----------------------------------------------------------- | ===================== | | 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 12:29:33.511 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node305 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 255 : : # atomic orbitals 254 : : # shells 142 : : # electrons 280 : : 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 -158.4619699 -0.158462E+03 0.693E+00 0.88 0.0 T 2 -157.9368269 0.525143E+00 0.890E+00 1.69 1.0 T 3 -159.8237872 -0.188696E+01 0.320E+00 0.91 1.0 T 4 -159.8005717 0.232155E-01 0.241E+00 0.28 1.0 T 5 -159.9077766 -0.107205E+00 0.142E+00 1.16 1.0 T 6 -159.9448520 -0.370755E-01 0.159E+00 0.49 1.0 T 7 -159.9587702 -0.139182E-01 0.261E-01 0.57 1.0 T 8 -159.9588036 -0.333592E-04 0.200E-01 0.53 1.0 T 9 -159.9591708 -0.367187E-03 0.769E-02 0.59 1.0 T 10 -159.9593358 -0.164990E-03 0.298E-02 0.57 1.0 T 11 -159.9593509 -0.151657E-04 0.276E-02 0.58 1.0 T 12 -159.9593500 0.978585E-06 0.133E-02 0.58 1.0 T 13 -159.9593568 -0.685794E-05 0.425E-03 0.58 2.5 T 14 -159.9593571 -0.255880E-06 0.266E-03 0.58 4.0 T 15 -159.9593571 -0.553949E-07 0.643E-04 0.58 16.7 T 16 -159.9593571 -0.469379E-08 0.536E-04 0.58 20.0 T *** convergence criteria satisfied after 16 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8575042 -23.3339 ... ... ... ... 134 2.0000 -0.4083985 -11.1131 135 2.0000 -0.4071635 -11.0795 136 2.0000 -0.4036748 -10.9846 137 2.0000 -0.3976138 -10.8196 138 2.0000 -0.3963787 -10.7860 139 2.0000 -0.3909542 -10.6384 140 2.0000 -0.3502239 -9.5301 (HOMO) 141 0.0000 -0.3289185 -8.9503 (LUMO) 142 0.0000 -0.3245032 -8.8302 143 -0.3069230 -8.3518 144 -0.3028027 -8.2397 145 -0.3017230 -8.2103 ... ... ... 254 1.5600991 42.4525 ------------------------------------------------------------- HL-Gap 0.0213054 Eh 0.5797 eV Fermi-level -0.3395757 Eh -9.2403 eV SCC (total) 0 d, 0 h, 0 min, 0.236 sec SCC setup ... 0 min, 0.003 sec ( 1.266%) Dispersion ... 0 min, 0.002 sec ( 1.039%) classical contributions ... 0 min, 0.000 sec ( 0.096%) integral evaluation ... 0 min, 0.010 sec ( 4.041%) iterations ... 0 min, 0.181 sec ( 76.791%) molecular gradient ... 0 min, 0.038 sec ( 16.156%) printout ... 0 min, 0.001 sec ( 0.586%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -158.115729455234 Eh :: :: total w/o Gsasa/hb -158.073202604626 Eh :: :: gradient norm 0.121106056666 Eh/a0 :: :: HOMO-LUMO gap 0.579748183792 eV :: ::.................................................:: :: SCC energy -159.959357139406 Eh :: :: -> isotropic ES 0.408616513877 Eh :: :: -> anisotropic ES -0.034631700538 Eh :: :: -> anisotropic XC 0.065210925244 Eh :: :: -> dispersion -0.127571526789 Eh :: :: -> Gsolv -0.108293811985 Eh :: :: -> Gelec -0.065766961376 Eh :: :: -> Gsasa -0.047050730480 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.838735142773 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 261 : : ANC micro-cycles 20 : : degrees of freedom 255 : :.................................................: : 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 1.0012033321162987E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010079 0.010109 0.010175 0.010230 0.010319 0.010433 0.010595 0.010799 0.010906 0.011132 0.011360 Highest eigenvalues 2.104100 2.104842 2.105870 2.224674 2.227298 2.282969 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -159.9593571 -0.159959E+03 0.145E-04 0.58 0.0 T 2 -159.9593571 -0.211912E-09 0.193E-04 0.58 55.4 T 3 -159.9593571 -0.375536E-09 0.690E-05 0.58 155.5 T SCC iter. ... 0 min, 0.036 sec gradient ... 0 min, 0.038 sec * total energy : -158.1157295 Eh change -0.5032291E-08 Eh gradient norm : 0.1211081 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3988662 α lambda -0.2253256E-01 maximum displ.: 0.0927551 α in ANC's #13, #56, #68, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -160.0367886 -0.160037E+03 0.246E-01 0.61 0.0 T 2 -160.0367140 0.746085E-04 0.308E-01 0.65 1.0 T 3 -160.0372077 -0.493683E-03 0.138E-01 0.61 1.0 T 4 -160.0371814 0.263320E-04 0.917E-02 0.62 1.0 T 5 -160.0372854 -0.104037E-03 0.480E-02 0.60 1.0 T 6 -160.0373322 -0.468107E-04 0.193E-02 0.61 1.0 T 7 -160.0373366 -0.432606E-05 0.741E-03 0.61 1.4 T 8 -160.0373365 0.133862E-07 0.532E-03 0.60 2.0 T 9 -160.0373369 -0.381598E-06 0.232E-03 0.61 4.6 T 10 -160.0373370 -0.907666E-07 0.116E-03 0.61 9.2 T 11 -160.0373370 -0.172082E-07 0.711E-04 0.61 15.1 T 12 -160.0373370 -0.581738E-08 0.253E-04 0.61 42.4 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.038 sec * total energy : -158.1306132 Eh change -0.1488378E-01 Eh gradient norm : 0.0380671 Eh/α predicted -0.1307485E-01 ( -12.15%) displ. norm : 0.5327178 α lambda -0.8666436E-02 maximum displ.: 0.1907028 α in ANC's #13, #18, #12, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -160.0854753 -0.160085E+03 0.246E-01 0.64 0.0 T 2 -160.0834326 0.204273E-02 0.395E-01 0.54 1.0 T 3 -160.0860154 -0.258283E-02 0.127E-01 0.62 1.0 T 4 -160.0860974 -0.820412E-04 0.127E-01 0.60 1.0 T 5 -160.0861573 -0.599130E-04 0.459E-02 0.61 1.0 T 6 -160.0861800 -0.226551E-04 0.146E-02 0.60 1.0 T 7 -160.0861807 -0.700693E-06 0.650E-03 0.60 1.6 T 8 -160.0861809 -0.231244E-06 0.521E-03 0.60 2.1 T 9 -160.0861811 -0.206386E-06 0.152E-03 0.60 7.0 T 10 -160.0861812 -0.628855E-07 0.649E-04 0.60 16.5 T 11 -160.0861812 -0.157803E-08 0.582E-04 0.60 18.4 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.038 sec * total energy : -158.1366009 Eh change -0.5987694E-02 Eh gradient norm : 0.0190692 Eh/α predicted -0.5562947E-02 ( -7.09%) displ. norm : 0.6056831 α lambda -0.5085419E-02 maximum displ.: 0.2737558 α in ANC's #13, #12, #18, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -160.1007917 -0.160101E+03 0.215E-01 0.59 0.0 T 2 -160.0990615 0.173015E-02 0.351E-01 0.54 1.0 T 3 -160.1012504 -0.218893E-02 0.119E-01 0.60 1.0 T 4 -160.1013449 -0.944591E-04 0.949E-02 0.58 1.0 T 5 -160.1013530 -0.808185E-05 0.402E-02 0.57 1.0 T 6 -160.1013687 -0.156939E-04 0.146E-02 0.58 1.0 T 7 -160.1013722 -0.353980E-05 0.391E-03 0.58 2.7 T 8 -160.1013723 -0.693216E-07 0.206E-03 0.58 5.2 T 9 -160.1013723 -0.659065E-07 0.143E-03 0.58 7.5 T 10 -160.1013724 -0.498026E-07 0.862E-04 0.58 12.4 T 11 -160.1013724 -0.217941E-07 0.303E-04 0.58 35.4 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.038 sec * total energy : -158.1405927 Eh change -0.3991776E-02 Eh gradient norm : 0.0203650 Eh/α predicted -0.3475720E-02 ( -12.93%) displ. norm : 0.6938236 α lambda -0.4326954E-02 maximum displ.: 0.3149046 α in ANC's #13, #12, #18, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -160.1010901 -0.160101E+03 0.215E-01 0.56 0.0 T 2 -160.1000770 0.101311E-02 0.330E-01 0.51 1.0 T 3 -160.1014068 -0.132982E-02 0.106E-01 0.56 1.0 T 4 -160.1013949 0.119310E-04 0.972E-02 0.53 1.0 T 5 -160.1014865 -0.916197E-04 0.371E-02 0.54 1.0 T 6 -160.1015008 -0.142685E-04 0.904E-03 0.54 1.2 T 7 -160.1015014 -0.629185E-06 0.390E-03 0.54 2.7 T 8 -160.1015015 -0.827679E-07 0.273E-03 0.54 3.9 T 9 -160.1015016 -0.993677E-07 0.142E-03 0.54 7.5 T 10 -160.1015016 -0.328599E-07 0.719E-04 0.54 14.9 T 11 -160.1015016 -0.230901E-08 0.512E-04 0.54 21.0 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.038 sec * total energy : -158.1439651 Eh change -0.3372438E-02 Eh gradient norm : 0.0191934 Eh/α predicted -0.3204962E-02 ( -4.97%) displ. norm : 0.6053121 α lambda -0.3067836E-02 maximum displ.: 0.2343982 α in ANC's #13, #12, #18, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -160.1004723 -0.160100E+03 0.216E-01 0.52 0.0 T 2 -160.0995537 0.918585E-03 0.356E-01 0.49 1.0 T 3 -160.1007197 -0.116595E-02 0.885E-02 0.54 1.0 T 4 -160.1006604 0.592625E-04 0.804E-02 0.50 1.0 T 5 -160.1007911 -0.130724E-03 0.168E-02 0.52 1.0 T 6 -160.1007945 -0.336055E-05 0.706E-03 0.52 1.5 T 7 -160.1007954 -0.954068E-06 0.358E-03 0.52 3.0 T 8 -160.1007957 -0.249476E-06 0.161E-03 0.52 6.7 T 9 -160.1007958 -0.105185E-06 0.832E-04 0.52 12.9 T 10 -160.1007958 -0.127120E-07 0.426E-04 0.52 25.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -158.1462539 Eh change -0.2288794E-02 Eh gradient norm : 0.0143996 Eh/α predicted -0.2095952E-02 ( -8.43%) displ. norm : 0.5404162 α lambda -0.2011462E-02 maximum displ.: 0.2089366 α in ANC's #12, #18, #13, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -160.1025543 -0.160103E+03 0.169E-01 0.51 0.0 T 2 -160.1021938 0.360509E-03 0.252E-01 0.48 1.0 T 3 -160.1026535 -0.459748E-03 0.748E-02 0.51 1.0 T 4 -160.1025831 0.704164E-04 0.781E-02 0.49 1.0 T 5 -160.1026982 -0.115126E-03 0.119E-02 0.50 1.0 T 6 -160.1027017 -0.346413E-05 0.536E-03 0.50 2.0 T 7 -160.1027020 -0.306736E-06 0.296E-03 0.50 3.6 T 8 -160.1027022 -0.212543E-06 0.160E-03 0.50 6.7 T 9 -160.1027023 -0.367306E-07 0.526E-04 0.50 20.4 T 10 -160.1027023 -0.254019E-08 0.341E-04 0.50 31.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -158.1477730 Eh change -0.1519021E-02 Eh gradient norm : 0.0109874 Eh/α predicted -0.1299457E-02 ( -14.45%) displ. norm : 0.5218823 α lambda -0.1485336E-02 maximum displ.: 0.1919239 α in ANC's #12, #14, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -160.1070661 -0.160107E+03 0.170E-01 0.49 0.0 T 2 -160.1067786 0.287448E-03 0.235E-01 0.48 1.0 T 3 -160.1071388 -0.360145E-03 0.794E-02 0.51 1.0 T 4 -160.1070850 0.537982E-04 0.898E-02 0.48 1.0 T 5 -160.1071861 -0.101088E-03 0.128E-02 0.49 1.0 T 6 -160.1071880 -0.192176E-05 0.707E-03 0.50 1.5 T 7 -160.1071883 -0.354439E-06 0.480E-03 0.50 2.2 T 8 -160.1071886 -0.282147E-06 0.139E-03 0.50 7.7 T 9 -160.1071887 -0.532735E-07 0.870E-04 0.50 12.3 T 10 -160.1071887 -0.287396E-07 0.370E-04 0.50 28.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -158.1488568 Eh change -0.1083849E-02 Eh gradient norm : 0.0102569 Eh/α predicted -0.9449480E-03 ( -12.82%) displ. norm : 0.5551300 α lambda -0.1228287E-02 maximum displ.: 0.1940673 α in ANC's #12, #5, #14, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -160.1077848 -0.160108E+03 0.126E-01 0.48 0.0 T 2 -160.1077154 0.694466E-04 0.106E-01 0.47 1.0 T 3 -160.1076726 0.428226E-04 0.110E-01 0.50 1.0 T 4 -160.1078211 -0.148566E-03 0.593E-02 0.48 1.0 T 5 -160.1078471 -0.259162E-04 0.128E-02 0.48 1.0 T 6 -160.1078501 -0.308017E-05 0.352E-03 0.49 3.0 T 7 -160.1078503 -0.114259E-06 0.253E-03 0.49 4.2 T 8 -160.1078503 -0.231006E-07 0.131E-03 0.49 8.2 T 9 -160.1078503 -0.138638E-07 0.695E-04 0.49 15.4 T 10 -160.1078503 -0.919306E-08 0.277E-04 0.49 38.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.038 sec * total energy : -158.1497236 Eh change -0.8667502E-03 Eh gradient norm : 0.0132217 Eh/α predicted -0.8034041E-03 ( -7.31%) displ. norm : 0.5305917 α lambda -0.1150552E-02 maximum displ.: 0.1815579 α in ANC's #8, #14, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -160.1117857 -0.160112E+03 0.126E-01 0.49 0.0 T 2 -160.1117505 0.352092E-04 0.105E-01 0.49 1.0 T 3 -160.1117651 -0.146213E-04 0.757E-02 0.50 1.0 T 4 -160.1117400 0.251221E-04 0.895E-02 0.48 1.0 T 5 -160.1118406 -0.100606E-03 0.137E-02 0.49 1.0 T 6 -160.1118427 -0.217082E-05 0.456E-03 0.49 2.4 T 7 -160.1118428 -0.604167E-07 0.237E-03 0.49 4.5 T 8 -160.1118429 -0.570641E-07 0.193E-03 0.49 5.6 T 9 -160.1118429 -0.101204E-07 0.654E-04 0.49 16.4 T 10 -160.1118429 -0.682002E-08 0.311E-04 0.49 34.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -158.1504326 Eh change -0.7090651E-03 Eh gradient norm : 0.0163833 Eh/α predicted -0.7372652E-03 ( 3.98%) displ. norm : 0.4536109 α lambda -0.9076322E-03 maximum displ.: 0.1942834 α in ANC's #8, #5, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -160.1096584 -0.160110E+03 0.120E-01 0.48 0.0 T 2 -160.1094134 0.245066E-03 0.164E-01 0.47 1.0 T 3 -160.1097148 -0.301421E-03 0.687E-02 0.50 1.0 T 4 -160.1097327 -0.178866E-04 0.633E-02 0.49 1.0 T 5 -160.1097502 -0.175127E-04 0.123E-02 0.49 1.0 T 6 -160.1097519 -0.172675E-05 0.446E-03 0.49 2.4 T 7 -160.1097520 -0.760846E-07 0.211E-03 0.49 5.1 T 8 -160.1097520 -0.331259E-07 0.167E-03 0.49 6.4 T 9 -160.1097520 -0.100305E-07 0.588E-04 0.49 18.2 T 10 -160.1097520 -0.322305E-08 0.275E-04 0.49 39.0 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -158.1509838 Eh change -0.5512156E-03 Eh gradient norm : 0.0115594 Eh/α predicted -0.5471944E-03 ( -0.73%) displ. norm : 0.3531233 α lambda -0.6206108E-03 maximum displ.: 0.1734639 α in ANC's #8, #9, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -160.1109934 -0.160111E+03 0.733E-02 0.51 0.0 T 2 -160.1109763 0.171376E-04 0.715E-02 0.49 1.0 T 3 -160.1109994 -0.231283E-04 0.516E-02 0.51 1.0 T 4 -160.1110132 -0.138263E-04 0.393E-02 0.50 1.0 T 5 -160.1110176 -0.434312E-05 0.121E-02 0.50 1.0 T 6 -160.1110205 -0.299204E-05 0.543E-03 0.50 2.0 T 7 -160.1110213 -0.752571E-06 0.228E-03 0.50 4.7 T 8 -160.1110213 -0.334167E-07 0.878E-04 0.50 12.2 T 9 -160.1110213 -0.127171E-07 0.364E-04 0.50 29.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1514057 Eh change -0.4218554E-03 Eh gradient norm : 0.0071711 Eh/α predicted -0.3490076E-03 ( -17.27%) displ. norm : 0.4280145 α lambda -0.5281270E-03 maximum displ.: 0.2223986 α in ANC's #8, #9, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -160.1108304 -0.160111E+03 0.831E-02 0.51 0.0 T 2 -160.1107178 0.112529E-03 0.947E-02 0.49 1.0 T 3 -160.1108342 -0.116409E-03 0.624E-02 0.52 1.0 T 4 -160.1108501 -0.158770E-04 0.354E-02 0.51 1.0 T 5 -160.1108736 -0.234916E-04 0.610E-03 0.51 1.8 T 6 -160.1108744 -0.783443E-06 0.276E-03 0.51 3.9 T 7 -160.1108746 -0.228769E-06 0.154E-03 0.51 7.0 T 8 -160.1108746 -0.242770E-08 0.979E-04 0.51 11.0 T 9 -160.1108746 -0.791459E-08 0.326E-04 0.51 32.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1517719 Eh change -0.3661885E-03 Eh gradient norm : 0.0079335 Eh/α predicted -0.3124403E-03 ( -14.68%) displ. norm : 0.4336325 α lambda -0.4517178E-03 maximum displ.: 0.2244599 α in ANC's #8, #9, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -160.1105145 -0.160111E+03 0.100E-01 0.51 0.0 T 2 -160.1104340 0.805367E-04 0.136E-01 0.50 1.0 T 3 -160.1105314 -0.974450E-04 0.460E-02 0.52 1.0 T 4 -160.1104848 0.466009E-04 0.590E-02 0.50 1.0 T 5 -160.1105451 -0.603242E-04 0.816E-03 0.51 1.3 T 6 -160.1105461 -0.971836E-06 0.347E-03 0.51 3.1 T 7 -160.1105462 -0.109227E-06 0.156E-03 0.51 6.9 T 8 -160.1105463 -0.294299E-07 0.941E-04 0.51 11.4 T 9 -160.1105463 0.416094E-10 0.446E-04 0.51 24.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1521053 Eh change -0.3334525E-03 Eh gradient norm : 0.0072087 Eh/α predicted -0.2683316E-03 ( -19.53%) displ. norm : 0.4365817 α lambda -0.4155631E-03 maximum displ.: 0.2343632 α in ANC's #8, #9, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -160.1141909 -0.160114E+03 0.904E-02 0.51 0.0 T 2 -160.1141152 0.756990E-04 0.119E-01 0.50 1.0 T 3 -160.1142002 -0.850486E-04 0.463E-02 0.52 1.0 T 4 -160.1141731 0.271114E-04 0.528E-02 0.50 1.0 T 5 -160.1142142 -0.410530E-04 0.404E-03 0.51 2.7 T 6 -160.1142144 -0.265714E-06 0.268E-03 0.51 4.0 T 7 -160.1142146 -0.213529E-06 0.110E-03 0.51 9.7 T 8 -160.1142147 -0.346096E-07 0.742E-04 0.51 14.5 T 9 -160.1142147 -0.122004E-07 0.315E-04 0.51 34.