----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:32:53.907 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 275 : : # atomic orbitals 271 : : # shells 163 : : # electrons 268 : : 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 -144.9587488 -0.144959E+03 0.484E+00 2.06 0.0 T 2 -144.0256941 0.933055E+00 0.488E+00 2.94 1.0 T 3 -146.3474411 -0.232175E+01 0.250E+00 2.05 1.0 T 4 -146.3765802 -0.291391E-01 0.154E+00 1.95 1.0 T 5 -146.3735668 0.301341E-02 0.706E-01 2.18 1.0 T 6 -146.3876662 -0.140994E-01 0.551E-01 2.01 1.0 T 7 -146.4007359 -0.130696E-01 0.276E-01 2.01 1.0 T 8 -146.4026158 -0.187993E-02 0.587E-02 2.02 1.0 T 9 -146.4025058 0.109935E-03 0.572E-02 2.02 1.0 T 10 -146.4026368 -0.130912E-03 0.431E-02 2.02 1.0 T 11 -146.4026455 -0.872891E-05 0.153E-02 2.02 1.0 T 12 -146.4026592 -0.137440E-04 0.100E-02 2.02 1.0 T 13 -146.4026595 -0.231901E-06 0.952E-03 2.02 1.0 T 14 -146.4026605 -0.108027E-05 0.599E-03 2.02 1.6 T 15 -146.4026627 -0.217488E-05 0.365E-03 2.02 2.6 T 16 -146.4026623 0.452642E-06 0.382E-03 2.02 2.5 T 17 -146.4026630 -0.760561E-06 0.185E-03 2.02 5.1 T 18 -146.4026632 -0.210161E-06 0.558E-04 2.02 16.9 T 19 -146.4026632 -0.946031E-08 0.278E-04 2.02 33.8 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0531824 -28.6586 ... ... ... ... 128 2.0000 -0.3843666 -10.4591 129 2.0000 -0.3810713 -10.3695 130 2.0000 -0.3423946 -9.3170 131 2.0000 -0.3349335 -9.1140 132 2.0000 -0.3185560 -8.6684 133 2.0000 -0.3100589 -8.4371 134 2.0000 -0.2877005 -7.8287 (HOMO) 135 -0.2134728 -5.8089 (LUMO) 136 -0.1990543 -5.4165 137 -0.1715730 -4.6687 138 -0.1666914 -4.5359 139 -0.1661486 -4.5211 ... ... ... 271 1.9539872 53.1707 ------------------------------------------------------------- HL-Gap 0.0742276 Eh 2.0198 eV Fermi-level -0.2505866 Eh -6.8188 eV SCC (total) 0 d, 0 h, 0 min, 0.607 sec SCC setup ... 0 min, 0.003 sec ( 0.463%) Dispersion ... 0 min, 0.003 sec ( 0.478%) classical contributions ... 0 min, 0.000 sec ( 0.054%) integral evaluation ... 0 min, 0.017 sec ( 2.862%) iterations ... 0 min, 0.516 sec ( 84.995%) molecular gradient ... 0 min, 0.065 sec ( 10.671%) printout ... 0 min, 0.003 sec ( 0.457%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -144.776709788967 Eh :: :: total w/o Gsasa/hb -144.738146352841 Eh :: :: gradient norm 0.084409822594 Eh/a0 :: :: HOMO-LUMO gap 2.019837079760 eV :: ::.................................................:: :: SCC energy -146.402663248053 Eh :: :: -> isotropic ES 0.103689782851 Eh :: :: -> anisotropic ES 0.031281155773 Eh :: :: -> anisotropic XC 0.085578551935 Eh :: :: -> dispersion -0.153796252273 Eh :: :: -> Gsolv -0.047401535772 Eh :: :: -> Gelec -0.008838099646 Eh :: :: -> Gsasa -0.043087315997 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.615477358593 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 339 : : ANC micro-cycles 20 : : degrees of freedom 333 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0116401496994136E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010133 0.010170 0.010312 0.010374 0.010474 0.010540 0.010606 0.010766 0.010806 0.010991 0.011060 Highest eigenvalues 1.342779 1.345270 1.359230 1.430876 1.436016 2.063986 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -146.4026632 -0.146403E+03 0.168E-04 2.02 0.0 T 2 -146.4026632 0.397577E-08 0.314E-04 2.02 30.0 T 3 -146.4026633 -0.513566E-08 0.103E-04 2.02 91.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.053 sec * total energy : -144.7767098 Eh change -0.2862805E-08 Eh gradient norm : 0.0844080 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3550882 α lambda -0.1585657E-01 maximum displ.: 0.1374905 α in ANC's #76, #138, #210, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -146.4771733 -0.146477E+03 0.193E-01 2.15 0.0 T 2 -146.4771816 -0.836033E-05 0.256E-01 2.16 1.0 T 3 -146.4774429 -0.261264E-03 0.872E-02 2.14 1.0 T 4 -146.4774503 -0.739459E-05 0.506E-02 2.15 1.0 T 5 -146.4774594 -0.908905E-05 0.333E-02 2.15 1.0 T 6 -146.4774719 -0.124826E-04 0.613E-03 2.15 1.5 T 7 -146.4774723 -0.453831E-06 0.585E-03 2.15 1.6 T 8 -146.4774726 -0.246969E-06 0.406E-03 2.15 2.3 T 9 -146.4774730 -0.436932E-06 0.247E-03 2.15 3.8 T 10 -146.4774731 -0.782612E-07 0.261E-03 2.15 3.6 T 11 -146.4774733 -0.222941E-06 0.169E-03 2.15 5.6 T 12 -146.4774734 -0.646269E-07 0.616E-04 2.15 15.3 T 13 -146.4774734 -0.544927E-08 0.403E-04 2.15 23.3 T SCC iter. ... 0 min, 0.391 sec gradient ... 0 min, 0.053 sec * total energy : -144.7875857 Eh change -0.1087593E-01 Eh gradient norm : 0.0366446 Eh/α predicted -0.8929263E-02 ( -17.90%) displ. norm : 0.3188908 α lambda -0.5143505E-02 maximum displ.: 0.1406829 α in ANC's #76, #39, #80, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -146.5203235 -0.146520E+03 0.162E-01 2.21 0.0 T 2 -146.5197460 0.577466E-03 0.234E-01 2.23 1.0 T 3 -146.5205891 -0.843099E-03 0.624E-02 2.21 1.0 T 4 -146.5206046 -0.154558E-04 0.501E-02 2.22 1.0 T 5 -146.5206424 -0.377783E-04 0.266E-02 2.22 1.0 T 6 -146.5206491 -0.670373E-05 0.593E-03 2.22 1.6 T 7 -146.5206489 0.204623E-06 0.560E-03 2.22 1.7 T 8 -146.5206496 -0.787034E-06 0.319E-03 2.22 2.9 T 9 -146.5206500 -0.385315E-06 0.195E-03 2.22 4.8 T 10 -146.5206501 -0.541084E-07 0.245E-03 2.22 3.8 T 11 -146.5206502 -0.149339E-06 0.982E-04 2.22 9.6 T 12 -146.5206503 -0.415071E-07 0.543E-04 2.22 17.3 T SCC iter. ... 0 min, 0.332 sec gradient ... 0 min, 0.050 sec * total energy : -144.7904898 Eh change -0.2904079E-02 Eh gradient norm : 0.0121244 Eh/α predicted -0.2833278E-02 ( -2.44%) displ. norm : 0.2551180 α lambda -0.1054982E-02 maximum displ.: 0.0939865 α in ANC's #6, #39, #42, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -146.5230808 -0.146523E+03 0.787E-02 2.21 0.0 T 2 -146.5230593 0.215244E-04 0.114E-01 2.21 1.0 T 3 -146.5231257 -0.664857E-04 0.302E-02 2.21 1.0 T 4 -146.5231279 -0.211960E-05 0.165E-02 2.21 1.0 T 5 -146.5231296 -0.174432E-05 0.136E-02 2.21 1.0 T 6 -146.5231307 -0.109641E-05 0.244E-03 2.21 3.9 T 7 -146.5231308 -0.627313E-07 0.188E-03 2.21 5.0 T 8 -146.5231308 -0.200208E-07 0.172E-03 2.21 5.5 T 9 -146.5231308 -0.632636E-07 0.959E-04 2.21 9.8 T 10 -146.5231309 -0.245225E-07 0.970E-04 2.21 9.7 T SCC iter. ... 0 min, 0.262 sec gradient ... 0 min, 0.054 sec * total energy : -144.7904054 Eh change 0.8439068E-04 Eh gradient norm : 0.0187362 Eh/α predicted -0.5618990E-03 (-765.83%) displ. norm : 0.2890688 α lambda -0.2059053E-02 maximum displ.: 0.1051901 α in ANC's #6, #36, #49, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -146.5211086 -0.146521E+03 0.122E-01 2.17 0.0 T 2 -146.5200583 0.105027E-02 0.205E-01 2.18 1.0 T 3 -146.5214123 -0.135403E-02 0.407E-02 2.18 1.0 T 4 -146.5214296 -0.172386E-04 0.448E-02 2.18 1.0 T 5 -146.5214376 -0.804935E-05 0.116E-02 2.18 1.0 T 6 -146.5214389 -0.129071E-05 0.350E-03 2.18 2.7 T 7 -146.5214389 -0.413047E-07 0.396E-03 2.18 2.4 T 8 -146.5214391 -0.137368E-06 0.153E-03 2.18 6.1 T 9 -146.5214391 -0.574927E-07 0.129E-03 2.18 7.3 T 10 -146.5214392 -0.171048E-07 0.109E-03 2.18 8.6 T 11 -146.5214392 -0.372543E-07 0.594E-04 2.18 15.8 T 12 -146.5214392 -0.119107E-07 0.373E-04 2.18 25.2 T SCC iter. ... 0 min, 0.320 sec gradient ... 0 min, 0.052 sec * total energy : -144.7911537 Eh change -0.7482455E-03 Eh gradient norm : 0.0138859 Eh/α predicted -0.1115557E-02 ( 49.09%) displ. norm : 0.1169535 α lambda -0.5486103E-03 maximum displ.: 0.0333280 α in ANC's #9, #56, #59, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -146.5185172 -0.146519E+03 0.507E-02 2.19 0.0 T 2 -146.5183689 0.148297E-03 0.912E-02 2.19 1.0 T 3 -146.5185648 -0.195898E-03 0.174E-02 2.19 1.0 T 4 -146.5185617 0.316680E-05 0.137E-02 2.19 1.0 T 5 -146.5185646 -0.296839E-05 0.615E-03 2.19 1.5 T 6 -146.5185658 -0.119173E-05 0.154E-03 2.19 6.1 T 7 -146.5185659 -0.423250E-07 0.134E-03 2.19 7.0 T 8 -146.5185659 -0.269667E-07 0.554E-04 2.19 17.0 T 9 -146.5185659 -0.592408E-08 0.464E-04 2.19 20.3 T SCC iter. ... 0 min, 0.243 sec gradient ... 