165 Eh change -0.6880789E-05 Eh gradient norm : 0.0007992 Eh/α predicted -0.5192604E-05 ( -24.53%) displ. norm : 0.0333469 α lambda -0.3394303E-05 maximum displ.: 0.0224273 α in ANC's #2, #10, #11, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -136.8676298 -0.136868E+03 0.632E-03 1.51 0.0 T 2 -136.8676290 0.768183E-06 0.144E-02 1.51 1.0 T 3 -136.8676299 -0.862903E-06 0.325E-03 1.51 3.2 T 4 -136.8676295 0.317800E-06 0.329E-03 1.51 3.1 T 5 -136.8676299 -0.333608E-06 0.137E-03 1.51 7.5 T 6 -136.8676299 -0.104334E-07 0.270E-04 1.51 38.3 T 7 -136.8676299 -0.230955E-09 0.226E-04 1.51 45.6 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.061 sec * total energy : -135.0256211 Eh change -0.4627153E-05 Eh gradient norm : 0.0005111 Eh/α predicted -0.1698629E-05 ( -63.29%) displ. norm : 0.0874977 α lambda -0.7787896E-05 maximum displ.: 0.0557563 α in ANC's #2, #10, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 26 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0196711 Eh -12.3438 kcal/mol total RMSD : 0.2882574 a0 0.1525 Å total power (kW/mol): -1.9864021 (step) -7.7463 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.667 sec optimizer setup ... 0 min, 0.001 sec ( 0.014%) model hessian ... 0 min, 0.269 sec ( 4.027%) ANC generation ... 0 min, 0.023 sec ( 0.340%) coordinate transformation ... 0 min, 0.002 sec ( 0.031%) single point calculation ... 0 min, 6.327 sec ( 94.890%) optimization log ... 0 min, 0.031 sec ( 0.469%) hessian update ... 0 min, 0.003 sec ( 0.040%) rational function ... 0 min, 0.007 sec ( 0.104%) ================ final structure: ================ 94 xtb: 6.5.1 (b24c23e) N -3.60968335989008 -3.58165325439572 2.19022830401634 C -3.16364041570076 -4.45417697187878 1.12246288093490 C -2.65967671407237 -5.77014783131128 1.72001284324235 N -3.51730446888132 -6.16936307022715 2.83320255895255 C -4.76476860080893 -6.76536125278803 2.35991456080268 C -5.85520714831084 -6.57646787925139 3.41782933479763 N -5.75316069480007 -5.23330169898611 3.95481661619108 Mo -3.99626389270427 -4.39399687684188 3.91688206827019 N -2.43487397393464 -4.96017089398736 4.94508055738776 C -1.85367838128006 -6.25094462987782 4.63632414897183 C -2.82302769491792 -7.05360987506438 3.76413146892258 H -1.65211346993478 -6.83991695985893 5.54185058069132 H -0.88797631301832 -6.12985092712626 4.11102651581664 H -3.57421509638594 -7.50223726210143 4.41989143261334 H -2.29359088672178 -7.86186522263227 3.23489800680892 H -6.82804019931943 -6.75563507477241 2.94257593029676 H -5.74450406081420 -7.33102663026820 4.21645712209333 H -5.07335174598498 -6.22598746432651 1.45914572619316 H -4.63163382437130 -7.82890092923115 2.10739082156703 H -2.34199232627429 -4.00721013384552 0.54816630123632 H -3.98592366720291 -4.65102114156357 0.40994611263275 H -1.65554281482369 -5.59809928208452 2.11525567476108 H -2.60532571075654 -6.55727092678135 0.95177826306351 C -3.92608805764377 -1.81013622048937 0.43203771167564 C -3.61031562768559 -2.16815593811362 1.88930676434228 C -2.28817591958939 -1.47790644619583 2.35741485196809 C -1.05671105473008 -2.10541051022379 1.79220083042706 C -0.46192418760025 -3.17794954807524 2.45227280086977 C 0.65346724414476 -3.80216781340355 1.92726200771118 C 1.21027937007343 -3.36698226547526 0.72836645465466 C 2.42805755021921 -4.02599404728695 0.17345389305953 Cl 3.91750264016562 -3.26236230934235 0.87339464368578 C 0.63262595965494 -2.28117729577522 0.07916313738128 C -0.48540500868537 -1.65973567116122 0.60406298964125 C -7.92411294523486 -5.48866588078807 5.17494711455376 C -7.01125675205125 -4.61527008991199 4.30322561662579 C -7.75846835736161 -4.13545675200428 3.02640367601148 C -8.91001497494143 -3.23940495037190 3.35688868226730 C -10.22217093484522 -3.69249591894824 3.27947394700878 C -11.27964136457234 -2.86533234256314 3.60868810605075 C -11.05058876578458 -1.55875168352933 4.02475373854911 C -12.19036101887569 -0.67201133021357 4.39985253885247 Cl -12.61163838172871 -0.91925216335129 6.14470773622825 C -9.73840873869464 -1.10447424079623 4.11150836687761 C -8.68402893568451 -1.93269439327182 3.77851320441086 C -0.40104633816195 -4.56996343371764 6.38352369102046 C -1.87891952285725 -4.27675171126365 6.09470334471576 C -2.74292736501132 -4.52009912771615 7.37768193246326 C -3.06381192424622 -5.96326706480392 7.58193311727563 C -2.26427316068277 -6.79084698236868 8.36446710720250 C -2.54479849705391 -8.13945707903386 8.48364745125760 C -3.64311514577977 -8.69273519660793 7.83443515993670 C -3.92534887114138 -10.15451819280324 7.92377914744842 Cl -3.18841464733992 -11.00029023203203 6.50069133147440 C -4.45716560929159 -7.86326176243940 7.06903519396409 C -4.17240520120925 -6.51626896024421 6.94435633804808 H -4.83646760693020 -2.31240924723899 0.11143002401331 H -4.08513175218824 -0.73726695749854 0.35296832985540 H -3.11674029983506 -2.08785875062872 -0.23774169322047 H -4.40166340377106 -1.72283423117895 2.50939644054072 H -2.34109410498564 -0.42352719326349 2.08173095263008 H -2.26772333642408 -1.55623516291020 3.44858900528265 H -0.89592598665487 -3.51459194274221 3.38646736919257 H 1.11013185542954 -4.63144003714426 2.44997282704067 H 2.51029589604113 -3.89860500816152 -0.90455763684465 H 2.48584422226876 -5.07980978635600 0.44108750556515 H 1.06558394572942 -1.92046204862969 -0.84285611395642 H -0.91592869191274 -0.81341105937552 0.08858053058801 H -8.77311328014793 -4.89928384298470 5.51295092208438 H -8.30075133625459 -6.34986921798852 4.62775376605084 H -7.37878700189158 -5.83930858637924 6.04911295144991 H -6.76145109222395 -3.71722022315469 4.88338603903723 H -7.02265082204830 -3.59280844782643 2.42186042047927 H -8.11221059193199 -4.99985915506301 2.46097313039236 H -10.42016793066005 -4.70480519001540 2.95688703727129 H -12.29324938470767 -3.23438220274891 3.54375481245245 H -11.94058142621845 0.38305145000400 4.30228197919815 H -13.09624857978562 -0.90616604292526 3.84296942751494 H -9.54418152267952 -0.09335333510650 4.43938771757387 H -7.66981243936827 -1.56551861711846 3.84813483454009 H -0.04665564065634 -3.89080830062443 7.15548918425833 H 0.20138508028941 -4.40890814262501 5.49202527848902 H -0.25298440213737 -5.58991530352650 6.72808942364748 H -1.95975538772624 -3.19779640442961 5.88875583158942 H -3.67214627231820 -3.95853492738961 7.24680017055138 H -2.20566385383051 -4.11607654638063 8.23673180372798 H -1.41330132167744 -6.37504961337165 8.88452128269080 H -1.90816284384114 -8.77001861999958 9.08755973465355 H -4.99057192966049 -10.37544199479208 7.87800187027569 H -3.47659280562403 -10.61002317421202 8.80482837899017 H -5.32196058021298 -8.28443877084412 6.57488346304923 H -4.80789671674481 -5.86771673858621 6.34702329275974 N -4.40674353105155 -2.87693861062491 4.82808377262794 N -4.67680211852321 -1.91794227263311 5.39693247603556 Bond Distances (Angstroems) --------------------------- N1-C2=1.4493 N1-Mo8=1.9470 N1-C25=1.4452 C2-N1=1.4493 C2-C3=1.5306 C2-H20=1.0976 C2-H21=1.1057 C3-C2=1.5306 C3-N4=1.4609 C3-H22=1.0928 C3-H23=1.1012 N4-C3=1.4609 N4-C5=1.4613 N4-Mo8=2.1344 N4-C11=1.4596 C5-N4=1.4613 C5-C6=1.5310 C5-H18=1.0943 C5-H19=1.1012 C6-C5=1.5310 C6-N7=1.4501 C6-H16=1.0974 C6-H17=1.1043 N7-C6=1.4501 N7-Mo8=1.9474 N7-C36=1.4444 Mo8-N1=1.9470 Mo8-N4=2.1344 Mo8-N7=1.9474 Mo8-N9=1.9534 Mo8-N93=1.8167 N9-Mo8=1.9534 N9-C10=1.4489 N9-C47=1.4484 C10-N9=1.4489 C10-C11=1.5312 C10-H12=1.0989 C10-H13=1.1060 C11-N4=1.4596 C11-C10=1.5312 C11-H14=1.0934 C11-H15=1.1017 H12-C10=1.0989 H13-C10=1.1060 H14-C11=1.0934 H15-C11=1.1017 H16-C6=1.0974 H17-C6=1.1043 H18-C5=1.0943 H19-C5=1.1012 H20-C2=1.0976 H21-C2=1.1057 H22-C3=1.0928 H23-C3=1.1012 C24-C25=1.5335 C24-H57=1.0881 C24-H58=1.0875 C24-H59=1.0866 C25-N1=1.4452 C25-C24=1.5335 C25-C26=1.5632 C25-H60=1.0996 C26-C25=1.5632 C26-C27=1.4932 C26-H61=1.0911 C26-H62=1.0942 C27-C26=1.4932 C27-C28=1.3928 C27-C34=1.3916 C28-C27=1.3928 C28-C29=1.3818 C28-H63=1.0837 C29-C28=1.3818 C29-C30=1.3917 C29-H64=1.0814 C30-C29=1.3917 C30-C31=1.4917 C30-C33=1.3907 C31-C30=1.4917 C31-Cl32=1.8142 C31-H65=1.0886 C31-H66=1.0888 Cl32-C31=1.8142 C33-C30=1.3907 C33-C34=1.3826 C33-H67=1.0806 C34-C27=1.3916 C34-C33=1.3826 C34-H68=1.0804 C35-C36=1.5349 C35-H69=1.0874 C35-H70=1.0876 C35-H71=1.0883 C36-N7=1.4444 C36-C35=1.5349 C36-C37=1.5553 C36-H72=1.0979 C37-C36=1.5553 C37-C38=1.4961 C37-H73=1.0961 C37-H74=1.0918 C38-C37=1.4961 C38-C39=1.3903 C38-C45=1.3915 C39-C38=1.3903 C39-C40=1.3823 C39-H75=1.0808 C40-C39=1.3823 C40-C41=1.3902 C40-H76=1.0807 C41-C40=1.3902 C41-C42=1.4920 C41-C44=1.3913 C42-C41=1.4920 C42-Cl43=1.8119 C42-H77=1.0886 C42-H78=1.0888 Cl43-C42=1.8119 C44-C41=1.3913 C44-C45=1.3815 C44-H79=1.0806 C45-C38=1.3915 C45-C44=1.3815 C45-H80=1.0809 C46-C47=1.5341 C46-H81=1.0876 C46-H82=1.0879 C46-H83=1.0867 C47-N9=1.4484 C47-C46=1.5341 C47-C48=1.5658 C47-H84=1.1014 C48-C47=1.5658 C48-C49=1.4925 C48-H85=1.0936 C48-H86=1.0908 C49-C48=1.4925 C49-C50=1.3916 C49-C56=1.3933 C50-C49=1.3916 C50-C51=1.3826 C50-H87=1.0805 C51-C50=1.3826 C51-C52=1.3906 C51-H88=1.0806 C52-C51=1.3906 C52-C53=1.4915 C52-C55=1.3916 C53-C52=1.4915 C53-Cl54=1.8121 C53-H89=1.0889 C53-H90=1.0886 Cl54-C53=1.8121 C55-C52=1.3916 C55-C56=1.3824 C55-H91=1.0814 C56-C49=1.3933 C56-C55=1.3824 C56-H92=1.0869 H57-C24=1.0881 H58-C24=1.0875 H59-C24=1.0866 H60-C25=1.0996 H61-C26=1.0911 H62-C26=1.0942 H63-C28=1.0837 H64-C29=1.0814 H65-C31=1.0886 H66-C31=1.0888 H67-C33=1.0806 H68-C34=1.0804 H69-C35=1.0874 H70-C35=1.0876 H71-C35=1.0883 H72-C36=1.0979 H73-C37=1.0961 H74-C37=1.0918 H75-C39=1.0808 H76-C40=1.0807 H77-C42=1.0886 H78-C42=1.0888 H79-C44=1.0806 H80-C45=1.0809 H81-C46=1.0876 H82-C46=1.0879 H83-C46=1.0867 H84-C47=1.1014 H85-C48=1.0936 H86-C48=1.0908 H87-C50=1.0805 H88-C51=1.0806 H89-C53=1.0889 H90-C53=1.0886 H91-C55=1.0814 H92-C56=1.0869 N93-Mo8=1.8167 N93-N94=1.1473 N94-N93=1.1473 C H Rav=1.0906 sigma=0.0074 Rmin=1.0804 Rmax=1.1060 48 C C Rav=1.4493 sigma=0.0692 Rmin=1.3815 Rmax=1.5658 33 N C Rav=1.4520 sigma=0.0063 Rmin=1.4444 Rmax=1.4613 9 N N Rav=1.1473 sigma=0.0000 Rmin=1.1473 Rmax=1.1473 1 Cl C Rav=1.8128 sigma=0.0011 Rmin=1.8119 Rmax=1.8142 3 Mo N Rav=1.9598 sigma=0.1013 Rmin=1.8167 