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1524151 Eh change -0.3097381E-03 Eh gradient norm : 0.0090736 Eh/α predicted -0.2473876E-03 ( -20.13%) displ. norm : 0.5203572 α lambda -0.4277745E-03 maximum displ.: 0.2637608 α in ANC's #8, #9, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -160.1122739 -0.160112E+03 0.971E-02 0.50 0.0 T 2 -160.1121632 0.110712E-03 0.120E-01 0.50 1.0 T 3 -160.1122903 -0.127100E-03 0.581E-02 0.52 1.0 T 4 -160.1122853 0.499389E-05 0.546E-02 0.50 1.0 T 5 -160.1123159 -0.306392E-04 0.675E-03 0.50 1.6 T 6 -160.1123184 -0.243469E-05 0.284E-03 0.51 3.8 T 7 -160.1123185 -0.154653E-06 0.153E-03 0.51 7.0 T 8 -160.1123185 -0.227039E-07 0.845E-04 0.51 12.7 T 9 -160.1123185 -0.318141E-08 0.388E-04 0.51 27.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.038 sec * total energy : -158.1527223 Eh change -0.3072436E-03 Eh gradient norm : 0.0065862 Eh/α predicted -0.2718019E-03 ( -11.54%) displ. norm : 0.4745980 α lambda -0.4024930E-03 maximum displ.: 0.2491807 α in ANC's #8, #3, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -160.1160260 -0.160116E+03 0.815E-02 0.51 0.0 T 2 -160.1159878 0.382546E-04 0.817E-02 0.50 1.0 T 3 -160.1160174 -0.296136E-04 0.566E-02 0.51 1.0 T 4 -160.1160310 -0.136402E-04 0.438E-02 0.50 1.0 T 5 -160.1160470 -0.159922E-04 0.655E-03 0.51 1.6 T 6 -160.1160474 -0.404711E-06 0.362E-03 0.51 3.0 T 7 -160.1160476 -0.183114E-06 0.106E-03 0.51 10.2 T 8 -160.1160476 -0.746263E-08 0.569E-04 0.51 18.8 T 9 -160.1160476 -0.506563E-08 0.363E-04 0.51 29.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.038 sec * total energy : -158.1530029 Eh change -0.2806162E-03 Eh gradient norm : 0.0098252 Eh/α predicted -0.2465801E-03 ( -12.13%) displ. norm : 0.5105264 α lambda -0.3705143E-03 maximum displ.: 0.2505060 α in ANC's #8, #3, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -160.1131389 -0.160113E+03 0.946E-02 0.50 0.0 T 2 -160.1131031 0.358005E-04 0.103E-01 0.50 1.0 T 3 -160.1131495 -0.463943E-04 0.520E-02 0.51 1.0 T 4 -160.1131153 0.341878E-04 0.578E-02 0.49 1.0 T 5 -160.1131651 -0.498316E-04 0.812E-03 0.51 1.3 T 6 -160.1131663 -0.122536E-05 0.394E-03 0.51 2.7 T 7 -160.1131666 -0.291762E-06 0.145E-03 0.51 7.4 T 8 -160.1131666 -0.148795E-07 0.896E-04 0.51 12.0 T 9 -160.1131667 -0.172597E-07 0.417E-04 0.51 25.7 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1532689 Eh change -0.2659873E-03 Eh gradient norm : 0.0076344 Eh/α predicted -0.2335437E-03 ( -12.20%) displ. norm : 0.4790563 α lambda -0.3437445E-03 maximum displ.: 0.2266319 α in ANC's #3, #8, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -160.1138942 -0.160114E+03 0.737E-02 0.49 0.0 T 2 -160.1138603 0.339510E-04 0.555E-02 0.50 1.0 T 3 -160.1137210 0.139275E-03 0.915E-02 0.52 1.0 T 4 -160.1138736 -0.152578E-03 0.278E-02 0.50 1.0 T 5 -160.1139151 -0.415469E-04 0.679E-03 0.50 1.6 T 6 -160.1139167 -0.157258E-05 0.211E-03 0.50 5.1 T 7 -160.1139168 -0.968008E-07 0.150E-03 0.50 7.1 T 8 -160.1139168 -0.414360E-09 0.101E-03 0.50 10.6 T 9 -160.1139168 -0.246194E-07 0.305E-04 0.50 35.1 T 10 -160.1139168 -0.820819E-09 0.193E-04 0.50 55.5 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.038 sec * total energy : -158.1535392 Eh change -0.2702681E-03 Eh gradient norm : 0.0068234 Eh/α predicted -0.2113183E-03 ( -21.81%) displ. norm : 0.5082768 α lambda -0.3578006E-03 maximum displ.: 0.2549373 α in ANC's #3, #8, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -160.1135414 -0.160114E+03 0.910E-02 0.49 0.0 T 2 -160.1135138 0.275748E-04 0.906E-02 0.49 1.0 T 3 -160.1135433 -0.295462E-04 0.561E-02 0.50 1.0 T 4 -160.1135235 0.197723E-04 0.537E-02 0.48 1.0 T 5 -160.1135655 -0.419192E-04 0.830E-03 0.49 1.3 T 6 -160.1135669 -0.140373E-05 0.352E-03 0.50 3.0 T 7 -160.1135670 -0.850079E-07 0.162E-03 0.50 6.6 T 8 -160.1135670 -0.317760E-07 0.803E-04 0.49 13.4 T 9 -160.1135670 -0.136859E-08 0.370E-04 0.49 29.0 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.038 sec * total energy : -158.1538122 Eh change -0.2730181E-03 Eh gradient norm : 0.0065343 Eh/α predicted -0.2251192E-03 ( -17.54%) displ. norm : 0.5059948 α lambda -0.3032829E-03 maximum displ.: 0.2661350 α in ANC's #3, #7, #8, ... * RMSD in coord.: 0.8054139 α energy gain -0.3808275E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0030401280905007E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010116 0.010182 0.010256 0.010359 0.010609 0.010691 0.010887 0.011043 0.011433 0.011666 0.011766 Highest eigenvalues 2.174343 2.184553 2.198861 2.309003 2.337358 2.367682 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -160.1136956 -0.160114E+03 0.826E-02 0.48 0.0 T 2 -160.1136559 0.397533E-04 0.777E-02 0.48 1.0 T 3 -160.1136729 -0.170248E-04 0.670E-02 0.50 1.0 T 4 -160.1137080 -0.350610E-04 0.336E-02 0.49 1.0 T 5 -160.1137213 -0.133130E-04 0.694E-03 0.49 1.5 T 6 -160.1137224 -0.111746E-05 0.245E-03 0.49 4.4 T 7 -160.1137224 -0.355440E-07 0.153E-03 0.49 7.0 T 8 -160.1137224 -0.214756E-07 0.708E-04 0.49 15.1 T 9 -160.1137225 -0.107937E-08 0.408E-04 0.49 26.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.038 sec * total energy : -158.1540380 Eh change -0.2257489E-03 Eh gradient norm : 0.0060835 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0717929 α lambda -0.1103500E-03 maximum displ.: 0.0286160 α in ANC's #3, #7, #16, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -160.1158457 -0.160116E+03 0.323E-02 0.49 0.0 T 2 -160.1158454 0.327369E-06 0.360E-02 0.50 1.0 T 3 -160.1158496 -0.414391E-05 0.109E-02 0.49 1.0 T 4 -160.1158489 0.666681E-06 0.857E-03 0.50 1.3 T 5 -160.1158497 -0.759575E-06 0.386E-03 0.49 2.8 T 6 -160.1158499 -0.203420E-06 0.184E-03 0.50 5.8 T 7 -160.1158499 -0.308353E-07 0.855E-04 0.49 12.5 T 8 -160.1158499 -0.231626E-08 0.507E-04 0.49 21.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1541358 Eh change -0.9782741E-04 Eh gradient norm : 0.0025250 Eh/α predicted -0.6152883E-04 ( -37.10%) displ. norm : 0.2050698 α lambda -0.2087556E-03 maximum displ.: 0.0890946 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -160.1180788 -0.160118E+03 0.625E-02 0.50 0.0 T 2 -160.1180765 0.226505E-05 0.599E-02 0.50 1.0 T 3 -160.1180883 -0.117974E-04 0.267E-02 0.49 1.0 T 4 -160.1180706 0.176600E-04 0.328E-02 0.50 1.0 T 5 -160.1180912 -0.205783E-04 0.686E-03 0.50 1.6 T 6 -160.1180917 -0.460368E-06 0.237E-03 0.50 4.5 T 7 -160.1180917 -0.407266E-07 0.124E-03 0.50 8.7 T 8 -160.1180917 -0.493017E-08 0.899E-04 0.50 11.9 T 9 -160.1180917 -0.102298E-07 0.256E-04 0.50 41.9 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.038 sec * total energy : -158.1542775 Eh change -0.1417609E-03 Eh gradient norm : 0.0039677 Eh/α predicted -0.1087695E-03 ( -23.27%) displ. norm : 0.2127790 α lambda -0.1277960E-03 maximum displ.: 0.1007201 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -160.1177759 -0.160118E+03 0.539E-02 0.49 0.0 T 2 -160.1177676 0.828382E-05 0.454E-02 0.50 1.0 T 3 -160.1177714 -0.382296E-05 0.315E-02 0.49 1.0 T 4 -160.1177655 0.585370E-05 0.394E-02 0.50 1.0 T 5 -160.1177846 -0.190529E-04 0.428E-03 0.50 2.5 T 6 -160.1177848 -0.234604E-06 0.212E-03 0.50 5.1 T 7 -160.1177849 -0.115262E-06 0.107E-03 0.50 10.0 T 8 -160.1177850 -0.271753E-07 0.561E-04 0.50 19.1 T 9 -160.1177850 -0.165005E-08 0.239E-04 0.50 44.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1543797 Eh change -0.1021093E-03 Eh gradient norm : 0.0050310 Eh/α predicted -0.6679277E-04 ( -34.59%) displ. norm : 0.3253675 α lambda -0.1780722E-03 maximum displ.: 0.1596840 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -160.1160847 -0.160116E+03 0.816E-02 0.49 0.0 T 2 -160.1160705 0.142187E-04 0.736E-02 0.50 1.0 T 3 -160.1160861 -0.156087E-04 0.426E-02 0.49 1.0 T 4 -160.1160569 0.292286E-04 0.585E-02 0.50 1.0 T 5 -160.1161015 -0.446023E-04 0.684E-03 0.49 1.6 T 6 -160.1161020 -0.549306E-06 0.252E-03 0.49 4.3 T 7 -160.1161021 -0.835525E-07 0.135E-03 0.49 7.9 T 8 -160.1161021 -0.766309E-08 0.944E-04 0.49 11.4 T 9 -160.1161022 -0.162266E-07 0.301E-04 0.49 35.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.038 sec * total energy : -158.1545218 Eh change -0.1421682E-03 Eh gradient norm : 0.0044845 Eh/α predicted -0.9846500E-04 ( -30.74%) displ. norm : 0.3643110 α lambda -0.1856679E-03 maximum displ.: 0.1887090 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -160.1144027 -0.160114E+03 0.843E-02 0.48 0.0 T 2 -160.1143870 0.156739E-04 0.772E-02 0.50 1.0 T 3 -160.1144033 -0.163257E-04 0.467E-02 0.48 1.0 T 4 -160.1143841 0.192023E-04 0.561E-02 0.49 1.0 T 5 -160.1144199 -0.358268E-04 0.666E-03 0.49 1.6 T 6 -160.1144205 -0.541219E-06 0.252E-03 0.49 4.3 T 7 -160.1144205 -0.421047E-07 0.138E-03 0.49 7.8 T 8 -160.1144205 0.109608E-08 0.966E-04 0.49 11.1 T 9 -160.1144205 -0.229636E-07 0.310E-04 0.49 34.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1546690 Eh change -0.1471479E-03 Eh gradient norm : 0.0044963 Eh/α predicted -0.1051678E-03 ( -28.53%) displ. norm : 0.3543466 α lambda -0.1812645E-03 maximum displ.: 0.1924684 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -160.1140885 -0.160114E+03 0.778E-02 0.48 0.0 T 2 -160.1140808 0.770068E-05 0.758E-02 0.49 1.0 T 3 -160.1140961 -0.153154E-04 0.364E-02 0.48 1.0 T 4 -160.1140762 0.199660E-04 0.476E-02 0.49 1.0 T 5 -160.1141014 -0.252482E-04 0.787E-03 0.49 1.4 T 6 -160.1141018 -0.411914E-06 0.219E-03 0.49 4.9 T 7 -160.1141018 0.227141E-08 0.149E-03 0.49 7.2 T 8 -160.1141018 -0.225272E-07 0.820E-04 0.49 13.1 T 9 -160.1141019 -0.127519E-07 0.255E-04 0.49 42.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1548181 Eh change -0.1491512E-03 Eh gradient norm : 0.0048976 Eh/α predicted -0.1020464E-03 ( -31.58%) displ. norm : 0.3927713 α lambda -0.2046872E-03 maximum displ.: 0.2184620 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -160.1150698 -0.160115E+03 0.759E-02 0.48 0.0 T 2 -160.1150663 0.358012E-05 0.724E-02 0.49 1.0 T 3 -160.1150783 -0.120324E-04 0.360E-02 0.48 1.0 T 4 -160.1150695 0.883583E-05 0.378E-02 0.49 1.0 T 5 -160.1150808 -0.112987E-04 0.809E-03 0.48 1.3 T 6 -160.1150813 -0.559186E-06 0.239E-03 0.49 4.5 T 7 -160.1150813 -0.263446E-07 0.145E-03 0.49 7.4 T 8 -160.1150814 -0.183374E-07 0.860E-04 0.49 12.5 T 9 -160.1150814 -0.130269E-07 0.259E-04 0.49 41.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1549906 Eh change -0.1724466E-03 Eh gradient norm : 0.0050671 Eh/α predicted -0.1181330E-03 ( -31.50%) displ. norm : 0.4790635 α lambda -0.2367758E-03 maximum displ.: 0.2676515 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -160.1159129 -0.160116E+03 0.905E-02 0.48 0.0 T 2 -160.1159071 0.575995E-05 0.915E-02 0.49 1.0 T 3 -160.1159272 -0.200866E-04 0.406E-02 0.48 1.0 T 4 -160.1159249 0.230443E-05 0.305E-02 0.48 1.0 T 5 -160.1159295 -0.459094E-05 0.735E-03 0.48 1.5 T 6 -160.1159298 -0.294330E-06 0.270E-03 0.48 4.0 T 7 -160.1159298 0.688115E-08 0.169E-03 0.48 6.4 T 8 -160.1159298 -0.227292E-07 0.118E-03 0.48 9.1 T 9 -160.1159299 -0.282543E-07 0.321E-04 0.48 33.4 T 10 -160.1159299 -0.310223E-09 0.244E-04 0.48 43.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.038 sec * total energy : -158.1551945 Eh change -0.2039094E-03 Eh gradient norm : 0.0050908 Eh/α predicted -0.1455656E-03 ( -28.61%) displ. norm : 0.5379203 α lambda -0.2664092E-03 maximum displ.: 0.3044095 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -160.1172230 -0.160117E+03 0.919E-02 0.48 0.0 T 2 -160.1172189 0.406791E-05 0.912E-02 0.48 1.0 T 3 -160.1172383 -0.193506E-04 0.436E-02 0.48 1.0 T 4 -160.1172350 0.326275E-05 0.232E-02 0.48 1.0 T 5 -160.1172406 -0.559576E-05 0.739E-03 0.48 1.5 T 6 -160.1172413 -0.665314E-06 0.393E-03 0.48 2.7 T 7 -160.1172414 -0.127530E-06 0.259E-03 0.48 4.1 T 8 -160.1172415 -0.811904E-07 0.896E-04 0.48 12.0 T 9 -160.1172415 -0.380632E-08 0.321E-04 0.48 33.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1554238 Eh change -0.2292759E-03 Eh gradient norm : 0.0039606 Eh/α predicted -0.1717618E-03 ( -25.09%) displ. norm : 0.6246049 α lambda -0.2870771E-03 maximum displ.: 0.3538091 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -160.1163667 -0.160116E+03 0.108E-01 0.47 0.0 T 2 -160.1163584 0.832983E-05 0.111E-01 0.48 1.0 T 3 -160.1163881 -0.297379E-04 0.507E-02 0.48 1.0 T 4 -160.1163756 0.125374E-04 0.267E-02 0.47 1.0 T 5 -160.1163910 -0.153959E-04 0.974E-03 0.48 1.1 T 6 -160.1163926 -0.162047E-05 0.498E-03 0.48 2.2 T 7 -160.1163927 -0.787072E-07 0.240E-03 0.48 4.5 T 8 -160.1163927 -0.674488E-07 0.912E-04 0.48 11.8 T 9 -160.1163928 -0.565987E-08 0.421E-04 0.48 25.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1556645 Eh change -0.2407066E-03 Eh gradient norm : 0.0050688 Eh/α predicted -0.1995385E-03 ( -17.10%) displ. norm : 0.6255800 α lambda -0.3296190E-03 maximum displ.: 0.3599644 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -160.1190580 -0.160119E+03 0.997E-02 0.47 0.0 T 2 -160.1190519 0.605028E-05 0.107E-01 0.48 1.0 T 3 -160.1190789 -0.269646E-04 0.481E-02 0.48 1.0 T 4 -160.1190412 0.377508E-04 0.421E-02 0.47 1.0 T 5 -160.1190851 -0.439733E-04 0.841E-03 0.48 1.3 T 6 -160.1190858 -0.700430E-06 0.388E-03 0.48 2.8 T 7 -160.1190860 -0.147992E-06 0.180E-03 0.48 6.0 T 8 -160.1190860 -0.186717E-07 0.115E-03 0.48 9.3 T 9 -160.1190860 -0.592573E-08 0.355E-04 0.48 30.2 T 10 -160.1190860 -0.737600E-09 0.255E-04 0.48 42.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.038 sec * total energy : -158.1558905 Eh change -0.2260613E-03 Eh gradient norm : 0.0065919 Eh/α predicted -0.2293098E-03 ( 1.44%) displ. norm : 0.6626220 α lambda -0.2759459E-03 maximum displ.: 0.3776385 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -160.1151828 -0.160115E+03 0.109E-01 0.47 0.0 T 2 -160.1151808 0.199662E-05 0.107E-01 0.48 1.0 T 3 -160.1152072 -0.264580E-04 0.537E-02 0.48 1.0 T 4 -160.1151923 0.149109E-04 0.231E-02 0.47 1.0 T 5 -160.1152099 -0.176349E-04 0.104E-02 0.48 1.0 T 6 -160.1152121 -0.211754E-05 0.353E-03 0.48 3.0 T 7 -160.1152121 -0.620854E-07 0.246E-03 0.48 4.4 T 8 -160.1152122 -0.408380E-07 0.775E-04 0.48 13.8 T 9 -160.1152122 -0.948103E-08 0.454E-04 0.48 23.6 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.038 sec * total energy : -158.1560936 Eh change -0.2031152E-03 Eh gradient norm : 0.0056806 Eh/α predicted -0.1985537E-03 ( -2.25%) displ. norm : 0.5185774 α lambda -0.1867654E-03 maximum displ.: 0.3029057 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -160.1155185 -0.160116E+03 0.777E-02 0.47 0.0 T 2 -160.1155059 0.126845E-04 0.866E-02 0.47 1.0 T 3 -160.1155261 -0.202008E-04 0.393E-02 0.48 1.0 T 4 -160.1154953 0.307690E-04 0.380E-02 0.46 1.0 T 5 -160.1155315 -0.361737E-04 0.447E-03 0.47 2.4 T 6 -160.1155321 -0.675697E-06 0.179E-03 0.48 6.0 T 7 -160.1155322 -0.233034E-07 0.133E-03 0.48 8.1 T 8 -160.1155322 -0.185712E-07 0.694E-04 0.48 15.5 T 9 -160.1155322 -0.377608E-08 0.330E-04 0.48 32.