----------------------------------------------------------- | ===================== | | 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 12:29:00.414 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node314 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 251 : : # atomic orbitals 250 : : # shells 142 : : # electrons 274 : : 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 -154.3510494 -0.154351E+03 0.708E+00 0.94 0.0 T 2 -150.0650292 0.428602E+01 0.904E+00 0.16 1.0 T 3 -155.6606097 -0.559558E+01 0.358E+00 0.89 1.0 T 4 -155.9027593 -0.242150E+00 0.255E+00 0.71 1.0 T 5 -155.9708961 -0.681368E-01 0.191E+00 0.50 1.0 T 6 -155.8230710 0.147825E+00 0.200E+00 0.70 1.0 T 7 -155.9552404 -0.132169E+00 0.196E+00 0.52 1.0 T 8 -155.9636197 -0.837927E-02 0.116E+00 0.23 1.0 T 9 -155.9840872 -0.204674E-01 0.202E-01 0.23 1.0 T 10 -155.9843716 -0.284396E-03 0.144E-01 0.28 1.0 T 11 -155.9844028 -0.312260E-04 0.815E-02 0.26 1.0 T 12 -155.9838404 0.562354E-03 0.194E-01 0.24 1.0 T 13 -155.9846745 -0.834086E-03 0.508E-02 0.27 1.0 T 14 -155.9847392 -0.646423E-04 0.112E-02 0.26 1.0 T 15 -155.9847397 -0.552541E-06 0.630E-03 0.26 1.7 T 16 -155.9847406 -0.869305E-06 0.821E-03 0.26 1.3 T 17 -155.9847405 0.485512E-07 0.691E-03 0.26 1.5 T 18 -155.9847411 -0.569051E-06 0.142E-03 0.26 7.5 T 19 -155.9847411 -0.424328E-07 0.509E-04 0.26 20.8 T 20 -155.9847411 -0.276256E-08 0.290E-04 0.26 36.5 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8418787 -22.9087 ... ... ... ... 131 2.0000 -0.4009136 -10.9094 132 2.0000 -0.3978996 -10.8274 133 2.0000 -0.3740943 -10.1796 134 2.0000 -0.3513870 -9.5617 135 2.0000 -0.3468043 -9.4370 136 2.0000 -0.3245450 -8.8313 137 1.9867 -0.3158995 -8.5961 (HOMO) 138 0.0126 -0.3063345 -8.3358 (LUMO) 139 0.0007 -0.3036192 -8.2619 140 -0.2949963 -8.0273 141 -0.2924295 -7.9574 142 -0.2899590 -7.8902 ... ... ... 250 1.3931549 37.9097 ------------------------------------------------------------- HL-Gap 0.0095651 Eh 0.2603 eV Fermi-level -0.3111438 Eh -8.4667 eV SCC (total) 0 d, 0 h, 0 min, 0.287 sec SCC setup ... 0 min, 0.003 sec ( 1.072%) Dispersion ... 0 min, 0.003 sec ( 0.889%) classical contributions ... 0 min, 0.000 sec ( 0.069%) integral evaluation ... 0 min, 0.010 sec ( 3.529%) iterations ... 0 min, 0.231 sec ( 80.458%) molecular gradient ... 0 min, 0.039 sec ( 13.485%) printout ... 0 min, 0.001 sec ( 0.482%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.245504866860 Eh :: :: total w/o Gsasa/hb -154.206038267643 Eh :: :: gradient norm 0.088014941176 Eh/a0 :: :: HOMO-LUMO gap 0.260278581644 eV :: ::.................................................:: :: SCC energy -155.984741147425 Eh :: :: -> isotropic ES 0.289908833434 Eh :: :: -> anisotropic ES 0.001043750825 Eh :: :: -> anisotropic XC 0.059127085772 Eh :: :: -> dispersion -0.128869468752 Eh :: :: -> Gsolv -0.074325706178 Eh :: :: -> Gelec -0.034859106962 Eh :: :: -> Gsasa -0.043990479088 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.735235339520 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 267 : : ANC micro-cycles 20 : : degrees of freedom 261 : :.................................................: : 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 1.0043437785713519E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010099 0.010182 0.010278 0.010324 0.010613 0.010753 0.010928 0.010979 0.011129 0.011282 0.011328 Highest eigenvalues 2.056520 2.081152 2.085744 2.105843 2.113921 2.114365 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -155.9847411 -0.155985E+03 0.138E-04 0.26 0.0 T 2 -155.9847411 0.355530E-08 0.314E-04 0.26 33.7 T 3 -155.9847411 -0.396298E-08 0.201E-04 0.26 52.7 T SCC iter. ... 