Rmax=2.1344 5 selected bond angles (degree) -------------------- Mo8-N1-C2=117.60 C25-N1-C2=115.82 C25-N1-Mo8=126.35 C3-C2-N1=109.35 H20-C2-N1=111.76 H20-C2-C3=107.93 H21-C2-N1=110.68 H21-C2-C3=110.08 H21-C2-H20=106.98 N4-C3-C2=109.82 H22-C3-C2=107.96 H22-C3-N4=107.87 H23-C3-C2=111.00 H23-C3-N4=111.42 H23-C3-H22=108.63 C5-N4-C3=111.46 Mo8-N4-C3=106.94 Mo8-N4-C5=108.19 C11-N4-C3=111.86 C11-N4-C5=111.44 C11-N4-Mo8=106.67 C6-C5-N4=109.51 H18-C5-N4=107.84 H18-C5-C6=107.89 H19-C5-N4=111.41 H19-C5-C6=111.33 H19-C5-H18=108.75 N7-C6-C5=108.67 H16-C6-C5=108.18 H16-C6-N7=111.96 H17-C6-C5=110.12 H17-C6-N7=110.98 H17-C6-H16=106.89 Mo8-N7-C6=117.09 C36-N7-C6=115.11 C36-N7-Mo8=127.31 N4-Mo8-N1= 81.50 N7-Mo8-N1=112.10 N7-Mo8-N4= 81.60 N9-Mo8-N1=115.41 N9-Mo8-N4= 81.19 N9-Mo8-N7=125.87 N93-Mo8-N1= 98.12 N93-Mo8-N4=179.59 N93-Mo8-N7= 98.41 N93-Mo8-N9= 99.13 C10-N9-Mo8=117.82 C47-N9-Mo8=126.00 C47-N9-C10=115.82 C11-C10-N9=109.54 H12-C10-N9=112.05 H12-C10-C11=107.73 H13-C10-N9=110.73 H13-C10-C11=109.85 H13-C10-H12=106.85 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=341.53 C3-C2-N1-C25=156.36 H20-C2-N1-Mo8=222.09 H20-C2-N1-C25= 36.92 H21-C2-N1-Mo8=102.96 H21-C2-N1-C25=277.79 N4-C3-C2-N1= 38.98 N4-C3-C2-H20=160.76 N4-C3-C2-H21=277.19 H22-C3-C2-N1=281.61 H22-C3-C2-H20= 43.39 H22-C3-C2-H21=159.82 H23-C3-C2-N1=162.65 H23-C3-C2-H20=284.42 H23-C3-C2-H21= 40.86 C5-N4-C3-C2= 78.07 C5-N4-C3-H22=195.51 C5-N4-C3-H23=314.66 Mo8-N4-C3-C2=320.02 Mo8-N4-C3-H22= 77.45 Mo8-N4-C3-H23=196.60 C11-N4-C3-C2=203.59 C11-N4-C3-H22=321.02 C11-N4-C3-H23= 80.17 C6-C5-N4-C3=205.95 C6-C5-N4-Mo8=323.25 C6-C5-N4-C11= 80.21 H18-C5-N4-C3=323.09 H18-C5-N4-Mo8= 80.39 H18-C5-N4-C11=197.35 H19-C5-N4-C3= 82.35 H19-C5-N4-Mo8=199.65 H19-C5-N4-C11=316.61 N7-C6-C5-N4= 41.90 N7-C6-C5-H18=284.79 N7-C6-C5-H19=165.55 H16-C6-C5-N4=163.67 H16-C6-C5-H18= 46.55 H16-C6-C5-H19=287.31 H17-C6-C5-N4=280.15 H17-C6-C5-H18=163.04 H17-C6-C5-H19= 43.79 Mo8-N7-C6-C5=332.57 Mo8-N7-C6-H16=213.14 Mo8-N7-C6-H17= 93.80 C36-N7-C6-C5=145.16 C36-N7-C6-H16= 25.73 C36-N7-C6-H17=266.38 N4-Mo8-N1-C2=357.22 N4-Mo8-N1-C25=183.00 N7-Mo8-N1-C2=279.94 N7-Mo8-N1-C25=105.72 N9-Mo8-N1-C2= 73.19 N9-Mo8-N1-C25=258.97 N93-Mo8-N1-C2=177.38 N93-Mo8-N1-C25= 3.16 N1-Mo8-N4-C3= 24.15 N1-Mo8-N4-C5=263.98 N1-Mo8-N4-C11=143.98 N7-Mo8-N4-C3=138.14 N7-Mo8-N4-C5= 17.97 N7-Mo8-N4-C11=257.97 N9-Mo8-N4-C3=266.62 N9-Mo8-N4-C5=146.45 N9-Mo8-N4-C11= 26.45 N93-Mo8-N4-C3= 46.98 N93-Mo8-N4-C5=286.81 N93-Mo8-N4-C11=166.81 N1-Mo8-N7-C6= 83.08 N1-Mo8-N7-C36=271.53 N4-Mo8-N7-C6= 5.86 N4-Mo8-N7-C36=194.31 N9-Mo8-N7-C6=293.20 N9-Mo8-N7-C36=121.64 N93-Mo8-N7-C6=185.45 N93-Mo8-N7-C36= 13.90 C10-N9-Mo8-N1=276.98 C10-N9-Mo8-N4=353.15 C10-N9-Mo8-N7= 66.01 C10-N9-Mo8-N93=173.41 C47-N9-Mo8-N1=104.15 C47-N9-Mo8-N4=180.31 C47-N9-Mo8-N7=253.18 C47-N9-Mo8-N93= 0.57 C11-C10-N9-Mo8=346.36 C11-C10-N9-C47=159.93 H12-C10-N9-Mo8=226.86 H12-C10-N9-C47= 40.43 H13-C10-N9-Mo8=107.67 H13-C10-N9-C47=281.23 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 256 : : # atomic orbitals 252 : : # shells 144 : : # electrons 249 : : 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 -136.8676299 -0.136868E+03 0.882E-05 1.51 0.0 T 2 -136.8676299 0.194717E-09 0.234E-04 1.51 44.1 T 3 -136.8676299 -0.293056E-09 0.504E-05 1.51 204.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0585989 -28.8059 ... ... ... ... 119 2.0000 -0.3919985 -10.6668 120 2.0000 -0.3890839 -10.5875 121 2.0000 -0.3482614 -9.4767 122 2.0000 -0.3412184 -9.2850 123 2.0000 -0.3259127 -8.8685 124 1.7303 -0.2961838 -8.0596 125 1.2697 -0.2942907 -8.0081 (HOMO) 126 -0.2387836 -6.4976 (LUMO) 127 -0.2370480 -6.4504 128 -0.2338036 -6.3621 129 -0.2286601 -6.2222 130 -0.2266354 -6.1671 ... ... ... 252 1.6185673 44.0435 ------------------------------------------------------------- HL-Gap 0.0555071 Eh 1.5104 eV Fermi-level -0.2808872 Eh -7.6433 eV SCC (total) 0 d, 0 h, 0 min, 0.135 sec SCC setup ... 0 min, 0.002 sec ( 1.721%) Dispersion ... 0 min, 0.002 sec ( 1.336%) classical contributions ... 0 min, 0.000 sec ( 0.236%) integral evaluation ... 0 min, 0.015 sec ( 11.449%) iterations ... 0 min, 0.060 sec ( 44.437%) molecular gradient ... 0 min, 0.054 sec ( 39.840%) printout ... 0 min, 0.001 sec ( 0.952%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -135.025621090917 Eh :: :: total w/o Gsasa/hb -134.981910824230 Eh :: :: gradient norm 0.000510829617 Eh/a0 :: :: HOMO-LUMO gap 1.510425369941 eV :: ::.................................................:: :: SCC energy -136.867629891859 Eh :: :: -> isotropic ES 0.089379262526 Eh :: :: -> anisotropic ES 0.015093866674 Eh :: :: -> anisotropic XC 0.084810539010 Eh :: :: -> dispersion -0.136182356723 Eh :: :: -> Gsolv -0.053102281652 Eh :: :: -> Gelec -0.009392014965 Eh :: :: -> Gsasa -0.048234146559 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.836555680425 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 : 0.00051 estimated CPU time 26.18 min estimated wall time 3.53 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 7.29 7.71 12.47 15.75 20.06 23.60 eigval : 25.61 28.37 33.75 35.55 37.46 