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1562454 Eh change -0.1518047E-03 Eh gradient norm : 0.0064040 Eh/α predicted -0.1184960E-03 ( -21.94%) displ. norm : 0.4683975 α lambda -0.2057789E-03 maximum displ.: 0.2737609 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -160.1184899 -0.160118E+03 0.700E-02 0.47 0.0 T 2 -160.1184643 0.255275E-04 0.893E-02 0.47 1.0 T 3 -160.1184967 -0.323689E-04 0.344E-02 0.48 1.0 T 4 -160.1184727 0.240119E-04 0.362E-02 0.47 1.0 T 5 -160.1185030 -0.303076E-04 0.460E-03 0.48 2.3 T 6 -160.1185033 -0.260106E-06 0.168E-03 0.48 6.4 T 7 -160.1185033 -0.742281E-08 0.764E-04 0.48 14.0 T 8 -160.1185033 -0.497994E-08 0.501E-04 0.48 21.4 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1563966 Eh change -0.1511338E-03 Eh gradient norm : 0.0034012 Eh/α predicted -0.1254686E-03 ( -16.98%) displ. norm : 0.5520958 α lambda -0.1526090E-03 maximum displ.: 0.3239729 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -160.1171215 -0.160117E+03 0.822E-02 0.47 0.0 T 2 -160.1170939 0.275869E-04 0.972E-02 0.47 1.0 T 3 -160.1171275 -0.335943E-04 0.411E-02 0.48 1.0 T 4 -160.1170899 0.375720E-04 0.463E-02 0.46 1.0 T 5 -160.1171352 -0.453451E-04 0.442E-03 0.47 2.4 T 6 -160.1171359 -0.695463E-06 0.258E-03 0.48 4.2 T 7 -160.1171360 -0.113236E-06 0.135E-03 0.48 7.9 T 8 -160.1171361 -0.164239E-07 0.509E-04 0.48 21.1 T 9 -160.1171361 -0.200799E-08 0.312E-04 0.48 34.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.038 sec * total energy : -158.1565172 Eh change -0.1205970E-03 Eh gradient norm : 0.0037573 Eh/α predicted -0.9956541E-04 ( -17.44%) displ. norm : 0.4786798 α lambda -0.1369541E-03 maximum displ.: 0.2794253 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -160.1186504 -0.160119E+03 0.712E-02 0.47 0.0 T 2 -160.1186108 0.396097E-04 0.915E-02 0.47 1.0 T 3 -160.1186563 -0.455353E-04 0.354E-02 0.48 1.0 T 4 -160.1186336 0.226596E-04 0.429E-02 0.47 1.0 T 5 -160.1186642 -0.305485E-04 0.405E-03 0.48 2.6 T 6 -160.1186646 -0.393864E-06 0.257E-03 0.48 4.2 T 7 -160.1186647 -0.108318E-06 0.112E-03 0.48 9.6 T 8 -160.1186647 -0.870310E-08 0.550E-04 0.48 19.5 T 9 -160.1186647 -0.128901E-08 0.246E-04 0.48 43.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1566229 Eh change -0.1056995E-03 Eh gradient norm : 0.0035186 Eh/α predicted -0.8416914E-04 ( -20.37%) displ. norm : 0.4471242 α lambda -0.1235804E-03 maximum displ.: 0.2552742 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -160.1183583 -0.160118E+03 0.719E-02 0.47 0.0 T 2 -160.1183248 0.335023E-04 0.905E-02 0.47 1.0 T 3 -160.1183645 -0.396707E-04 0.341E-02 0.48 1.0 T 4 -160.1183392 0.253502E-04 0.442E-02 0.47 1.0 T 5 -160.1183717 -0.325771E-04 0.394E-03 0.48 2.7 T 6 -160.1183720 -0.248410E-06 0.336E-03 0.48 3.2 T 7 -160.1183721 -0.120761E-06 0.112E-03 0.48 9.5 T 8 -160.1183721 -0.210325E-07 0.416E-04 0.48 25.8 T 9 -160.1183721 -0.194203E-08 0.267E-04 0.48 40.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.038 sec * total energy : -158.1567167 Eh change -0.9385129E-04 Eh gradient norm : 0.0033927 Eh/α predicted -0.7414439E-04 ( -21.00%) displ. norm : 0.3571650 α lambda -0.1089263E-03 maximum displ.: 0.1839557 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -160.1210891 -0.160121E+03 0.554E-02 0.48 0.0 T 2 -160.1210534 0.356891E-04 0.727E-02 0.47 1.0 T 3 -160.1210946 -0.411550E-04 0.285E-02 0.48 1.0 T 4 -160.1210881 0.650050E-05 0.341E-02 0.48 1.0 T 5 -160.1211009 -0.128806E-04 0.321E-03 0.48 3.3 T 6 -160.1211011 -0.119980E-06 0.308E-03 0.48 3.5 T 7 -160.1211012 -0.891895E-07 0.838E-04 0.48 12.8 T 8 -160.1211012 -0.617945E-08 0.413E-04 0.48 26.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1567914 Eh change -0.7466317E-04 Eh gradient norm : 0.0036734 Eh/α predicted -0.6141303E-04 ( -17.75%) displ. norm : 0.3087221 α lambda -0.7662470E-04 maximum displ.: 0.1507852 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -160.1195363 -0.160120E+03 0.536E-02 0.48 0.0 T 2 -160.1195232 0.131106E-04 0.615E-02 0.48 1.0 T 3 -160.1195385 -0.153415E-04 0.272E-02 0.49 1.0 T 4 -160.1195258 0.127301E-04 0.316E-02 0.48 1.0 T 5 -160.1195428 -0.169767E-04 0.328E-03 0.49 3.3 T 6 -160.1195429 -0.787302E-07 0.249E-03 0.49 4.3 T 7 -160.1195429 -0.372394E-07 0.866E-04 0.49 12.4 T 8 -160.1195429 -0.785232E-08 0.412E-04 0.49 26.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1568422 Eh change -0.5077546E-04 Eh gradient norm : 0.0029221 Eh/α predicted -0.4196608E-04 ( -17.35%) displ. norm : 0.1828922 α lambda -0.6486951E-04 maximum displ.: 0.0961541 α in ANC's #2, #9, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -160.1215318 -0.160122E+03 0.288E-02 0.49 0.0 T 2 -160.1215301 0.171631E-05 0.220E-02 0.48 1.0 T 3 -160.1215232 0.696587E-05 0.277E-02 0.49 1.0 T 4 -160.1215334 -0.102171E-04 0.912E-03 0.49 1.2 T 5 -160.1215340 -0.663233E-06 0.275E-03 0.49 3.9 T 6 -160.1215341 -0.752527E-07 0.775E-04 0.49 13.8 T 7 -160.1215341 -0.605286E-08 0.571E-04 0.49 18.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.038 sec * total energy : -158.1568859 Eh change -0.4377135E-04 Eh gradient norm : 0.0035047 Eh/α predicted -0.3352124E-04 ( -23.42%) displ. norm : 0.1639882 α lambda -0.5669618E-04 maximum displ.: 0.0949973 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -160.1211859 -0.160121E+03 0.237E-02 0.49 0.0 T 2 -160.1211865 -0.662722E-06 0.164E-02 0.49 1.0 T 3 -160.1211851 0.138201E-05 0.171E-02 0.49 1.0 T 4 -160.1211863 -0.113549E-05 0.102E-02 0.49 1.1 T 5 -160.1211876 -0.136115E-05 0.243E-03 0.49 4.4 T 6 -160.1211877 -0.638607E-07 0.709E-04 0.49 15.1 T 7 -160.1211877 -0.667845E-08 0.539E-04 0.49 19.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1569268 Eh change -0.4087178E-04 Eh gradient norm : 0.0028023 Eh/α predicted -0.2911410E-04 ( -28.77%) displ. norm : 0.1572456 α lambda -0.4662619E-04 maximum displ.: 0.0844153 α in ANC's #2, #6, #9, ... * RMSD in coord.: 0.8034938 α energy gain -0.3114597E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0025421094137133E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010126 0.010191 0.010284 0.010369 0.010567 0.010696 0.010858 0.011037 0.011420 0.011643 0.011790 Highest eigenvalues 2.172982 2.183554 2.191396 2.302615 2.334639 2.373491 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -160.1211827 -0.160121E+03 0.269E-02 0.49 0.0 T 2 -160.1211814 0.133738E-05 0.275E-02 0.49 1.0 T 3 -160.1211840 -0.261439E-05 0.140E-02 0.49 1.0 T 4 -160.1211814 0.263678E-05 0.160E-02 0.49 1.0 T 5 -160.1211852 -0.379677E-05 0.277E-03 0.49 3.9 T 6 -160.1211853 -0.100159E-06 0.135E-03 0.49 7.9 T 7 -160.1211853 -0.698250E-08 0.586E-04 0.49 18.3 T 8 -160.1211853 -0.917254E-09 0.375E-04 0.49 28.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1569615 Eh change -0.3468924E-04 Eh gradient norm : 0.0026113 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0328645 α lambda -0.2042875E-04 maximum displ.: 0.0198208 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -160.1204022 -0.160120E+03 0.895E-03 0.49 0.0 T 2 -160.1204017 0.506319E-06 0.967E-03 0.49 1.1 T 3 -160.1204023 -0.542467E-06 0.573E-03 0.49 1.9 T 4 -160.1204024 -0.142454E-06 0.438E-03 0.49 2.4 T 5 -160.1204026 -0.137132E-06 0.860E-04 0.49 12.5 T 6 -160.1204026 -0.981495E-08 0.426E-04 0.49 25.2 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.038 sec * total energy : -158.1569798 Eh change -0.1834378E-04 Eh gradient norm : 0.0013592 Eh/α predicted -0.1124540E-04 ( -38.70%) displ. norm : 0.1472281 α lambda -0.4334946E-04 maximum displ.: 0.0878255 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -160.1183770 -0.160118E+03 0.380E-02 0.48 0.0 T 2 -160.1183730 0.402481E-05 0.375E-02 0.49 1.0 T 3 -160.1183774 -0.434545E-05 0.220E-02 0.48 1.0 T 4 -160.1183764 0.920063E-06 0.208E-02 0.48 1.0 T 5 -160.1183805 -0.406772E-05 0.368E-03 0.48 2.9 T 6 -160.1183808 -0.240325E-06 0.152E-03 0.48 7.1 T 7 -160.1183808 -0.680728E-08 0.766E-04 0.48 14.0 T 8 -160.1183808 -0.677329E-08 0.489E-04 0.48 21.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1570125 Eh change -0.3266754E-04 Eh gradient norm : 0.0030635 Eh/α predicted -0.2188400E-04 ( -33.01%) displ. norm : 0.0460193 α lambda -0.1655392E-04 maximum displ.: 0.0304985 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -160.1189111 -0.160119E+03 0.105E-02 0.48 0.0 T 2 -160.1189108 0.359160E-06 0.110E-02 0.48 1.0 T 3 -160.1189112 -0.453373E-06 0.502E-03 0.48 2.1 T 4 -160.1189109 0.312344E-06 0.615E-03 0.48 1.7 T 5 -160.1189115 -0.526487E-06 0.673E-04 0.48 15.9 T 6 -160.1189115 -0.597396E-08 0.350E-04 0.48 30.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.038 sec * total energy : -158.1570271 Eh change -0.1461227E-04 Eh gradient norm : 0.0024273 Eh/α predicted -0.8297400E-05 ( -43.22%) displ. norm : 0.1149679 α lambda -0.3977575E-04 maximum displ.: 0.0744940 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -160.1202982 -0.160120E+03 0.260E-02 0.48 0.0 T 2 -160.1202961 0.204793E-05 0.282E-02 0.48 1.0 T 3 -160.1202989 -0.275244E-05 0.116E-02 0.48 1.0 T 4 -160.1202969 0.201462E-05 0.148E-02 0.48 1.0 T 5 -160.1202999 -0.306607E-05 0.193E-03 0.48 5.6 T 6 -160.1203000 -0.335407E-07 0.781E-04 0.48 13.7 T 7 -160.1203000 -0.312585E-08 0.288E-04 0.48 37.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1570576 Eh change -0.3049713E-04 Eh gradient norm : 0.0013313 Eh/α predicted -0.2015096E-04 ( -33.93%) displ. norm : 0.2169389 α lambda -0.3065695E-04 maximum displ.: 0.1407070 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -160.1211974 -0.160121E+03 0.452E-02 0.48 0.0 T 2 -160.1211947 0.276990E-05 0.461E-02 0.48 1.0 T 3 -160.1212002 -0.551757E-05 0.180E-02 0.48 1.0 T 4 -160.1211911 0.911571E-05 0.265E-02 0.48 1.0 T 5 -160.1212018 -0.106880E-04 0.222E-03 0.48 4.8 T 6 -160.1212018 -0.408475E-07 0.148E-03 0.48 7.3 T 7 -160.1212018 -0.138827E-07 0.552E-04 0.48 19.4 T 8 -160.1212018 -0.318562E-08 0.306E-04 0.48 35.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1570909 Eh change -0.3327894E-04 Eh gradient norm : 0.0023992 Eh/α predicted -0.1564931E-04 ( -52.98%) displ. norm : 0.1150366 α lambda -0.2279824E-04 maximum displ.: 0.0749194 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -160.1210449 -0.160121E+03 0.218E-02 0.48 0.0 T 2 -160.1210449 0.845189E-07 0.211E-02 0.48 1.0 T 3 -160.1210458 -0.991528E-06 0.778E-03 0.48 1.4 T 4 -160.1210457 0.108188E-06 0.507E-03 0.48 2.1 T 5 -160.1210459 -0.153078E-06 0.134E-03 0.48 8.0 T 6 -160.1210459 -0.995223E-08 0.899E-04 0.48 11.9 T 7 -160.1210459 -0.253175E-08 0.328E-04 0.48 32.7 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.038 sec * total energy : -158.1571120 Eh change -0.2108191E-04 Eh gradient norm : 0.0020653 Eh/α predicted -0.1155490E-04 ( -45.19%) displ. norm : 0.1831060 α lambda -0.4153345E-04 maximum displ.: 0.1176356 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -160.1203926 -0.160120E+03 0.303E-02 0.48 0.0 T 2 -160.1203924 0.195608E-06 0.276E-02 0.48 1.0 T 3 -160.1203942 -0.173725E-05 0.117E-02 0.48 1.0 T 4 -160.1203940 0.143552E-06 0.702E-03 0.48 1.5 T 5 -160.1203943 -0.267813E-06 0.847E-04 0.48 12.7 T 6 -160.1203943 0.100363E-07 0.719E-04 0.48 14.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.038 sec * total energy : -158.1571488 Eh change -0.3687098E-04 Eh gradient norm : 0.0012689 Eh/α predicted -0.2146545E-04 ( -41.78%) displ. norm : 0.4259215 α lambda -0.5790931E-04 maximum displ.: 0.2730502 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -160.1189059 -0.160119E+03 0.664E-02 0.47 0.0 T 2 -160.1189056 0.287170E-06 0.586E-02 0.47 1.0 T 3 -160.1189129 -0.727377E-05 0.268E-02 0.47 1.0 T 4 -160.1189129 -0.100978E-07 0.122E-02 0.47 1.0 T 5 -160.1189136 -0.683075E-06 0.202E-03 0.47 5.3 T 6 -160.1189136 -0.237665E-07 0.115E-03 0.47 9.3 T 7 -160.1189136 -0.116167E-07 0.853E-04 0.47 12.6 T 8 -160.1189137 -0.284709E-08 0.250E-04 0.47 42.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1572113 Eh change -0.6247980E-04 Eh gradient norm : 0.0025897 Eh/α predicted -0.3129156E-04 ( -49.92%) displ. norm : 0.1788091 α lambda -0.3027724E-04 maximum displ.: 0.1171836 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -160.1190856 -0.160119E+03 0.252E-02 0.47 0.0 T 2 -160.1190849 0.682481E-06 0.217E-02 0.47 1.0 T 3 -160.1190858 -0.921685E-06 0.119E-02 0.47 1.0 T 4 -160.1190812 0.461804E-05 0.157E-02 0.47 1.0 T 5 -160.1190866 -0.539712E-05 0.166E-03 0.47 6.5 T 6 -160.1190867 -0.460555E-07 0.598E-04 0.47 17.9 T 7 -160.1190867 -0.226069E-08 0.304E-04 0.47 35.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1572386 Eh change -0.2722270E-04 Eh gradient norm : 0.0023501 Eh/α predicted -0.1562318E-04 ( -42.61%) displ. norm : 0.2187049 α lambda -0.4327776E-04 maximum displ.: 0.1436621 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -160.1199008 -0.160120E+03 0.293E-02 0.47 0.0 T 2 -160.1199001 0.704685E-06 0.228E-02 0.47 1.0 T 3 -160.1198999 0.186396E-06 0.163E-02 0.48 1.0 T 4 -160.1198951 0.478013E-05 0.184E-02 0.47 1.0 T 5 -160.1199020 -0.690535E-05 0.203E-03 0.47 5.3 T 6 -160.1199021 -0.774735E-07 0.801E-04 0.47 13.4 T 7 -160.1199021 -0.989360E-09 0.414E-04 0.47 25.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1572766 Eh change -0.3802306E-04 Eh gradient norm : 0.0013150 Eh/α predicted -0.2267658E-04 ( -40.36%) displ. norm : 0.4217095 α lambda -0.4855559E-04 maximum displ.: 0.2791759 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -160.1206123 -0.160121E+03 0.549E-02 0.48 0.0 T 2 -160.1206107 0.165839E-05 0.418E-02 0.47 1.0 T 3 -160.1206098 0.836977E-06 0.305E-02 0.48 1.0 T 4 -160.1205952 0.146203E-04 0.321E-02 0.47 1.0 T 5 -160.1206161 -0.209149E-04 0.323E-03 0.48 3.3 T 6 -160.1206163 -0.188136E-06 0.161E-03 0.48 6.6 T 7 -160.1206163 -0.460699E-08 0.773E-04 0.48 13.9 T 8 -160.1206163 -0.112239E-07 0.403E-04 0.48 26.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -158.1573317 Eh change -0.5508028E-04 Eh gradient norm : 0.0012710 Eh/α predicted -0.2619853E-04 ( -52.44%) displ. norm : 0.2872903 α lambda -0.2528244E-04 maximum displ.: 0.1935652 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -160.1208040 -0.160121E+03 0.344E-02 0.48 0.0 T 2 -160.1208043 -0.261811E-06 0.264E-02 0.48 1.0 T 3 -160.1208052 -0.910523E-06 0.161E-02 0.48 1.0 T 4 -160.1208054 -0.189926E-06 0.280E-03 0.48 3.8 T 5 -160.1208054 -0.733195E-07 0.210E-03 0.48 5.1 T 6 -160.1208055 -0.524192E-07 0.833E-04 0.48 12.9 T 7 -160.1208055 -0.292167E-08 0.604E-04 0.48 17.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1573641 Eh change -0.3243491E-04 Eh gradient norm : 0.0014947 Eh/α predicted -0.1310788E-04 ( -59.59%) displ. norm : 0.2130118 α lambda -0.2376462E-04 maximum displ.: 0.1458733 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -160.1212298 -0.160121E+03 0.254E-02 0.47 0.0 T 2 -160.1212296 0.180477E-06 0.210E-02 0.48 1.0 T 3 -160.1212302 -0.630648E-06 0.118E-02 0.47 1.0 T 4 -160.1212275 0.278180E-05 0.146E-02 0.48 1.0 T 5 -160.1212308 -0.336488E-05 0.198E-03 0.48 5.4 T 6 -160.1212309 -0.371336E-07 0.115E-03 0.48 9.3 T 7 -160.1212309 -0.278206E-08 0.448E-04 0.48 23.9 T 8 -160.1212309 -0.289015E-08 0.257E-04 0.48 41.7 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1573961 Eh change -0.3198009E-04 Eh gradient norm : 0.0012269 Eh/α predicted -0.1212454E-04 ( -62.09%) displ. norm : 0.2669810 α lambda -0.3363134E-04 maximum displ.: 0.1810955 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -160.1211622 -0.160121E+03 0.326E-02 0.47 0.0 T 2 -160.1211618 0.406626E-06 0.287E-02 0.48 1.0 T 3 -160.1211633 -0.155742E-05 0.147E-02 0.47 1.0 T 4 -160.1211593 0.406261E-05 0.178E-02 0.48 1.0 T 5 -160.1211640 -0.478283E-05 0.312E-03 0.47 3.4 T 6 -160.1211641 -0.918562E-07 0.115E-03 0.47 9.3 T 7 -160.1211641 -0.296029E-08 0.479E-04 0.47 22.4 T 8 -160.1211641 -0.202900E-08 0.299E-04 0.47 35.