0 min, 0.059 sec * total energy : -144.7914654 Eh change -0.3117217E-03 Eh gradient norm : 0.0045550 Eh/α predicted -0.2780601E-03 ( -10.80%) displ. norm : 0.1652680 α lambda -0.2200365E-03 maximum displ.: 0.0757524 α in ANC's #6, #5, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -146.5180322 -0.146518E+03 0.232E-02 2.20 0.0 T 2 -146.5179891 0.431432E-04 0.376E-02 2.19 1.0 T 3 -146.5180437 -0.545685E-04 0.104E-02 2.19 1.0 T 4 -146.5180429 0.777428E-06 0.111E-02 2.19 1.0 T 5 -146.5180445 -0.159005E-05 0.170E-03 2.19 5.5 T 6 -146.5180445 -0.203941E-07 0.909E-04 2.19 10.4 T 7 -146.5180445 0.194262E-09 0.594E-04 2.19 15.8 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.057 sec * total energy : -144.7916352 Eh change -0.1698213E-03 Eh gradient norm : 0.0025869 Eh/α predicted -0.1130244E-03 ( -33.45%) displ. norm : 0.3203074 α lambda -0.2676769E-03 maximum displ.: 0.1397955 α in ANC's #6, #9, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -146.5178646 -0.146518E+03 0.311E-02 2.20 0.0 T 2 -146.5178364 0.281504E-04 0.403E-02 2.20 1.0 T 3 -146.5178710 -0.345831E-04 0.169E-02 2.20 1.0 T 4 -146.5178727 -0.166211E-05 0.132E-02 2.20 1.0 T 5 -146.5178735 -0.859429E-06 0.272E-03 2.20 3.5 T 6 -146.5178737 -0.227591E-06 0.868E-04 2.20 10.8 T 7 -146.5178737 -0.380624E-09 0.925E-04 2.20 10.2 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.054 sec * total energy : -144.7918286 Eh change -0.1933816E-03 Eh gradient norm : 0.0041576 Eh/α predicted -0.1475703E-03 ( -23.69%) displ. norm : 0.2982718 α lambda -0.1716570E-03 maximum displ.: 0.1272978 α in ANC's #9, #6, #5, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -146.5189128 -0.146519E+03 0.356E-02 2.20 0.0 T 2 -146.5188996 0.131286E-04 0.534E-02 2.20 1.0 T 3 -146.5189175 -0.178329E-04 0.149E-02 2.20 1.0 T 4 -146.5189171 0.372440E-06 0.146E-02 2.20 1.0 T 5 -146.5189181 -0.102351E-05 0.218E-03 2.20 4.3 T 6 -146.5189182 -0.647756E-07 0.851E-04 2.20 11.1 T 7 -146.5189182 -0.974381E-09 0.845E-04 2.20 11.1 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.054 sec * total energy : -144.7919567 Eh change -0.1281308E-03 Eh gradient norm : 0.0035206 Eh/α predicted -0.9346668E-04 ( -27.05%) displ. norm : 0.2716962 α lambda -0.1362377E-03 maximum displ.: 0.1263247 α in ANC's #9, #5, #6, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -146.5204039 -0.146520E+03 0.234E-02 2.21 0.0 T 2 -146.5204038 0.880843E-07 0.148E-02 2.21 1.0 T 3 -146.5203946 0.919221E-05 0.201E-02 2.21 1.0 T 4 -146.5204046 -0.100359E-04 0.430E-03 2.21 2.2 T 5 -146.5204050 -0.315633E-06 0.237E-03 2.21 4.0 T 6 -146.5204050 -0.279873E-07 0.693E-04 2.21 13.6 T 7 -146.5204050 -0.685984E-08 0.698E-04 2.21 13.5 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.046 sec * total energy : -144.7920627 Eh change -0.1059939E-03 Eh gradient norm : 0.0024468 Eh/α predicted -0.7315198E-04 ( -30.98%) displ. norm : 0.2801046 α lambda -0.1314265E-03 maximum displ.: 0.1357148 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -146.5214164 -0.146521E+03 0.256E-02 2.21 0.0 T 2 -146.5214147 0.164541E-05 0.221E-02 2.21 1.0 T 3 -146.5214153 -0.617892E-06 0.178E-02 2.21 1.0 T 4 -146.5214175 -0.222628E-05 0.757E-03 2.21 1.2 T 5 -146.5214180 -0.463353E-06 0.232E-03 2.21 4.1 T 6 -146.5214181 -0.494687E-07 0.877E-04 2.21 10.7 T 7 -146.5214181 -0.117184E-07 0.887E-04 2.21 10.6 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.051 sec * total energy : -144.7921645 Eh change -0.1017805E-03 Eh gradient norm : 0.0023466 Eh/α predicted -0.7086953E-04 ( -30.37%) displ. norm : 0.2933741 α lambda -0.1203083E-03 maximum displ.: 0.1450667 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -146.5215190 -0.146522E+03 0.405E-02 2.21 0.0 T 2 -146.5215070 0.120161E-04 0.689E-02 2.21 1.0 T 3 -146.5215232 -0.162595E-04 0.139E-02 2.21 1.0 T 4 -146.5215228 0.422259E-06 0.106E-02 2.21 1.0 T 5 -146.5215235 -0.727358E-06 0.212E-03 2.21 4.4 T 6 -146.5215236 -0.507574E-07 0.931E-04 2.21 10.1 T 7 -146.5215236 -0.491940E-08 0.115E-03 2.21 8.2 T 8 -146.5215236 -0.169778E-07 0.513E-04 2.21 18.3 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.052 sec * total energy : -144.7922560 Eh change -0.9150183E-04 Eh gradient norm : 0.0032310 Eh/α predicted -0.6533191E-04 ( -28.60%) displ. norm : 0.2818316 α lambda -0.1015956E-03 maximum displ.: 0.1401846 α in ANC's #9, #5, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -146.5206834 -0.146521E+03 0.347E-02 2.22 0.0 T 2 -146.5206759 0.754052E-05 0.557E-02 2.22 1.0 T 3 -146.5206864 -0.105276E-04 0.131E-02 2.22 1.0 T 4 -146.5206861 0.251387E-06 0.828E-03 2.22 1.1 T 5 -146.5206866 -0.498967E-06 0.224E-03 2.22 4.2 T 6 -146.5206867 -0.542987E-07 0.664E-04 2.22 14.2 T 7 -146.5206867 -0.921943E-09 0.866E-04 2.22 10.9 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.053 sec * total energy : -144.7923331 Eh change -0.7712591E-04 Eh gradient norm : 0.0025456 Eh/α predicted -0.5483705E-04 ( -28.90%) displ. norm : 0.2682734 α lambda -0.8688963E-04 maximum displ.: 0.1346615 α in ANC's #5, #9, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -146.5198405 -0.146520E+03 0.552E-02 2.22 0.0 T 2 -146.5198056 0.349297E-04 0.108E-01 2.22 1.0 T 3 -146.5198518 -0.461719E-04 0.130E-02 2.22 1.0 T 4 -146.5198506 0.114338E-05 0.165E-02 2.22 1.0 T 5 -146.5198521 -0.146928E-05 0.178E-03 2.22 5.3 T 6 -146.5198521 -0.347068E-07 0.893E-04 2.22 10.5 T 7 -146.5198521 -0.257626E-08 0.105E-03 2.22 9.0 T 8 -146.5198521 -0.827441E-08 0.278E-04 2.22 33.8 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.051 sec * total energy : -144.7924003 Eh change -0.6714296E-04 Eh gradient norm : 0.0017053 Eh/α predicted -0.4657673E-04 ( -30.63%) displ. norm : 0.4176534 α lambda -0.8333248E-04 maximum displ.: 0.2161959 α in ANC's #5, #9, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -146.5184330 -0.146518E+03 0.700E-02 2.22 0.0 T 2 -146.5183788 0.541803E-04 0.132E-01 2.23 1.0 T 3 -146.5184521 -0.733014E-04 0.192E-02 2.23 1.0 T 4 -146.5184502 0.196549E-05 0.221E-02 2.23 1.0 T 5 -146.5184527 -0.249899E-05 0.351E-03 2.23 2.7 T 6 -146.5184528 -0.150549E-06 0.123E-03 2.23 7.6 T 7 -146.5184528 0.128404E-08 0.167E-03 2.23 5.6 T 8 -146.5184528 -0.230954E-07 0.525E-04 2.23 17.9 T 9 -146.5184528 -0.508200E-08 0.379E-04 2.23 24.8 T SCC iter. ... 0 min, 0.230 sec gradient ... 0 min, 0.047 sec * total energy : -144.7924855 Eh change -0.8522573E-04 Eh gradient norm : 0.0031671 Eh/α predicted -0.4490077E-04 ( -47.32%) displ. norm : 0.2012982 α lambda -0.6523979E-04 maximum displ.: 0.1090146 α in ANC's #5, #9, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -146.5187697 -0.146519E+03 0.238E-02 2.23 0.0 T 2 -146.5187662 0.347879E-05 0.355E-02 2.23 1.0 T 3 -146.5187714 -0.521679E-05 0.965E-03 2.23 1.0 T 4 -146.5187714 0.185621E-07 0.484E-03 2.23 1.9 T 5 -146.5187716 -0.140274E-06 0.205E-03 2.23 4.6 T 6 -146.5187716 -0.312575E-07 0.438E-04 2.23 21.5 T 7 -146.5187716 0.253777E-09 0.516E-04 2.23 18.2 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.052 sec * total energy : -144.7925430 Eh change -0.5755243E-04 Eh gradient norm : 0.0028623 Eh/α predicted -0.3394227E-04 ( -41.02%) displ. norm : 0.3707695 α lambda -0.1294302E-03 maximum displ.: 0.2000736 α in ANC's #5, #9, #12, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -146.5195669 -0.146520E+03 0.393E-02 2.23 0.0 T 2 -146.5195610 0.585335E-05 0.444E-02 2.24 1.0 T 3 -146.5195691 -0.804839E-05 0.218E-02 2.23 1.0 T 4 -146.5195698 -0.741836E-06 0.752E-03 2.23 1.3 T 5 -146.5195705 -0.665009E-06 0.255E-03 2.24 3.7 T 6 -146.5195705 -0.704290E-07 0.697E-04 2.24 13.5 T 7 -146.5195705 -0.237821E-08 0.723E-04 2.24 13.0 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.052 sec * total energy : -144.7926414 Eh change -0.9841328E-04 Eh gradient norm : 0.0022908 Eh/α predicted -0.7361460E-04 ( -25.20%) displ. norm : 0.3635033 α lambda -0.8567452E-04 maximum displ.: 0.2034396 α in ANC's #5, #9, #12, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -146.5196712 -0.146520E+03 0.380E-02 2.24 0.0 T 2 -146.5196644 0.681019E-05 0.372E-02 2.24 1.0 T 3 -146.5196706 -0.620684E-05 0.244E-02 2.24 1.0 T 4 -146.5196738 -0.320534E-05 0.981E-03 2.24 1.0 T 5 -146.5196746 -0.796433E-06 0.291E-03 2.24 3.2 T 6 -146.5196747 -0.770961E-07 0.771E-04 2.24 12.2 T 7 -146.5196747 -0.470069E-08 0.850E-04 2.24 11.1 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.052 sec * total energy : -144.7927060 Eh change -0.6455424E-04 Eh gradient norm : 0.0019918 Eh/α predicted -0.4850120E-04 ( -24.87%) displ. norm : 0.3952706 α lambda -0.5526045E-04 maximum displ.: 0.2317705 α in ANC's #5, #9, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -146.5201573 -0.146520E+03 0.391E-02 2.24 0.0 T 2 -146.5201473 0.991873E-05 0.331E-02 2.24 1.0 T 3 -146.5201442 0.311767E-05 0.328E-02 2.24 1.0 T 4 -146.5201604 -0.161604E-04 0.108E-02 2.24 1.0 T 5 -146.5201615 -0.106976E-05 0.339E-03 2.24 2.8 T 6 -146.5201616 -0.158254E-06 0.103E-03 2.24 9.1 T 7 -146.5201616 -0.759454E-08 0.117E-03 2.24 8.1 T 8 -146.5201616 -0.161396E-07 0.565E-04 2.24 16.6 T 9 -146.5201617 -0.830326E-08 0.482E-04 2.24 19.5 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.051 sec * total energy : -144.7927655 Eh change -0.5953475E-04 Eh gradient norm : 0.0017090 Eh/α predicted -0.2955324E-04 ( -50.36%) displ. norm : 0.2223930 α lambda -0.3884736E-04 maximum displ.: 0.1412154 α in ANC's #5, #9, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -146.5207318 -0.146521E+03 0.246E-02 2.24 0.0 T 2 -146.5207239 0.784940E-05 0.324E-02 2.24 1.0 T 3 -146.5207345 -0.105289E-04 0.124E-02 2.24 1.0 T 4 -146.5207346 -0.139491E-06 0.118E-02 2.24 1.0 T 5 -146.5207351 -0.439343E-06 0.307E-03 2.24 3.1 T 6 -146.5207352 -0.135383E-06 0.754E-04 2.24 12.5 T 7 -146.5207352 -0.313688E-08 0.630E-04 2.24 14.9 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.050 sec * total energy : -144.7928111 Eh change -0.4555846E-04 Eh gradient norm : 0.0016598 Eh/α predicted -0.1985420E-04 ( -56.42%) displ. norm : 0.2296330 α lambda -0.3643284E-04 maximum displ.: 0.1496569 α in ANC's #5, #4, #9, ... * RMSD in coord.: 0.4009257 α energy gain -0.1610131E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0082057239817784E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010151 0.010159 0.010234 0.010371 0.010395 0.010485 0.010603 0.010730 0.010919 0.011030 0.011204 Highest eigenvalues 1.410878 1.414005 1.436230 1.496439 1.500880 2.212664 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -146.5200910 -0.146520E+03 0.261E-02 2.24 0.0 T 2 -146.5200850 0.599363E-05 0.374E-02 2.24 1.0 T 3 -146.5200932 -0.820081E-05 0.117E-02 2.24 1.0 T 4 -146.5200929 0.280656E-06 0.113E-02 2.24 1.0 T 5 -146.5200935 -0.535599E-06 0.215E-03 2.24 4.4 T 6 -146.5200935 -0.687077E-07 0.611E-04 2.24 15.4 T 7 -146.5200935 -0.139576E-08 0.606E-04 2.24 15.5 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.047 sec * total energy : -144.7928502 Eh change -0.3910326E-04 Eh gradient norm : 0.0013807 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0424202 α lambda -0.1306960E-04 maximum displ.: 0.0281729 α in ANC's #5, #3, #18, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -146.5202020 -0.146520E+03 0.110E-02 2.24 0.0 T 2 -146.5202012 0.784251E-06 0.172E-02 2.24 1.0 T 3 -146.5202024 -0.116578E-05 0.411E-03 2.24 2.3 T 4 -146.5202024 0.227665E-07 0.295E-03 2.24 3.2 T 5 -146.5202024 -0.639677E-07 0.682E-04 2.24 13.8 T 6 -146.5202024 -0.526086E-08 0.306E-04 2.24 30.8 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.052 sec * total energy : -144.7928627 Eh change -0.1250699E-04 Eh gradient norm : 0.0010353 Eh/α predicted -0.6555963E-05 ( -47.58%) displ. norm : 0.1057040 α lambda -0.2453740E-04 maximum displ.: 0.0661311 α in ANC's #5, #3, #18, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -146.5201919 -0.146520E+03 0.184E-02 2.23 0.0 T 2 -146.5201864 0.552732E-05 0.211E-02 2.23 1.0 T 3 -146.5201942 -0.780057E-05 0.112E-02 2.23 1.0 T 4 -146.5201955 -0.130771E-05 0.656E-03 2.23 1.4 T 5 -146.5201958 -0.259058E-06 0.349E-03 2.23 2.7 T 6 -146.5201959 -0.112136E-06 0.725E-04 2.23 13.0 T 7 -146.5201959 -0.234829E-08 0.896E-04 2.23 10.5 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.053 sec * total energy : -144.7928443 Eh change 0.1837354E-04 Eh gradient norm : 0.0044320 Eh/α predicted -0.1232982E-04 (-167.11%) displ. norm : 0.0509528 α lambda -0.6124189E-04 maximum displ.: 0.0297337 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -146.5201575 -0.146520E+03 0.154E-02 2.24 0.0 T 2 -146.5201553 0.212385E-05 0.265E-02 2.24 1.0 T 3 -146.5201585 -0.316655E-05 0.492E-03 2.24 1.9 T 4 -146.5201585 0.282199E-07 0.508E-03 2.24 1.9 T 5 -146.5201586 -0.103129E-06 0.118E-03 2.24 8.0 T 6 -146.5201586 -0.130998E-07 0.509E-04 2.24 18.5 T 7 -146.5201586 -0.138402E-08 0.497E-04 2.24 18.9 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.046 sec * total energy : -144.7928859 Eh change -0.4157205E-04 Eh gradient norm : 0.0021895 Eh/α predicted -0.3070531E-04 ( -26.14%) displ. norm : 0.0545475 α lambda -0.2527773E-04 maximum displ.: 0.0354250 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -146.5200874 -0.146520E+03 0.671E-03 2.24 0.0 T 2 -146.5200873 0.114277E-06 0.542E-03 2.24 1.7 T 3 -146.5200872 0.105318E-06 0.587E-03 2.24 1.6 T 4 -146.5200876 -0.415701E-06 0.190E-03 2.24 4.9 T 5 -146.5200876 -0.337197E-07 0.918E-04 2.24 10.3 T 6 -146.5200876 -0.624524E-08 0.245E-04 2.24 38.4 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.051 sec * total energy : -144.7929028 Eh change -0.1685355E-04 Eh gradient norm : 0.0012371 Eh/α predicted -0.1268039E-04 ( -24.76%) displ. norm : 0.0991002 α lambda -0.1376674E-04 maximum displ.: 0.0644476 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -146.5200478 -0.146520E+03 0.860E-03 2.24 0.0 T 2 -146.5200475 0.267803E-06 0.651E-03 2.24 1.4 T 3 -146.5200469 0.647999E-06 0.721E-03 2.24 1.3 T 4 -146.5200480 -0.108476E-05 0.213E-03 2.24 4.4 T 5 -146.5200480 -0.309128E-07 0.824E-04 2.24 11.4 T 6 -146.5200480 -0.773159E-08 0.195E-04 2.24 48.1 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.051 sec * total energy : -144.7929187 Eh change -0.1592315E-04 Eh gradient norm : 0.0014506 Eh/α predicted -0.6914496E-05 ( -56.58%) displ. norm : 0.1380360 α lambda -0.1808594E-04 maximum displ.: 0.0865121 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -146.5200705 -0.146520E+03 0.133E-02 2.24 0.0 T 2 -146.5200687 0.181228E-05 0.180E-02 2.24 1.0 T 3 -146.5200711 -0.235050E-05 0.647E-03 2.24 1.5 T 4 -146.5200711 0.304618E-08 0.592E-03 2.24 1.6 T 5 -146.5200712 -0.123860E-06 0.804E-04 2.24 11.7 T 6 -146.5200712 -0.904993E-08 0.392E-04 2.24 24.0 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.051 sec * total energy : -144.7929417 Eh change -0.2305855E-04 Eh gradient norm : 0.0012587 Eh/α predicted -0.9119882E-05 ( -60.45%) displ. norm : 0.2322078 α lambda -0.2487301E-04 maximum displ.: 0.1419100 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -146.5199007 -0.146520E+03 0.184E-02 2.24 0.0 T 2 -146.5198989 0.179071E-05 0.138E-02 2.24 1.0 T 3 -146.5198944 0.449284E-05 0.166E-02 2.24 1.0 T 4 -146.5199014 -0.693741E-05 0.510E-03 2.24 1.8 T 5 -146.5199015 -0.118025E-06 0.935E-04 2.24 10.1 T 6 -146.5199015 -0.601545E-08 0.468E-04 2.24 20.1 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.056 sec * total energy : -144.7929719 Eh change -0.3018316E-04 Eh gradient norm : 0.0008953 Eh/α predicted -0.1273521E-04 ( -57.81%) displ. norm : 0.3035404 α lambda -0.2544066E-04 maximum displ.: 0.1843479 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -146.5196997 -0.146520E+03 0.254E-02 2.23 0.0 T 2 -146.5196941 0.557030E-05 0.279E-02 2.23 1.0 T 3 -146.5197001 -0.601718E-05 0.153E-02 2.23 1.0 T 4 -146.5197012 -0.103878E-05 0.120E-02 2.23 1.0 T 5 -146.5197017 -0.510023E-06 0.113E-03 2.23 8.3 T 6 -146.5197017 -0.141492E-07 0.748E-04 2.23 12.6 T 7 -146.5197017 -0.255289E-08 0.438E-04 2.23 21.5 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.052 sec * total energy : -144.7930017 Eh change -0.2980944E-04 Eh gradient norm : 0.0010078 Eh/α predicted -0.1324608E-04 ( -55.56%) displ. norm : 0.3427629 α lambda -0.2422076E-04 maximum displ.: 0.2073094 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -146.5195241 -0.146520E+03 0.247E-02 2.23 0.0 T 2 -146.5195222 0.195605E-05 0.186E-02 2.23 1.0 T 3 -146.5195184 0.375898E-05 0.200E-02 2.23 1.0 T 4 -146.5195248 -0.645482E-05 0.469E-03 2.23 2.0 T 5 -146.5195251 -0.295148E-06 0.142E-03 2.23 6.6 T 6 -146.5195252 -0.228478E-07 0.441E-04 2.23 21.3 T 7 -146.5195252 0.574084E-08 0.424E-04 2.23 22.2 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.053 sec * total energy : -144.7930301 Eh change -0.2835365E-04 Eh gradient norm : 0.0010837 Eh/α predicted -0.1274332E-04 ( -55.06%) displ. norm : 0.3313874 α lambda -0.2171566E-04 maximum displ.: 0.1999566 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -146.5197475 -0.146520E+03 0.226E-02 2.23 0.0 T 2 -146.5197455 0.195135E-05 0.145E-02 2.22 1.0 T 3 -146.5197205 0.249671E-04 0.213E-02 2.23 1.0 T 4 -146.5197483 -0.277517E-04 0.610E-03 2.23 1.5 T 5 -146.5197484 -0.127727E-06 0.132E-03 2.23 7.1 T 6 -146.5197485 -0.493669E-07 0.509E-04 2.23 18.5 T 7 -146.5197485 0.104461E-07 0.604E-04 2.23 15.6 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.051 sec * total energy : -144.7930565 Eh change -0.2639959E-04 Eh gradient norm : 0.0008332 Eh/α predicted -0.1138997E-04 ( -56.86%) displ. norm : 0.3630933 α lambda -0.2353049E-04 maximum displ.: 0.2154034 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -146.5199232 -0.146520E+03 0.260E-02 2.22 0.0 T 2 -146.5199225 0.713423E-06 0.190E-02 2.22 1.0 T 3 -146.5199198 0.264388E-05 0.215E-02 2.22 1.0 T 4 -146.5199239 -0.404697E-05 0.271E-03 2.22 3.5 T 5 -146.5199240 -0.162833E-06 0.163E-03 2.22 5.8 T 6 -146.5199240 -0.192014E-07 0.556E-04 2.22 16.9 T 7 -146.5199240 -0.377028E-08 0.386E-04 2.22 24.4 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.054 sec * total energy : -144.7930828 Eh change -0.2629836E-04 Eh gradient norm : 0.0006627 Eh/α predicted -0.1245537E-04 ( -52.64%) displ. norm : 0.3188672 α lambda -0.1947740E-04 maximum displ.: 0.1802559 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -146.5201117 -0.146520E+03 0.252E-02 2.22 0.0 T 2 -146.5201115 0.176784E-06 0.195E-02 2.22 1.0 T 3 -146.5201111 0.435211E-06 0.197E-02 2.22 1.0 T 4 -146.5201122 -0.112667E-05 0.212E-03 2.22 4.4 T 5 -146.5201122 -0.370181E-07 0.135E-03 2.22 7.0 T 6 -146.5201122 -0.924007E-08 0.426E-04 2.22 22.1 T 7 -146.5201122 -0.184622E-08 0.388E-04 2.22 24.2 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.046 sec * total energy : -144.7931027 Eh change -0.1992154E-04 Eh gradient norm : 0.0007544 Eh/α predicted -0.1017910E-04 ( -48.90%) displ. norm : 0.2152507 α lambda -0.1328528E-04 maximum displ.: 0.1060451 α in ANC's #5, #3, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -146.5204155 -0.146520E+03 0.203E-02 2.22 0.0 T 2 -146.5204152 0.209185E-06 0.161E-02 2.22 1.0 T 3 -146.5204151 0.198637E-06 0.158E-02 2.22 1.0 T 4 -146.5204157 -0.691020E-06 0.198E-03 2.22 4.7 T 5 -146.5204158 -0.189798E-07 0.766E-04 2.22 12.3 T 6 -146.5204158 -0.336513E-08 0.310E-04 2.22 30.3 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.048 sec * total energy : -144.7931168 Eh change -0.1407820E-04 Eh gradient norm : 0.0006811 Eh/α predicted -0.6781620E-05 ( -51.83%) displ. norm : 0.1587664 α lambda -0.1107783E-04 maximum displ.: 0.0624243 α in ANC's #3, #8, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -146.5203530 -0.146520E+03 0.170E-02 2.22 0.0 T 2 -146.5203529 0.130777E-06 0.116E-02 2.22 1.0 T 3 -146.5203516 0.129832E-05 0.156E-02 2.22 1.0 T 4 -146.5203531 -0.156395E-05 0.209E-03 2.22 4.5 T 5 -146.5203532 -0.357341E-07 0.501E-04 2.22 18.8 T 6 -146.5203532 -0.305366E-08 0.272E-04 2.22 34.6 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.053 sec * total energy : -144.7931290 Eh change -0.1221443E-04 Eh gradient norm : 0.0005969 Eh/α predicted -0.5604496E-05 ( -54.12%) displ. norm : 0.1272844 α lambda -0.1123457E-04 maximum