46.27 eigval : 48.78 53.84 61.73 65.11 78.34 85.71 eigval : 88.44 90.93 97.90 103.81 106.77 118.54 eigval : 124.14 129.39 149.05 169.65 180.10 188.50 eigval : 198.12 199.97 207.23 213.93 216.92 225.40 eigval : 244.13 256.07 262.74 266.48 273.48 281.78 eigval : 284.94 290.16 295.71 314.49 314.61 340.67 eigval : 353.43 357.81 360.12 363.76 371.67 373.64 eigval : 374.91 379.20 384.88 386.20 398.75 409.30 eigval : 414.36 420.07 429.62 436.31 439.71 448.76 eigval : 467.30 478.24 485.92 500.66 522.30 540.30 eigval : 543.97 555.69 581.02 589.04 590.66 610.03 eigval : 610.32 610.80 639.76 643.11 651.14 660.09 eigval : 664.17 678.18 711.16 712.55 712.91 762.45 eigval : 770.60 784.99 796.63 814.34 816.49 825.12 eigval : 837.29 841.42 855.39 861.17 869.32 873.34 eigval : 873.94 874.73 880.80 885.05 887.64 895.80 eigval : 897.41 897.66 904.72 908.65 912.00 913.37 eigval : 917.08 919.03 921.98 924.77 928.89 930.89 eigval : 968.10 972.96 983.52 987.45 988.95 1018.90 eigval : 1019.62 1020.04 1034.72 1039.40 1040.28 1057.67 eigval : 1059.97 1069.93 1073.60 1077.68 1082.55 1086.29 eigval : 1091.55 1096.33 1100.96 1106.32 1108.84 1109.03 eigval : 1130.32 1132.95 1142.28 1144.04 1146.87 1152.16 eigval : 1158.24 1169.25 1185.99 1193.30 1194.68 1195.84 eigval : 1197.66 1198.79 1203.82 1207.10 1208.02 1213.92 eigval : 1216.38 1217.14 1219.21 1221.33 1222.46 1242.04 eigval : 1244.97 1246.68 1251.03 1252.80 1258.20 1265.90 eigval : 1266.47 1273.04 1282.12 1284.92 1285.33 1305.68 eigval : 1309.52 1310.00 1313.73 1325.65 1326.11 1327.29 eigval : 1328.81 1329.63 1331.83 1334.98 1336.55 1341.68 eigval : 1347.79 1351.92 1399.14 1400.43 1400.76 1415.94 eigval : 1417.57 1418.08 1426.24 1426.38 1427.43 1451.01 eigval : 1460.22 1461.26 1461.57 1462.02 1466.14 1488.50 eigval : 1489.50 1489.79 1491.98 1493.01 1493.29 1494.37 eigval : 1498.51 1498.59 1503.82 1509.90 1511.11 1574.77 eigval : 1575.81 1579.81 1598.35 1599.62 1603.62 2008.40 eigval : 2774.86 2777.32 2796.72 2839.16 2856.84 2859.83 eigval : 2864.56 2865.48 2885.95 2898.85 2900.81 2901.65 eigval : 2921.09 2949.36 2951.59 2956.81 2962.76 2971.26 eigval : 2972.77 2980.60 2983.70 2988.95 2989.64 2989.77 eigval : 2995.10 2995.74 2996.22 2996.49 3024.20 3024.57 eigval : 3025.49 3027.43 3032.40 3033.23 3036.35 3041.40 eigval : 3042.24 3042.85 3064.90 3064.97 3067.20 3069.15 eigval : 3071.48 3071.51 3078.13 3082.14 3083.33 3083.90 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0585989 -28.8059 ... ... ... ... 113 2.0000 -0.4055892 -11.0366 114 2.0000 -0.4047064 -11.0126 115 2.0000 -0.3998942 -10.8817 116 2.0000 -0.3978128 -10.8250 117 2.0000 -0.3960992 -10.7784 118 2.0000 -0.3947711 -10.7423 119 2.0000 -0.3919983 -10.6668 120 2.0000 -0.3890839 -10.5875 121 2.0000 -0.3482613 -9.4767 122 2.0000 -0.3412182 -9.2850 123 2.0000 -0.3259126 -8.8685 124 1.7303 -0.2961837 -8.0596 125 1.2697 -0.2942907 -8.0081 (HOMO) 126 -0.2387834 -6.4976 (LUMO) 127 -0.2370479 -6.4504 128 -0.2338032 -6.3621 129 -0.2286599 -6.2222 130 -0.2266353 -6.1671 131 -0.2226563 -6.0588 132 -0.1892739 -5.1504 133 -0.1856481 -5.0517 134 -0.1613789 -4.3913 135 -0.1591540 -4.3308 136 -0.1572489 -4.2790 ... ... ... 252 1.6185673 44.0435 ------------------------------------------------------------- HL-Gap 0.0555073 Eh 1.5104 eV Fermi-level -0.2808871 Eh -7.6433 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.272 27.035 7.722 2 6 C 3.874 0.027 20.068 6.370 3 6 C 3.894 -0.000 20.533 6.442 4 7 N 3.561 -0.091 22.999 7.123 5 6 C 3.877 0.002 20.498 6.437 6 6 C 3.881 0.030 20.029 6.363 7 7 N 2.676 -0.286 27.387 7.772 8 42 Mo 5.274 0.326 375.312 39.845 9 7 N 2.674 -0.289 27.441 7.780 10 6 C 3.866 0.033 19.973 6.355 11 6 C 3.899 0.003 20.467 6.431 12 1 H 0.923 0.028 2.610 2.526 13 1 H 0.922 0.020 2.733 2.585 14 1 H 0.924 0.064 2.149 2.292 15 1 H 0.923 0.033 2.543 2.494 16 1 H 0.924 0.032 2.559 2.502 17 1 H 0.923 0.024 2.679 2.560 18 1 H 0.924 0.065 2.144 2.290 19 1 H 0.923 0.035 2.519 2.482 20 1 H 0.924 0.033 2.542 2.493 21 1 H 0.922 0.023 2.685 2.563 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 22.668 6.790 25 6 C 3.844 0.060 19.550 6.290 26 6 C 3.807 -0.073 21.895 6.661 27 6 C 2.967 0.024 27.470 8.597 28 6 C 2.923 -0.036 28.891 8.815 29 6 C 2.922 -0.035 28.867 8.811 30 6 C 3.000 0.003 27.954 8.673 31 6 C 3.719 0.027 20.230 6.425 32 17 Cl 0.917 -0.243 106.832 15.813 33 6 C 2.922 -0.035 28.882 8.813 34 6 C 2.922 -0.039 28.967 8.826 35 6 C 3.752 -0.108 22.625 6.783 36 6 C 3.842 0.059 19.557 6.291 37 6 C 3.808 -0.069 21.822 6.650 38 6 C 2.969 0.015 27.677 8.629 39 6 C 2.923 -0.038 28.944 8.823 40 6 C 2.922 -0.035 28.866 8.811 41 6 C 3.001 0.004 27.909 8.666 42 6 C 3.719 0.028 20.225 6.424 43 17 Cl 0.919 -0.241 106.784 15.809 44 6 C 2.922 -0.033 28.822 8.804 45 6 C 2.924 -0.036 28.907 8.817 46 6 C 3.751 -0.109 22.646 6.786 47 6 C 3.842 0.065 19.456 6.275 48 6 C 3.807 -0.075 21.929 6.666 49 6 C 2.968 0.025 27.438 8.592 50 6 C 2.922 -0.038 28.949 8.823 51 6 C 2.922 -0.036 28.889 8.814 52 6 C 3.003 0.003 27.947 8.672 53 6 C 3.719 0.029 20.204 6.420 54 17 Cl 0.920 -0.240 