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1574420 Eh change -0.4590446E-04 Eh gradient norm : 0.0007639 Eh/α predicted -0.1735083E-04 ( -62.20%) displ. norm : 0.3812933 α lambda -0.4755621E-04 maximum displ.: 0.2566331 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -160.1205655 -0.160121E+03 0.482E-02 0.47 0.0 T 2 -160.1205652 0.292112E-06 0.432E-02 0.47 1.0 T 3 -160.1205685 -0.333515E-05 0.213E-02 0.47 1.0 T 4 -160.1205659 0.260096E-05 0.199E-02 0.47 1.0 T 5 -160.1205691 -0.318391E-05 0.296E-03 0.47 3.6 T 6 -160.1205692 -0.931028E-07 0.208E-03 0.47 5.1 T 7 -160.1205693 -0.382193E-07 0.636E-04 0.47 16.9 T 8 -160.1205693 -0.635953E-08 0.301E-04 0.47 35.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -158.1575067 Eh change -0.6474338E-04 Eh gradient norm : 0.0012243 Eh/α predicted -0.2531713E-04 ( -60.90%) displ. norm : 0.5145688 α lambda -0.6242537E-04 maximum displ.: 0.3441723 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -160.1199401 -0.160120E+03 0.670E-02 0.47 0.0 T 2 -160.1199395 0.585540E-06 0.616E-02 0.47 1.0 T 3 -160.1199464 -0.686126E-05 0.291E-02 0.47 1.0 T 4 -160.1199438 0.261555E-05 0.250E-02 0.47 1.0 T 5 -160.1199473 -0.349607E-05 0.266E-03 0.47 4.0 T 6 -160.1199473 -0.271515E-07 0.273E-03 0.47 3.9 T 7 -160.1199474 -0.634172E-07 0.122E-03 0.47 8.8 T 8 -160.1199474 -0.252004E-07 0.385E-04 0.47 27.9 T 9 -160.1199474 -0.704802E-09 0.281E-04 0.47 38.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1575910 Eh change -0.8431683E-04 Eh gradient norm : 0.0019576 Eh/α predicted -0.3488878E-04 ( -58.62%) displ. norm : 0.6780023 α lambda -0.8196369E-04 maximum displ.: 0.4516965 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -160.1188394 -0.160119E+03 0.882E-02 0.47 0.0 T 2 -160.1188343 0.510656E-05 0.817E-02 0.47 1.0 T 3 -160.1188460 -0.117206E-04 0.412E-02 0.47 1.0 T 4 -160.1188198 0.262418E-04 0.464E-02 0.46 1.0 T 5 -160.1188504 -0.306234E-04 0.674E-03 0.47 1.6 T 6 -160.1188507 -0.320105E-06 0.257E-03 0.47 4.2 T 7 -160.1188508 -0.282120E-07 0.123E-03 0.47 8.7 T 8 -160.1188508 -0.190766E-07 0.701E-04 0.47 15.3 T 9 -160.1188508 -0.720974E-09 0.296E-04 0.47 36.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1577004 Eh change -0.1093914E-03 Eh gradient norm : 0.0030637 Eh/α predicted -0.4935816E-04 ( -54.88%) displ. norm : 0.5409415 α lambda -0.1016200E-03 maximum displ.: 0.3602892 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -160.1184036 -0.160118E+03 0.697E-02 0.47 0.0 T 2 -160.1183981 0.549799E-05 0.651E-02 0.46 1.0 T 3 -160.1184061 -0.800775E-05 0.341E-02 0.47 1.0 T 4 -160.1183826 0.234753E-04 0.418E-02 0.46 1.0 T 5 -160.1184111 -0.285524E-04 0.564E-03 0.47 1.9 T 6 -160.1184113 -0.177315E-06 0.207E-03 0.47 5.2 T 7 -160.1184113 -0.115346E-07 0.111E-03 0.47 9.7 T 8 -160.1184113 -0.121423E-07 0.573E-04 0.47 18.7 T 9 -160.1184113 -0.265800E-09 0.247E-04 0.47 43.3 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1577949 Eh change -0.9449596E-04 Eh gradient norm : 0.0031340 Eh/α predicted -0.6568130E-04 ( -30.49%) displ. norm : 0.6308688 α lambda -0.1282180E-03 maximum displ.: 0.4209509 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -160.1186000 -0.160119E+03 0.812E-02 0.47 0.0 T 2 -160.1185855 0.145139E-04 0.783E-02 0.46 1.0 T 3 -160.1185997 -0.141989E-04 0.426E-02 0.47 1.0 T 4 -160.1185679 0.317947E-04 0.518E-02 0.46 1.0 T 5 -160.1186112 -0.432893E-04 0.664E-03 0.47 1.6 T 6 -160.1186114 -0.258211E-06 0.216E-03 0.47 5.0 T 7 -160.1186115 -0.143040E-07 0.131E-03 0.47 8.2 T 8 -160.1186115 -0.112648E-07 0.727E-04 0.47 14.8 T 9 -160.1186115 -0.113653E-08 0.255E-04 0.47 42.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1579122 Eh change -0.1173090E-03 Eh gradient norm : 0.0028896 Eh/α predicted -0.8963055E-04 ( -23.59%) displ. norm : 0.6443262 α lambda -0.1410476E-03 maximum displ.: 0.4320299 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -160.1192861 -0.160119E+03 0.862E-02 0.47 0.0 T 2 -160.1192596 0.264628E-04 0.865E-02 0.46 1.0 T 3 -160.1192832 -0.235643E-04 0.468E-02 0.47 1.0 T 4 -160.1192532 0.300448E-04 0.556E-02 0.46 1.0 T 5 -160.1193008 -0.476590E-04 0.680E-03 0.47 1.6 T 6 -160.1193012 -0.374294E-06 0.224E-03 0.47 4.8 T 7 -160.1193012 -0.213892E-07 0.133E-03 0.47 8.1 T 8 -160.1193012 -0.124119E-07 0.843E-04 0.47 12.7 T 9 -160.1193012 -0.214732E-08 0.265E-04 0.47 40.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.038 sec * total energy : -158.1580386 Eh change -0.1263222E-03 Eh gradient norm : 0.0022941 Eh/α predicted -0.9980376E-04 ( -20.99%) displ. norm : 0.6234635 α lambda -0.1437458E-03 maximum displ.: 0.4190727 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -160.1205014 -0.160121E+03 0.863E-02 0.47 0.0 T 2 -160.1204612 0.402064E-04 0.900E-02 0.46 1.0 T 3 -160.1204959 -0.347323E-04 0.499E-02 0.47 1.0 T 4 -160.1204780 0.179410E-04 0.534E-02 0.46 1.0 T 5 -160.1205187 -0.406807E-04 0.747E-03 0.47 1.4 T 6 -160.1205192 -0.513352E-06 0.220E-03 0.47 4.9 T 7 -160.1205192 -0.205244E-07 0.131E-03 0.47 8.2 T 8 -160.1205192 -0.984775E-08 0.932E-04 0.47 11.5 T 9 -160.1205192 -0.485687E-08 0.288E-04 0.47 37.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.038 sec * total energy : -158.1581654 Eh change -0.1268232E-03 Eh gradient norm : 0.0016340 Eh/α predicted -0.9981235E-04 ( -21.30%) displ. norm : 0.8909635 α lambda -0.1322357E-03 maximum displ.: 0.5990517 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -160.1203890 -0.160120E+03 0.129E-01 0.47 0.0 T 2 -160.1202949 0.940727E-04 0.135E-01 0.46 1.0 T 3 -160.1203756 -0.806929E-04 0.762E-02 0.48 1.0 T 4 -160.1203409 0.347226E-04 0.781E-02 0.46 1.0 T 5 -160.1204296 -0.887137E-04 0.119E-02 0.47 1.0 T 6 -160.1204308 -0.123792E-05 0.362E-03 0.47 3.0 T 7 -160.1204309 -0.454560E-07 0.209E-03 0.47 5.1 T 8 -160.1204309 -0.194497E-07 0.145E-03 0.47 7.4 T 9 -160.1204309 -0.137310E-07 0.483E-04 0.47 22.2 T 10 -160.1204309 -0.342999E-08 0.260E-04 0.47 41.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -158.1583220 Eh change -0.1566696E-03 Eh gradient norm : 0.0020902 Eh/α predicted -0.8944510E-04 ( -42.91%) displ. norm : 0.4446440 α lambda -0.8595926E-04 maximum displ.: 0.2975169 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -160.1211355 -0.160121E+03 0.644E-02 0.47 0.0 T 2 -160.1211166 0.189515E-04 0.641E-02 0.47 1.0 T 3 -160.1211309 -0.142807E-04 0.399E-02 0.48 1.0 T 4 -160.1211227 0.818378E-05 0.367E-02 0.47 1.0 T 5 -160.1211449 -0.222330E-04 0.610E-03 0.48 1.8 T 6 -160.1211452 -0.310079E-06 0.199E-03 0.48 5.4 T 7 -160.1211452 -0.147066E-07 0.106E-03 0.48 10.1 T 8 -160.1211452 -0.287781E-08 0.762E-04 0.48 14.1 T 9 -160.1211453 -0.523448E-08 0.258E-04 0.48 41.6 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.038 sec * total energy : -158.1583960 Eh change -0.7396605E-04 Eh gradient norm : 0.0019894 Eh/α predicted -0.5147838E-04 ( -30.40%) displ. norm : 0.8276270 α lambda -0.9927832E-04 maximum displ.: 0.5541008 α in ANC's #2, #1, #7, ... * RMSD in coord.: 0.8960981 α energy gain -0.1469205E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0027715584898254E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010130 0.010194 0.010292 0.010372 0.010437 0.010693 0.010864 0.010976 0.011293 0.011538 0.011859 Highest eigenvalues 2.169140 2.181108 2.183346 2.296818 2.337043 2.374183 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -160.1186403 -0.160119E+03 0.119E-01 0.48 0.0 T 2 -160.1186005 0.397718E-04 0.109E-01 0.48 1.0 T 3 -160.1186200 -0.194748E-04 0.760E-02 0.49 1.0 T 4 -160.1185923 0.276358E-04 0.648E-02 0.47 1.0 T 5 -160.1186683 -0.759930E-04 0.103E-02 0.48 1.0 T 6 -160.1186691 -0.748069E-06 0.405E-03 0.48 2.6 T 7 -160.1186691 -0.636009E-07 0.196E-03 0.48 5.5 T 8 -160.1186691 -0.855289E-08 0.142E-03 0.48 7.5 T 9 -160.1186692 -0.185421E-07 0.524E-04 0.48 20.5 T 10 -160.1186692 -0.512574E-08 0.257E-04 0.48 41.8 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.038 sec * total energy : -158.1585076 Eh change -0.1116032E-03 Eh gradient norm : 0.0031407 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0332452 α lambda -0.2841498E-04 maximum displ.: 0.0117854 α in ANC's #22, #7, #3, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -160.1211717 -0.160121E+03 0.977E-03 0.48 0.0 T 2 -160.1211712 0.472213E-06 0.114E-02 0.48 1.0 T 3 -160.1211721 -0.902270E-06 0.563E-03 0.48 1.9 T 4 -160.1211720 0.561801E-07 0.481E-03 0.49 2.2 T 5 -160.1211724 -0.314117E-06 0.150E-03 0.48 7.2 T 6 -160.1211724 -0.222460E-07 0.523E-04 0.48 20.5 T 7 -160.1211724 -0.167043E-08 0.186E-04 0.48 57.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.1585314 Eh change -0.2376719E-04 Eh gradient norm : 0.0010108 Eh/α predicted -0.1576030E-04 ( -33.69%) displ. norm : 0.1215981 α lambda -0.3859818E-04 maximum displ.: 0.0447488 α in ANC's #7, #22, #3, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -160.1249512 -0.160125E+03 0.317E-02 0.49 0.0 T 2 -160.1249443 0.696509E-05 0.361E-02 0.49 1.0 T 3 -160.1249530 -0.868286E-05 0.182E-02 0.48 1.0 T 4 -160.1249526 0.320714E-06 0.165E-02 0.49 1.0 T 5 -160.1249560 -0.336683E-05 0.446E-03 0.49 2.4 T 6 -160.1249561 -0.127201E-06 0.146E-03 0.49 7.4 T 7 -160.1249561 -0.134251E-07 0.500E-04 0.49 21.4 T 8 -160.1249561 -0.138652E-08 0.400E-04 0.49 26.8 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1585645 Eh change -0.3313021E-04 Eh gradient norm : 0.0030447 Eh/α predicted -0.1942631E-04 ( -41.36%) displ. norm : 0.0714995 α lambda -0.2405475E-04 maximum displ.: 0.0295545 α in ANC's #7, #3, #22, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -160.1242416 -0.160124E+03 0.163E-02 0.49 0.0 T 2 -160.1242394 0.221893E-05 0.181E-02 0.49 1.0 T 3 -160.1242416 -0.216059E-05 0.999E-03 0.49 1.1 T 4 -160.1242417 -0.146511E-06 0.823E-03 0.49 1.3 T 5 -160.1242425 -0.787040E-06 0.173E-03 0.49 6.2 T 6 -160.1242425 -0.220838E-07 0.504E-04 0.49 21.3 T 7 -160.1242425 -0.126821E-08 0.238E-04 0.49 45.0 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.1585851 Eh change -0.2063296E-04 Eh gradient norm : 0.0023693 Eh/α predicted -0.1208917E-04 ( -41.41%) displ. norm : 0.1951444 α lambda -0.5525400E-04 maximum displ.: 0.0825062 α in ANC's #7, #3, #2, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -160.1214386 -0.160121E+03 0.429E-02 0.49 0.0 T 2 -160.1214261 0.124998E-04 0.459E-02 0.49 1.0 T 3 -160.1214375 -0.113959E-04 0.268E-02 0.49 1.0 T 4 -160.1214382 -0.660670E-06 0.216E-02 0.49 1.0 T 5 -160.1214441 -0.588204E-05 0.418E-03 0.49 2.6 T 6 -160.1214442 -0.136177E-06 0.123E-03 0.49 8.7 T 7 -160.1214442 -0.646924E-08 0.557E-04 0.49 19.2 T 8 -160.1214442 -0.218580E-08 0.447E-04 0.49 24.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1586188 Eh change -0.3369208E-04 Eh gradient norm : 0.0014411 Eh/α predicted -0.2867977E-04 ( -14.88%) displ. norm : 0.1194621 α lambda -0.1405998E-04 maximum displ.: 0.0556001 α in ANC's #7, #3, #2, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -160.1203291 -0.160120E+03 0.228E-02 0.49 0.0 T 2 -160.1203266 0.248981E-05 0.222E-02 0.49 1.0 T 3 -160.1203281 -0.144170E-05 0.162E-02 0.49 1.0 T 4 -160.1203293 -0.118754E-05 0.840E-03 0.49 1.3 T 5 -160.1203304 -0.110909E-05 0.123E-03 0.49 8.7 T 6 -160.1203304 -0.349935E-07 0.697E-04 0.49 15.4 T 7 -160.1203304 -0.526487E-08 0.322E-04 0.49 33.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1586351 Eh change -0.1623208E-04 Eh gradient norm : 0.0017477 Eh/α predicted -0.7089663E-05 ( -56.32%) displ. norm : 0.1607159 α lambda -0.2648890E-04 maximum displ.: 0.0763921 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -160.1202521 -0.160120E+03 0.306E-02 0.49 0.0 T 2 -160.1202525 -0.442732E-06 0.222E-02 0.49 1.0 T 3 -160.1202520 0.547629E-06 0.227E-02 0.49 1.0 T 4 -160.1202531 -0.116648E-05 0.591E-03 0.49 1.8 T 5 -160.1202535 -0.380182E-06 0.231E-03 0.49 4.6 T 6 -160.1202536 -0.588429E-07 0.799E-04 0.49 13.4 T 7 -160.1202536 -0.469615E-08 0.712E-04 0.49 15.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.038 sec * total energy : -158.1586665 Eh change -0.3141080E-04 Eh gradient norm : 0.0017787 Eh/α predicted -0.1339742E-04 ( -57.35%) displ. norm : 0.2898485 α lambda -0.3611357E-04 maximum displ.: 0.1409556 α in ANC's #7, #3, #2, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -160.1204846 -0.160120E+03 0.549E-02 0.49 0.0 T 2 -160.1204866 -0.200794E-05 0.344E-02 0.49 1.0 T 3 -160.1204764 0.102517E-04 0.411E-02 0.50 1.0 T 4 -160.1204867 -0.103756E-04 0.874E-03 0.49 1.2 T 5 -160.1204885 -0.171407E-05 0.503E-03 0.50 2.1 T 6 -160.1204888 -0.293432E-06 0.123E-03 0.49 8.7 T 7 -160.1204888 -0.762859E-08 0.127E-03 0.49 8.4 T 8 -160.1204888 -0.100813E-07 0.382E-04 0.49 28.0 T 9 -160.1204888 -0.176877E-08 0.220E-04 0.49 48.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.038 sec * total energy : -158.1587033 Eh change -0.3682807E-04 Eh gradient norm : 0.0024531 Eh/α predicted -0.1873145E-04 ( -49.14%) displ. norm : 0.1797781 α lambda -0.2901363E-04 maximum displ.: 0.0916620 α in ANC's #7, #3, #2, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -160.1208453 -0.160121E+03 0.330E-02 0.50 0.0 T 2 -160.1208449 0.312579E-06 0.259E-02 0.49 1.0 T 3 -160.1208441 0.814705E-06 0.228E-02 0.50 1.0 T 4 -160.1208442 -0.404707E-07 0.127E-02 0.50 1.0 T 5 -160.1208470 -0.286941E-05 0.240E-03 0.50 4.5 T 6 -160.1208471 -0.998606E-07 0.983E-04 0.50 10.9 T 7 -160.1208471 -0.993955E-08 0.543E-04 0.50 19.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1587248 Eh change -0.2144958E-04 Eh gradient norm : 0.0018302 Eh/α predicted -0.1498592E-04 ( -30.13%) displ. norm : 0.2774181 α lambda -0.2665065E-04 maximum displ.: 0.1455672 α in ANC's #7, #3, #2, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -160.1219035 -0.160122E+03 0.480E-02 0.50 0.0 T 2 -160.1218995 0.396281E-05 0.382E-02 0.50 1.0 T 3 -160.1218912 0.831905E-05 0.398E-02 0.50 1.0 T 4 -160.1219038 -0.125618E-04 0.166E-02 0.50 1.0 T 5 -160.1219080 -0.423682E-05 0.319E-03 0.50 3.4 T 6 -160.1219082 -0.140089E-06 0.154E-03 0.50 7.0 T 7 -160.1219082 -0.109033E-07 0.740E-04 0.50 14.5 T 8 -160.1219082 -0.191795E-08 0.463E-04 0.50 23.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1587533 Eh change -0.2851696E-04 Eh gradient norm : 0.0012121 Eh/α predicted -0.1378441E-04 ( -51.66%) displ. norm : 0.3022750 α lambda -0.2492839E-04 maximum displ.: 0.1619702 α in ANC's #7, #3, #2, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -160.1213397 -0.160121E+03 0.524E-02 0.50 0.0 T 2 -160.1213364 0.333805E-05 0.394E-02 0.50 1.0 T 3 -160.1213194 0.169988E-04 0.482E-02 0.51 1.0 T 4 -160.1213418 -0.223840E-04 0.125E-02 0.50 1.0 T 5 -160.1213442 -0.243875E-05 0.263E-03 0.50 4.1 T 6 -160.1213443 -0.996107E-07 0.101E-03 0.50 10.6 T 7 -160.1213443 -0.120201E-07 0.895E-04 0.50 12.0 T 8 -160.1213443 -0.327054E-08 0.427E-04 0.50 25.