displ.: 0.0534965 α in ANC's #18, #8, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -146.5204885 -0.146520E+03 0.146E-02 2.22 0.0 T 2 -146.5204885 -0.472810E-07 0.954E-03 2.22 1.0 T 3 -146.5204880 0.535038E-06 0.133E-02 2.22 1.0 T 4 -146.5204886 -0.607724E-06 0.137E-03 2.22 6.8 T 5 -146.5204886 -0.342979E-07 0.119E-03 2.22 7.9 T 6 -146.5204886 -0.878123E-08 0.313E-04 2.22 30.0 T 7 -146.5204886 -0.151550E-08 0.331E-04 2.22 28.5 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.055 sec * total energy : -144.7931414 Eh change -0.1240587E-04 Eh gradient norm : 0.0006484 Eh/α predicted -0.5659969E-05 ( -54.38%) displ. norm : 0.1347654 α lambda -0.1059516E-04 maximum displ.: 0.0529887 α in ANC's #6, #8, #18, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -146.5199039 -0.146520E+03 0.156E-02 2.22 0.0 T 2 -146.5199031 0.841849E-06 0.193E-02 2.22 1.0 T 3 -146.5199042 -0.118810E-05 0.815E-03 2.22 1.2 T 4 -146.5199043 -0.248738E-07 0.360E-03 2.22 2.6 T 5 -146.5199044 -0.102327E-06 0.930E-04 2.22 10.1 T 6 -146.5199044 -0.115943E-07 0.305E-04 2.22 30.8 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.051 sec * total energy : -144.7931522 Eh change -0.1082622E-04 Eh gradient norm : 0.0006321 Eh/α predicted -0.5341623E-05 ( -50.66%) displ. norm : 0.1001161 α lambda -0.6818310E-05 maximum displ.: 0.0420663 α in ANC's #6, #8, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -146.5197759 -0.146520E+03 0.999E-03 2.22 0.0 T 2 -146.5197757 0.150458E-06 0.653E-03 2.22 1.4 T 3 -146.5197736 0.208100E-05 0.884E-03 2.22 1.1 T 4 -146.5197760 -0.231345E-05 0.305E-03 2.22 3.1 T 5 -146.5197760 -0.726474E-07 0.673E-04 2.22 14.0 T 6 -146.5197760 -0.453781E-08 0.227E-04 2.22 41.5 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.048 sec * total energy : -144.7931596 Eh change -0.7399831E-05 Eh gradient norm : 0.0005240 Eh/α predicted -0.3427708E-05 ( -53.68%) displ. norm : 0.0872203 α lambda -0.5957588E-05 maximum displ.: 0.0440535 α in ANC's #8, #6, #16, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -146.5199585 -0.146520E+03 0.978E-03 2.22 0.0 T 2 -146.5199580 0.452276E-06 0.121E-02 2.22 1.0 T 3 -146.5199586 -0.596409E-06 0.511E-03 2.22 1.8 T 4 -146.5199586 0.373919E-08 0.411E-03 2.22 2.3 T 5 -146.5199587 -0.689917E-07 0.436E-04 2.22 21.6 T 6 -146.5199587 -0.244577E-08 0.295E-04 2.22 31.9 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.056 sec * total energy : -144.7931660 Eh change -0.6340754E-05 Eh gradient norm : 0.0003450 Eh/α predicted -0.2992829E-05 ( -52.80%) displ. norm : 0.0928030 α lambda -0.4305053E-05 maximum displ.: 0.0451456 α in ANC's #8, #3, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -146.5199137 -0.146520E+03 0.810E-03 2.22 0.0 T 2 -146.5199134 0.318069E-06 0.627E-03 2.22 1.5 T 3 -146.5199130 0.308133E-06 0.592E-03 2.22 1.6 T 4 -146.5199137 -0.656234E-06 0.235E-03 2.22 4.0 T 5 -146.5199138 -0.144676E-06 0.549E-04 2.22 17.1 T 6 -146.5199139 -0.212373E-08 0.309E-04 2.22 30.5 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.054 sec * total energy : -144.7931704 Eh change -0.4380958E-05 Eh gradient norm : 0.0003778 Eh/α predicted -0.2164509E-05 ( -50.59%) displ. norm : 0.0932039 α lambda -0.2807705E-05 maximum displ.: 0.0470824 α in ANC's #3, #8, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 40 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0164606 Eh -10.3292 kcal/mol total RMSD : 0.5366096 a0 0.2840 Å total power (kW/mol): -1.0804301 (step) -3.8050 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.358 sec optimizer setup ... 0 min, 0.001 sec ( 0.008%) model hessian ... 0 min, 0.379 sec ( 3.338%) ANC generation ... 0 min, 0.040 sec ( 0.351%) coordinate transformation ... 0 min, 0.005 sec ( 0.040%) single point calculation ... 0 min, 10.882 sec ( 95.807%) optimization log ... 0 min, 0.022 sec ( 0.194%) hessian update ... 0 min, 0.010 sec ( 0.086%) rational function ... 0 min, 0.013 sec ( 0.117%) ================ final structure: ================ 113 xtb: 6.5.1 (b24c23e) N -2.74952069094342 -3.61514393096440 2.60639528976737 C -2.08582640757972 -4.56184610080317 1.72470612716574 C -2.35304917305596 -5.99677620545275 2.16396695286357 N -3.73491092864600 -6.11030819436612 2.59166893356192 C -4.64761280530199 -6.04073398068397 1.46768775391259 C -6.03508469616803 -5.65571408024436 1.96242027797802 N -5.95769586904177 -4.63688212440354 2.99757555060029 Mo -4.11327533156494 -4.43963193221155 3.86490540463046 N -3.18452114783332 -5.70463355850188 5.09193842228194 C -3.24409633456426 -7.10872925619345 4.75431605928170 C -3.96192141094565 -7.28835813541429 3.41171474911201 H -3.78412728122021 -7.69565392168323 5.52069374910791 H -2.23798555902590 -7.55454208432151 4.67217546452813 H -5.03757759543237 -7.37816657416517 3.58544825799476 H -3.61526989866321 -8.20669515676315 2.90753142942868 H -6.59326539055206 -5.30057982339209 1.08345869954621 H -6.56264865711766 -6.55956232776285 2.31981573391289 H -4.29652016192896 -5.25660683264474 0.79194623359981 H -4.68388418863190 -6.99232270874305 0.90954168346564 H -0.99499803676386 -4.43194394282429 1.73168993824407 H -2.40335512578862 -4.42947959701549 0.67398700123721 H -1.71271621286771 -6.21860935326671 3.01974681463501 H -2.11475702821169 -6.70545001321556 1.35249648031306 C -2.50322705149256 -2.22861409902685 2.18971219894586 C -1.02289886933184 -1.94247079445134 1.82892474579825 C -0.00218763237207 -2.24923393221269 2.92439890138123 C 1.41211829464275 -1.91231967285677 2.44687541539615 C 2.49077589649076 -2.41763292935938 3.38894624206500 Cl 2.62184617182029 -4.20649746150015 3.30840484020518 C -2.95472220469182 -1.27001385148739 3.29965850359523 C -2.95847130603801 0.20415902675604 2.90430543311415 C -3.87613347783164 0.42462738950784 1.70717397779920 C -3.44330569758420 -0.45845877491140 0.54321305541659 C -3.38844927925976 -1.92986800001301 0.94664687228945 C -7.29304161998666 -4.30883123254657 3.49650292282631 C -7.80297395729571 -5.43497954518933 4.45185087183708 C -6.84010687670190 -5.72379919306528 5.59874032169690 C -6.97351887619027 -7.13937300034293 6.16329241134240 C -8.30868855410292 -7.33744358545559 6.86290602541193 Cl -8.40897189159059 -8.98210531312015 7.57478851317083 C -7.31157539929011 -2.98268875452428 4.27420862839949 C -6.97989192837373 -1.79770807901265 3.37329297757733 C -7.99817298123588 -1.66666611243925 2.24740019492409 C -8.04652097521939 -2.96900887651144 1.45771986104319 C -8.36838488501320 -4.13329251247221 2.39076871561428 C -2.55097690662812 -5.37634332064208 6.37627457225803 C -3.68638540126100 -5.29185825804674 7.42910210736740 C -3.31998569275536 -4.79035158809497 8.82337999655393 C -4.56318173204945 -4.69617255091023 9.70830650864205 C -4.25028080974542 -4.18072496603942 11.10226450730812 Cl -3.21823328589879 -5.33502794714001 12.01006568170160 C -1.48754312620130 -6.39967115943237 6.83480093324010 C -0.19165985979416 -6.22715561826993 6.04726410646852 C 0.50317569782955 -4.92149813695862 6.44985027023197 C -0.51693131929467 -3.89616315796041 6.95407338328606 C -1.84030658330296 -4.01150162396329 6.20352638175761 H -0.75594663892603 -2.49161870189197 0.92299038167701 H -0.93903927402882 -0.88529839928525 1.58186071124554 H -0.04837096121876 -3.30159607434837 3.20695653398772 H -0.22661534521509 -1.66366579169209 3.81582860718703 H 1.58042010312036 -2.33795361485903 1.45486080448824 H 1.52060925785297 -0.82819355715879 2.36633890038570 H 2.26852983243176 -2.17040672043426 4.42623173809297 H 3.47359467361625 -2.03495779116514 3.11530990681151 H -3.97432338966052 -1.55015596861220 3.54961997289639 H -2.34693471775492 -1.42873614277698 4.19038187622151 H -1.95242344088059 0.55487487783246 2.66911654547703 H -3.31424763971986 0.79197657515678 3.75378964139172 H -3.85890732719008 1.47413719440050 1.40408107724802 H -4.90037872924144 0.17297326435899 1.99018812270249 H -2.46431001158250 -0.13558934179711 0.18369274957648 H -4.14666835865351 -0.34594309968425 -0.28652697585911 H -3.03220716249496 -2.50603967076421 0.08884324296353 H -4.39869870924020 -2.27908193131620 1.19111917199245 H -8.77721446794659 -5.13594855900907 4.84034613276011 H -7.95485325032111 -6.34556093337266 3.86672886836516 H -6.99718044147014 -5.00615822073884 6.40564262059645 H -5.80849806911559 -5.57712865652653 5.22248458080923 H -6.17107310494961 -7.31759357967574 6.88151628027950 H -6.87689538514709 -7.87684036383458 5.36269736110486 H -9.14479535940309 -7.25291763543205 6.17133144579377 H -8.43189044502152 -6.63517964008606 7.68661648716114 H -6.60624337965400 -3.04067024667840 5.09641516567270 H -8.31110186802075 -2.84537433513160 4.69501637039785 H -6.95307921438874 -0.87731446886716 3.96255606428939 H -5.98766519940753 -1.96892749770354 2.94676839124230 H -7.73002414169296 -0.83718293084164 1.58916563314412 H -8.98533159156344 -1.45613279365639 2.66717911391148 H -7.07578438416869 -3.12884889480101 0.98333381634019 H -8.80333546228349 -2.90781335505124 0.67132362825465 H -8.51322297398015 -5.05368353536756 1.82347060433324 H -9.31734089394974 -3.92280348533609 2.88998584879104 H -4.43438751228392 -4.61512130284935 7.01098849324400 H -4.13177040131790 -6.28724302217115 7.52108719838740 H -2.60581843168399 -5.46180570172534 9.30225058068416 H -2.87007265936957 -3.80075554266835 8.74865858755513 H -5.04120665914203 -5.67519360549038 9.78275902721121 H -5.27463969152414 -4.00248713859701 9.25481674751158 H -3.69711811924820 -3.24293505012855 11.06368495837597 H -5.15518175274281 -4.05783536890738 11.69655715389597 H -1.86160746447639 -7.42069385774331 6.75999556750334 H -1.26934255560284 -6.22912597715919 7.88810469672951 H -0.41802747498638 -6.20115983851291 4.97925506048964 H 0.47380700821587 -7.07651271887981 6.22038687589863 H 1.23959678588359 -5.11574607790775 7.23307718205782 H 1.04114045515044 -4.52306914098793 5.58940283421618 H -0.11948468723500 -2.88746848120218 6.82434189343783 H -0.68248741370417 -4.03819581049664 8.02243378071596 H -2.51384948603870 -3.21646869223380 6.51833453260565 H -1.65926336867120 -3.87498658048844 5.13231740168553 N -4.40296686019793 -3.13280545535585 4.99049865678597 N -4.49464605838717 -2.31202556084945 5.90827247710804 H -5.11848812976909 -1.51955958277206 5.76347878633026 Bond Distances (Angstroems) --------------------------- N1-C2=1.4540 N1-Mo8=2.0306 N1-C24=1.4686 C2-N1=1.4540 C2-C3=1.5243 C2-H20=1.0986 C2-H21=1.1056 C3-C2=1.5243 C3-N4=1.4510 C3-H22=1.0916 C3-H23=1.1034 N4-C3=1.4510 N4-C5=1.4496 N4-Mo8=2.1344 N4-C11=1.4532 C5-N4=1.4496 C5-C6=1.5225 C5-H18=1.0930 C5-H19=1.1038 C6-C5=1.5225 C6-N7=1.4545 C6-H16=1.1001 C6-H17=1.1059 N7-C6=1.4545 N7-Mo8=2.0477 N7-C35=1.4628 Mo8-N1=2.0306 Mo8-N4=2.1344 Mo8-N7=2.0477 Mo8-N9=1.9921 Mo8-N111=1.7489 N9-Mo8=1.9921 N9-C10=1.4453 N9-C46=1.4692 C10-N9=1.4453 C10-C11=1.5330 C10-H12=1.1061 C10-H13=1.1035 C11-N4=1.4532 C11-C10=1.5330 C11-H14=1.0933 C11-H15=1.1035 H12-C10=1.1061 H13-C10=1.1035 H14-C11=1.0933 H15-C11=1.1035 H16-C6=1.1001 H17-C6=1.1059 H18-C5=1.0930 H19-C5=1.1038 H20-C2=1.0986 H21-C2=1.1056 H22-C3=1.0916 H23-C3=1.1034 C24-N1=1.4686 C24-C25=1.5503 C24-C30=1.5345 C24-C34=1.5550 C25-C24=1.5503 C25-C26=1.5284 C25-H57=1.0925 C25-H58=1.0889 C26-C25=1.5284 C26-C27=1.5303 C26-H59=1.0906 C26-H60=1.0899 C27-C26=1.5303 C27-C28=1.5187 C27-H61=1.0925 C27-H62=1.0925 C28-C27=1.5187 C28-Cl29=1.7955 C28-H63=1.0893 C28-H64=1.0896 Cl29-C28=1.7955 C30-C24=1.5345 C30-C31=1.5263 C30-H65=1.0865 C30-H66=1.0899 C31-C30=1.5263 C31-C32=1.5244 C31-H67=1.0911 C31-H68=1.0926 C32-C31=1.5244 C32-C33=1.5238 C32-H69=1.0925 C32-H70=1.0920 C33-C32=1.5238 C33-C34=1.5267 C33-H71=1.0918 C33-H72=1.0935 C34-C24=1.5550 C34-C33=1.5267 C34-H73=1.0930 C34-H74=1.0965 C35-N7=1.4628 C35-C36=1.5623 C35-C41=1.5375 C35-C45=1.5524 C36-C35=1.5623 C36-C37=1.5251 C36-H75=1.0906 C36-H76=1.0930 C37-C36=1.5251 C37-C38=1.5298 C37-H77=1.0912 C37-H78=1.1078 C38-C37=1.5298 C38-C39=1.5203 C38-H79=1.0916 C38-H80=1.0928 C39-C38=1.5203 C39-Cl40=1.7949 C39-H81=1.0883 C39-H82=1.0894 Cl40-C39=1.7949 C41-C35=1.5375 C41-C42=1.5251 C41-H83=1.0848 C41-H84=1.0932 C42-C41=1.5251 C42-C43=1.5237 C42-H85=1.0932 C42-H86=1.0935 C43-C42=1.5237 C43-C44=1.5238 C43-H87=1.0923 C43-H88=1.0932 C44-C43=1.5238 C44-C45=1.5263 C44-H89=1.0922 C44-H90=1.0931 C45-C35=1.5524 C45-C44=1.5263 C45-H91=1.0908 C45-H92=1.0927 C46-N9=1.4692 C46-C47=1.5507 C46-C52=1.5454 C46-C56=1.5484 C47-C46=1.5507 C47-C48=1.5264 C47-H93=1.0919 C47-H94=1.0944 C48-C47=1.5264 C48-C49=1.5289 C48-H95=1.0910 C48-H96=1.0896 C49-C48=1.5289 C49-C50=1.5188 C49-H97=1.0920 C49-H98=1.0923 C50-C49=1.5188 C50-Cl51=1.7949 C50-H99=1.0895 C50-H100=1.0896 Cl51-C50=1.7949 C52-C46=1.5454 C52-C53=1.5262 C52-H101=1.0900 C52-H102=1.0891 C53-C52=1.5262 C53-C54=1.5328 C53-H103=1.0920 C53-H104=1.0928 C54-C53=1.5328 C54-C55=1.5317 C54-H105=1.0925 C54-H106=1.0902 C55-C54=1.5317 C55-C56=1.5258 C55-H107=1.0919 C55-H108=1.0904 C56-C46=1.5484 C56-C55=1.5258 C56-H109=1.0885 C56-H110=1.0949 H57-C25=1.0925 H58-C25=1.0889 H59-C26=1.0906 H60-C26=1.0899 H61-C27=1.0925 H62-C27=1.0925 H63-C28=1.0893 H64-C28=1.0896 H65-C30=1.0865 H66-C30=1.0899 H67-C31=1.0911 H68-C31=1.0926 H69-C32=1.0925 H70-C32=1.0920 H71-C33=1.0918 H72-C33=1.0935 H73-C34=1.0930 H74-C34=1.0965 H75-C36=1.0906 H76-C36=1.0930 H77-C37=1.0912 H78-C37=1.1078 H79-C38=1.0916 H80-C38=1.0928 H81-C39=1.0883 H82-C39=1.0894 H83-C41=1.0848 H84-C41=1.0932 H85-C42=1.0932 H86-C42=1.0935 H87-C43=1.0923 H88-C43=1.0932 H89-C44=1.0922 H90-C44=1.0931 H91-C45=1.0908 H92-C45=1.0927 H93-C47=1.0919 H94-C47=1.0944 H95-C48=1.0910 H96-C48=1.0896 H97-C49=1.0920 H98-C49=1.0923 H99-C50=1.0895 H100-C50=1.0896 H101-C52=1.0900 H102-C52=1.0891 H103-C53=1.0920 H104-C53=1.0928 H105-C54=1.0925 H106-C54=1.0902 H107-C55=1.0919 H108-C55=1.0904 H109-C56=1.0885 H110-C56=1.0949 N111-Mo8=1.7489 N111-N112=1.2347 N112-N111=1.2347 N112-H113=1.0189 H113-N112=1.0189 C H Rav=1.0933 sigma=0.0049 Rmin=1.0848 Rmax=1.1078 66 C C Rav=1.5321 sigma=0.0114 Rmin=1.5187 Rmax=1.5623 33 N H Rav=1.0189 sigma=0.0000 Rmin=1.0189 Rmax=1.0189 1 N C Rav=1.4565 sigma=0.0080 Rmin=1.4453 Rmax=1.4692 9 N N Rav=1.2347 sigma=0.0000 Rmin=1.2347 Rmax=1.2347 1 Cl C Rav=1.7951 sigma=0.0003 Rmin=1.7949 Rmax=1.7955 3 Mo N Rav=1.9907 sigma=0.1296 Rmin=1.7489 Rmax=2.1344 5 selected bond angles (degree) -------------------- Mo8-N1-C2=114.71 C24-N1-C2=111.48 C24-N1-Mo8=132.21 C3-C2-N1=110.99 H20-C2-N1=111.86 H20-C2-C3=106.47 H21-C2-N1=111.55 H21-C2-C3=109.65 H21-C2-H20=106.09 N4-C3-C2=109.00 H22-C3-C2=108.32 H22-C3-N4=108.16 H23-C3-C2=110.78 H23-C3-N4=111.85 H23-C3-H22=108.62 C5-N4-C3=111.55 Mo8-N4-C3=106.46 Mo8-N4-C5=108.26 C11-N4-C3=112.24 C11-N4-C5=112.22 C11-N4-Mo8=105.68 C6-C5-N4=109.51 H18-C5-N4=108.15 H18-C5-C6=108.19 H19-C5-N4=111.80 H19-C5-C6=110.63 H19-C5-H18=108.45 N7-C6-C5=111.09 H16-C6-C5=106.52 H16-C6-N7=111.68 H17-C6-C5=109.45 H17-C6-N7=111.58 H17-C6-H16=106.26 Mo8-N7-C6=114.64 C35-N7-C6=110.56 C35-N7-Mo8=131.01 N4-Mo8-N1= 80.16 N7-Mo8-N1=112.43 N7-Mo8-N4= 80.31 N9-Mo8-N1=109.05 N9-Mo8-N4= 77.74 N9-Mo8-N7=128.29 N111-Mo8-N1=101.93 N111-Mo8-N4=176.56 N111-Mo8-N7=101.27 N111-Mo8-N9= 98.93 C10-N9-Mo8=116.99 C46-N9-Mo8=126.70 C46-N9-C10=116.04 C11-C10-N9=109.74 H12-C10-N9=111.95 H12-C10-C11=108.42 H13-C10-N9=111.86 H13-C10-C11=108.32 H13-C10-H12=106.40 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=347.57 C3-C2-N1-C24=180.22 H20-C2-N1-Mo8=228.81 H20-C2-N1-C24= 61.45 H21-C2-N1-Mo8=110.16 H21-C2-N1-C24=302.81 N4-C3-C2-N1= 39.71 N4-C3-C2-H20=161.67 N4-C3-C2-H21=276.03 H22-C3-C2-N1=282.24 H22-C3-C2-H20= 44.20 H22-C3-C2-H21=158.56 H23-C3-C2-N1=163.19 H23-C3-C2-H20=285.16 H23-C3-C2-H21= 39.51 C5-N4-C3-C2= 71.58 C5-N4-C3-H22=189.16 C5-N4-C3-H23=308.74 Mo8-N4-C3-C2=313.67 Mo8-N4-C3-H22= 71.25 Mo8-N4-C3-H23=190.83 C11-N4-C3-C2=198.50 C11-N4-C3-H22=316.08 C11-N4-C3-H23= 75.66 C6-C5-N4-C3=200.49 C6-C5-N4-Mo8=317.32 C6-C5-N4-C11= 73.56 H18-C5-N4-C3=318.19 H18-C5-N4-Mo8= 75.01 H18-C5-N4-C11=191.25 H19-C5-N4-C3= 77.51 H19-C5-N4-Mo8=194.33 H19-C5-N4-C11=310.58 N7-C6-C5-N4= 40.18 N7-C6-C5-H18=282.51 N7-C6-C5-H19=163.85 H16-C6-C5-N4=162.02 H16-C6-C5-H18= 44.35 H16-C6-C5-H19=285.69 H17-C6-C5-N4=276.50 H17-C6-C5-H18=158.84 H17-C6-C5-H19= 40.18 Mo8-N7-C6-C5=342.51 Mo8-N7-C6-H16=223.73 Mo8-N7-C6-H17=104.96 C35-N7-C6-C5=181.94 C35-N7-C6-H16= 63.16 C35-N7-C6-H17=304.38 N4-Mo8-N1-C2=349.77 N4-Mo8-N1-C24=153.81 N7-Mo8-N1-C2=274.64 N7-Mo8-N1-C24= 78.67 N9-Mo8-N1-C2= 63.04 N9-Mo8-N1-C24=227.08 N111-Mo8-N1-C2=166.98 N111-Mo8-N1-C24=331.02 N1-Mo8-N4-C3= 31.50 N1-Mo8-N4-C5=271.45 N1-Mo8-N4-C11=151.04 N7-Mo8-N4-C3=146.50 N7-Mo8-N4-C5= 26.44 N7-Mo8-N4-C11=266.03 N9-Mo8-N4-C3=279.37 N9-Mo8-N4-C5=159.31 N9-Mo8-N4-C11= 38.90 N111-Mo8-N4-C3=263.94 N111-Mo8-N4-C5=143.88 N111-Mo8-N4-C11= 23.47 N1-Mo8-N7-C6= 70.54 N1-Mo8-N7-C35=226.17 N4-Mo8-N7-C6=355.50 N4-Mo8-N7-C35=151.13 N9-Mo8-N7-C6=289.65 N9-Mo8-N7-C35= 85.28 N111-Mo8-N7-C6=178.61 N111-Mo8-N7-C35=334.24 C10-N9-Mo8-N1=261.18 C10-N9-Mo8-N4=336.10 C10-N9-Mo8-N7= 43.08 C10-N9-Mo8-N111=155.17 C46-N9-Mo8-N1= 87.46 C46-N9-Mo8-N4=162.38 C46-N9-Mo8-N7=229.36 C46-N9-Mo8-N111=341.45 C11-C10-N9-Mo8= 4.11 C11-C10-N9-C46=178.51 H12-C10-N9-Mo8=243.68 H12-C10-N9-C46= 58.08 H13-C10-N9-Mo8=124.36 H13-C10-N9-C46=298.76 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 275 : : # atomic orbitals 271 : : # shells 163 : : # electrons 268 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -146.5199139 -0.146520E+03 0.342E-04 2.22 0.0 T 2 -146.5199138 0.653031E-08 0.623E-04 2.22 15.1 T 3 -146.5199139 -0.933869E-08 0.198E-04 2.22 47.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0562372 -28.7417 ... ... ... ... 128 2.0000 -0.3849832 -10.4759 129 2.0000 -0.3810310 -10.3684 130 2.0000 -0.3441031 -9.3635 131 2.0000 -0.3340570 -9.0902 132 2.0000 -0.3184367 -8.6651 133 2.0000 -0.3099873 -8.4352 134 2.0000 -0.2913927 -7.9292 (HOMO) 135 -0.2096854 -5.7058 (LUMO) 136 -0.1979566 -5.3867 137 -0.1729245 -4.7055 138 -0.1624998 -4.4218 139 -0.1577570 -4.2928 ... ... ... 271 2.1170420 57.6076 ------------------------------------------------------------- HL-Gap 0.0817074 Eh 2.2234 eV Fermi-level -0.2505391 Eh -6.8175 eV SCC (total) 0 d, 0 h, 0 min, 0.157 sec SCC setup ... 0 min, 0.003 sec ( 1.758%) Dispersion ... 0 min, 0.003 sec ( 2.033%) classical contributions ... 0 min, 0.000 sec ( 0.128%) integral evaluation ... 0 min, 0.014 sec ( 8.953%) iterations ... 0 min, 0.080 sec ( 51.024%) molecular gradient ... 0 min, 0.054 sec ( 34.285%) printout ... 