106.757 15.807 55 6 C 2.922 -0.034 28.841 8.807 56 6 C 2.922 -0.033 28.828 8.805 57 1 H 0.925 0.040 2.454 2.450 58 1 H 0.925 0.041 2.438 2.442 59 1 H 0.925 0.043 2.414 2.430 60 1 H 0.923 0.050 2.324 2.384 61 1 H 0.924 0.046 2.369 2.407 62 1 H 0.924 0.052 2.298 2.371 63 1 H 0.925 0.058 2.224 2.332 64 1 H 0.925 0.032 2.558 2.501 65 1 H 0.925 0.073 2.055 2.242 66 1 H 0.925 0.072 2.060 2.245 67 1 H 0.926 0.038 2.470 2.457 68 1 H 0.926 0.042 2.427 2.436 69 1 H 0.925 0.036 2.496 2.471 70 1 H 0.925 0.039 2.464 2.455 71 1 H 0.925 0.039 2.459 2.452 72 1 H 0.923 0.056 2.250 2.346 73 1 H 0.924 0.052 2.294 2.369 74 1 H 0.924 0.040 2.447 2.446 75 1 H 0.926 0.039 2.462 2.454 76 1 H 0.926 0.040 2.455 2.450 77 1 H 0.925 0.072 2.059 2.244 78 1 H 0.925 0.074 2.045 2.236 79 1 H 0.926 0.039 2.464 2.455 80 1 H 0.926 0.039 2.461 2.453 81 1 H 0.925 0.040 2.446 2.446 82 1 H 0.925 0.040 2.453 2.449 83 1 H 0.925 0.042 2.423 2.434 84 1 H 0.923 0.042 2.416 2.431 85 1 H 0.924 0.054 2.271 2.357 86 1 H 0.924 0.047 2.361 2.403 87 1 H 0.926 0.042 2.423 2.434 88 1 H 0.926 0.039 2.462 2.453 89 1 H 0.925 0.072 2.063 2.246 90 1 H 0.925 0.071 2.077 2.254 91 1 H 0.925 0.034 2.526 2.486 92 1 H 0.925 0.064 2.148 2.292 93 7 N 1.837 -0.048 22.883 7.089 94 7 N 1.040 -0.279 26.454 7.368 Mol. C6AA /au·bohr⁶ : 110326.477922 Mol. C8AA /au·bohr⁸ : 3099705.394425 Mol. α(0) /au : 522.341330 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 3.280 -- 8 Mo 1.032 25 C 1.009 2 C 1.003 2 6 C 3.992 -- 1 N 1.003 3 C 0.986 20 H 0.957 21 H 0.949 3 6 C 3.976 -- 2 C 0.986 4 N 0.975 23 H 0.966 22 H 0.949 4 7 N 3.443 -- 11 C 0.977 5 C 0.976 3 C 0.975 8 Mo 0.372 5 6 C 3.974 -- 6 C 0.984 4 N 0.976 19 H 0.966 18 H 0.952 6 6 C 3.992 -- 7 N 1.004 5 C 0.984 16 H 0.959 17 H 0.948 7 7 N 3.247 -- 36 C 1.007 6 C 1.004 8 Mo 0.999 8 42 Mo 6.076 -- 93 N 1.247 1 N 1.032 7 N 0.999 9 N 0.981 94 N 0.456 4 N 0.372 9 7 N 3.238 -- 47 C 1.007 10 C 1.005 8 Mo 0.981 10 6 C 3.992 -- 9 N 1.005 11 C 0.985 12 H 0.956 13 H 0.949 11 6 C 3.977 -- 10 C 0.985 4 N 0.977 15 H 0.966 14 H 0.949 12 1 H 0.998 -- 10 C 0.956 13 1 H 0.997 -- 10 C 0.949 14 1 H 0.996 -- 11 C 0.949 15 1 H 0.998 -- 11 C 0.966 16 1 H 0.998 -- 6 C 0.959 17 1 H 0.998 -- 6 C 0.948 18 1 H 0.995 -- 5 C 0.952 19 1 H 0.998 -- 5 C 0.966 20 1 H 0.998 -- 2 C 0.957 21 1 H 0.998 -- 2 C 0.949 22 1 H 0.995 -- 3 C 0.949 23 1 H 0.998 -- 3 C 0.966 24 6 C 3.995 -- 25 C 0.997 58 H 0.986 57 H 0.983 59 H 0.981 25 6 C 3.983 -- 1 N 1.009 24 C 0.997 60 H 0.934 26 C 0.934 26 6 C 3.990 -- 27 C 1.028 61 H 0.970 62 H 0.952 25 C 0.934 27 6 C 3.988 -- 34 C 1.399 28 C 1.388 26 C 1.028 30 C 0.102 28 6 C 3.989 -- 29 C 1.459 27 C 1.388 63 H 0.938 33 C 0.105 29 6 C 3.992 -- 28 C 1.459 30 C 1.397 64 H 0.968 34 C 0.105 30 6 C 3.982 -- 33 C 1.402 29 C 1.397 31 C 1.029 27 C 0.102 31 6 C 3.923 -- 30 C 1.029 65 H 0.976 66 H 0.976 32 Cl 0.907 32 17 Cl 0.971 -- 31 C 0.907 33 6 C 3.991 -- 34 C 1.454 30 C 1.402 67 H 0.969 28 C 0.105 34 6 C 3.988 -- 33 C 1.454 27 C 1.399 68 H 0.968 29 C 0.105 35 6 C 3.991 -- 36 C 0.993 69 H 0.985 70 H 0.983 71 H 0.982 36 6 C 3.981 -- 7 N 1.007 35 C 0.993 37 C 0.945 72 H 0.929 37 6 C 3.992 -- 38 C 1.021 74 H 0.970 73 H 0.949 36 C 0.945 38 6 C 3.988 -- 39 C 1.405 45 C 1.398 37 C 1.021 41 C 0.103 39 6 C 3.989 -- 40 C 1.451 38 C 1.405 75 H 0.968 44 C 0.105 40 6 C 3.991 -- 39 C 1.451 41 C 1.404 76 H 0.969 45 C 0.107 41 6 C 3.982 -- 40 C 1.404 44 C 1.399 42 C 1.028 38 C 0.103 42 6 C 3.923 -- 41 C 1.028 77 H 0.976 78 H 0.975 43 Cl 0.908 43 17 Cl 0.973 -- 42 C 0.908 44 6 C 3.991 -- 45 C 1.459 41 C 1.399 79 H 0.969 39 C 0.105 45 6 C 3.989 -- 44 C 1.459 38 C 1.398 80 H 0.966 40 C 0.107 46 6 C 3.992 -- 47 C 0.998 81 H 0.985 82 H 0.981 83 H 0.981 47 6 C 3.980 -- 9 N 1.007 46 C 0.998 84 H 0.935 48 C 0.932 48 6 C 3.989 -- 49 C 1.027 86 H 0.971 85 H 0.952 47 C 0.932 49 6 C 3.988 -- 50 C 1.400 56 C 1.386 48 C 1.027 52 C 0.102 50 6 C 3.988 -- 51 C 1.454 49 C 1.400 87 H 0.968 55 C 0.105 51 6 C 3.991 -- 50 C 1.454 52 C 1.401 88 H 0.968 56 C 0.104 52 6 C 3.981 -- 51 C 1.401 55 C 1.398 53 C 1.029 49 C 0.102 53 6 C 3.924 -- 52 C 1.029 90 H 0.977 89 H 0.975 54 Cl 0.908 54 17 Cl 0.973 -- 53 C 0.908 55 6 C 3.992 -- 56 C 1.456 52 C 1.398 91 H 0.967 50 C 0.105 56 6 C 3.988 -- 55 C 1.456 49 C 1.386 92 H 0.922 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 0.934 61 1 H 0.997 -- 26 C 0.970 62 1 H 0.996 -- 26 C 0.952 63 1 H 0.996 -- 28 C 0.938 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 0.996 -- 36 C 0.929 73 1 H 0.996 -- 37 C 0.949 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 0.975 79 1 H 0.998 -- 44 C 0.969 80 1 H 0.998 -- 45 C 0.966 81 1 H 0.998 -- 46 C 0.985 82 1 H 0.998 -- 46 C 0.981 83 1 H 0.998 -- 46 C 0.981 84 1 H 0.996 -- 47 C 0.935 85 1 H 0.996 -- 48 C 0.952 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 0.968 89 1 H 0.994 -- 53 C 0.975 90 1 H 0.995 -- 53 C 0.977 91 1 H 0.998 -- 55 C 0.967 92 1 H 0.995 -- 56 C 0.922 93 7 N 3.492 -- 94 N 2.154 8 Mo 1.247 94 7 N 2.643 -- 93 N 2.154 8 Mo 0.456 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.222 -1.546 -1.778 full: 0.170 -2.540 -2.174 8.509 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -33.821 25.523 38.445 48.029 -9.122 -4.624 q+dip: -39.797 32.067 63.777 55.863 -17.908 -23.979 full: -40.665 32.935 60.926 54.957 -16.694 -20.260 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 767.1264689 center of mass at/Å : -4.1329328 -4.4911253 4.0273299 moments of inertia/u·Å² : 0.8009319E+04 0.1399954E+05 0.1917184E+05 rotational constants/cm⁻¹ : 0.2104752E-02 0.1204156E-02 0.8792913E-03 * 89 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4492672 2 6 C 3 6 C 1.5306290 3 6 C 4 7 N 1.4608525 4 7 N 5 6 C 1.4612948 5 6 C 6 6 C 1.5309869 6 6 C 7 7 N 1.4501257 1 7 N 8 42 Mo 1.9469670 7 7 N 8 42 Mo 1.9474493 8 42 Mo 9 7 N 1.9533777 (max) 9 7 N 10 6 C 1.4488672 4 7 N 11 6 C 1.4596375 10 6 C 11 6 C 1.5312185 10 6 C 12 1 H 1.0988608 10 6 C 13 1 H 1.1059756 11 6 C 14 1 H 1.0934214 11 6 C 15 1 H 1.1016662 6 6 C 16 1 H 1.0974384 6 6 C 17 1 H 1.1042738 5 6 C 18 1 H 1.0943182 5 6 C 19 1 H 1.1011857 2 6 C 20 1 H 1.0975890 2 6 C 21 1 H 1.1057024 3 6 C 22 1 H 1.0927501 3 6 C 23 1 H 1.1012272 1 7 N 25 6 C 1.4451745 24 6 C 25 6 C 1.5334679 27 6 C 28 6 C 1.3927695 28 6 C 29 6 C 1.3818043 29 6 C 30 6 C 1.3916814 31 6 C 32 17 Cl 1.8142485 30 6 C 33 6 C 1.3907269 27 6 C 34 6 C 1.3916496 33 6 C 34 6 C 1.3826435 7 7 N 36 6 C 1.4443538 35 6 C 36 6 C 1.5349350 38 6 C 39 6 C 1.3903374 39 6 C 40 6 C 1.3823262 40 6 C 41 6 C 1.3902263 42 6 C 43 17 Cl 1.8119390 41 6 C 44 6 C 1.3912984 38 6 C 45 6 C 1.3915207 44 6 C 45 6 C 1.3815034 9 7 N 47 6 C 1.4483715 46 6 C 47 6 C 1.5341121 49 6 C 50 6 C 1.3915856 50 6 C 51 6 C 1.3826236 51 6 C 52 6 C 1.3906448 53 6 C 54 17 Cl 1.8120657 52 6 C 55 6 C 1.3915969 49 6 C 56 6 C 1.3933035 55 6 C 56 6 C 1.3823977 24 6 C 57 1 H 1.0880527 24 6 C 58 1 H 1.0874721 24 6 C 59 1 H 1.0866362 25 6 C 60 1 H 1.0995700 26 6 C 61 1 H 1.0911085 26 6 C 62 1 H 1.0941732 28 6 C 63 1 H 1.0836999 29 6 C 64 1 H 1.0814166 31 6 C 65 1 H 1.0886231 31 6 C 66 1 H 1.0888043 33 6 C 67 1 H 1.0805961 34 6 C 68 1 H 1.0804343 (min) 35 6 C 69 1 H 1.0873912 35 6 C 70 1 H 1.0876343 35 6 C 71 1 H 1.0883459 36 6 C 72 1 H 1.0979448 37 6 C 73 1 H 1.0960691 37 6 C 74 1 H 1.0918045 39 6 C 75 1 H 1.0807569 40 6 C 76 1 H 1.0806552 42 6 C 77 1 H 1.0886081 42 6 C 78 1 H 1.0888433 44 6 C 79 1 H 1.0805530 45 6 C 80 1 H 1.0808795 46 6 C 81 1 H 1.0875548 46 6 C 82 1 H 1.0879486 46 6 C 83 1 H 1.0867152 47 6 C 84 1 H 1.1014053 48 6 C 85 1 H 1.0935869 48 6 C 86 1 H 1.0908039 50 6 C 87 1 H 1.0805078 51 6 C 88 1 H 1.0805661 53 6 C 89 1 H 1.0888541 53 6 C 90 1 H 1.0886298 55 6 C 91 1 H 1.0814095 56 6 C 92 1 H 1.0868654 8 42 Mo 93 7 N 1.8166586 93 7 N 94 7 N 1.1472553 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 48 1.0906110 1.1059756 1.0804343 6 C 6 C 24 1.4244162 1.5349350 1.3815034 6 C 7 N 9 1.4519939 1.4612948 1.4443538 7 N 7 N 1 1.1472553 1.1472553 1.1472553 6 C 17 Cl 3 1.8127511 1.8142485 1.8119390 7 N 42 Mo 4 1.9161131 1.9533777 1.8166586 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 7.29 7.71 12.47 15.75 20.06 23.60 eigval : 25.61 28.37 33.75 35.55 37.46 46.27 eigval : 48.78 53.84 61.73 65.11 78.34 85.71 eigval : 88.44 90.93 97.90 103.81 106.77 118.54 eigval : 124.14 129.39 149.05 169.65 180.10 188.50 eigval : 198.12 199.97 207.23 213.93 216.92 225.40 eigval : 244.13 256.07 262.74 266.48 273.48 281.78 eigval : 284.94 290.16 295.71 314.49 314.61 340.67 eigval : 353.43 357.81 360.12 363.76 371.67 373.64 eigval : 374.91 379.20 384.88 386.20 398.75 409.30 eigval : 414.36 420.07 429.62 436.31 439.71 448.76 eigval : 467.30 478.24 485.92 500.66 522.30 540.30 eigval : 543.97 555.69 581.02 589.04 590.66 610.03 eigval : 610.32 610.80 639.76 643.11 651.14 660.09 eigval : 664.17 678.18 711.16 712.55 712.91 762.45 eigval : 770.60 784.99 796.63 814.34 816.49 825.12 eigval : 837.29 841.42 855.39 861.17 869.32 873.34 eigval : 873.94 874.73 880.80 885.05 887.64 895.80 eigval : 897.41 897.66 904.72 908.65 912.00 913.37 eigval : 917.08 919.03 921.98 924.77 928.89 930.89 eigval : 968.10 972.96 983.52 987.45 988.95 1018.90 eigval : 1019.62 1020.04 1034.72 1039.40 1040.28 1057.67 eigval : 1059.97 1069.93 1073.60 1077.68 1082.55 1086.29 eigval : 1091.55 1096.33 1100.96 1106.32 1108.84 1109.03 eigval : 1130.32 1132.95 1142.28 1144.04 1146.87 1152.16 eigval : 1158.24 1169.25 1185.99 1193.30 1194.68 1195.84 eigval : 1197.66 1198.79 1203.82 1207.10 1208.02 1213.92 eigval : 1216.38 1217.14 1219.21 1221.33 1222.46 1242.04 eigval : 1244.97 1246.68 1251.03 1252.80 1258.20 1265.90 eigval : 1266.47 1273.04 1282.12 1284.92 1285.33 1305.68 eigval : 1309.52 1310.00 1313.73 1325.65 1326.11 1327.29 eigval : 1328.81 1329.63 1331.83 1334.98 1336.55 1341.68 eigval : 1347.79 1351.92 1399.14 1400.43 1400.76 1415.94 eigval : 1417.57 1418.08 1426.24 1426.38 1427.43 1451.01 eigval : 1460.22 1461.26 1461.57 1462.02 1466.14 1488.50 eigval : 1489.50 1489.79 1491.98 1493.01 1493.29 1494.37 eigval : 1498.51 1498.59 1503.82 1509.90 1511.11 1574.77 eigval : 1575.81 1579.81 1598.35 1599.62 1603.62 2008.40 eigval : 2774.86 2777.32 2796.72 2839.16 2856.84 