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -158.1587782 Eh change -0.2494909E-04 Eh gradient norm : 0.0023226 Eh/α predicted -0.1297066E-04 ( -48.01%) displ. norm : 0.1539513 α lambda -0.2718380E-04 maximum displ.: 0.0840940 α in ANC's #7, #2, #3, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -160.1220250 -0.160122E+03 0.248E-02 0.51 0.0 T 2 -160.1220210 0.397901E-05 0.252E-02 0.50 1.0 T 3 -160.1220241 -0.305324E-05 0.174E-02 0.51 1.0 T 4 -160.1220259 -0.185755E-05 0.751E-03 0.51 1.4 T 5 -160.1220269 -0.947627E-06 0.235E-03 0.51 4.6 T 6 -160.1220269 -0.464419E-07 0.708E-04 0.51 15.2 T 7 -160.1220269 -0.165807E-08 0.372E-04 0.51 28.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1587991 Eh change -0.2089582E-04 Eh gradient norm : 0.0015228 Eh/α predicted -0.1391910E-04 ( -33.39%) displ. norm : 0.3506414 α lambda -0.2793166E-04 maximum displ.: 0.1948244 α in ANC's #7, #2, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -160.1215142 -0.160122E+03 0.546E-02 0.51 0.0 T 2 -160.1215007 0.135350E-04 0.460E-02 0.51 1.0 T 3 -160.1214901 0.106488E-04 0.483E-02 0.52 1.0 T 4 -160.1215191 -0.290045E-04 0.134E-02 0.51 1.0 T 5 -160.1215212 -0.214730E-05 0.457E-03 0.51 2.3 T 6 -160.1215215 -0.268996E-06 0.140E-03 0.51 7.6 T 7 -160.1215215 -0.725001E-08 0.878E-04 0.51 12.2 T 8 -160.1215215 -0.638570E-08 0.437E-04 0.51 24.5 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1588280 Eh change -0.2886561E-04 Eh gradient norm : 0.0018183 Eh/α predicted -0.1473103E-04 ( -48.97%) displ. norm : 0.2662822 α lambda -0.1959451E-04 maximum displ.: 0.1487987 α in ANC's #7, #2, #3, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -160.1206014 -0.160121E+03 0.421E-02 0.51 0.0 T 2 -160.1205927 0.872011E-05 0.364E-02 0.51 1.0 T 3 -160.1205897 0.296811E-05 0.349E-02 0.52 1.0 T 4 -160.1206028 -0.131370E-04 0.183E-02 0.51 1.0 T 5 -160.1206051 -0.231880E-05 0.152E-03 0.51 7.0 T 6 -160.1206052 -0.890571E-07 0.962E-04 0.51 11.1 T 7 -160.1206052 -0.469339E-08 0.681E-04 0.51 15.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1588504 Eh change -0.2243785E-04 Eh gradient norm : 0.0012329 Eh/α predicted -0.1010629E-04 ( -54.96%) displ. norm : 0.2882024 α lambda -0.2321804E-04 maximum displ.: 0.1597719 α in ANC's #7, #2, #3, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -160.1203020 -0.160120E+03 0.453E-02 0.51 0.0 T 2 -160.1202937 0.830452E-05 0.357E-02 0.51 1.0 T 3 -160.1202765 0.171530E-04 0.422E-02 0.52 1.0 T 4 -160.1203043 -0.277152E-04 0.182E-02 0.51 1.0 T 5 -160.1203066 -0.237351E-05 0.174E-03 0.52 6.1 T 6 -160.1203068 -0.150505E-06 0.102E-03 0.52 10.5 T 7 -160.1203068 -0.115248E-07 0.799E-04 0.52 13.4 T 8 -160.1203068 -0.200546E-08 0.363E-04 0.52 29.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -158.1588753 Eh change -0.2489767E-04 Eh gradient norm : 0.0019968 Eh/α predicted -0.1203790E-04 ( -51.65%) displ. norm : 0.2513205 α lambda -0.1990872E-04 maximum displ.: 0.1320300 α in ANC's #7, #2, #6, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -160.1209562 -0.160121E+03 0.403E-02 0.52 0.0 T 2 -160.1209489 0.727852E-05 0.329E-02 0.52 1.0 T 3 -160.1209410 0.791739E-05 0.347E-02 0.53 1.0 T 4 -160.1209568 -0.157818E-04 0.180E-02 0.52 1.0 T 5 -160.1209592 -0.239514E-05 0.167E-03 0.52 6.4 T 6 -160.1209592 -0.769308E-07 0.103E-03 0.52 10.4 T 7 -160.1209592 -0.518787E-08 0.566E-04 0.52 18.9 T 8 -160.1209592 -0.125064E-08 0.432E-04 0.52 24.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -158.1588955 Eh change -0.2017225E-04 Eh gradient norm : 0.0016937 Eh/α predicted -0.1023431E-04 ( -49.27%) displ. norm : 0.2477385 α lambda -0.1631211E-04 maximum displ.: 0.1316578 α in ANC's #2, #7, #6, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -160.1204418 -0.160120E+03 0.420E-02 0.52 0.0 T 2 -160.1204409 0.891557E-06 0.284E-02 0.52 1.0 T 3 -160.1204268 0.141003E-04 0.380E-02 0.53 1.0 T 4 -160.1204413 -0.144819E-04 0.118E-02 0.52 1.0 T 5 -160.1204436 -0.231283E-05 0.147E-03 0.52 7.3 T 6 -160.1204437 -0.719278E-07 0.988E-04 0.52 10.9 T 7 -160.1204437 -0.103108E-07 0.693E-04 0.52 15.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1589124 Eh change -0.1688907E-04 Eh gradient norm : 0.0024574 Eh/α predicted -0.8379981E-05 ( -50.38%) displ. norm : 0.1226373 α lambda -0.1788168E-04 maximum displ.: 0.0641729 α in ANC's #2, #6, #7, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -160.1215245 -0.160122E+03 0.229E-02 0.52 0.0 T 2 -160.1215240 0.558711E-06 0.165E-02 0.52 1.0 T 3 -160.1215207 0.327519E-05 0.201E-02 0.53 1.0 T 4 -160.1215244 -0.366217E-05 0.679E-03 0.52 1.6 T 5 -160.1215252 -0.813103E-06 0.160E-03 0.53 6.7 T 6 -160.1215252 -0.316755E-07 0.635E-04 0.53 16.9 T 7 -160.1215252 -0.884768E-09 0.320E-04 0.53 33.5 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.038 sec * total energy : -158.1589264 Eh change -0.1398282E-04 Eh gradient norm : 0.0015090 Eh/α predicted -0.9076486E-05 ( -35.09%) displ. norm : 0.3060935 α lambda -0.2248006E-04 maximum displ.: 0.1694750 α in ANC's #2, #6, #7, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -160.1215067 -0.160122E+03 0.583E-02 0.53 0.0 T 2 -160.1215048 0.194231E-05 0.396E-02 0.52 1.0 T 3 -160.1214790 0.258177E-04 0.530E-02 0.54 1.0 T 4 -160.1215058 -0.268892E-04 0.144E-02 0.53 1.0 T 5 -160.1215097 -0.385887E-05 0.365E-03 0.53 2.9 T 6 -160.1215098 -0.146137E-06 0.148E-03 0.53 7.3 T 7 -160.1215099 -0.329069E-08 0.780E-04 0.53 13.7 T 8 -160.1215099 -0.382713E-08 0.606E-04 0.53 17.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -158.1589468 Eh change -0.2047253E-04 Eh gradient norm : 0.0018729 Eh/α predicted -0.1171053E-04 ( -42.80%) displ. norm : 0.1532732 α lambda -0.1273267E-04 maximum displ.: 0.0894542 α in ANC's #2, #6, #7, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -160.1214604 -0.160121E+03 0.308E-02 0.53 0.0 T 2 -160.1214596 0.812837E-06 0.219E-02 0.53 1.0 T 3 -160.1214539 0.570393E-05 0.278E-02 0.53 1.0 T 4 -160.1214602 -0.626194E-05 0.730E-03 0.53 1.5 T 5 -160.1214612 -0.107739E-05 0.166E-03 0.53 6.5 T 6 -160.1214613 -0.399080E-07 0.701E-04 0.53 15.3 T 7 -160.1214613 0.174387E-08 0.485E-04 0.53 22.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1589621 Eh change -0.1528797E-04 Eh gradient norm : 0.0016778 Eh/α predicted -0.6433589E-05 ( -57.92%) displ. norm : 0.2658854 α lambda -0.2483727E-04 maximum displ.: 0.1566562 α in ANC's #2, #6, #7, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -160.1206760 -0.160121E+03 0.545E-02 0.53 0.0 T 2 -160.1206726 0.346464E-05 0.381E-02 0.53 1.0 T 3 -160.1206442 0.283614E-04 0.526E-02 0.54 1.0 T 4 -160.1206763 -0.321312E-04 0.115E-02 0.53 1.0 T 5 -160.1206786 -0.224782E-05 0.280E-03 0.53 3.8 T 6 -160.1206786 -0.685282E-07 0.115E-03 0.53 9.3 T 7 -160.1206786 0.309046E-08 0.710E-04 0.53 15.1 T 8 -160.1206786 -0.733306E-08 0.450E-04 0.53 23.8 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1589871 Eh change -0.2495854E-04 Eh gradient norm : 0.0019354 Eh/α predicted -0.1281307E-04 ( -48.66%) displ. norm : 0.2710848 α lambda 0.3258402E-05 maximum displ.: 0.1597908 α in ANC's #2, #6, #7, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -160.1189763 -0.160119E+03 0.556E-02 0.53 0.0 T 2 -160.1189732 0.317199E-05 0.387E-02 0.53 1.0 T 3 -160.1189449 0.283044E-04 0.534E-02 0.54 1.0 T 4 -160.1189765 -0.316839E-04 0.118E-02 0.53 1.0 T 5 -160.1189790 -0.243228E-05 0.279E-03 0.53 3.8 T 6 -160.1189790 -0.697819E-07 0.120E-03 0.53 8.9 T 7 -160.1189790 0.204358E-08 0.731E-04 0.53 14.7 T 8 -160.1189790 -0.616222E-08 0.475E-04 0.53 22.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1589833 Eh change 0.3735812E-05 Eh gradient norm : 0.0039542 Eh/α predicted 0.1679486E-05 ( -55.04%) displ. norm : 0.0377494 α lambda -0.2510803E-04 maximum displ.: 0.0168845 α in ANC's #7, #2, #11, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -160.1201886 -0.160120E+03 0.102E-02 0.53 0.0 T 2 -160.1201889 -0.334338E-06 0.668E-03 0.53 1.6 T 3 -160.1201884 0.488686E-06 0.826E-03 0.53 1.3 T 4 -160.1201889 -0.503192E-06 0.343E-03 0.53 3.1 T 5 -160.1201891 -0.144519E-06 0.146E-03 0.53 7.4 T 6 -160.1201891 -0.196064E-07 0.428E-04 0.53 25.1 T 7 -160.1201891 -0.191687E-08 0.204E-04 0.53 52.6 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.1590009 Eh change -0.1753631E-04 Eh gradient norm : 0.0016109 Eh/α predicted -0.1257534E-04 ( -28.29%) displ. norm : 0.0847043 α lambda -0.1966259E-04 maximum displ.: 0.0373970 α in ANC's #2, #6, #12, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -160.1214403 -0.160121E+03 0.161E-02 0.53 0.0 T 2 -160.1214405 -0.131503E-06 0.145E-02 0.53 1.0 T 3 -160.1214410 -0.575705E-06 0.104E-02 0.53 1.0 T 4 -160.1214411 -0.214345E-07 0.594E-03 0.53 1.8 T 5 -160.1214413 -0.242568E-06 0.269E-03 0.53 4.0 T 6 -160.1214414 -0.112505E-06 0.777E-04 0.53 13.8 T 7 -160.1214414 -0.742335E-08 0.282E-04 0.53 38.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1590184 Eh change -0.1754861E-04 Eh gradient norm : 0.0014761 Eh/α predicted -0.9863830E-05 ( -43.79%) displ. norm : 0.1906611 α lambda -0.1503267E-04 maximum displ.: 0.1174260 α in ANC's #2, #6, #7, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -160.1217879 -0.160122E+03 0.336E-02 0.53 0.0 T 2 -160.1217880 -0.880166E-07 0.240E-02 0.53 1.0 T 3 -160.1217855 0.246678E-05 0.273E-02 0.54 1.0 T 4 -160.1217881 -0.255576E-05 0.696E-03 0.53 1.5 T 5 -160.1217892 -0.115874E-05 0.241E-03 0.53 4.4 T 6 -160.1217894 -0.101958E-06 0.822E-04 0.54 13.0 T 7 -160.1217894 -0.208826E-08 0.661E-04 0.54 16.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.1590376 Eh change -0.1917571E-04 Eh gradient norm : 0.0017291 Eh/α predicted -0.7639772E-05 ( -60.16%) displ. norm : 0.4685428 α lambda -0.3393244E-04 maximum displ.: 0.2884304 α in ANC's #2, #6, #7, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -160.1205469 -0.160121E+03 0.844E-02 0.53 0.0 T 2 -160.1205474 -0.507971E-06 0.587E-02 0.54 1.0 T 3 -160.1205238 0.235983E-04 0.723E-02 0.54 1.0 T 4 -160.1205478 -0.239872E-04 0.166E-02 0.53 1.0 T 5 -160.1205549 -0.708911E-05 0.567E-03 0.54 1.9 T 6 -160.1205554 -0.533696E-06 0.191E-03 0.54 5.6 T 7 -160.1205555 -0.164666E-07 0.161E-03 0.54 6.6 T 8 -160.1205555 -0.791223E-08 0.497E-04 0.54 21.6 T 9 -160.1205555 -0.341819E-08 0.292E-04 0.54 36.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.038 sec * total energy : -158.1590714 Eh change -0.3376927E-04 Eh gradient norm : 0.0027021 Eh/α predicted -0.1862498E-04 ( -44.85%) displ. norm : 0.2783036 α lambda -0.2340718E-04 maximum displ.: 0.1740798 α in ANC's #2, #6, #7, ... * RMSD in coord.: 0.5070984 α energy gain -0.6753665E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0024489668722473E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010134 0.010185 0.010283 0.010385 0.010433 0.010645 0.010812 0.010932 0.011202 0.011504 0.011885 Highest eigenvalues 2.171250 2.180216 2.181765 2.296285 2.326171 2.375659 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -160.1202018 -0.160120E+03 0.496E-02 0.54 0.0 T 2 -160.1202014 0.346147E-06 0.342E-02 0.54 1.0 T 3 -160.1201909 0.104998E-04 0.430E-02 0.54 1.0 T 4 -160.1202012 -0.102405E-04 0.102E-02 0.54 1.0 T 5 -160.1202041 -0.290446E-05 0.245E-03 0.54 4.4 T 6 -160.1202042 -0.947571E-07 0.109E-03 0.54 9.9 T 7 -160.1202042 -0.443077E-08 0.893E-04 0.54 12.0 T 8 -160.1202042 -0.339099E-08 0.368E-04 0.54 29.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -158.1590896 Eh change -0.1822600E-04 Eh gradient norm : 0.0025944 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0192764 α lambda -0.1067029E-04 maximum displ.: 0.0088016 α in ANC's #8, #4, #13, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -160.1213813 -0.160121E+03 0.619E-03 0.54 0.0 T 2 -160.1213815 -0.167838E-06 0.459E-03 0.54 2.3 T 3 -160.1213814 0.204990E-07 0.438E-03 0.54 2.5 T 4 -160.1213815 -0.679671E-07 0.262E-03 0.54 4.1 T 5 -160.1213816 -0.104620E-06 0.126E-03 0.54 8.5 T 6 -160.1213816 -0.203989E-07 0.454E-04 0.54 23.6 T 7 -160.1213816 -0.799758E-09 0.128E-04 0.54 83.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.1590987 Eh change -0.9114625E-05 Eh gradient norm : 0.0008176 Eh/α predicted -0.7151415E-05 ( -21.54%) displ. norm : 0.0459834 α lambda -0.8310429E-05 maximum displ.: 0.0235275 α in ANC's #8, #4, #6, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -160.1226050 -0.160123E+03 0.106E-02 0.54 0.0 T 2 -160.1226047 0.349591E-06 0.946E-03 0.54 1.1 T 3 -160.1226050 -0.309419E-06 0.696E-03 0.54 1.5 T 4 -160.1226052 -0.200924E-06 0.617E-03 0.54 1.7 T 5 -160.1226057 -0.462813E-06 0.207E-03 0.54 5.2 T 6 -160.1226057 -0.288812E-07 0.548E-04 0.54 19.5 T 7 -160.1226057 -0.136689E-08 0.219E-04 0.54 49.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.1591059 Eh change -0.7201419E-05 Eh gradient norm : 0.0016153 Eh/α predicted -0.4162053E-05 ( -42.21%) displ. norm : 0.0525324 α lambda -0.6289107E-05 maximum displ.: 0.0264909 α in ANC's #8, #4, #6, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -160.1222285 -0.160122E+03 0.108E-02 0.54 0.0 T 2 -160.1222279 0.558369E-06 0.940E-03 0.54 1.1 T 3 -160.1222281 -0.126519E-06 0.754E-03 0.54 1.4 T 4 -160.1222284 -0.355867E-06 0.600E-03 0.54 1.8 T 5 -160.1222288 -0.408958E-06 0.170E-03 0.54 6.3 T 6 -160.1222289 -0.172959E-07 0.299E-04 0.54 35.9 T 7 -160.1222289 -0.801776E-09 0.113E-04 0.54 94.8 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.1591135 Eh change -0.7607700E-05 Eh gradient norm : 0.0012589 Eh/α predicted -0.3150685E-05 ( -58.59%) displ. norm : 0.1078448 α lambda -0.1041609E-04 maximum displ.: 0.0527254 α in ANC's #8, #4, #6, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -160.1213466 -0.160121E+03 0.208E-02 0.54 0.0 T 2 -160.1213457 0.906501E-06 0.154E-02 0.54 1.0 T 3 -160.1213434 0.227643E-05 0.155E-02 0.54 1.0 T 4 -160.1213457 -0.223666E-05 0.115E-02 0.54 1.0 T 5 -160.1213475 -0.180078E-05 0.257E-03 0.54 4.2 T 6 -160.1213475 -0.362403E-07 0.631E-04 0.54 17.0 T 7 -160.1213475 -0.209354E-08 0.250E-04 0.54 42.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.1591242 Eh change -0.1068608E-04 Eh gradient norm : 0.0008768 Eh/α predicted -0.5235188E-05 ( -51.01%) displ. norm : 0.1164132 α lambda -0.8050858E-05 maximum displ.: 0.0557754 α in ANC's #8, #4, #6, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -160.1209746 -0.160121E+03 0.227E-02 0.54 0.0 T 2 -160.1209743 0.295919E-06 0.170E-02 0.54 1.0 T 3 -160.1209738 0.474673E-06 0.153E-02 0.54 1.0 T 4 -160.1209740 -0.172770E-06 0.854E-03 0.54 1.3 T 5 -160.1209752 -0.120029E-05 0.206E-03 0.54 5.2 T 6 -160.1209753 -0.660052E-07 0.592E-04 0.54 18.1 T 7 -160.1209753 0.459295E-10 0.292E-04 0.54 36.