0 min, 0.003 sec ( 1.744%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -144.793170355048 Eh :: :: total w/o Gsasa/hb -144.755091292380 Eh :: :: gradient norm 0.000373833200 Eh/a0 :: :: HOMO-LUMO gap 2.223370548218 eV :: ::.................................................:: :: SCC energy -146.519913853351 Eh :: :: -> isotropic ES 0.101371772051 Eh :: :: -> anisotropic ES 0.027167008620 Eh :: :: -> anisotropic XC 0.083840265236 Eh :: :: -> dispersion -0.156968707535 Eh :: :: -> Gsolv -0.046322411610 Eh :: :: -> Gelec -0.008243348942 Eh :: :: -> Gsasa -0.042602942540 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.715991557822 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 : 0.00037 estimated CPU time 62.48 min estimated wall time 5.22 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -12.13 11.36 15.11 20.99 21.62 26.29 eigval : 30.23 32.69 41.98 44.55 55.47 58.51 eigval : 69.34 75.99 78.92 82.80 91.13 93.37 eigval : 96.98 106.00 109.57 117.06 124.59 136.00 eigval : 138.51 143.38 147.15 154.96 156.18 161.72 eigval : 165.52 180.44 186.63 199.88 207.38 213.26 eigval : 217.25 223.99 233.55 240.01 243.69 250.17 eigval : 259.21 262.38 270.64 277.42 287.63 293.98 eigval : 300.59 305.04 314.49 319.12 334.56 335.92 eigval : 344.66 345.71 359.87 365.49 371.07 371.95 eigval : 377.14 385.64 392.55 414.45 425.44 431.82 eigval : 439.44 442.32 450.73 461.74 470.50 481.25 eigval : 483.17 496.30 503.10 518.85 526.39 528.26 eigval : 535.36 542.35 571.46 580.79 591.23 623.94 eigval : 635.45 650.23 664.24 671.17 676.94 734.79 eigval : 770.62 771.68 779.98 780.94 794.40 797.07 eigval : 798.08 809.99 814.99 819.33 826.68 845.97 eigval : 847.45 859.98 867.10 868.11 877.56 886.32 eigval : 888.51 892.85 901.04 909.53 911.85 926.74 eigval : 937.56 943.88 946.55 952.30 959.65 962.45 eigval : 967.08 969.16 973.09 977.49 985.61 986.31 eigval : 991.22 999.12 1005.69 1008.59 1017.91 1022.10 eigval : 1043.78 1046.67 1051.40 1053.52 1053.68 1059.96 eigval : 1062.69 1066.13 1072.95 1075.52 1076.72 1077.38 eigval : 1084.97 1090.95 1092.45 1094.94 1097.80 1099.26 eigval : 1105.21 1106.93 1107.88 1113.20 1113.46 1115.90 eigval : 1118.01 1121.59 1123.53 1125.50 1137.98 1144.54 eigval : 1149.15 1150.40 1153.96 1158.80 1160.46 1162.12 eigval : 1164.90 1166.55 1168.70 1174.44 1178.01 1178.80 eigval : 1190.66 1206.74 1210.42 1212.46 1218.04 1226.28 eigval : 1227.07 1232.59 1236.41 1240.02 1240.35 1245.20 eigval : 1246.27 1247.49 1250.04 1252.60 1254.37 1255.00 eigval : 1255.63 1258.04 1261.23 1261.30 1263.88 1268.85 eigval : 1269.94 1275.03 1281.53 1286.58 1292.57 1294.46 eigval : 1297.25 1310.69 1320.22 1326.29 1327.33 1328.55 eigval : 1333.91 1336.65 1337.48 1338.91 1339.52 1340.96 eigval : 1341.23 1343.28 1344.22 1346.29 1347.11 1347.78 eigval : 1348.01 1350.05 1354.17 1355.17 1360.37 1360.66 eigval : 1364.01 1364.69 1365.70 1366.76 1426.07 1428.63 eigval : 1433.98 1456.19 1458.19 1461.25 1464.45 1466.23 eigval : 1468.86 1469.92 1472.11 1477.41 1477.82 1480.65 eigval : 1481.80 1482.83 1484.24 1484.53 1486.26 1489.84 eigval : 1491.43 1492.57 1495.01 1498.69 1501.63 1502.37 eigval : 1508.14 1508.73 1513.88 1514.19 1532.64 1532.91 eigval : 1538.57 1701.94 2759.48 2764.26 2771.13 2771.51 eigval : 2822.27 2832.23 2836.31 2841.75 2866.06 2884.86 eigval : 2916.22 2935.28 2939.43 2946.30 2948.76 2949.01 eigval : 2951.53 2951.77 2953.45 2953.72 2955.33 2957.62 eigval : 2959.22 2960.32 2961.81 2962.75 2963.65 2963.77 eigval : 2964.04 2965.01 2967.82 2969.33 2969.64 2971.22 eigval : 2974.32 2976.74 2977.03 2979.18 2980.50 2981.02 eigval : 2982.16 2982.40 2982.79 2983.15 2984.56 2984.82 eigval : 2985.38 2985.66 2987.24 2987.76 2989.18 2989.36 eigval : 2990.22 2991.57 2992.39 2994.85 2996.34 3000.03 eigval : 3003.65 3006.67 3006.73 3012.51 3014.24 3018.17 eigval : 3045.17 3070.63 3190.98 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0562372 -28.7417 ... ... ... ... 122 2.0000 -0.4063572 -11.0575 123 2.0000 -0.4041507 -10.9975 124 2.0000 -0.4011822 -10.9167 125 2.0000 -0.3962872 -10.7835 126 2.0000 -0.3949885 -10.7482 127 2.0000 -0.3906816 -10.6310 128 2.0000 -0.3849833 -10.4759 129 2.0000 -0.3810309 -10.3684 130 2.0000 -0.3441031 -9.3635 131 2.0000 -0.3340568 -9.0901 132 2.0000 -0.3184367 -8.6651 133 2.0000 -0.3099873 -8.4352 134 2.0000 -0.2913927 -7.9292 (HOMO) 135 -0.2096851 -5.7058 (LUMO) 136 -0.1979566 -5.3867 137 -0.1729244 -4.7055 138 -0.1624977 -4.4218 139 -0.1577594 -4.2929 140 -0.1540537 -4.1920 141 -0.1454976 -3.9592 142 -0.0534061 -1.4533 143 -0.0027371 -0.0745 144 0.0130253 0.3544 145 0.0150952 0.4108 ... ... ... 271 2.1170422 57.6077 ------------------------------------------------------------- HL-Gap 0.0817076 Eh 2.2234 eV Fermi-level -0.2505389 Eh -6.8175 eV # Z covCN q C6AA α(0) 1 7 N 2.670 -0.290 27.465 7.784 2 6 C 3.854 0.032 20.001 6.361 3 6 C 3.912 0.008 20.381 6.417 4 7 N 3.566 -0.089 22.973 7.119 5 6 C 3.886 0.008 20.398 6.421 6 6 C 3.847 0.035 19.960 6.355 7 7 N 2.667 -0.303 27.808 7.832 8 42 Mo 5.135 0.366 372.659 39.704 9 7 N 2.677 -0.301 27.742 7.823 10 6 C 3.850 0.037 19.919 6.348 11 6 C 3.921 0.007 20.390 6.418 12 1 H 0.922 0.014 2.829 2.631 13 1 H 0.923 0.018 2.765 2.601 14 1 H 0.924 0.058 2.221 2.331 15 1 H 0.923 0.024 2.668 2.554 16 1 H 0.923 0.026 2.642 2.542 17 1 H 0.922 0.006 2.963 2.692 18 1 H 0.924 0.062 2.173 2.305 19 1 H 0.923 0.023 2.692 2.566 20 1 H 0.923 0.033 2.550 2.497 21 1 H 0.922 0.008 2.924 2.674 22 1 H 0.924 0.065 2.137 2.286 23 1 H 0.923 0.022 2.711 2.575 24 6 C 3.853 0.083 19.166 6.227 25 6 C 3.806 -0.070 21.828 6.651 26 6 C 3.801 -0.056 21.587 6.615 27 6 C 3.828 -0.062 21.673 6.624 28 6 C 3.713 0.033 20.138 6.412 29 17 Cl 0.913 -0.244 106.879 15.816 30 6 C 3.814 -0.081 22.030 6.680 31 6 C 3.804 -0.060 21.643 6.623 32 6 C 3.805 -0.060 21.649 6.624 33 6 C 3.803 -0.057 21.594 6.616 34 6 C 3.808 -0.060 21.656 6.625 35 6 C 3.859 0.084 19.159 6.225 36 6 C 3.805 -0.073 21.890 6.661 37 6 C 3.800 -0.070 21.840 6.654 38 6 C 3.828 -0.056 21.549 6.605 39 6 C 3.714 0.032 20.161 6.415 40 17 Cl 0.914 -0.245 106.895 15.817 41 6 C 3.815 -0.075 21.921 6.664 42 6 C 3.806 -0.054 21.533 6.606 43 6 C 3.806 -0.057 21.589 6.615 44 6 C 3.805 -0.051 21.483 6.598 45 6 C 3.813 -0.064 21.721 6.634 46 6 C 3.868 0.087 19.097 6.214 47 6 C 3.807 -0.076 21.949 6.669 48 6 C 3.801 -0.061 21.664 6.627 49 6 C 3.826 -0.063 21.692 6.627 50 6 C 3.713 0.033 20.148 6.414 51 17 Cl 0.911 -0.246 106.936 15.820 52 6 C 3.808 -0.064 21.716 6.634 53 6 C 3.803 -0.046 21.401 6.586 54 6 C 3.804 -0.057 21.593 6.616 55 6 C 3.802 -0.058 21.618 6.620 56 6 C 3.814 -0.086 22.137 6.697 57 1 H 0.924 0.025 2.651 2.546 58 1 H 0.925 0.046 2.376 2.410 59 1 H 0.924 0.043 2.415 2.430 60 1 H 0.925 0.043 2.406 2.425 61 1 H 0.924 0.051 2.303 2.373 62 1 H 0.924 0.055 2.256 2.349 63 1 H 0.925 0.071 2.073 2.252 64 1 H 0.925 0.066 2.125 2.280 65 1 H 0.925 0.080 1.975 2.198 66 1 H 0.925 0.049 2.337 2.391 67 1 H 0.924 0.036 2.498 2.471 68 1 H 0.924 0.031 2.573 2.508 69 1 H 0.924 0.030 2.584 2.514 70 1 H 0.924 0.033 2.539 2.492 71 1 H 0.924 0.033 2.544 2.494 72 1 H 0.924 0.029 2.607 2.525 73 1 H 0.924 0.018 2.767 2.601 74 1 H 0.924 0.038 2.470 2.458 75 1 H 0.924 0.033 2.547 2.496 76 1 H 0.924 0.028 2.615 2.529 77 1 H 0.924 0.045 2.383 2.414 78 1 H 0.950 0.094 1.834 2.117 79 1 H 0.924 0.050 2.314 2.379 80 1 H 0.924 0.044 2.393 2.419 81 1 H 0.925 0.072 2.059 2.244 82 1 H 0.925 0.072 2.061 2.245 83 1 H 0.925 0.067 2.123 2.278 84 1 H 0.924 0.031 2.579 2.511 85 1 H 0.924 0.024 2.674 2.557 86 1 H 0.924 0.054 2.274 2.358 87 1 H 0.924 0.029 2.600 2.521 88 1 H 0.924 0.032 2.552 2.498 89 1 H 0.924 0.034 2.533 2.489 90 1 H 0.924 0.027 2.635 2.539 91 1 H 0.924 0.021 2.714 2.576 92 1 H 0.924 0.032 2.562 2.503 93 1 H 0.924 0.069 2.098 2.265 94 1 H 0.924 0.023 2.690 2.565 95 1 H 0.924 0.040 2.450 2.448 96 1 H 0.925 0.047 2.353 2.399 97 1 H 0.924 0.051 2.306 2.375 98 1 H 0.924 0.057 2.234 2.337 99 1 H 0.925 0.071 2.074 2.252 100 1 H 0.925 0.068 2.110 2.272 101 1 H 0.925 0.021 2.722 2.580 102 1 H 0.925 0.040 2.447 2.446 103 1 H 0.924 0.023 2.684 2.562 104 1 H 0.924 0.020 2.740 2.589 105 1 H 0.924 0.024 2.680 2.560 106 1 H 0.925 0.032 2.554 2.499 107 1 H 0.924 0.029 2.594 2.519 108 1 H 0.924 0.034 2.534 2.490 109 1 H 0.925 0.078 2.005 2.214 110 1 H 0.924 0.075 2.027 2.226 111 7 N 1.838 -0.162 25.307 7.455 112 7 N 1.895 -0.312 28.928 7.974 113 1 H 0.860 0.133 1.519 1.931 Mol. C6AA /au·bohr⁶ : 122560.445061 Mol. C8AA /au·bohr⁸ : 3234018.076859 Mol. α(0) /au : 531.709619 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 3.246 -- 2 C 1.009 8 Mo 1.005 24 C 0.985 2 6 C 3.991 -- 1 N 1.009 3 C 0.987 20 H 0.950 21 H 0.945 3 6 C 3.977 -- 2 C 0.987 4 N 0.978 23 H 0.965 22 H 0.947 4 7 N 3.429 -- 11 C 0.981 5 C 0.981 3 C 0.978 8 Mo 0.343 5 6 C 3.978 -- 6 C 0.987 4 N 0.981 19 H 0.964 18 H 0.949 6 6 C 3.993 -- 7 N 1.011 5 C 0.987 16 H 0.953 17 H 0.946 7 7 N 3.222 -- 6 C 1.011 35 C 1.000 8 Mo 0.948 8 42 Mo 6.914 -- 111 N 1.843 1 N 1.005 9 N 0.970 7 N 0.948 112 N 0.634 4 N 0.343 9 7 N 3.245 -- 10 C 1.016 46 C 0.981 8 Mo 0.970 10 6 C 3.994 -- 9 N 1.016 11 C 0.981 12 H 0.952 13 H 0.951 11 6 C 3.980 -- 10 C 0.981 4 N 0.981 15 H 0.965 14 H 0.948 12 1 H 0.998 -- 10 C 0.952 13 1 H 0.999 -- 10 C 0.951 14 1 H 0.996 -- 11 C 0.948 15 1 H 0.998 -- 11 C 0.965 16 1 H 0.999 -- 6 C 0.953 17 1 H 0.999 -- 6 C 0.946 18 1 H 0.996 -- 5 C 0.949 19 1 H 0.998 -- 5 C 0.964 20 1 H 0.998 -- 2 C 0.950 21 1 H 0.999 -- 2 C 0.945 22 1 H 0.995 -- 3 C 0.947 23 1 H 0.998 -- 3 C 0.965 24 6 C 3.980 -- 1 N 0.985 30 C 0.977 25 C 0.970 34 C 0.959 25 6 C 3.992 -- 26 C 1.007 57 H 0.972 