2859.83 eigval : 2864.56 2865.48 2885.95 2898.85 2900.81 2901.65 eigval : 2921.09 2949.36 2951.59 2956.81 2962.76 2971.26 eigval : 2972.77 2980.60 2983.70 2988.95 2989.64 2989.77 eigval : 2995.10 2995.74 2996.22 2996.49 3024.20 3024.57 eigval : 3025.49 3027.43 3032.40 3033.23 3036.35 3041.40 eigval : 3042.24 3042.85 3064.90 3064.97 3067.20 3069.15 eigval : 3071.48 3071.51 3078.13 3082.14 3083.33 3083.90 reduced masses (amu) 1: 22.38 2: 22.26 3: 20.43 4: 24.48 5: 24.51 6: 20.59 7: 23.45 8: 26.93 9: 24.72 10: 24.39 11: 20.88 12: 18.74 13: 20.04 14: 23.05 15: 21.38 16: 19.50 17: 17.55 18: 16.00 19: 18.67 20: 14.13 21: 13.40 22: 10.40 23: 17.22 24: 18.71 25: 14.57 26: 13.18 27: 14.35 28: 13.54 29: 16.90 30: 16.89 31: 16.49 32: 14.05 33: 17.01 34: 14.90 35: 14.29 36: 19.83 37: 17.26 38: 18.47 39: 22.31 40: 9.78 41: 17.83 42: 20.01 43: 3.61 44: 5.86 45: 9.80 46: 13.54 47: 10.95 48: 8.47 49: 20.41 50: 11.58 51: 9.30 52: 13.78 53: 15.18 54: 14.47 55: 12.51 56: 13.97 57: 11.51 58: 11.96 59: 10.60 60: 10.07 61: 8.95 62: 8.86 63: 9.02 64: 9.03 65: 10.72 66: 8.64 67: 8.03 68: 10.82 69: 10.90 70: 20.13 71: 14.05 72: 10.27 73: 13.49 74: 11.04 75: 21.59 76: 13.84 77: 10.24 78: 12.15 79: 11.19 80: 10.45 81: 10.22 82: 32.64 83: 15.11 84: 11.15 85: 11.17 86: 11.14 87: 10.11 88: 11.07 89: 10.88 90: 13.43 91: 12.18 92: 12.94 93: 12.50 94: 11.36 95: 12.32 96: 9.75 97: 9.84 98: 10.00 99: 6.64 100: 6.73 101: 5.96 102: 6.78 103: 7.58 104: 7.86 105: 7.87 106: 7.36 107: 3.63 108: 5.53 109: 3.71 110: 6.47 111: 9.73 112: 8.72 113: 8.82 114: 5.41 115: 5.46 116: 5.44 117: 4.82 118: 4.63 119: 5.37 120: 4.62 121: 4.54 122: 2.91 123: 7.06 124: 4.02 125: 4.03 126: 4.07 127: 7.91 128: 7.84 129: 8.40 130: 7.66 131: 7.98 132: 8.67 133: 8.67 134: 8.65 135: 7.36 136: 7.27 137: 7.53 138: 6.38 139: 6.56 140: 6.43 141: 8.36 142: 7.35 143: 7.28 144: 7.25 145: 7.61 146: 6.68 147: 6.26 148: 2.38 149: 2.20 150: 2.44 151: 6.77 152: 7.21 153: 4.04 154: 3.01 155: 2.72 156: 7.33 157: 8.13 158: 8.81 159: 4.68 160: 3.76 161: 2.78 162: 3.02 163: 2.33 164: 4.41 165: 4.52 166: 4.28 167: 4.62 168: 4.03 169: 4.55 170: 4.47 171: 5.43 172: 4.87 173: 4.53 174: 5.50 175: 5.73 176: 3.88 177: 7.94 178: 7.91 179: 7.70 180: 5.52 181: 5.24 182: 6.84 183: 3.39 184: 3.21 185: 3.20 186: 4.08 187: 3.81 188: 3.87 189: 3.74 190: 4.63 191: 4.66 192: 5.85 193: 10.87 194: 10.85 195: 8.85 196: 4.41 197: 4.15 198: 4.35 199: 3.97 200: 3.92 201: 3.11 202: 3.16 203: 3.16 204: 9.33 205: 9.32 206: 9.49 207: 2.26 208: 2.29 209: 2.33 210: 1.94 211: 1.94 212: 2.22 213: 2.22 214: 1.98 215: 2.12 216: 1.75 217: 4.59 218: 4.17 219: 6.56 220: 7.04 221: 4.29 222: 6.85 223: 1.66 224: 1.68 225: 1.74 226: 1.69 227: 1.75 228: 11.55 229: 11.55 230: 11.54 231: 11.49 232: 11.49 233: 11.52 234: 14.02 235: 1.78 236: 1.77 237: 1.78 238: 1.75 239: 1.73 240: 1.73 241: 1.73 242: 1.74 243: 1.60 244: 1.73 245: 1.62 246: 1.63 247: 1.75 248: 1.77 249: 1.72 250: 1.78 251: 1.71 252: 1.72 253: 1.71 254: 1.71 255: 1.71 256: 1.50 257: 1.51 258: 1.52 259: 2.02 260: 1.83 261: 1.99 262: 2.00 263: 1.87 264: 1.90 265: 1.89 266: 1.88 267: 1.76 268: 1.77 269: 1.40 270: 1.79 271: 1.50 272: 1.48 273: 1.85 274: 1.84 275: 1.78 276: 1.78 277: 1.78 278: 1.78 279: 1.88 280: 1.88 281: 1.88 282: 1.88 IR intensities (km·mol⁻¹) 1: 0.08 2: 0.23 3: 0.16 4: 0.05 5: 0.07 6: 0.10 7: 0.02 8: 0.07 9: 0.08 10: 0.71 11: 0.74 12: 1.20 13: 1.59 14: 0.92 15: 2.87 16: 1.38 17: 1.84 18: 1.18 19: 0.30 20: 0.57 21: 0.36 22: 0.35 23: 0.58 24: 3.50 25: 4.17 26: 2.71 27: 4.20 28: 2.54 29: 1.52 30: 0.88 31: 5.31 32: 2.51 33: 2.11 34: 5.88 35: 1.28 36: 1.35 37: 0.52 38: 0.63 39: 1.10 40: 1.03 41: 2.80 42: 1.75 43: 1.63 44: 4.63 45: 6.12 46: 18.26 47: 6.74 48: 9.98 49: 0.51 50: 3.80 51: 3.42 52: 11.14 53: 12.47 54: 8.19 55: 5.27 56: 13.01 57: 8.19 58: 27.29 59: 7.83 60: 0.71 61: 0.19 62: 1.00 63: 0.05 64: 0.89 65: 12.84 66: 2.06 67: 3.08 68: 4.30 69: 12.95 70: 2.91 71: 8.32 72: 3.20 73: 22.46 74: 14.71 75: 4.74 76: 10.29 77: 12.44 78: 11.01 79: 33.37 80: 9.62 81: 2.85 82: 2.38 83: 7.49 84: 0.14 85: 0.24 86: 0.28 87: 11.93 88: 2.50 89: 2.85 90: 10.67 91: 5.35 92: 18.26 93: 4.34 94: 1.52 95: 3.03 96: 7.58 97: 12.13 98: 11.99 99: 7.55 100: 5.77 101: 8.97 102: 10.27 103: 28.48 104: 29.38 105: 19.84 106: 17.34 107: 1.57 108: 1.38 109: 0.21 110: 1.24 111: 4.80 112: 8.24 113: 12.26 114: 4.17 115: 4.45 116: 9.87 117: 7.89 118: 2.71 119: 4.29 120: 5.91 121: 5.20 122: 0.80 123: 4.96 124: 0.30 125: 0.27 126: 0.36 127: 11.01 128: 11.25 129: 63.05 130: 48.79 131: 58.94 132: 0.97 133: 1.62 134: 0.50 135: 2.25 136: 8.71 137: 11.91 138: 4.28 139: 13.09 140: 6.29 141: 33.26 142:102.22 143:118.79 144: 1.51 145: 18.18 146: 1.90 147: 6.53 148: 1.23 149: 1.07 150: 1.12 151: 34.10 152: 60.22 153: 11.74 154: 1.05 155: 6.95 156: 53.92 157: 44.37 158: 80.42 159: 57.60 160: 39.79 161: 2.58 162: 33.47 163: 0.81 164: 66.37 165: 6.15 166: 34.80 167: 19.71 168: 18.07 169: 14.20 170: 14.59 171: 17.40 172: 0.87 173: 9.98 174: 61.98 175: 40.79 176: 17.80 177: 18.32 178: 16.21 179: 3.50 180: 0.25 181: 2.73 182: 44.92 183: 1.71 184: 0.04 185: 