0 min, 0.035 sec gradient ... 0 min, 0.038 sec * total energy : -154.2455049 Eh change -0.2325407E-08 Eh gradient norm : 0.0880171 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3770010 α lambda -0.1674959E-01 maximum displ.: 0.1299625 α in ANC's #65, #28, #21, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -156.0607458 -0.156061E+03 0.314E-01 0.26 0.0 T 2 -156.0329420 0.278039E-01 0.139E+00 0.44 1.0 T 3 -156.0604845 -0.275426E-01 0.313E-01 0.34 1.0 T 4 -156.0620494 -0.156484E-02 0.226E-01 0.26 1.0 T 5 -156.0632253 -0.117587E-02 0.657E-02 0.30 1.0 T 6 -156.0633614 -0.136112E-03 0.549E-02 0.29 1.0 T 7 -156.0633939 -0.325181E-04 0.131E-02 0.28 1.0 T 8 -156.0634000 -0.609847E-05 0.916E-03 0.29 1.2 T 9 -156.0634023 -0.235091E-05 0.528E-03 0.29 2.0 T 10 -156.0634029 -0.520504E-06 0.269E-03 0.29 3.9 T 11 -156.0634030 -0.117434E-06 0.147E-03 0.29 7.2 T 12 -156.0634029 0.632835E-07 0.183E-03 0.29 5.8 T 13 -156.0634030 -0.109601E-06 0.338E-04 0.29 31.4 T 14 -156.0634030 -0.883261E-09 0.233E-04 0.29 45.6 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.038 sec * total energy : -154.2572759 Eh change -0.1177106E-01 Eh gradient norm : 0.0378816 Eh/α predicted -0.9571519E-02 ( -18.69%) displ. norm : 0.5070074 α lambda -0.8932002E-02 maximum displ.: 0.1671626 α in ANC's #20, #65, #45, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -156.1195432 -0.156120E+03 0.304E-01 0.22 0.0 T 2 -156.0905133 0.290299E-01 0.130E+00 0.53 1.0 T 3 -156.1154370 -0.249237E-01 0.495E-01 0.45 1.0 T 4 -156.1223739 -0.693696E-02 0.209E-01 0.29 1.0 T 5 -156.1230810 -0.707102E-03 0.143E-01 0.27 1.0 T 6 -156.1235142 -0.433179E-03 0.478E-02 0.31 1.0 T 7 -156.1235689 -0.546923E-04 0.239E-02 0.30 1.0 T 8 -156.1235661 0.283882E-05 0.270E-02 0.31 1.0 T 9 -156.1235848 -0.186964E-04 0.559E-03 0.30 1.9 T 10 -156.1235853 -0.506007E-06 0.257E-03 0.30 4.1 T 11 -156.1235854 -0.164557E-06 0.187E-03 0.30 5.7 T 12 -156.1235855 -0.276588E-07 0.139E-03 0.30 7.6 T 13 -156.1235855 -0.451323E-07 0.833E-04 0.30 12.7 T 14 -156.1235855 -0.167667E-07 0.286E-04 0.30 37.0 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.039 sec * total energy : -154.2609628 Eh change -0.3686855E-02 Eh gradient norm : 0.0247107 Eh/α predicted -0.5614033E-02 ( 52.27%) displ. norm : 0.4275418 α lambda -0.4815445E-02 maximum displ.: 0.1431578 α in ANC's #27, #21, #28, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -156.1251461 -0.156125E+03 0.387E-01 0.29 0.0 T 2 -156.1053809 0.197652E-01 0.138E+00 0.42 1.0 T 3 -156.1270277 -0.216469E-01 0.138E-01 0.32 1.0 T 4 -156.1263343 0.693405E-03 0.226E-01 0.29 1.0 T 5 -156.1271886 -0.854234E-03 0.105E-01 0.30 1.0 T 6 -156.1274143 -0.225738E-03 0.200E-02 0.31 1.0 T 7 -156.1274156 -0.128043E-05 0.141E-02 0.30 1.0 T 8 -156.1274203 -0.475778E-05 0.591E-03 0.31 1.8 T 9 -156.1274206 -0.265827E-06 0.200E-03 0.31 5.3 T 10 -156.1274207 -0.754395E-07 0.173E-03 0.31 6.1 T 11 -156.1274207 -0.537422E-07 0.797E-04 0.31 13.3 T 12 -156.1274207 -0.124085E-07 0.211E-04 0.31 50.3 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.038 sec * total energy : -154.2627883 Eh change -0.1825546E-02 Eh gradient norm : 0.0335120 Eh/α predicted -0.2847904E-02 ( 56.00%) displ. norm : 0.2740005 α lambda -0.2747639E-02 maximum displ.: 0.0872044 α in ANC's #9, #45, #16, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -156.1147386 -0.156115E+03 0.165E-01 0.29 0.0 T 2 -156.1103812 0.435740E-02 0.410E-01 0.37 1.0 T 3 -156.1153958 -0.501462E-02 0.193E-01 0.32 1.0 T 4 -156.1157105 -0.314682E-03 0.482E-02 0.32 1.0 T 5 -156.1156675 0.430269E-04 0.467E-02 0.30 1.0 T 6 -156.1157212 -0.536642E-04 0.130E-02 0.31 1.0 T 7 -156.1157229 -0.171369E-05 0.596E-03 0.31 1.8 T 8 -156.1157239 -0.106927E-05 0.276E-03 0.31 3.8 T 9 -156.1157232 0.788202E-06 0.571E-03 0.31 1.9 T 10 -156.1157241 -0.954176E-06 0.593E-04 0.31 17.9 T 11 -156.1157241 0.402356E-07 0.121E-03 0.31 8.8 T 12 -156.1157241 -0.297189E-07 0.769E-04 0.31 13.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.039 sec * total energy : -154.2644397 Eh change -0.1651411E-02 Eh gradient norm : 0.0113943 Eh/α predicted -0.1476971E-02 ( -10.56%) displ. norm : 0.4427757 α lambda -0.1973575E-02 maximum displ.: 0.1710029 α in ANC's #9, #20, #16, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -156.1101153 -0.156110E+03 0.193E-01 0.27 0.0 T 2 -156.0987263 0.113890E-01 0.809E-01 0.44 1.0 T 3 -156.1101424 -0.114161E-01 0.165E-01 0.37 1.0 T 4 -156.1105724 -0.429971E-03 0.172E-01 0.29 1.0 T 5 -156.1114172 -0.844751E-03 0.477E-02 0.31 1.0 T 6 -156.1114645 -0.473491E-04 0.199E-02 0.32 1.0 T 7 -156.1114678 -0.328955E-05 0.907E-03 0.32 1.2 T 8 -156.1114684 -0.554304E-06 0.410E-03 0.32 2.6 T 9 -156.1114681 0.227104E-06 0.342E-03 0.31 3.1 T 10 -156.1114685 -0.416502E-06 0.834E-04 0.32 12.7 T 11 -156.1114685 -0.373717E-09 0.548E-04 0.32 19.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.038 sec * total energy : -154.2655099 Eh change -0.1070180E-02 Eh gradient norm : 0.0101885 Eh/α predicted -0.1180251E-02 ( 10.29%) displ. norm : 0.4668267 α lambda -0.1427239E-02 maximum displ.: 0.1800596 α in ANC's #9, #16, #5, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -156.1156564 -0.156116E+03 0.227E-01 0.29 0.0 T 2 -156.0943875 0.212690E-01 0.119E+00 0.48 1.0 T 3 -156.1148192 -0.204317E-01 0.284E-01 0.39 1.0 T 4 -156.1167202 -0.190101E-02 0.160E-01 0.31 1.0 T 5 -156.1175389 -0.818682E-03 0.575E-02 0.32 1.0 T 6 -156.1175724 -0.335204E-04 0.177E-02 0.33 1.0 T 7 -156.1175807 -0.829580E-05 0.823E-03 0.33 1.3 T 8 -156.1175810 -0.329169E-06 0.339E-03 0.33 3.1 T 9 -156.1175813 -0.271507E-06 0.147E-03 0.33 7.2 T 10 -156.1175813 -0.135613E-07 0.118E-03 0.33 9.0 T 11 -156.1175813 -0.111737E-07 0.384E-04 0.33 27.6 T 12 -156.1175813 -0.134091E-08 0.222E-04 0.33 47.8 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.038 sec * total energy : -154.2664606 Eh change -0.9506520E-03 Eh gradient norm : 0.0088920 Eh/α predicted -0.8691397E-03 ( -8.57%) displ. norm : 0.3974016 α lambda -0.9078445E-03 maximum displ.: 0.1547928 α in ANC's #5, #9, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -156.1227849 -0.156123E+03 0.164E-01 0.30 0.0 T 2 -156.1076309 0.151541E-01 0.876E-01 0.45 1.0 T 3 -156.1210788 -0.134479E-01 0.286E-01 0.39 1.0 T 4 -156.1242802 -0.320144E-02 0.595E-02 0.33 1.0 T 5 -156.1242280 0.521888E-04 0.711E-02 0.32 1.0 T 6 -156.1243611 -0.133102E-03 0.194E-02 0.34 1.0 T 7 -156.1243704 -0.928100E-05 0.670E-03 0.33 1.6 