24 C 0.970 58 H 0.965 26 6 C 3.995 -- 25 C 1.007 27 C 1.005 60 H 0.973 59 H 0.966 27 6 C 3.991 -- 28 C 1.018 26 C 1.005 61 H 0.973 62 H 0.967 28 6 C 3.922 -- 27 C 1.018 64 H 0.979 63 H 0.978 29 Cl 0.929 29 17 Cl 0.978 -- 28 C 0.929 30 6 C 3.991 -- 31 C 1.007 24 C 0.977 66 H 0.960 65 H 0.927 31 6 C 3.997 -- 32 C 1.009 30 C 1.007 68 H 0.976 67 H 0.971 32 6 C 3.997 -- 33 C 1.009 31 C 1.009 69 H 0.977 70 H 0.976 33 6 C 3.997 -- 32 C 1.009 34 C 1.008 72 H 0.976 71 H 0.975 34 6 C 3.992 -- 33 C 1.008 73 H 0.971 24 C 0.959 74 H 0.955 35 6 C 3.982 -- 7 N 1.000 41 C 0.975 45 C 0.968 36 C 0.950 36 6 C 3.992 -- 37 C 1.010 75 H 0.974 76 H 0.968 35 C 0.950 37 6 C 3.987 -- 36 C 1.010 38 C 0.998 77 H 0.972 78 H 0.883 38 6 C 3.992 -- 39 C 1.015 37 C 0.998 80 H 0.973 79 H 0.971 39 6 C 3.919 -- 38 C 1.015 82 H 0.978 81 H 0.978 40 Cl 0.930 40 17 Cl 0.972 -- 39 C 0.930 41 6 C 3.995 -- 42 C 1.006 35 C 0.975 84 H 0.974 83 H 0.941 42 6 C 3.996 -- 43 C 1.009 41 C 1.006 85 H 0.976 86 H 0.942 43 6 C 3.998 -- 42 C 1.009 44 C 1.009 87 H 0.977 88 H 0.976 44 6 C 3.998 -- 43 C 1.009 45 C 1.008 90 H 0.977 89 H 0.970 45 6 C 3.994 -- 44 C 1.008 92 H 0.974 91 H 0.972 35 C 0.968 46 6 C 3.980 -- 9 N 0.981 52 C 0.977 56 C 0.968 47 C 0.960 47 6 C 3.992 -- 48 C 1.007 94 H 0.970 46 C 0.960 93 H 0.945 48 6 C 3.995 -- 47 C 1.007 49 C 1.005 96 H 0.972 95 H 0.970 49 6 C 3.991 -- 50 C 1.018 48 C 1.005 97 H 0.975 98 H 0.965 50 6 C 3.923 -- 49 C 1.018 100 H 0.979 99 H 0.978 51 Cl 0.928 51 17 Cl 0.973 -- 50 C 0.928 52 6 C 3.995 -- 53 C 1.008 46 C 0.977 101 H 0.971 102 H 0.967 53 6 C 3.998 -- 52 C 1.008 54 C 1.004 104 H 0.980 103 H 0.972 54 6 C 3.997 -- 55 C 1.005 53 C 1.004 105 H 0.982 106 H 0.978 55 6 C 3.997 -- 56 C 1.009 54 C 1.005 107 H 0.978 108 H 0.975 56 6 C 3.989 -- 55 C 1.009 46 C 0.968 109 H 0.952 110 H 0.930 57 1 H 0.999 -- 25 C 0.972 58 1 H 0.997 -- 25 C 0.965 59 1 H 0.998 -- 26 C 0.966 60 1 H 0.998 -- 26 C 0.973 61 1 H 0.997 -- 27 C 0.973 62 1 H 0.997 -- 27 C 0.967 63 1 H 0.995 -- 28 C 0.978 64 1 H 0.995 -- 28 C 0.979 65 1 H 0.993 -- 30 C 0.927 66 1 H 0.997 -- 30 C 0.960 67 1 H 0.998 -- 31 C 0.971 68 1 H 0.999 -- 31 C 0.976 69 1 H 0.998 -- 32 C 0.977 70 1 H 0.999 -- 32 C 0.976 71 1 H 0.998 -- 33 C 0.975 72 1 H 0.998 -- 33 C 0.976 73 1 H 1.000 -- 34 C 0.971 74 1 H 0.998 -- 34 C 0.955 75 1 H 0.998 -- 36 C 0.974 76 1 H 0.999 -- 36 C 0.968 77 1 H 0.998 -- 37 C 0.972 78 1 H 0.991 -- 37 C 0.883 79 1 H 0.997 -- 38 C 0.971 80 1 H 0.998 -- 38 C 0.973 81 1 H 0.995 -- 39 C 0.978 82 1 H 0.995 -- 39 C 0.978 83 1 H 0.995 -- 41 C 0.941 84 1 H 0.998 -- 41 C 0.974 85 1 H 0.999 -- 42 C 0.976 86 1 H 0.997 -- 42 C 0.942 87 1 H 0.999 -- 43 C 0.977 88 1 H 0.998 -- 43 C 0.976 89 1 H 0.999 -- 44 C 0.970 90 1 H 0.999 -- 44 C 0.977 91 1 H 0.999 -- 45 C 0.972 92 1 H 0.998 -- 45 C 0.974 93 1 H 0.994 -- 47 C 0.945 94 1 H 0.999 -- 47 C 0.970 95 1 H 0.998 -- 48 C 0.970 96 1 H 0.998 -- 48 C 0.972 97 1 H 0.997 -- 49 C 0.975 98 1 H 0.997 -- 49 C 0.965 99 1 H 0.995 -- 50 C 0.978 100 1 H 0.995 -- 50 C 0.979 101 1 H 0.999 -- 52 C 0.971 102 1 H 0.998 -- 52 C 0.967 103 1 H 0.999 -- 53 C 0.972 104 1 H 0.999 -- 53 C 0.980 105 1 H 0.999 -- 54 C 0.982 106 1 H 0.999 -- 54 C 0.978 107 1 H 0.999 -- 55 C 0.978 108 1 H 0.997 -- 55 C 0.975 109 1 H 0.993 -- 56 C 0.952 110 1 H 0.994 -- 56 C 0.930 111 7 N 3.509 -- 8 Mo 1.843 112 N 1.520 112 7 N 3.116 -- 111 N 1.520 113 H 0.898 8 Mo 0.634 113 1 H 0.981 -- 112 N 0.898 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.335 1.845 -2.246 full: -0.395 0.483 -2.967 7.707 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 44.816 -11.800 -6.692 16.594 72.443 -38.125 q+dip: 42.361 4.328 18.157 20.704 67.660 -60.518 full: 41.320 3.907 20.098 21.626 66.452 -61.418 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 786.2773432 center of mass at/Å : -3.7542432 -4.3654217 4.6541084 moments of inertia/u·Å² : 0.8116955E+04 0.1012395E+05 0.1398011E+05 rotational constants/cm⁻¹ : 0.2076842E-02 0.1665124E-02 0.1205830E-02 * 109 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4539984 2 6 C 3 6 C 1.5242647 3 6 C 4 7 N 1.4509861 4 7 N 5 6 C 1.4495514 5 6 C 6 6 C 1.5225240 6 6 C 7 7 N 1.4544946 1 7 N 8 42 Mo 2.0306294 7 7 N 8 42 Mo 2.0476954 (max) 8 42 Mo 9 7 N 1.9920904 9 7 N 10 6 C 1.4453453 4 7 N 11 6 C 1.4532071 10 6 C 11 6 C 1.5330095 10 6 C 12 1 H 1.1060963 10 6 C 13 1 H 1.1035195 11 6 C 14 1 H 1.0932911 11 6 C 15 1 H 1.1034995 6 6 C 16 1 H 1.1001180 6 6 C 17 1 H 1.1058920 5 6 C 18 1 H 1.0930454 5 6 C 19 1 H 1.1037953 2 6 C 20 1 H 1.0985582 2 6 C 21 1 H 1.1056022 3 6 C 22 1 H 1.0916023 3 6 C 23 1 H 1.1033976 1 7 N 24 6 C 1.4685880 25 6 C 26 6 C 1.5284041 26 6 C 27 6 C 1.5302946 27 6 C 28 6 C 1.5186644 28 6 C 29 17 Cl 1.7954674 24 6 C 30 6 C 1.5345174 30 6 C 31 6 C 1.5262713 31 6 C 32 6 C 1.5244128 32 6 C 33 6 C 1.5238066 33 6 C 34 6 C 1.5267002 7 7 N 35 6 C 1.4627695 36 6 C 37 6 C 1.5250855 37 6 C 38 6 C 1.5298260 38 6 C 39 6 C 1.5203189 39 6 C 40 17 Cl 1.7949223 35 6 C 41 6 C 1.5374732 41 6 C 42 6 C 1.5250713 42 6 C 43 6 C 1.5237137 43 6 C 44 6 C 1.5238207 44 6 C 45 6 C 1.5263464 9 7 N 46 6 C 1.4692422 47 6 C 48 6 C 1.5263581 48 6 C 49 6 C 1.5288890 49 6 C 50 6 C 1.5187865 50 6 C 51 17 Cl 1.7948930 52 6 C 53 6 C 1.5262011 53 6 C 54 6 C 1.5328451 54 6 C 55 6 C 1.5317218 55 6 C 56 6 C 1.5257609 25 6 C 57 1 H 1.0924945 25 6 C 58 1 H 1.0888924 26 6 C 59 1 H 1.0906136 26 6 C 60 1 H 1.0899105 27 6 C 61 1 H 1.0925122 27 6 C 62 1 H 1.0925137 28 6 C 63 1 H 1.0892546 28 6 C 64 1 H 1.0896101 30 6 C 65 1 H 1.0865299 30 6 C 66 1 H 1.0899480 31 6 C 67 1 H 1.0910765 31 6 C 68 1 H 1.0925795 32 6 C 69 1 H 1.0925352 32 6 C 70 1 H 1.0920189 33 6 C 71 1 H 1.0917565 33 6 C 72 1 H 1.0935481 34 6 C 73 1 H 1.0930277 34 6 C 74 1 H 1.0965041 36 6 C 75 1 H 1.0906388 36 6 C 76 1 H 1.0929747 37 6 C 77 1 H 1.0912251 37 6 C 78 1 H 1.1078346 38 6 C 79 1 H 1.0915711 38 6 C 80 1 H 1.0927703 39 6 C 81 1 H 1.0883450 39 6 C 82 1 H 1.0894276 41 6 C 83 1 H 1.0848405 (min) 41 6 C 84 1 H 1.0931550 42 6 C 85 1 H 1.0931946 42 6 C 86 1 H 1.0935051 43 6 C 87 1 H 1.0923457 43 6 C 88 1 H 1.0931701 44 6 C 89 1 H 1.0922091 44 6 C 90 1 H 1.0931296 45 6 C 91 1 H 1.0908369 45 6 C 92 1 H 1.0927219 47 6 C 93 1 H 1.0919246 47 6 C 94 1 H 1.0943583 48 6 C 95 1 H 1.0909641 48 6 C 96 1 H 1.0896355 49 6 C 97 1 H 1.0920318 49 6 C 98 1 H 1.0922569 50 6 C 99 1 H 1.0894620 50 6 C 100 1 H 1.0895557 52 6 C 101 1 H 1.0899576 52 6 C 102 1 H 1.0891034 53 6 C 103 1 H 1.0920447 53 6 C 104 1 H 1.0928062 54 6 C 105 1 H 1.0924710 54 6 C 106 1 H 1.0901934 55 6 C 107 1 H 1.0919062 55 6 C 108 1 H 1.0904019 56 6 C 109 1 H 1.0885044 56 6 C 110 1 H 1.0949438 8 42 Mo 111 7 N 1.7489075 111 7 N 112 7 N 1.2346634 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 66 1.0933358 1.1078346 1.0848405 6 C 6 C 26 1.5267341 1.5374732 1.5186644 6 C 7 N 9 1.4564647 1.4692422 1.4453453 7 N 7 N 1 1.2346634 1.2346634 1.2346634 6 C 17 Cl 3 1.7950943 1.7954674 1.7948930 7 N 42 Mo 4 1.9548307 2.0476954 1.7489075 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -12.13 11.36 15.11 20.99 21.62 26.29 eigval : 30.23 32.69 41.98 44.55 55.47 58.51 eigval : 69.34 75.99 78.92 82.80 91.13 93.37 eigval : 96.98 106.00 109.57 117.06 124.59 136.00 eigval : 138.51 143.38 147.15 154.96 156.18 161.72 eigval : 165.52 180.44 186.63 199.88 207.38 213.26 eigval : 217.25 223.99 233.55 240.01 243.69 250.17 eigval : 259.21 262.38 270.64 277.42 287.63 293.98 eigval : 300.59 305.04 314.49 319.12 334.56 335.92 eigval : 344.66 345.71 359.87 365.49 371.07 371.95 eigval : 377.14 385.64 392.55 414.45 425.44 431.82 eigval : 439.44 442.32 450.73 461.74 470.50 481.25 eigval : 483.17 496.30 503.10 518.85 526.39 528.26 eigval : 535.36 542.35 571.46 580.79 591.23 623.94 eigval : 635.45 650.23 664.24 671.17 676.94 734.79 eigval : 770.62 771.68 779.98 780.94 794.40 797.07 eigval : 798.08 809.99 814.99 819.33 826.68 845.97 eigval : 847.45 859.98 867.10 868.11 877.56 886.32 eigval : 888.51 892.85 901.04 909.53 911.85 926.74 eigval : 937.56 943.88 946.55 952.30 959.65 962.45 eigval : 967.08 969.16 973.09 977.49 985.61 986.31 eigval : 991.22 999.12 1005.69 1008.59 1017.91 1022.10 eigval : 1043.78 1046.67 1051.40 1053.52 1053.68 1059.96 eigval : 1062.69 1066.13 1072.95 1075.52 1076.72 1077.38 eigval : 1084.97 1090.95 1092.45 1094.94 1097.80 1099.26 eigval : 1105.21 1106.93 1107.88 1113.20 1113.46 1115.90 eigval : 1118.01 1121.59 1123.53 1125.50 1137.98 1144.54 eigval : 1149.15 1150.40 1153.96 1158.80 1160.46 1162.12 eigval : 1164.90 1166.55 1168.70 1174.44 1178.01 1178.80 eigval : 1190.66 1206.74 1210.42 1212.46 1218.04 1226.28 eigval : 1227.07 1232.59 1236.41 1240.02 1240.35 1245.20 eigval : 1246.27 1247.49 1250.04 1252.60 1254.37 1255.00 eigval : 1255.63 1258.04 1261.23 1261.30 1263.88 1268.85 eigval : 1269.94 1275.03 1281.53 1286.58 1292.57 1294.46 eigval : 1297.25 1310.69 1320.22 1326.29 1327.33 1328.55 eigval : 1333.91 1336.65 1337.48 1338.91 1339.52 1340.96 eigval : 1341.23 1343.28 1344.22 1346.29 1347.11 1347.78 eigval : 1348.01 1350.05 1354.17 1355.17 1360.37 1360.66 eigval : 1364.01 1364.69 1365.70 1366.76 1426.07 1428.63 eigval : 1433.98 1456.19 1458.19 1461.25 1464.45 1466.23 eigval : 1468.86 1469.92 1472.11 1477.41 1477.82 1480.65 eigval : 1481.80 1482.83 1484.24 1484.53 1486.26 1489.84 eigval : 1491.43 1492.57 1495.01 1498.69 1501.63 1502.37 eigval : 1508.14 1508.73 1513.88 