0.42 186: 14.56 187: 31.84 188: 28.95 189: 23.29 190: 1.24 191: 0.50 192: 15.87 193: 2.42 194: 1.93 195: 10.12 196: 17.73 197: 28.56 198: 0.75 199: 2.51 200: 2.90 201: 5.68 202: 6.26 203: 6.11 204: 0.68 205: 0.52 206: 0.70 207: 0.82 208: 0.65 209: 1.08 210: 0.05 211: 0.28 212: 2.64 213: 2.36 214: 1.09 215: 2.62 216: 3.42 217: 0.91 218: 2.37 219: 9.19 220: 10.37 221: 5.71 222: 9.95 223: 1.45 224: 2.61 225: 2.35 226: 3.93 227: 6.13 228: 1.16 229: 0.44 230: 0.04 231: 32.29 232: 41.65 233: 39.78 234:****** 235:109.71 236:100.52 237: 91.01 238: 67.50 239: 32.89 240: 18.10 241:119.10 242:193.90 243:135.18 244: 5.11 245:133.69 246:122.02 247: 66.46 248: 52.84 249: 19.73 250: 34.59 251: 33.83 252: 13.20 253: 67.69 254: 54.00 255: 46.49 256: 10.44 257: 8.42 258: 9.29 259: 6.91 260: 45.98 261: 1.73 262: 5.53 263: 48.14 264: 39.06 265: 42.42 266: 48.07 267: 42.99 268: 50.13 269: 43.25 270: 27.87 271: 48.31 272: 39.52 273: 71.01 274: 54.84 275: 12.29 276: 45.14 277: 30.78 278: 29.76 279:124.07 280: 2.38 281: 63.60 282: 63.31 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 276 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 7.29 -2.57609 ( 0.05%) -1.62710 ( 99.95%) -1.62752 2 7.71 -2.54261 ( 0.06%) -1.61036 ( 99.94%) -1.61088 3 12.47 -2.25768 ( 0.39%) -1.46789 ( 99.61%) -1.47093 4 15.75 -2.11937 ( 0.98%) -1.39871 ( 99.02%) -1.40574 5 20.06 -1.97616 ( 2.53%) -1.32706 ( 97.47%) -1.34346 6 23.60 -1.88012 ( 4.73%) -1.27900 ( 95.27%) -1.30741 7 25.61 -1.83156 ( 6.44%) -1.25469 ( 93.56%) -1.29186 8 28.37 -1.77119 ( 9.39%) -1.22447 ( 90.61%) -1.27578 9 33.75 -1.66832 ( 17.20%) -1.17294 ( 82.80%) -1.25813 10 35.55 -1.63766 ( 20.36%) -1.15757 ( 79.64%) -1.25530 11 37.46 -1.60669 ( 23.96%) -1.14205 ( 76.04%) -1.25340 12 46.27 -1.48207 ( 42.30%) -1.07953 ( 57.70%) -1.24981 13 48.78 -1.45087 ( 47.53%) -1.06386 ( 52.47%) -1.24781 14 53.84 -1.39265 ( 57.35%) -1.03460 ( 42.65%) -1.23995 15 61.73 -1.31217 ( 69.91%) -0.99410 ( 30.09%) -1.21647 16 65.11 -1.28083 ( 74.20%) -0.97831 ( 25.80%) -1.20278 17 78.34 -1.17234 ( 85.77%) -0.92353 ( 14.23%) -1.13693 18 85.71 -1.11975 ( 89.62%) -0.89689 ( 10.38%) -1.09662 19 88.44 -1.10142 ( 90.73%) -0.88759 ( 9.27%) -1.08160 20 90.93 -1.08526 ( 91.62%) -0.87938 ( 8.38%) -1.06801 21 97.90 -1.04222 ( 93.63%) -0.85748 ( 6.37%) -1.03045 22 103.81 -1.00817 ( 94.89%) -0.84012 ( 5.11%) -0.99959 23 106.77 -0.99189 ( 95.41%) -0.83180 ( 4.59%) -0.98454 24 118.54 -0.93144 ( 96.93%) -0.80083 ( 3.07%) -0.92743 25 124.14 -0.90484 ( 97.44%) -0.78715 ( 2.56%) -0.90183 26 129.39 -0.88108 ( 97.82%) -0.77489 ( 2.18%) -0.87876 27 149.05 -0.80034 ( 98.75%) -0.73298 ( 1.25%) -0.79950 28 169.65 -0.72730 ( 99.25%) -0.69463 ( 0.75%) -0.72706 29 180.10 -0.69390 ( 99.41%) -0.67692 ( 0.59%) -0.69380 30 188.50 -0.66861 ( 99.51%) -0.66341 ( 0.49%) -0.66858 31 198.12 -0.64117 ( 99.60%) -0.64867 ( 0.40%) -0.64120 32 199.97 -0.63606 ( 99.61%) -0.64591 ( 0.39%) -0.63610 33 207.23 -0.61655 ( 99.66%) -0.63535 ( 0.34%) -0.61662 34 213.93 -0.59923 ( 99.70%) -0.62592 ( 0.30%) -0.59931 35 216.92 -0.59171 ( 99.72%) -0.62181 ( 0.28%) -0.59180 36 225.40 -0.57105 ( 99.76%) -0.61046 ( 0.24%) -0.57115 37 244.13 -0.52849 ( 99.82%) -0.58680 ( 0.18%) -0.52859 38 256.07 -0.50340 ( 99.85%) -0.57266 ( 0.15%) -0.50350 39 262.74 -0.49001 ( 99.87%) -0.56504 ( 0.13%) -0.49011 40 266.48 -0.48269 ( 99.88%) -0.56086 ( 0.12%) -0.48279 41 273.48 -0.46933 ( 99.89%) -0.55318 ( 0.11%) -0.46942 42 281.78 -0.45404 ( 99.90%) -0.54432 ( 0.10%) -0.45413 43 284.94 -0.44836 ( 99.91%) -0.54101 ( 0.09%) -0.44845 44 290.16 -0.43919 ( 99.91%) -0.53564 ( 0.09%) -0.43927 45 295.71 -0.42965 ( 99.92%) -0.53002 ( 0.08%) -0.42973 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.596E+25 28405.455 164.244 182.945 ROT 0.112E+09 888.752 2.981 39.813 INT 0.667E+33 29294.207 167.225 222.758 TR 0.206E+29 1481.254 4.968 45.771 TOT 30775.4610 172.1931 268.5288 1123.5244 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.490438E-01 0.814952E+00 0.127587E+00 0.687366E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -134.338255339969 Eh :: ::.................................................:: :: total energy -135.025621092675 Eh :: :: zero point energy 0.765908624772 Eh :: :: G(RRHO) w/o ZPVE -0.078542872066 Eh :: :: G(RRHO) contrib. 0.687365752706 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -135.025621092675 Eh | | TOTAL ENTHALPY -134.210668648958 Eh | | TOTAL FREE ENERGY -134.338255339969 Eh | | GRADIENT NORM 0.000511158160 Eh/α | | HOMO-LUMO GAP 1.510431304073 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:07.554 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 32.660 sec * cpu-time: 0 d, 0 h, 3 min, 55.568 sec * ratio c/w: 7.213 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.161 sec * cpu-time: 0 d, 0 h, 0 min, 0.889 sec * ratio c/w: 5.530 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 6.861 sec * cpu-time: 0 d, 0 h, 0 min, 41.127 sec * ratio c/w: 5.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 25.416 sec * cpu-time: 0 d, 0 h, 3 min, 12.139 sec * ratio c/w: 7.560 speedup