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1591329 Eh change -0.8680483E-05 Eh gradient norm : 0.0011336 Eh/α predicted -0.4049882E-05 ( -53.34%) displ. norm : 0.1884238 α lambda -0.1216629E-04 maximum displ.: 0.0873185 α in ANC's #8, #4, #6, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -160.1206969 -0.160121E+03 0.353E-02 0.54 0.0 T 2 -160.1206971 -0.128642E-06 0.220E-02 0.54 1.0 T 3 -160.1206911 0.598625E-05 0.263E-02 0.54 1.0 T 4 -160.1206967 -0.565628E-05 0.765E-03 0.54 1.4 T 5 -160.1206978 -0.103666E-05 0.223E-03 0.54 4.8 T 6 -160.1206978 -0.385816E-07 0.919E-04 0.54 11.7 T 7 -160.1206978 -0.270302E-08 0.472E-04 0.54 22.7 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.038 sec * total energy : -158.1591458 Eh change -0.1293456E-04 Eh gradient norm : 0.0015051 Eh/α predicted -0.6179210E-05 ( -52.23%) displ. norm : 0.2092638 α lambda -0.1427815E-04 maximum displ.: 0.0931798 α in ANC's #4, #6, #8, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -160.1208555 -0.160121E+03 0.390E-02 0.54 0.0 T 2 -160.1208556 -0.145888E-06 0.250E-02 0.54 1.0 T 3 -160.1208517 0.395809E-05 0.298E-02 0.54 1.0 T 4 -160.1208558 -0.412295E-05 0.845E-03 0.54 1.3 T 5 -160.1208564 -0.573550E-06 0.155E-03 0.54 6.9 T 6 -160.1208564 -0.333509E-07 0.867E-04 0.54 12.4 T 7 -160.1208564 -0.773349E-08 0.517E-04 0.54 20.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.038 sec * total energy : -158.1591616 Eh change -0.1576720E-04 Eh gradient norm : 0.0014720 Eh/α predicted -0.7285750E-05 ( -53.79%) displ. norm : 0.1770788 α lambda -0.1467153E-04 maximum displ.: 0.0830221 α in ANC's #6, #4, #8, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -160.1217450 -0.160122E+03 0.334E-02 0.54 0.0 T 2 -160.1217447 0.285147E-06 0.215E-02 0.54 1.0 T 3 -160.1217332 0.115411E-04 0.280E-02 0.53 1.0 T 4 -160.1217447 -0.115180E-04 0.121E-02 0.54 1.0 T 5 -160.1217462 -0.144666E-05 0.246E-03 0.54 4.4 T 6 -160.1217463 -0.119010E-06 0.832E-04 0.54 12.9 T 7 -160.1217463 -0.983658E-08 0.480E-04 0.54 22.3 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1591764 Eh change -0.1483513E-04 Eh gradient norm : 0.0011098 Eh/α predicted -0.7438490E-05 ( -49.86%) displ. norm : 0.1245303 α lambda -0.1113517E-04 maximum displ.: 0.0617595 α in ANC's #6, #4, #1, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -160.1223339 -0.160122E+03 0.234E-02 0.54 0.0 T 2 -160.1223330 0.852940E-06 0.174E-02 0.54 1.0 T 3 -160.1223304 0.262045E-05 0.177E-02 0.54 1.0 T 4 -160.1223333 -0.290899E-05 0.122E-02 0.54 1.0 T 5 -160.1223350 -0.170559E-05 0.245E-03 0.54 4.4 T 6 -160.1223351 -0.952425E-07 0.840E-04 0.54 12.8 T 7 -160.1223351 -0.594360E-08 0.324E-04 0.54 33.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1591865 Eh change -0.1007983E-04 Eh gradient norm : 0.0009855 Eh/α predicted -0.5606327E-05 ( -44.38%) displ. norm : 0.0760840 α lambda -0.6120259E-05 maximum displ.: 0.0392538 α in ANC's #6, #4, #1, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -160.1221724 -0.160122E+03 0.143E-02 0.54 0.0 T 2 -160.1221725 -0.107478E-06 0.102E-02 0.54 1.0 T 3 -160.1221723 0.250239E-06 0.103E-02 0.54 1.0 T 4 -160.1221726 -0.319068E-06 0.438E-03 0.54 2.4 T 5 -160.1221729 -0.302716E-06 0.163E-03 0.54 6.6 T 6 -160.1221729 -0.386144E-07 0.382E-04 0.54 28.1 T 7 -160.1221729 -0.103017E-08 0.281E-04 0.54 38.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1591930 Eh change -0.6523038E-05 Eh gradient norm : 0.0006600 Eh/α predicted -0.3068577E-05 ( -52.96%) displ. norm : 0.0725555 α lambda -0.5781321E-05 maximum displ.: 0.0370425 α in ANC's #6, #4, #1, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -160.1218718 -0.160122E+03 0.139E-02 0.54 0.0 T 2 -160.1218718 0.320798E-07 0.103E-02 0.54 1.0 T 3 -160.1218713 0.481164E-06 0.117E-02 0.54 1.0 T 4 -160.1218718 -0.553231E-06 0.274E-03 0.54 3.9 T 5 -160.1218720 -0.201896E-06 0.119E-03 0.54 9.0 T 6 -160.1218721 -0.331769E-07 0.359E-04 0.54 29.9 T 7 -160.1218721 -0.388297E-09 0.189E-04 0.54 56.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1591992 Eh change -0.6212780E-05 Eh gradient norm : 0.0006437 Eh/α predicted -0.2899932E-05 ( -53.32%) displ. norm : 0.0869249 α lambda -0.5888175E-05 maximum displ.: 0.0441027 α in ANC's #6, #4, #1, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -160.1215081 -0.160122E+03 0.166E-02 0.54 0.0 T 2 -160.1215074 0.697942E-06 0.127E-02 0.54 1.0 T 3 -160.1215052 0.219777E-05 0.152E-02 0.54 1.0 T 4 -160.1215083 -0.311542E-05 0.591E-03 0.54 1.8 T 5 -160.1215086 -0.251022E-06 0.112E-03 0.54 9.6 T 6 -160.1215086 -0.125856E-07 0.510E-04 0.54 21.0 T 7 -160.1215086 -0.690505E-09 0.225E-04 0.54 47.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1592047 Eh change -0.5410346E-05 Eh gradient norm : 0.0009286 Eh/α predicted -0.2955838E-05 ( -45.37%) displ. norm : 0.0652316 α lambda -0.4029012E-05 maximum displ.: 0.0332367 α in ANC's #6, #4, #1, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -160.1213456 -0.160121E+03 0.133E-02 0.54 0.0 T 2 -160.1213450 0.594719E-06 0.117E-02 0.54 1.0 T 3 -160.1213451 -0.109422E-06 0.932E-03 0.54 1.2 T 4 -160.1213454 -0.276175E-06 0.698E-03 0.54 1.5 T 5 -160.1213461 -0.635403E-06 0.125E-03 0.54 8.6 T 6 -160.1213461 -0.156989E-07 0.470E-04 0.54 22.8 T 7 -160.1213461 -0.721343E-09 0.163E-04 0.54 65.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.038 sec * total energy : -158.1592089 Eh change -0.4216556E-05 Eh gradient norm : 0.0007811 Eh/α predicted -0.2019259E-05 ( -52.11%) displ. norm : 0.0658125 α lambda -0.3567980E-05 maximum displ.: 0.0335163 α in ANC's #6, #4, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 106 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0434794 Eh -27.2837 kcal/mol total RMSD : 2.2814914 a0 1.2073 Å total power (kW/mol): -1.0769358 (step) -7.1103 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 16.055 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.592 sec ( 3.685%) ANC generation ... 0 min, 0.037 sec ( 0.229%) coordinate transformation ... 0 min, 0.007 sec ( 0.044%) single point calculation ... 0 min, 15.293 sec ( 95.256%) optimization log ... 0 min, 0.050 sec ( 0.314%) hessian update ... 0 min, 0.007 sec ( 0.043%) rational function ... 0 min, 0.038 sec ( 0.234%) ================ final structure: ================ 87 xtb: 6.5.1 (b24c23e) N -3.79479030942998 0.58669943400262 6.11574295578285 Mo -4.09711327847278 1.64709241339780 4.33297418482371 N -4.90323003297603 3.09661198864450 5.77498295440489 C -4.09612560123555 4.10522956176726 6.40464565212108 C -2.66829678742416 3.54850376233073 6.56306636001243 N -2.31987523065090 2.53442140810628 5.53609658720173 C -1.61526690049900 1.41040103765647 6.18700317784125 C -2.64350159554651 0.57157272045547 6.96857243762144 C -1.48531417031522 3.11411175635337 4.47081385697907 C -2.34470942510359 4.04965622697267 3.62411508507128 N -3.65564273809144 3.43866169823405 3.48862077999234 H -2.26820277772213 -0.44646713830687 7.12698734000790 H -2.88098187359767 1.00847153020001 7.94842331915463 H -1.19909254547438 0.78182859722566 5.39478716615689 H -0.80843859915052 1.77342351961907 6.83328996371178 H -2.46048552074406 5.04657933978299 4.07199284091536 H -1.89620282138592 4.18262469677975 2.63199065670895 H -0.61883346799291 3.64167760943609 4.88839002486086 H -1.15060090195945 2.28944602696536 3.83633999046492 H -4.49563928130337 4.38356469473682 7.38894214965671 H -4.09528347715308 5.01443853415817 5.78762829587644 H -2.59317121069377 3.08680388564228 7.54924682174504 H -1.95374232111319 4.37658132628211 6.52464933508960 C -4.88154515086290 1.89547295148901 -1.17390410604300 C -4.91065733342717 1.74483188276905 0.31463368085450 O -4.26844828513076 2.46247066770590 1.05865630546117 C -5.75877734919646 0.66005489002913 0.88823023805778 C -6.47990256639158 -0.24486474555683 0.10371000057257 C -7.25703361969785 -1.22070288583427 0.69727354432918 C -7.30372613783472 -1.30822467216647 2.07917912508342 F -8.05880726724977 -2.26914060717738 2.62646576752438 C -6.57700909928989 -0.43636615594913 2.89381583419531 C -6.50144018582563 -0.61656474569057 4.37336428804479 O -7.25954603106463 -1.30105239651089 5.03839484463465 N -5.40861011248717 0.03118090143866 4.86008074605162 C -4.76995210310372 -0.24532865264704 5.99250186522124 C -5.82133273214845 0.55148162384128 2.27331675800189 C -6.47149529754552 12.31492268818844 1.28968239487867 C -6.53492299259260 10.83208526252269 1.05938303517385 O -7.04576576285507 10.35564981088790 0.06534247702711 C -5.93900795506123 9.95325943865049 2.10819044552784 C -5.29281240120000 10.44437494614976 3.24298097877811 C -4.77043996795459 9.57194943286700 4.18002347997437 C -4.87676505885082 8.20838986657217 3.97264968531436 F -4.37904597374022 7.38359238163025 4.92405552908992 C -5.50329851229697 7.68053830596833 2.84805701743267 C -5.62293830317535 6.20998553158798 2.60634607767669 O -6.61142792437898 5.73160756933128 2.05350579895526 N -4.52728439454381 5.52164822910350 3.01457473723095 C -4.63844818765594 4.21917514773304 3.13486915841267 C -6.04078495646596 8.57461157121559 1.93346218805837 C -11.85018862491623 -2.05263012185850 2.63146835236442 C -11.43284556163668 -0.97277325416650 3.58521519370117 O -11.84016766751758 -0.91380322570298 4.72637491892445 C -10.46036850371907 0.03877017314617 3.06937507073040 C -10.23064953007840 0.25747610606102 1.71232255041426 C -9.30135549992047 1.19740114833792 1.30496519357814 C -8.58749571311477 1.89519645385471 2.26195506539923 F -7.63938144978563 2.77748388071167 1.84630701476746 C -8.80557572231655 1.72192052288787 3.62136909319529 C -8.12164429942730 2.56694192034823 4.65707689457882 O -8.80051239702146 3.24315769685615 5.42709220592789 N -6.77397449835032 2.46513261344958 4.68025882074144 C -6.13467471545013 3.30641597209018 5.49307199615049 C -9.76516979983333 0.79860888210384 4.00681640328026 H -5.88535691070478 2.06851795365922 -1.55412061254630 H -4.24602805790817 2.73704493286698 -1.43612112756061 H -4.48682246070767 0.98873073074195 -1.62697632527843 H -6.44072032189796 -0.18753392037291 -0.97136344940880 H -7.82338225793383 -1.92227957897773 0.10575338368705 H -5.00242886152939 -1.10197832284126 6.63652328012835 H -5.27819968322822 1.29917815230468 2.90291125998681 H -6.97014907933205 12.56926534712116 2.22177410578725 H -5.43389921220978 12.63504987475615 1.34901899184612 H -6.96028990979522 12.82668805850334 0.46456373242494 H -5.19546698441374 11.50421633015422 3.40869746278677 H -4.28156379482402 9.93392948580174 5.07091635988643 H -5.62094522420973 3.75866878835489 2.99131017870779 H -6.54690631510933 8.18520860746514 1.06157625985558 H -12.44604342256964 -2.79024958675661 3.16227333083042 H -10.97059807283247 -2.52486204246312 2.20198671853130 H -12.44747198301979 -1.62337715081007 1.83013377934299 H -10.78303268282039 -0.28830474545437 0.96588045318201 H -9.12276281614759 1.39906525568309 0.26123478881152 H -6.67386159733265 4.18301712874266 5.88432348611853 H -9.97035823194607 0.65124678523805 5.05732818943019 N -3.00941960636384 0.64498027970940 3.46401514804653 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0962 N1-C8=1.4328 N1-C36=1.2878 Mo2-N1=2.0962 Mo2-N3=2.1978 Mo2-N6=2.3224 Mo2-N11=2.0292 Mo2-N35=2.1469 Mo2-C36=2.6054 Mo2-N63=2.8205 Mo2-C64=2.8724 Mo2-H72=1.8871 Mo2-N87=1.7153 N3-Mo2=2.1978 N3-C4=1.4371 N3-C64=1.2806 C4-N3=1.4371 C4-C5=1.5407 C4-H20=1.0981 C4-H21=1.0988 C5-C4=1.5407 C5-N6=1.4847 C5-H22=1.0915 C5-H23=1.0944 N6-Mo2=2.3224 N6-C5=1.4847 N6-C7=1.4777 N6-C9=1.4722 C7-N6=1.4777 C7-C8=1.5400 C7-H14=1.0936 C7-H15=1.0956 C8-N1=1.4328 C8-C7=1.5400 C8-H12=1.0965 C8-H13=1.0988 C9-N6=1.4722 C9-C10=1.5267 C9-H18=1.0970 C9-H19=1.0930 C10-C9=1.5267 C10-N11=1.4527 C10-H16=1.0990 C10-H17=1.0969 N11-Mo2=2.0292 N11-C10=1.4527 N11-C50=1.3039 H12-C8=1.0965 H13-C8=1.0988 H14-C7=1.0936 H15-C7=1.0956 H16-C10=1.0990 H17-C10=1.0969 H18-C9=1.0970 H19-C9=1.0930 H20-C4=1.0981 H21-C4=1.0988 H22-C5=1.0915 H23-C5=1.0944 C24-C25=1.4964 C24-H66=1.0873 C24-H67=1.0867 C24-H68=1.0878 C25-C24=1.4964 C25-O26=1.2170 C25-C27=1.4917 O26-C25=1.2170 C27-C25=1.4917 C27-C28=1.3980 C27-C37=1.3907 C28-C27=1.3980 C28-C29=1.3815 C28-H69=1.0773 C29-C28=1.3815 C29-C30=1.3855 C29-H70=1.0784 C30-C29=1.3855 C30-F31=1.3390 C30-C32=1.3971 F31-C30=1.3390 C32-C30=1.3971 C32-C33=1.4924 C32-C37=1.3899 C33-C32=1.4924 C33-O34=1.2188 C33-N35=1.3604 O34-C33=1.2188 N35-Mo2=2.1469 N35-C33=1.3604 N35-C36=1.3292 C36-N1=1.2878 C36-Mo2=2.6054 C36-N35=1.3292 C36-H71=1.0967 C37-C27=1.3907 C37-C32=1.3899 C37-H72=1.1182 C38-C39=1.5020 C38-H73=1.0873 C38-H74=1.0875 C38-H75=1.0870 C39-C38=1.5020 C39-O40=1.2149 C39-C41=1.4925 O40-C39=1.2149 C41-C39=1.4925 C41-C42=1.3952 C41-C51=1.3934 C42-C41=1.3952 C42-C43=1.3828 C42-H76=1.0771 C43-C42=1.3828 C43-C44=1.3833 C43-H77=1.0788 C44-C43=1.3833 C44-F45=1.3540 C44-C46=1.3914 F45-C44=1.3540 C46-C44=1.3914 C46-C47=1.4951 C46-C51=1.3874 C47-C46=1.4951 C47-O48=1.2295 C47-N49=1.3568 O48-C47=1.2295 N49-C47=1.3568 N49-C50=1.3127 C50-N11=1.3039 C50-N49=1.3127 C50-H78=1.0945 C51-C41=1.3934 C51-C46=1.3874 C51-H79=1.0807 C52-C53=1.5000 C52-H80=1.0867 C52-H81=1.0868 C52-H82=1.0877 C53-C52=1.5000 C53-O54=1.2131 C53-C55=1.4950 O54-C53=1.2131 C55-C53=1.4950 C55-C56=1.3936 C55-C65=1.3926 C56-C55=1.3936 C56-C57=1.3831 C56-H83=1.0771 C57-C56=1.3831 C57-C58=1.3829 C57-H84=1.0779 C58-C57=1.3829 C58-F59=1.3602 C58-C60=1.3877 F59-C58=1.3602 C60-C58=1.3877 C60-C61=1.5015 C60-C65=1.3863 C61-C60=1.5015 C61-O62=1.2292 C61-N63=1.3517 O62-C61=1.2292 N63-Mo2=2.8205 N63-C61=1.3517 N63-C64=1.3331 C64-Mo2=2.8724 C64-N3=1.2806 C64-N63=1.3331 C64-H85=1.1010 C65-C55=1.3926 C65-C60=1.3863 C65-H86=1.0805 H66-C24=1.0873 H67-C24=1.0867 H68-C24=1.0878 H69-C28=1.0773 H70-C29=1.0784 H71-C36=1.0967 H72-Mo2=1.8871 H72-C37=1.1182 H73-C38=1.0873 H74-C38=1.0875 H75-C38=1.0870 H76-C42=1.0771 H77-C43=1.0788 H78-C50=1.0945 H79-C51=1.0807 H80-C52=1.0867 H81-C52=1.0868 H82-C52=1.0877 H83-C56=1.0771 H84-C57=1.0779 H85-C64=1.1010 H86-C65=1.0805 N87-Mo2=1.7153 C H Rav=1.0902 sigma=0.0090 Rmin=1.0771 Rmax=1.1182 33 C C Rav=1.4359 sigma=0.0586 Rmin=1.3815 Rmax=1.5407 30 N C Rav=1.3782 sigma=0.0709 Rmin=1.2806 Rmax=1.4847 15 O C Rav=1.2204 sigma=0.0066 Rmin=1.2131 Rmax=1.2295 6 F C Rav=1.3511 sigma=0.0089 Rmin=1.3390 Rmax=1.3602 3 Mo H Rav=1.8871 sigma=0.0000 Rmin=1.8871 Rmax=1.8871 1 Mo C Rav=2.7389 sigma=0.1335 Rmin=2.6054 Rmax=2.8724 2 Mo N Rav=2.1898 sigma=0.3110 Rmin=1.7153 Rmax=2.8205 7 selected bond angles (degree) -------------------- C8-N1-Mo2=128.86 C36-N1-Mo2= 97.83 C36-N1-C8=131.19 N3-Mo2-N1= 80.13 N6-Mo2-N1= 69.04 N6-Mo2-N3= 71.87 N11-Mo2-N1=140.28 N11-Mo2-N3= 76.73 N11-Mo2-N6= 73.25 N35-Mo2-N1= 59.90 N35-Mo2-N3= 96.39 N35-Mo2-N6=128.89 N35-Mo2-N11=154.11 C36-Mo2-N1= 29.32 C36-Mo2-N3= 88.08 C36-Mo2-N6= 98.35 C36-Mo2-N11=164.27 C36-Mo2-N35= 30.59 N63-Mo2-N1=100.30 N63-Mo2-N3= 51.67 N63-Mo2-N6=123.48 N63-Mo2-N11= 90.09 N63-Mo2-N35= 66.94 N63-Mo2-C36= 83.52 C64-Mo2-N1= 92.93 C64-Mo2-N3= 25.02 C64-Mo2-N6= 96.48 C64-Mo2-N11= 79.18 C64-Mo2-N35= 84.39 C64-Mo2-C36= 88.81 C64-Mo2-N63= 27.07 H72-Mo2-N1=129.90 H72-Mo2-N3=112.91 H72-Mo2-N6=160.39 H72-Mo2-N11= 89.06 H72-Mo2-N35= 70.42 H72-Mo2-C36=100.79 H72-Mo2-N63= 63.43 H72-Mo2-C64= 88.20 N87-Mo2-N1= 92.51 N87-Mo2-N3=161.85 N87-Mo2-N6= 90.02 N87-Mo2-N11= 99.62 N87-Mo2-N35= 94.13 N87-Mo2-C36= 93.56 N87-Mo2-N63=146.47 N87-Mo2-C64=172.69 N87-Mo2-H72= 84.56 C4-N3-Mo2=122.98 C64-N3-Mo2=108.44 C64-N3-C4=121.44 C5-C4-N3=108.18 H20-C4-N3=111.49 H20-C4-C5=109.67 H21-C4-N3=109.58 H21-C4-C5=110.86 H21-C4-H20=107.09 N6-C5-C4=113.15 H22-C5-C4=108.03 H22-C5-N6=108.66 H23-C5-C4=109.15 H23-C5-N6=109.83 H23-C5-H22=107.87 