1514.19 1532.64 1532.91 eigval : 1538.57 1701.94 2759.48 2764.26 2771.13 2771.51 eigval : 2822.27 2832.23 2836.31 2841.75 2866.06 2884.86 eigval : 2916.22 2935.28 2939.43 2946.30 2948.76 2949.01 eigval : 2951.53 2951.77 2953.45 2953.72 2955.33 2957.62 eigval : 2959.22 2960.32 2961.81 2962.75 2963.65 2963.77 eigval : 2964.04 2965.01 2967.82 2969.33 2969.64 2971.22 eigval : 2974.32 2976.74 2977.03 2979.18 2980.50 2981.02 eigval : 2982.16 2982.40 2982.79 2983.15 2984.56 2984.82 eigval : 2985.38 2985.66 2987.24 2987.76 2989.18 2989.36 eigval : 2990.22 2991.57 2992.39 2994.85 2996.34 3000.03 eigval : 3003.65 3006.67 3006.73 3012.51 3014.24 3018.17 eigval : 3045.17 3070.63 3190.98 reduced masses (amu) 1: 23.69 2: 24.67 3: 20.38 4: 22.93 5: 18.89 6: 20.05 7: 15.16 8: 27.54 9: 24.25 10: 23.61 11: 20.06 12: 24.40 13: 20.61 14: 22.62 15: 17.40 16: 16.30 17: 16.77 18: 13.41 19: 17.35 20: 11.52 21: 20.00 22: 14.21 23: 12.37 24: 16.04 25: 14.37 26: 12.70 27: 12.64 28: 13.54 29: 14.25 30: 10.29 31: 12.70 32: 10.57 33: 10.50 34: 10.44 35: 10.76 36: 14.91 37: 10.76 38: 16.85 39: 11.79 40: 25.09 41: 35.52 42: 9.04 43: 35.45 44: 16.45 45: 19.21 46: 12.59 47: 14.21 48: 13.24 49: 11.06 50: 12.66 51: 10.68 52: 10.35 53: 8.49 54: 6.66 55: 9.13 56: 11.12 57: 11.26 58: 10.93 59: 12.26 60: 15.17 61: 9.48 62: 12.27 63: 9.61 64: 8.59 65: 8.20 66: 11.00 67: 9.38 68: 9.04 69: 9.98 70: 10.41 71: 9.23 72: 10.33 73: 10.57 74: 11.47 75: 10.11 76: 11.44 77: 10.29 78: 12.63 79: 12.92 80: 9.78 81: 10.04 82: 19.27 83: 9.11 84: 11.03 85: 7.99 86: 8.60 87: 8.27 88: 8.37 89: 9.16 90: 8.44 91: 9.53 92: 9.57 93: 15.66 94: 15.76 95: 35.65 96: 13.63 97: 5.57 98: 7.20 99: 3.68 100: 3.73 101: 8.45 102: 3.92 103: 7.07 104: 5.52 105: 5.85 106: 5.14 107: 4.31 108: 4.89 109: 5.47 110: 5.37 111: 5.96 112: 5.33 113: 5.80 114: 5.29 115: 5.76 116: 5.42 117: 7.87 118: 8.19 119: 7.85 120: 7.39 121: 7.06 122: 7.56 123: 6.04 124: 5.01 125: 7.60 126: 7.18 127: 7.60 128: 7.12 129: 7.19 130: 7.30 131: 6.24 132: 7.17 133: 7.99 134: 7.75 135: 8.30 136: 8.53 137: 8.24 138: 8.42 139: 7.42 140: 6.74 141: 8.42 142: 6.42 143: 6.10 144: 6.89 145: 7.48 146: 7.21 147: 7.30 148: 5.99 149: 5.26 150: 5.24 151: 5.73 152: 6.02 153: 7.97 154: 7.94 155: 5.62 156: 6.85 157: 6.39 158: 5.54 159: 6.55 160: 5.89 161: 6.78 162: 6.16 163: 8.61 164: 8.24 165: 8.01 166: 8.82 167: 5.02 168: 6.08 169: 6.04 170: 7.97 171: 6.84 172: 5.61 173: 6.80 174: 5.77 175: 8.05 176: 5.71 177: 6.38 178: 4.62 179: 4.95 180: 7.44 181: 5.48 182: 2.91 183: 6.02 184: 5.34 185: 4.31 186: 3.26 187: 4.28 188: 4.16 189: 4.65 190: 3.38 191: 3.43 192: 3.41 193: 3.77 194: 3.79 195: 3.81 196: 3.24 197: 3.33 198: 3.35 199: 3.83 200: 3.98 201: 5.13 202: 5.69 203: 3.61 204: 3.71 205: 3.16 206: 3.31 207: 3.10 208: 3.42 209: 3.85 210: 4.08 211: 4.11 212: 5.09 213: 3.97 214: 4.39 215: 4.34 216: 4.35 217: 4.36 218: 4.71 219: 4.37 220: 4.34 221: 4.44 222: 4.16 223: 4.13 224: 4.50 225: 4.58 226: 4.99 227: 4.51 228: 4.68 229: 4.42 230: 5.01 231: 4.56 232: 4.52 233: 4.69 234: 4.52 235: 4.62 236: 4.34 237: 4.84 238: 4.62 239: 1.99 240: 1.98 241: 2.00 242: 1.97 243: 1.94 244: 1.94 245: 1.95 246: 1.94 247: 1.91 248: 1.91 249: 2.03 250: 1.86 251: 1.93 252: 1.91 253: 1.91 254: 1.91 255: 1.93 256: 1.89 257: 1.94 258: 1.84 259: 1.95 260: 1.94 261: 1.92 262: 1.98 263: 1.91 264: 1.90 265: 1.93 266: 1.90 267: 1.87 268: 1.89 269: 1.82 270: 1.80 271: 1.78 272: 13.89 273: 1.75 274: 1.92 275: 1.79 276: 1.79 277: 1.46 278: 1.72 279: 1.71 280: 1.70 281: 1.55 282: 1.57 283: 1.81 284: 1.76 285: 1.75 286: 1.86 287: 1.92 288: 1.78 289: 1.87 290: 1.88 291: 1.83 292: 1.76 293: 1.85 294: 1.74 295: 1.92 296: 1.81 297: 1.71 298: 1.86 299: 1.86 300: 1.94 301: 1.70 302: 1.94 303: 1.71 304: 1.83 305: 1.89 306: 1.51 307: 1.57 308: 1.56 309: 1.63 310: 1.66 311: 1.61 312: 1.54 313: 1.70 314: 1.57 315: 1.57 316: 1.71 317: 1.70 318: 1.59 319: 1.67 320: 1.66 321: 1.84 322: 1.62 323: 1.91 324: 1.75 325: 1.82 326: 1.80 327: 1.79 328: 1.73 329: 1.57 330: 1.80 331: 1.66 332: 1.64 333: 1.63 334: 1.73 335: 1.62 336: 1.54 337: 1.68 338: 1.70 339: 1.80 IR intensities (km·mol⁻¹) 1: 0.19 2: 0.02 3: 0.12 4: 0.23 5: 0.11 6: 0.51 7: 1.51 8: 0.24 9: 0.55 10: 1.29 11: 1.15 12: 0.42 13: 0.65 14: 0.25 15: 2.34 16: 0.41 17: 2.52 18: 0.74 19: 1.76 20: 3.44 21: 0.19 22: 0.18 23: 1.59 24: 0.25 25: 0.14 26: 0.89 27: 2.46 28: 0.50 29: 1.10 30: 1.55 31: 0.38 32: 2.69 33: 2.06 34: 0.47 35: 1.38 36: 6.42 37: 3.29 38: 2.92 39: 0.85 40: 3.17 41: 14.66 42: 8.39 43: 4.56 44: 2.63 45: 3.43 46: 23.03 47: 0.86 48: 5.03 49: 5.55 50: 4.44 51: 1.84 52: 15.47 53: 1.51 54: 46.46 55: 57.78 56: 5.41 57: 15.04 58: 21.28 59: 11.48 60: 33.19 61: 9.41 62: 17.37 63: 8.86 64: 2.08 65: 3.34 66: 8.09 67: 4.94 68: 9.60 69: 5.87 70: 2.20 71: 1.43 72: 1.80 73: 6.22 74: 0.89 75: 1.50 76: 9.99 77: 1.03 78: 12.65 79: 13.96 80: 13.21 81: 10.74 82: 13.67 83: 13.79 84: 5.38 85: 10.40 86: 20.51 87: 23.19 88: 9.47 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option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 12.129936632890171 ................................................... : SETUP : :.................................................: : # frequencies 333 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 12.13 -2.27411 ( 0.35%) -1.47609 ( 99.65%) -1.47885 2 11.36 -2.31319 ( 0.27%) -1.49564 ( 99.73%) -1.49781 3 15.11 -2.14415 ( 0.83%) -1.41109 ( 99.17%) -1.41715 4 20.99 -1.94944 ( 3.01%) -1.31369 ( 96.99%) -1.33283 5 21.62 -1.93193 ( 3.38%) -1.30493 ( 96.62%) -1.32610 6 26.29 -1.81610 ( 7.10%) -1.24695 ( 92.90%) -1.28737 7 30.23 -1.73361 ( 11.78%) -1.20565 ( 88.22%) -1.26784 8 32.69 -1.68725 ( 15.45%) -1.18242 ( 84.55%) -1.26042 9 41.98 -1.53940 ( 33.21%) -1.10830 ( 66.79%) -1.25145 10 44.55 -1.50439 ( 38.66%) -1.09073 ( 61.34%) -1.25065 11 55.47 -1.37509 ( 60.24%) -1.02577 ( 39.76%) -1.23620 12 58.51 -1.34367 ( 65.22%) -1.00996 ( 34.78%) -1.22763 13 69.34 -1.24385 ( 78.72%) -0.95966 ( 21.28%) -1.18338 14 75.99 -1.19020 ( 84.21%) -0.93256 ( 15.79%) -1.14953 15 78.92 -1.16803 ( 86.12%) -0.92134 ( 13.88%) -1.13379 16 82.80 -1.13991 ( 88.27%) -0.90710 ( 11.73%) -1.11259 17 91.13 -1.08398 ( 91.69%) -0.87873 ( 8.31%) -1.06692 18 93.37 -1.06980 ( 92.40%) -0.87152 ( 7.60%) -1.05473 19 96.98 -1.04776 ( 93.40%) -0.86030 ( 6.60%) -1.03539 20 106.00 -0.99607 ( 95.28%) -0.83394 ( 4.72%) -0.98842 21 109.57 -0.97691 ( 95.84%) -0.82414 ( 4.16%) -0.97056 22 117.06 -0.93869 ( 96.78%) -0.80455 ( 3.22%) -0.93437 23 124.59 -0.90275 ( 97.47%) -0.78607 ( 2.53%) -0.89980 24 136.00 -0.85253 ( 98.21%) -0.76012 ( 1.79%) -0.85087 25 138.51 -0.84206 ( 98.33%) -0.75469 ( 1.67%) -0.84060 26 143.38 -0.82237 ( 98.54%) -0.74446 ( 1.46%) -0.82123 27 147.15 -0.80763 ( 98.68%) -0.73678 ( 1.32%) -0.80670 28 154.96 -0.77829 ( 98.93%) -0.72145 ( 1.07%) -0.77768 29 156.18 -0.77386 ( 98.96%) -0.71913 ( 1.04%) -0.77329 30 161.72 -0.75420 ( 99.09%) -0.70881 ( 0.91%) -0.75379 31 165.52 -0.74113 ( 99.17%) -0.70193 ( 0.83%) -0.74081 32 180.44 -0.69285 ( 99.41%) -0.67635 ( 0.59%) -0.69275 33 186.63 -0.67413 ( 99.49%) -0.66637 ( 0.51%) -0.67409 34 199.88 -0.63631 ( 99.61%) -0.64605 ( 0.39%) -0.63635 35 207.38 -0.61615 ( 99.66%) -0.63513 ( 0.34%) -0.61622 36 213.26 -0.60093 ( 99.70%) -0.62685 ( 0.30%) -0.60101 37 217.25 -0.59090 ( 99.72%) -0.62136 ( 0.28%) -0.59099 38 223.99 -0.57443 ( 99.75%) -0.61232 ( 0.25%) -0.57452 39 233.55 -0.55202 ( 99.79%) -0.59993 ( 0.21%) -0.55212 40 240.01 -0.53750 ( 99.81%) -0.59185 ( 0.19%) -0.53761 41 243.69 -0.52944 ( 99.82%) -0.58733 ( 0.18%) -0.52954 42 250.17 -0.51562 ( 99.84%) -0.57957 ( 0.16%) -0.51572 43 259.21 -0.49704 ( 99.86%) -0.56905 ( 0.14%) -0.49714 44 262.38 -0.49071 ( 99.87%) -0.56544 ( 0.13%) -0.49081 45 270.64 -0.47469 ( 99.88%) -0.55626 ( 0.12%) -0.47478 46 277.42 -0.46200 ( 99.89%) -0.54894 ( 0.11%) -0.46209 47 287.63 -0.44362 ( 99.91%) -0.53823 ( 0.09%) -0.44370 48 293.98 -0.43260 ( 99.92%) -0.53176 ( 0.08%) -0.43268 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.637E+24 29889.926 179.564 189.012 ROT 0.819E+08 888.752 2.981 39.190 INT 0.521E+32 30778.679 182.545 228.202 TR 0.213E+29 1481.254 4.968 45.844 TOT 32259.9327 187.5132 274.0464 1146.6102 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.514095E-01 0.104208E+01 0.130208E+00 0.911869E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -143.881301173476 Eh :: ::.................................................:: :: total energy -144.793170355269 Eh :: :: zero point energy 0.990667998472 Eh :: :: G(RRHO) w/o ZPVE -0.078798816679 Eh :: :: G(RRHO) contrib. 0.911869181793 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -144.793170355269 Eh | | TOTAL ENTHALPY -143.751092881649 Eh | | TOTAL FREE ENERGY -143.881301173476 Eh | | GRADIENT NORM 0.000373188615 Eh/α | | HOMO-LUMO GAP 2.223376104877 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:32.688 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 38.781 sec * cpu-time: 0 d, 0 h, 7 min, 17.475 sec * ratio c/w: 11.281 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.608 sec * cpu-time: 0 d, 0 h, 0 min, 5.437 sec * ratio c/w: 8.942 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.559 sec * cpu-time: 0 d, 0 h, 2 min, 3.595 sec * ratio c/w: 10.692 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 26.227 sec * cpu-time: 0 d, 0 h, 5 min, 5.904 sec * ratio c/w: 11.664 speedup