C5-N6-Mo2=116.09 C7-N6-Mo2=107.61 C7-N6-C5=109.07 C9-N6-Mo2=102.09 C9-N6-C5=111.38 C9-N6-C7=110.36 C8-C7-N6=108.63 H14-C7-N6=107.43 H14-C7-C8=107.98 H15-C7-N6=111.03 H15-C7-C8=111.89 H15-C7-H14=109.73 C7-C8-N1=103.22 H12-C8-N1=111.77 H12-C8-C7=110.52 H13-C8-N1=110.67 H13-C8-C7=112.35 H13-C8-H12=108.32 C10-C9-N6=108.87 H18-C9-N6=111.20 H18-C9-C10=111.16 H19-C9-N6=107.25 H19-C9-C10=108.23 H19-C9-H18=109.99 N11-C10-C9=107.58 H16-C10-C9=112.90 H16-C10-N11=108.93 H17-C10-C9=110.23 H17-C10-N11=109.61 H17-C10-H16=107.56 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=268.60 N3-Mo2-N1-C36=103.90 N6-Mo2-N1-C8=342.84 N6-Mo2-N1-C36=178.14 N11-Mo2-N1-C8=323.57 N11-Mo2-N1-C36=158.88 N35-Mo2-N1-C8=165.22 N35-Mo2-N1-C36= 0.52 C36-Mo2-N1-C8=164.70 N63-Mo2-N1-C8=220.78 N63-Mo2-N1-C36= 56.08 C64-Mo2-N1-C8=247.02 C64-Mo2-N1-C36= 82.32 H72-Mo2-N1-C8=156.92 H72-Mo2-N1-C36=352.22 N87-Mo2-N1-C8= 71.90 N87-Mo2-N1-C36=267.21 C4-N3-Mo2-N1= 89.64 C4-N3-Mo2-N6= 18.60 C4-N3-Mo2-N11=302.16 C4-N3-Mo2-N35=147.52 C4-N3-Mo2-C36=118.03 C4-N3-Mo2-N63=201.29 C4-N3-Mo2-C64=209.33 C4-N3-Mo2-H72=218.93 C4-N3-Mo2-N87= 22.47 C64-N3-Mo2-N1=240.30 C64-N3-Mo2-N6=169.27 C64-N3-Mo2-N11= 92.83 C64-N3-Mo2-N35=298.18 C64-N3-Mo2-C36=268.70 C64-N3-Mo2-N63=351.96 C64-N3-Mo2-H72= 9.60 C64-N3-Mo2-N87=173.14 C5-C4-N3-Mo2=328.64 C5-C4-N3-C64=181.65 H20-C4-N3-Mo2=207.98 H20-C4-N3-C64= 60.98 H21-C4-N3-Mo2= 89.61 H21-C4-N3-C64=302.61 N6-C5-C4-N3= 27.73 N6-C5-C4-H20=149.52 N6-C5-C4-H21=267.56 H22-C5-C4-N3=267.39 H22-C5-C4-H20= 29.18 H22-C5-C4-H21=147.22 H23-C5-C4-N3=150.35 H23-C5-C4-H20=272.14 H23-C5-C4-H21= 30.18 C5-N6-Mo2-N1=273.53 C5-N6-Mo2-N3=359.64 C5-N6-Mo2-N11= 80.81 C5-N6-Mo2-N35=276.17 C5-N6-Mo2-C36=274.45 C5-N6-Mo2-N63= 2.17 C5-N6-Mo2-C64= 4.19 C5-N6-Mo2-H72=107.18 C5-N6-Mo2-N87=180.85 C7-N6-Mo2-N1= 36.01 C7-N6-Mo2-N3=122.13 C7-N6-Mo2-N11=203.29 C7-N6-Mo2-N35= 38.66 C7-N6-Mo2-C36= 36.93 C7-N6-Mo2-N63=124.65 C7-N6-Mo2-C64=126.67 C7-N6-Mo2-H72=229.66 C7-N6-Mo2-N87=303.33 C9-N6-Mo2-N1=152.20 C9-N6-Mo2-N3=238.31 C9-N6-Mo2-N11=319.47 C9-N6-Mo2-N35=154.84 C9-N6-Mo2-C36=153.12 C9-N6-Mo2-N63=240.84 C9-N6-Mo2-C64=242.86 C9-N6-Mo2-H72=345.84 C9-N6-Mo2-N87= 59.51 Mo2-N6-C5-C4=344.90 Mo2-N6-C5-H22=104.88 Mo2-N6-C5-H23=222.65 C7-N6-C5-C4=223.19 C7-N6-C5-H22=343.17 C7-N6-C5-H23=100.95 C9-N6-C5-C4=101.13 C9-N6-C5-H22=221.11 C9-N6-C5-H23=338.89 C8-C7-N6-Mo2=307.74 C8-C7-N6-C5= 74.45 C8-C7-N6-C9=197.12 H14-C7-N6-Mo2= 64.31 H14-C7-N6-C5=191.02 H14-C7-N6-C9=313.69 H15-C7-N6-Mo2=184.29 H15-C7-N6-C5=311.00 H15-C7-N6-C9= 73.67 C7-C8-N1-Mo2=354.32 C7-C8-N1-C36=153.98 H12-C8-N1-Mo2=235.54 H12-C8-N1-C36= 35.20 H13-C8-N1-Mo2=114.72 H13-C8-N1-C36=274.39 N1-C8-C7-N6= 38.05 N1-C8-C7-H14=281.83 N1-C8-C7-H15=160.99 H12-C8-C7-N6=157.70 H12-C8-C7-H14= 41.48 H12-C8-C7-H15=280.63 H13-C8-C7-N6=278.81 H13-C8-C7-H14=162.59 H13-C8-C7-H15= 41.74 C10-C9-N6-Mo2= 53.40 C10-C9-N6-C5=288.87 C10-C9-N6-C7=167.56 H18-C9-N6-Mo2=176.21 H18-C9-N6-C5= 51.68 H18-C9-N6-C7=290.38 H19-C9-N6-Mo2=296.50 H19-C9-N6-C5=171.98 H19-C9-N6-C7= 50.67 N11-C10-C9-N6=321.65 N11-C10-C9-H18=198.81 N11-C10-C9-H19= 77.91 H16-C10-C9-N6= 81.87 H16-C10-C9-H18=319.03 H16-C10-C9-H19=198.13 H17-C10-C9-N6=202.18 H17-C10-C9-H18= 79.34 H17-C10-C9-H19=318.45 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 255 : : # atomic orbitals 254 : : # shells 142 : : # electrons 280 : : 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 -160.1213461 -0.160121E+03 0.124E-04 0.54 0.0 T 2 -160.1213461 0.311246E-09 0.205E-04 0.54 52.3 T 3 -160.1213461 -0.573493E-09 0.459E-05 0.54 233.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8663777 -23.5753 ... ... ... ... 134 2.0000 -0.4152670 -11.3000 135 2.0000 -0.4142319 -11.2718 136 2.0000 -0.4100428 -11.1578 137 2.0000 -0.4045198 -11.0075 138 2.0000 -0.3988644 -10.8537 139 2.0000 -0.3970484 -10.8042 140 1.9999 -0.3528422 -9.6013 (HOMO) 141 0.0001 -0.3330030 -9.0615 (LUMO) 142 -0.3243250 -8.8253 143 -0.3080715 -8.3831 144 -0.3063870 -8.3372 145 -0.3002380 -8.1699 ... ... ... 254 1.8430436 50.1518 ------------------------------------------------------------- HL-Gap 0.0198392 Eh 0.5399 eV Fermi-level -0.3429227 Eh -9.3314 eV SCC (total) 0 d, 0 h, 0 min, 0.089 sec SCC setup ... 0 min, 0.002 sec ( 2.291%) Dispersion ... 0 min, 0.002 sec ( 1.827%) classical contributions ... 0 min, 0.000 sec ( 0.198%) integral evaluation ... 0 min, 0.011 sec ( 11.885%) iterations ... 0 min, 0.035 sec ( 39.553%) molecular gradient ... 0 min, 0.038 sec ( 42.725%) printout ... 0 min, 0.001 sec ( 1.466%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -158.159208874010 Eh :: :: total w/o Gsasa/hb -158.119166710061 Eh :: :: gradient norm 0.000782737121 Eh/a0 :: :: HOMO-LUMO gap 0.539852448865 eV :: ::.................................................:: :: SCC energy -160.121346072091 Eh :: :: -> isotropic ES 0.428972258932 Eh :: :: -> anisotropic ES -0.045982370328 Eh :: :: -> anisotropic XC 0.063000334391 Eh :: :: -> dispersion -0.139475973790 Eh :: :: -> Gsolv -0.128023975223 Eh :: :: -> Gelec -0.087981811275 Eh :: :: -> Gsasa -0.044566043820 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.956833482480 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 : 0.00078 estimated CPU time 44.97 min estimated wall time 3.75 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 11.40 14.81 16.79 18.71 23.82 26.18 eigval : 30.32 32.61 36.93 41.95 43.58 50.77 eigval : 55.36 68.06 72.90 82.47 85.06 91.71 eigval : 95.78 96.77 102.97 105.54 110.96 116.91 eigval : 123.66 131.61 150.39 156.14 163.05 176.60 eigval : 185.29 186.60 190.16 195.31 198.42 201.21 eigval : 204.71 205.77 214.18 216.68 224.15 226.68 eigval : 239.94 245.35 249.54 261.05 266.40 277.67 eigval : 286.56 291.20 292.22 304.19 308.76 310.62 eigval : 319.98 322.98 325.98 329.53 332.75 337.17 eigval : 341.44 355.62 368.74 379.81 402.21 411.28 eigval : 416.57 425.15 428.79 445.45 451.95 454.26 eigval : 465.18 469.50 473.07 484.40 488.22 505.36 eigval : 511.20 523.43 548.22 552.69 556.99 559.27 eigval : 560.03 565.02 573.97 587.85 601.75 612.73 eigval : 628.83 632.45 643.98 649.62 666.17 668.91 eigval : 679.67 688.26 697.98 715.27 723.03 730.01 eigval : 732.18 734.91 794.00 813.74 822.41 826.09 eigval : 830.87 832.99 834.74 849.64 852.47 857.67 eigval : 865.82 889.10 896.42 898.91 901.85 905.05 eigval : 907.35 912.91 913.24 923.14 926.47 939.43 eigval : 966.93 979.70 983.76 983.99 987.72 993.34 eigval : 995.69 996.44 1033.60 1038.72 1042.59 1047.12 eigval : 1066.34 1075.76 1078.25 1080.98 1089.58 1098.25 eigval : 1099.67 1106.61 1110.87 1113.94 1126.44 1138.24 eigval : 1146.62 1151.04 1155.22 1156.78 1162.27 1179.20 eigval : 1184.87 1188.17 1193.63 1195.83 1203.10 1210.31 eigval : 1217.74 1220.52 1222.43 1223.85 1229.38 1231.40 eigval : 1258.21 1264.45 1267.89 1276.24 1278.78 1284.11 eigval : 1296.32 1304.50 1307.63 1319.83 1323.26 1324.94 eigval : 1326.20 1346.75 1349.65 1352.05 1356.01 1357.29 eigval : 1388.43 1395.64 1399.19 1400.60 1403.33 1418.51 eigval : 1427.62 1432.68 1433.57 1435.56 1437.70 1439.84 eigval : 1442.77 1444.01 1449.83 1454.85 1455.85 1459.31 eigval : 1460.18 1461.79 1477.42 1548.31 1565.43 1568.29 eigval : 1570.30 1570.72 1579.22 1581.50 1615.62 1622.60 eigval : 1645.63 1671.25 1673.55 1691.36 1697.48 1707.02 eigval : 2619.66 2834.82 2884.29 2888.57 2890.40 2894.62 eigval : 2908.16 2917.13 2917.76 2924.71 2927.22 2936.96 eigval : 2953.37 2965.25 2973.24 2989.38 3026.96 3027.13 eigval : 3030.33 3034.19 3035.76 3042.03 3056.97 3059.59 eigval : 3061.71 3091.06 3092.95 3105.56 3111.67 3111.79 eigval : 3123.32 3123.86 3123.88 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8663776 -23.5753 ... ... ... ... 128 2.0000 -0.4397140 -11.9652 129 2.0000 -0.4378079 -11.9134 130 2.0000 -0.4330788 -11.7847 131 2.0000 -0.4290416 -11.6748 132 2.0000 -0.4238031 -11.5323 133 2.0000 -0.4199027 -11.4261 134 2.0000 -0.4152669 -11.3000 135 2.0000 -0.4142319 -11.2718 136 2.0000 -0.4100428 -11.1578 137 2.0000 -0.4045197 -11.0075 138 2.0000 -0.3988647 -10.8537 139 2.0000 -0.3970487 -10.8042 140 1.9999 -0.3528427 -9.6013 (HOMO) 141 0.0001 -0.3330030 -9.0615 (LUMO) 142 -0.3243250 -8.8253 143 -0.3080715 -8.3831 144 -0.3063870 -8.3372 145 -0.3002380 -8.1699 146 -0.2958353 -8.0501 147 -0.2896777 -7.8825 148 -0.2853778 -7.7655 149 -0.2717531 -7.3948 150 -0.2659751 -7.2375 151 -0.2639814 -7.1833 ... ... ... 254 1.8430437 50.1518 ------------------------------------------------------------- HL-Gap 0.0198397 Eh 0.5399 eV Fermi-level -0.3429229 Eh -9.3314 eV # Z covCN q C6AA α(0) 1 7 N 2.776 -0.139 23.998 7.276 2 42 Mo 7.123 0.668 353.675 38.680 3 7 N 2.657 -0.250 26.515 7.648 4 6 C 3.765 0.010 20.457 6.447 5 6 C 3.762 -0.041 21.356 6.587 6 7 N 3.471 -0.066 22.519 7.048 7 6 C 3.802 -0.045 21.375 6.582 8 6 C 3.751 -0.016 20.922 6.523 9 6 C 3.834 -0.043 21.323 6.570 10 6 C 3.812 -0.008 20.710 6.477 11 7 N 2.682 -0.159 24.448 7.344 12 1 H 0.924 0.113 1.670 2.021 13 1 H 0.923 0.104 1.753 2.070 14 1 H 0.924 0.122 1.595 1.975 15 1 H 0.924 0.123 1.588 1.971 16 1 H 0.923 0.085 1.928 2.172 17 1 H 0.924 0.091 1.872 2.139 18 1 H 0.924 0.111 1.691 2.034 19 1 H 0.924 0.122 1.599 1.978 20 1 H 0.923 0.060 2.202 2.321 21 1 H 0.923 0.053 2.278 2.361 22 1 H 0.924 0.101 1.771 2.081 23 1 H 0.924 0.105 1.741 2.064 24 6 C 3.754 -0.157 23.591 6.926 25 6 C 2.818 0.241 22.969 7.853 26 8 O 0.858 -0.384 21.362 6.197 27 6 C 2.966 -0.012 28.305 8.727 28 6 C 2.923 -0.021 28.520 8.758 29 6 C 2.914 -0.045 29.128 8.850 30 6 C 2.786 0.181 24.118 8.044 31 9 F 0.787 -0.195 11.183 3.950 32 6 C 2.978 -0.038 28.941 8.825 33 6 C 2.770 0.298 21.941 7.672 34 8 O 0.857 -0.434 22.363 6.340 35 7 N 2.768 -0.205 25.460 7.494 36 6 C 3.299 0.146 23.261 7.724 37 6 C 3.076 -0.027 28.598 8.768 38 6 C 3.754 -0.150 23.453 6.906 39 6 C 2.818 0.241 22.973 7.853 40 8 O 0.857 -0.398 21.648 6.238 41 6 C 2.967 -0.014 28.370 8.737 42 6 C 2.924 -0.025 28.623 8.774 43 6 C 2.915 -0.046 29.150 8.853 44 6 C 2.788 0.171 24.303 8.075 45 9 F 0.786 -0.234 11.592 4.022 46 6 C 2.971 -0.034 28.836 8.808 47 6 C 2.815 0.300 21.908 7.669 48 8 O 0.857 -0.516 24.149 6.589 49 7 N 1.840 -0.381 30.818 8.227 50 6 C 3.001 0.191 23.924 8.023 51 6 C 2.935 -0.012 28.313 8.727 52 6 C 3.754 -0.153 23.517 6.915 53 6 C 2.818 0.244 22.922 7.844 54 8 O 0.857 -0.391 21.500 6.217 55 6 C 2.968 -0.013 28.324 8.730 56 6 C 2.925 -0.031 28.764 8.795 57 6 C 2.915 -0.055 29.373 8.887 58 6 C 2.790 0.159 24.549 8.116 59 9 F 0.786 -0.254 11.804 4.058 60 6 C 2.969 -0.038 28.930 8.823 61 6 C 2.817 0.303 21.870 7.662 62 8 O 0.858 -0.510 24.005 6.569 63 7 N 2.005 -0.381 30.756 8.225 64 6 C 3.012 0.203 23.692 7.984 65 6 C 2.936 -0.013 28.328 8.729 66 1 H 0.925 0.103 1.759 2.074 67 1 H 0.925 0.090 1.880 2.144 68 1 H 0.925 0.115 1.656 2.012 69 1 H 0.926 0.121 1.607 1.982 70 1 H 0.926 0.119 1.618 1.989 71 1 H 0.924 0.078 2.001 2.212 72 1 H 1.737 0.193 1.126 1.657 73 1 H 0.925 0.089 1.885 2.147 74 1 H 0.925 0.093 1.849 2.126 75 1 H 0.925 0.079 1.992 2.207 76 1 H 0.926 0.096 1.820 2.110 77 1 H 0.926 0.090 1.880 2.144 78 1 H 0.924 0.077 2.009 2.216 79 1 H 0.926 0.067 2.116 2.275 80 1 H 0.925 0.084 1.935 2.175 81 1 H 0.925 0.092 1.855 2.130 82 1 H 0.925 0.099 1.791 2.093 83 1 H 0.926 0.102 1.765 2.078 84 1 H 0.926 0.088 1.899 2.155 85 1 H 0.923 -0.022 3.472 2.914 86 1 H 0.926 0.061 2.185 2.312 87 7 N 0.857 -0.527 34.559 8.537 Mol. C6AA /au·bohr⁶ : 104415.208291 Mol. C8AA /au·bohr⁸ : 2841719.843202 Mol. α(0) /au : 507.238963 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 3.514 -- 36 C 1.537 8 C 0.987 2 Mo 0.685 35 N 0.133 2 42 Mo 7.009 -- 87 N 2.680 11 N 0.754 1 N 0.685 35 N 0.592 6 N 0.547 3 N 0.384 72 H 0.172 63 N 0.153 37 C 0.146 3 7 N 3.328 -- 64 C 1.592 4 C 1.005 2 Mo 0.384 63 N 0.119 4 6 C 3.981 -- 3 N 1.005 5 C 0.987 20 H 0.960 21 H 0.951 5 6 C 3.955 -- 4 C 0.987 6 N 0.961 22 H 0.958 23 H 0.958 6 7 N 3.565 -- 7 C 0.965 9 C 0.963 5 C 0.961 2 Mo 0.547 7 6 C 3.944 -- 8 C 0.985 6 N 0.965 15 H 0.954 14 H 0.942 8 6 C 3.953 -- 1 N 0.987 7 C 0.985 12 H 0.945 13 H 0.938 9 6 C 3.948 -- 10 C 0.993 6 N 0.963 18 H 0.954 19 H 0.937 10 6 C 3.972 -- 9 C 0.993 11 N 0.980 17 H 0.948 16 H 0.947 11 7 N 3.494 -- 50 C 1.452 10 C 0.980 2 Mo 0.754 49 N 0.109 12 1 H 0.984 -- 8 C 0.945 13 1 H 0.984 -- 8 C 0.938 14 1 H 0.984 -- 7 C 0.942 15 1 H 0.983 -- 7 C 0.954 16 1 H 0.992 -- 10 C 0.947 17 1 H 0.991 -- 10 C 0.948 18 1 H 0.987 -- 9 C 0.954 19 1 H 0.984 -- 9 C 0.937 20 1 H 0.995 -- 4 C 0.960 21 1 H 0.997 -- 4 C 0.951 22 1 H 0.989 -- 5 C 0.958 23 1 H 0.988 -- 5 C 0.958 24 6 C 3.979 -- 25 C 1.025 67 H 0.978 66 H 0.948 68 H 0.942 25 6 C 3.903 -- 26 O 1.778 24 C 1.025 27 C 1.009 26 8 O 2.101 -- 25 C 1.778 27 6 C 3.981 -- 37 C 1.394 28 C 1.364 25 C 1.009 28 6 C 3.970 -- 29 C 1.457 27 C 1.364 69 H 0.953 29 6 C 3.972 -- 28 C 1.457 30 C 1.385 70 H 0.955 30 6 C 3.886 -- 29 C 1.385 32 C 1.334 31 F 0.986 31 9 F 1.126 -- 30 C 0.986 32 6 C 3.985 -- 37 C 1.387 30 C 1.334 33 C 0.983 33 6 C 3.947 -- 34 O 1.673 35 N 1.157 32 C 0.983 34 8 O 2.007 -- 33 C 1.673 35 N 0.126 35 7 N 3.457 -- 36 C 1.298 33 C 1.157 2 Mo 0.592 1 N 0.133 34 O 0.126 36 6 C 3.960 -- 1 N 1.537 35 N 1.298 71 H 0.916 37 6 C 3.983 -- 27 C 1.394 32 C 1.387 72 H 0.754 2 Mo 0.146 38 6 C 3.989 -- 39 C 1.016 75 H 0.981 73 H 0.954 74 H 0.951 39 6 C 3.913 -- 40 O 1.805 38 C 1.016 41 C 1.015 40 8 O 2.040 -- 39 C 1.805 41 6 C 3.986 -- 51 C 1.392 42 C 1.381 39 C 1.015 42 6 C 3.980 -- 43 C 1.450 41 C 1.381 76 H 0.959 43 6 C 3.983 -- 42 C 1.450 44 C 1.398 77 H 0.961 51 C 0.101 44 6 C 3.881 -- 43 C 1.398 46 C 1.353 45 F 0.951 45 9 F 1.079 -- 44 C 0.951 46 6 C 3.986 -- 51 C 1.409 44 C 1.353 47 C 0.984 47 6 C 3.935 -- 48 O 1.632 49 N 1.218 46 C 0.984 48 8 O 1.942 -- 47 C 1.632 49 N 0.131 49 7 N 3.019 -- 50 C 1.422 47 C 1.218 48 O 0.131 11 N 0.109 50 6 C 3.961 -- 11 N 1.452 49 N 1.422 78 H 0.879 51 6 C 3.980 -- 46 C 1.409 41 C 1.392 79 H 0.963 43 C 0.101 52 6 C 3.987 -- 53 C 1.017 80 H 0.979 81 H 0.957 82 H 0.945 53 6 C 3.912 -- 54 O 1.815 52 C 1.017 55 C 1.005 54 8 O 2.047 -- 53 C 1.815 55 6 C 3.985 -- 65 C 1.392 56 C 1.387 53 C 1.005 56 6 C 3.980 -- 57 C 1.448 55 C 1.387 83 H 0.958 60 C 0.103 57 6 C 3.982 -- 56 C 1.448 58 C 1.394 84 H 0.961 65 C 0.104 58 6 C 3.868 -- 57 C 1.394 60 C 1.363 59 F 0.931 59 9 F 1.063 -- 58 C 0.931 60 6 C 3.984 -- 65 C 1.413 58 C 1.363 61 C 0.962 56 C 0.103 61 6 C 3.941 -- 62 O 1.629 63 N 1.246 60 C 0.962 62 8 O 1.947 -- 61 C 1.629 63 N 0.146 63 7 N 3.115 -- 64 C 1.313 61 C 1.246 2 Mo 0.153 62 O 0.146 3 N 0.119 64 6 C 3.968 -- 3 N 1.592 63 N 1.313 85 H 0.934 65 6 C 3.983 -- 60 C 1.413 55 C 1.392 86 H 0.964 57 C 0.104 66 1 H 0.989 -- 24 C 0.948 67 1 H 0.991 -- 24 C 0.978 68 1 H 0.986 -- 24 C 0.942 69 1 H 0.984 -- 28 C 0.953 70 1 H 0.984 -- 29 C 0.955 71 1 H 0.992 -- 36 C 0.916 72 1 H 0.962 -- 37 C 0.754 2 Mo 0.172 73 1 H 0.992 -- 38 C 0.954 74 1 H 0.991 -- 38 C 0.951 75 1 H 0.993 -- 38 C 0.981 76 1 H 0.990 -- 42 C 0.959 77 1 H 0.991 -- 43 C 0.961 78 1 H 0.993 -- 50 C 0.879 79 1 H 0.995 -- 51 C 0.963 80 1 H 0.992 -- 52 C 0.979 81 1 H 0.991 -- 52 C 0.957 82 1 H 0.990 -- 52 C 0.945 83 1 H 0.989 -- 56 C 0.958 84 1 H 0.991 -- 57 C 0.961 85 1 H 0.996 -- 64 C 0.934 86 1 H 0.996 -- 65 C 0.964 87 7 N 2.973 -- 2 Mo 2.680 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 7.986 -1.370 -0.385 full: 6.317 -0.427 0.552 16.153 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -177.713 105.807 84.450 168.968 40.163 93.263 q+dip: -168.341 80.005 71.256 134.853 59.754 97.085 full: -164.266 75.488 70.445 132.253 57.562 93.821 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 826.6535904 center of mass at/Å : -5.9012426 2.8567436 3.4526574 moments of inertia/u·Å² : 0.7331193E+04 0.1294926E+05 0.1622688E+05 rotational constants/cm⁻¹ : 0.2299439E-02 0.1301822E-02 0.1038871E-02 * 81 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0962103 3 7 N 4 6 C 1.4370812 4 6 C 5 6 C 1.5406934 5 6 C 6 7 N 1.4847316 6 7 N 7 6 C 1.4776923 1 7 N 8 6 C 1.4328339 7 6 C 8 6 C 1.5400489 6 7 N 9 6 C 1.4721959 9 6 C 10 6 C 1.5266640 2 42 Mo 11 7 N 2.0291748 10 6 C 11 7 N 1.4526595 8 6 C 12 1 H 1.0965172 8 6 C 13 1 H 1.0988109 7 6 C 14 1 H 1.0935771 7 6 C 15 1 H 1.0956478 10 6 C 16 1 H 1.0990243 10 6 C 17 1 H 1.0968819 9 6 C 18 1 H 1.0970345 9 6 C 19 1 H 1.0930068 4 6 C 20 1 H 1.0981445 4 6 C 21 1 H 1.0988049 5 6 C 22 1 H 1.0914956 5 6 C 23 1 H 1.0944298 25 6 C 26 8 O 1.2169667 27 6 C 28 6 C 1.3979891 28 6 C 29 6 C 1.3814886 29 6 C 30 6 C 1.3854615 30 6 C 31 9 F 1.3390407 30 6 C 32 6 C 1.3970999 33 6 C 34 8 O 1.2188165 2 42 Mo 35 7 N 2.1468666 (max) 33 6 C 35 7 N 1.3604210 1 7 N 36 6 C 1.2877888 35 7 N 36 6 C 1.3291800 27 6 C 37 6 C 1.3907431 32 6 C 37 6 C 1.3899315 39 6 C 40 8 O 1.2149354 41 6 C 42 6 C 1.3951749 42 6 C 43 6 C 1.3827683 43 6 C 44 6 C 1.3833307 44 6 C 46 6 C 1.3913592 47 6 C 48 8 O 1.2294673 47 6 C 49 7 N 1.3568039 11 7 N 50 6 C 1.3039357 49 7 N 50 6 C 1.3127317 41 6 C 51 6 C 1.3933983 46 6 C 51 6 C 1.3873510 53 6 C 54 8 O 1.2131095 55 6 C 56 6 C 1.3936266 56 6 C 57 6 C 1.3831077 57 6 C 58 6 C 1.3828753 58 6 C 60 6 C 1.3876564 61 6 C 62 8 O 1.2292492 61 6 C 63 7 N 1.3517088 3 7 N 64 6 C 1.2806045 63 7 N 64 6 C 1.3330895 55 6 C 65 6 C 1.3926423 60 6 C 65 6 C 1.3863243 24 6 C 66 1 H 1.0872660 24 6 C 67 1 H 1.0866846 24 6 C 68 1 H 1.0877785 28 6 C 69 1 H 1.0773139 29 6 C 70 1 H 1.0783585 36 6 C 71 1 H 1.0966576 2 42 Mo 72 1 H 1.8870851 37 6 C 72 1 H 1.1182276 38 6 C 73 1 H 1.0872631 38 6 C 74 1 H 1.0874779 38 6 C 75 1 H 1.0870350 42 6 C 76 1 H 1.0771268 43 6 C 77 1 H 1.0787585 50 6 C 78 1 H 1.0945209 51 6 C 79 1 H 1.0807307 52 6 C 80 1 H 1.0866828 52 6 C 81 1 H 1.0868014 52 6 C 82 1 H 1.0877237 56 6 C 83 1 H 1.0771165 (min) 57 6 C 84 1 H 1.0779319 64 6 C 85 1 H 1.1010132 65 6 C 86 1 H 1.0804597 2 42 Mo 87 7 N 1.7153415 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0901910 1.1182276 1.0771165 6 C 6 C 21 1.4099874 1.5406934 1.3814886 6 C 7 N 15 1.3782305 1.4847316 1.2806045 6 C 8 O 6 1.2204241 1.2294673 1.2131095 6 C 9 F 1 1.3390407 1.3390407 1.3390407 1 H 42 Mo 1 1.8870851 1.8870851 1.8870851 7 N 42 Mo 4 1.9968983 2.1468666 1.7153415 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 11.40 14.81 16.79 18.71 23.82 26.18 eigval : 30.32 32.61 36.93 41.95 43.58 50.77 eigval : 55.36 68.06 72.90 82.47 85.06 91.71 eigval : 95.78 96.77 102.97 105.54 110.96 116.91 eigval : 123.66 131.61 150.39 156.14 163.05 176.60 eigval : 185.29 186.60 190.16 195.31 198.42 201.21 eigval : 204.71 205.77 214.18 216.68 224.15 226.68 eigval : 239.94 245.35 249.54 261.05 266.40 277.67 eigval : 286.56 291.20 292.22 304.19 308.76 310.62 eigval : 319.98 322.98 325.98 329.53 332.75 337.17 eigval : 341.44 355.62 368.74 379.81 402.21 411.28 eigval : 416.57 425.15 428.79 445.45 451.95 454.26 eigval : 465.18 469.50 473.07 484.40 488.22 505.36 eigval : 511.20 523.43 548.22 552.69 556.99 559.27 eigval : 560.03 565.02 573.97 587.85 601.75 612.73 eigval : 628.83 632.45 643.98 649.62 666.17 668.91 eigval : 679.67 688.26 697.98 715.27 723.03 730.01 eigval : 732.18 734.91 794.00 813.74 822.41 826.09 eigval : 830.87 832.99 834.74 849.64 852.47 857.67 eigval : 865.82 889.10 896.42 898.91 901.85 905.05 eigval : 907.35 912.91 913.24 923.14 926.47 939.43 eigval : 966.93 979.70 983.76 983.99 987.72 993.34 eigval : 995.69 996.44 1033.60 1038.72 1042.59 1047.12 eigval : 1066.34 1075.76 1078.25 1080.98 1089.58 1098.25 eigval : 1099.67 1106.61 1110.87 1113.94 1126.44 1138.24 eigval : 1146.62 1151.04 1155.22 1156.78 1162.27 1179.20 eigval : 1184.87 1188.17 1193.63 1195.83 1203.10 1210.31 eigval : 1217.74 1220.52 1222.43 1223.85 1229.38 1231.40 eigval : 1258.21 1264.45 1267.89 1276.24 1278.78 1284.11 eigval : 1296.32 1304.50 1307.63 1319.83 1323.26 1324.94 eigval : 1326.20 1346.75 1349.65 1352.05 1356.01 1357.29 eigval : 1388.43 1395.64 1399.19 1400.60 1403.33 1418.51 eigval : 1427.62 1432.68 1433.57 1435.56 1437.70 1439.84 eigval : 1442.77 1444.01 1449.83 1454.85 1455.85 1459.31 eigval : 1460.18 1461.79 1477.42 1548.31 1565.43 1568.29 eigval : 1570.30 1570.72 1579.22 1581.50 1615.62 1622.60 eigval : 1645.63 1671.25 1673.55 1691.36 1697.48 1707.02 eigval : 2619.66 2834.82 2884.29 2888.57 2890.40 2894.62 eigval : 2908.16 2917.13 2917.76 2924.71 2927.22 2936.96 eigval : 2953.37 2965.25 2973.24 2989.38 3026.96 3027.13 eigval : 3030.33 3034.19 3035.76 3042.03 3056.97 3059.59 eigval : 3061.71 3091.06 3092.95 3105.56 3111.67 3111.79 eigval : 3123.32 3123.86 3123.88 reduced masses (amu) 1: 26.30 2: 20.86 3: 19.15 4: 20.28 5: 13.06 6: 13.60 7: 13.34 8: 16.03 9: 13.84 10: 15.05 11: 11.98 12: 14.07 13: 13.41 14: 13.71 15: 18.60 16: 12.33 17: 12.52 18: 13.34 19: 14.72 20: 16.22 21: 14.46 22: 15.98 23: 16.77 24: 14.39 25: 15.18 26: 14.13 27: 16.32 28: 16.80 29: 14.78 30: 15.33 31: 14.77 32: 16.10 33: 15.99 34: 29.75 35: 18.34 36: 12.83 37: 11.00 38: 3.60 39: 16.52 40: 11.19 41: 13.07 42: 12.41 43: 12.70 44: 12.17 45: 15.01 46: 18.04 47: 13.36 48: 17.50 49: 16.42 50: 15.38 51: 11.70 52: 18.79 53: 17.31 54: 22.70 55: 14.08 56: 20.57 57: 15.20 58: 15.03 59: 14.14 60: 14.52 61: 13.70 62: 15.04 63: 14.06 64: 16.00 65: 12.23 66: 18.17 67: 12.79 68: 12.86 69: 20.92 70: 15.42 71: 12.06 72: 11.30 73: 10.97 74: 11.92 75: 10.93 76: 12.97 77: 11.24 78: 11.65 79: 10.80 80: 11.14 81: 10.63 82: 10.74 83: 10.47 84: 11.21 85: 11.20 86: 11.51 87: 10.76 88: 11.21 89: 11.45 90: 12.47 91: 12.38 92: 10.77 93: 10.72 94: 10.75 95: 10.55 96: 10.46 97: 11.25 98: 11.82 99: 11.43 100: 11.00 101: 11.04 102: 10.89 103: 11.68 104: 11.81 105: 12.01 106: 12.29 107: 12.00 108: 12.05 109: 11.97 110: 12.48 111: 5.90 112: 11.69 113: 11.40 114: 4.19 115: 4.20 116: 12.23 117: 4.48 118: 5.74 119: 5.66 120: 4.29 121: 5.57 122: 3.34 123: 8.96 124: 8.00 125: 3.37 126: 5.38 127: 8.75 128: 3.94 129: 4.04 130: 7.96 131: 8.23 132: 8.45 133: 8.65 134: 8.55 135: 6.10 136: 6.30 137: 6.03 138: 6.67 139: 6.43 140: 6.54 141: 7.73 142: 7.53 143: 14.72 144: 17.77 145: 9.90 146: 11.07 147: 9.87 148: 9.28 149: 8.05 150: 6.75 151: 7.84 152: 7.42 153: 6.68 154: 9.15 155: 8.68 156: 8.89 157: 6.08 158: 3.62 159: 6.54 160: 5.71 161: 4.53 162: 5.10 163: 4.78 164: 4.87 165: 7.35 166: 7.41 167: 4.29 168: 8.36 169: 6.17 170: 4.72 171: 6.23 172: 9.16 173: 8.46 174: 7.21 175: 3.80 176: 11.67 177: 10.82 178: 11.00 179: 4.43 180: 4.13 181: 4.30 182: 4.26 183: 3.11 184: 11.90 185: 11.93 186: 4.71 187: 11.92 188: 3.14 189: 3.21 190: 3.24 191: 3.26 192: 3.45 193: 10.87 194: 11.32 195: 12.33 196: 10.85 197: 11.59 198: 1.97 199: 7.95 200: 4.91 201: 1.96 202: 2.10 203: 2.17 204: 2.55 205: 2.64 206: 1.74 207: 1.62 208: 6.97 209: 5.49 210: 9.79 211: 8.82 212: 3.07 213: 1.89 214: 11.76 215: 12.24 216: 11.76 217: 11.87 218: 11.69 219: 11.99 220: 11.76 221: 12.99 222: 12.94 223: 13.12 224: 13.37 225: 12.72 226: 13.28 227: 13.32 228: 13.34 229: 1.77 230: 1.70 231: 1.78 232: 1.83 233: 1.92 234: 1.94 235: 1.74 236: 1.68 237: 1.48 238: 1.57 239: 1.63 240: 1.72 241: 1.77 242: 1.81 243: 1.77 244: 1.72 245: 1.75 246: 1.80 247: 1.87 248: 1.52 249: 1.60 250: 1.61 251: 1.78 252: 1.81 253: 1.78 254: 1.83 255: 1.83 256: 1.82 257: 1.81 258: 1.82 259: 1.88 260: 1.88 261: 1.87 IR intensities (km·mol⁻¹) 1: 2.10 2: 0.21 3: 0.14 4: 0.73 5: 0.35 6: 0.85 7: 1.15 8: 2.44 9: 6.18 10: 0.59 11: 8.85 12: 2.33 13: 1.13 14: 4.99 15: 0.18 16: 2.01 17: 15.77 18: 3.55 19: 2.73 20: 3.26 21: 1.94 22: 4.95 23: 1.69 24: 5.25 25: 5.59 26: 1.23 27: 3.90 28: 3.44 29: 1.73 30: 4.41 31: 12.84 32: 0.82 33: 2.44 34: 3.71 35: 8.90 36: 1.08 37: 3.39 38: 4.23 39: 9.14 40: 8.12 41: 2.74 42: 1.11 43: 27.88 44: 14.72 45: 15.03 46: 1.09 47: 17.03 48: 14.21 49: 10.34 50: 8.99 51: 19.69 52: 34.25 53: 35.85 54: 3.90 55: 1.42 56: 16.13 57: 1.82 58: 8.62 59: 7.25 60: 8.17 61: 2.24 62: 8.14 63: 5.20 64: 7.70 65: 7.65 66: 28.58 67: 2.03 68: 4.29 69: 36.19 70: 4.24 71: 9.85 72: 10.17 73: 2.22 74: 17.05 75: 3.29 76: 17.29 77: 4.45 78: 6.31 79: 18.47 80: 10.29 81: 1.34 82: 18.44 83: 0.15 84: 7.12 85: 12.08 86: 14.93 87: 8.11 88: 9.64 89: 32.50 90:109.02 91: 33.33 92: 13.66 93: 2.85 94: 1.69 95: 10.30 96: 0.02 97: 13.16 98: 26.36 99: 22.74 100: 21.45 101: 0.96 102: 0.51 103: 5.58 104: 0.81 105: 8.65 106: 38.77 107: 26.24 108: 14.50 109: 27.13 110: 22.50 111: 63.87 112: 25.33 113: 20.99 114: 52.93 115: 28.01 116: 30.35 117: 8.74 118: 5.78 119: 24.24 120: 4.82 121: 8.73 122: 3.96 123: 5.03 124: 6.62 125: 4.22 126: 6.18 127: 21.70 128: 1.26 129: 1.55 130: 54.21 131: 95.72 132: 77.58 133: 39.23 134: 7.92 135: 8.38 136: 32.36 137: 16.14 138: 56.77 139: 31.72 140: 15.33 141: 1.48 142: 16.24 143: 20.60 144: 76.37 145: 33.11 146: 87.20 147: 59.21 148: 27.69 149:121.60 150:105.59 151:137.24 152: 26.63 153: 85.01 154: 99.35 155: 29.91 156: 33.32 157: 24.44 158: 5.58 159: 62.31 160: 54.96 161: 24.00 162:159.32 163: 35.21 164: 68.73 165:103.23 166:226.35 167: 55.75 168: 83.95 169: 32.53 170: 93.42 171:150.12 172:452.70 173:321.13 174:203.43 175: 2.47 176:446.81 177: 94.13 178: 70.49 179: 21.71 180: 14.11 181: 21.96 182: 1.01 183: 29.96 184: 15.02 185: 0.70 186:212.12 187: 0.90 188: 66.83 189: 80.20 190: 91.03 191: 87.17 192: 0.90 193: 6.29 194:266.49 195:615.11 196:119.51 197:311.80 198: 5.66 199:560.57 200:183.23 201: 18.91 202: 45.30 203: 19.32 204: 38.06 205: 25.23 206: 16.60 207: 14.42 208: 80.61 209: 49.86 210: 5.30 211: 10.11 212: 6.43 213: 5.79 214: 83.84 215:****** 216: 70.86 217:629.22 218: 90.86 219: 54.33 220: 86.56 221:564.49 222:987.72 223:364.81 224:****** 225:295.14 226:316.12 227:492.38 228:479.32 229:408.95 230:201.99 231: 20.01 232: 5.18 233: 8.51 234: 10.45 235: 93.39 236: 24.52 237: 34.09 238: 46.96 239: 5.19 240: 8.63 241: 4.02 242: 1.10 243: 26.75 244: 2.27 245: 5.19 246: 1.81 247: 1.77 248: 2.33 249: 13.98 250: 2.29 251: 15.64 252: 18.99 253: 5.48 254: 1.60 255: 8.32 256: 1.85 257: 1.18 258: 6.40 259: 2.75 260: 4.82 261: 14.32 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 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 255 : : # 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 11.40 -2.31063 ( 0.27%) -1.49436 ( 99.73%) -1.49656 2 14.81 -2.15572 ( 0.76%) -1.41688 ( 99.24%) -1.42253 3 16.79 -2.08163 ( 1.26%) -1.37983 ( 98.74%) -1.38864 4 18.71 -2.01739 ( 1.92%) -1.34769 ( 98.08%) -1.36058 5 23.82 -1.87464 ( 4.89%) -1.27626 ( 95.11%) -1.30555 6 26.18 -1.81850 ( 7.00%) -1.24816 ( 93.00%) -1.28806 7 30.32 -1.73184 ( 11.91%) -1.20476 ( 88.09%) -1.26751 8 32.61 -1.68869 ( 15.32%) -1.18314 ( 84.68%) -1.26061 9 36.93 -1.61522 ( 22.93%) -1.14632 ( 77.07%) -1.25384 10 41.95 -1.53989 ( 33.13%) -1.10855 ( 66.87%) -1.25146 11 43.58 -1.51738 ( 36.59%) -1.09725 ( 63.41%) -1.25099 12 50.77 -1.42728 ( 51.53%) -1.05201 ( 48.47%) -1.24539 13 55.36 -1.37629 ( 60.04%) -1.02638 ( 39.96%) -1.23648 14 68.06 -1.25479 ( 77.45%) -0.96518 ( 22.55%) -1.18947 15 72.90 -1.21449 ( 81.88%) -0.94483 ( 18.12%) -1.16563 16 82.47 -1.14228 ( 88.10%) -0.90831 ( 11.90%) -1.11443 17 85.06 -1.12421 ( 89.33%) -0.89915 ( 10.67%) -1.10021 18 91.71 -1.08025 ( 91.88%) -0.87683 ( 8.12%) -1.06374 19 95.78 -1.05500 ( 93.09%) -0.86399 ( 6.91%) -1.04179 20 96.77 -1.04898 ( 93.35%) -0.86093 ( 6.65%) -1.03647 21 102.97 -1.01290 ( 94.73%) -0.84254 ( 5.27%) -1.00393 22 105.54 -0.99860 ( 95.20%) -0.83523 ( 4.80%) -0.99077 23 110.96 -0.96959 ( 96.04%) -0.82039 ( 3.96%) -0.96368 24 116.91 -0.93944 ( 96.76%) -0.80493 ( 3.24%) -0.93508 25 123.66 -0.90710 ( 97.40%) -0.78831 ( 2.60%) -0.90401 26 131.61 -0.87129 ( 97.96%) -0.76983 ( 2.04%) -0.86922 27 150.39 -0.79525 ( 98.79%) -0.73032 ( 1.21%) -0.79446 28 156.14 -0.77400 ( 98.96%) -0.71920 ( 1.04%) -0.77342 29 163.05 -0.74960 ( 99.12%) -0.70639 ( 0.88%) -0.74922 30 176.60 -0.70483 ( 99.36%) -0.68272 ( 0.64%) -0.70469 31 185.29 -0.67813 ( 99.47%) -0.66851 ( 0.53%) -0.67808 32 186.60 -0.67420 ( 99.49%) -0.66641 ( 0.51%) -0.67416 33 190.16 -0.66377 ( 99.52%) -0.66082 ( 0.48%) -0.66376 34 195.31 -0.64901 ( 99.57%) -0.65289 ( 0.43%) -0.64903 35 198.42 -0.64034 ( 99.60%) -0.64822 ( 0.40%) -0.64037 36 201.21 -0.63267 ( 99.62%) -0.64408 ( 0.38%) -0.63272 37 204.71 -0.62325 ( 99.65%) -0.63898 ( 0.35%) -0.62330 38 205.77 -0.62041 ( 99.65%) -0.63744 ( 0.35%) -0.62047 39 214.18 -0.59861 ( 99.70%) -0.62557 ( 0.30%) -0.59869 40 216.68 -0.59231 ( 99.72%) -0.62213 ( 0.28%) -0.59240 41 224.15 -0.57403 ( 99.75%) -0.61210 ( 0.25%) -0.57413 42 226.68 -0.56800 ( 99.76%) -0.60877 ( 0.24%) -0.56810 43 239.94 -0.53766 ( 99.81%) -0.59193 ( 0.19%) -0.53776 44 245.35 -0.52586 ( 99.83%) -0.58533 ( 0.17%) -0.52596 45 249.54 -0.51693 ( 99.84%) -0.58031 ( 0.16%) -0.51703 46 261.05 -0.49337 ( 99.87%) -0.56696 ( 0.13%) -0.49346 47 266.40 -0.48284 ( 99.88%) -0.56094 ( 0.12%) -0.48294 48 277.67 -0.46152 ( 99.89%) -0.54866 ( 0.11%) -0.46161 49 286.56 -0.44549 ( 99.91%) -0.53933 ( 0.09%) -0.44558 50 291.20 -0.43738 ( 99.91%) -0.53458 ( 0.09%) -0.43747 51 292.22 -0.43562 ( 99.91%) -0.53354 ( 0.09%) -0.43570 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.898E+25 31090.641 178.880 197.106 ROT 0.948E+08 888.752 2.981 39.482 INT 0.851E+33 31979.393 181.861 236.588 TR 0.230E+29 1481.254 4.968 45.993 TOT 33460.6468 186.8293 282.5812 1182.3197 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.533229E-01 0.683926E+00 0.134263E+00 0.549663E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -157.609546085259 Eh :: ::.................................................:: :: total energy -158.159208877647 Eh :: :: zero point energy 0.630603293860 Eh :: :: G(RRHO) w/o ZPVE -0.080940501472 Eh :: :: G(RRHO) contrib. 0.549662792388 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -158.159208877647 Eh | | TOTAL ENTHALPY -157.475282648973 Eh | | TOTAL FREE ENERGY -157.609546085259 Eh | | GRADIENT NORM 0.000783080606 Eh/α | | HOMO-LUMO GAP 0.539866672057 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:30:08.704 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 35.193 sec * cpu-time: 0 d, 0 h, 6 min, 55.719 sec * ratio c/w: 11.813 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.237 sec * cpu-time: 0 d, 0 h, 0 min, 2.806 sec * ratio c/w: 11.837 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 16.178 sec * cpu-time: 0 d, 0 h, 3 min, 14.004 sec * ratio c/w: 11.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 18.531 sec * cpu-time: 0 d, 0 h, 3 min, 36.389 sec * ratio c/w: 11.677 speedup