T 8 -156.1243707 -0.266647E-06 0.193E-03 0.33 5.5 T 9 -156.1243706 0.180935E-07 0.173E-03 0.33 6.1 T 10 -156.1243707 -0.252421E-07 0.155E-03 0.33 6.8 T 11 -156.1243707 -0.666535E-07 0.410E-04 0.33 25.9 T 12 -156.1243707 -0.217341E-08 0.205E-04 0.33 51.8 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.038 sec * total energy : -154.2671381 Eh change -0.6774872E-03 Eh gradient norm : 0.0095333 Eh/α predicted -0.5256171E-03 ( -22.42%) displ. norm : 0.4964832 α lambda -0.1033036E-02 maximum displ.: 0.2174626 α in ANC's #5, #9, #16, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -156.1278258 -0.156128E+03 0.170E-01 0.32 0.0 T 2 -156.1208585 0.696734E-02 0.632E-01 0.42 1.0 T 3 -156.1280614 -0.720296E-02 0.126E-01 0.37 1.0 T 4 -156.1274495 0.611927E-03 0.187E-01 0.31 1.0 T 5 -156.1285831 -0.113358E-02 0.713E-02 0.35 1.0 T 6 -156.1287387 -0.155679E-03 0.178E-02 0.34 1.0 T 7 -156.1287404 -0.168546E-05 0.989E-03 0.34 1.1 T 8 -156.1287416 -0.112875E-05 0.293E-03 0.34 3.6 T 9 -156.1287416 -0.592232E-08 0.196E-03 0.34 5.4 T 10 -156.1287416 -0.773429E-07 0.857E-04 0.34 12.4 T 11 -156.1287417 -0.469100E-08 0.958E-04 0.34 11.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.038 sec * total energy : -154.2679424 Eh change -0.8043690E-03 Eh gradient norm : 0.0118238 Eh/α predicted -0.6438466E-03 ( -19.96%) displ. norm : 0.6061204 α lambda -0.1117224E-02 maximum displ.: 0.2792360 α in ANC's #5, #21, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -156.1222472 -0.156122E+03 0.215E-01 0.34 0.0 T 2 -156.1155295 0.671763E-02 0.636E-01 0.43 1.0 T 3 -156.1232596 -0.773010E-02 0.103E-01 0.38 1.0 T 4 -156.1225672 0.692454E-03 0.174E-01 0.33 1.0 T 5 -156.1235273 -0.960132E-03 0.414E-02 0.36 1.0 T 6 -156.1235289 -0.158575E-05 0.333E-02 0.35 1.0 T 7 -156.1235841 -0.551719E-04 0.113E-02 0.36 1.0 T 8 -156.1235863 -0.228203E-05 0.461E-03 0.36 2.3 T 9 -156.1235864 -0.654125E-07 0.212E-03 0.36 5.0 T 10 -156.1235864 -0.430445E-07 0.150E-03 0.36 7.1 T 11 -156.1235865 -0.562852E-07 0.781E-04 0.36 13.6 T 12 -156.1235865 0.115707E-07 0.824E-04 0.36 12.9 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.039 sec * total energy : -154.2688371 Eh change -0.8947011E-03 Eh gradient norm : 0.0229079 Eh/α predicted -0.7638462E-03 ( -14.63%) displ. norm : 0.6088711 α lambda -0.1471499E-02 maximum displ.: 0.2922533 α in ANC's #5, #21, #13, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -156.1165854 -0.156117E+03 0.228E-01 0.37 0.0 T 2 -156.1174987 -0.913333E-03 0.196E-01 0.40 1.0 T 3 -156.1177584 -0.259668E-03 0.177E-01 0.37 1.0 T 4 -156.1178962 -0.137791E-03 0.148E-01 0.38 1.0 T 5 -156.1180963 -0.200093E-03 0.501E-02 0.38 1.0 T 6 -156.1181101 -0.137981E-04 0.382E-02 0.38 1.0 T 7 -156.1181206 -0.105519E-04 0.808E-03 0.38 1.3 T 8 -156.1181222 -0.150881E-05 0.311E-03 0.38 3.4 T 9 -156.1181221 0.348153E-07 0.324E-03 0.38 3.3 T 10 -156.1181224 -0.247404E-06 0.151E-03 0.38 7.0 T 11 -156.1181224 -0.294465E-07 0.764E-04 0.38 13.9 T 12 -156.1181224 -0.334327E-08 0.544E-04 0.38 19.5 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.038 sec * total energy : -154.2699246 Eh change -0.1087456E-02 Eh gradient norm : 0.0277598 Eh/α predicted -0.1008526E-02 ( -7.26%) displ. norm : 0.6141137 α lambda -0.2121199E-02 maximum displ.: 0.2776108 α in ANC's #5, #21, #13, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -156.1048882 -0.156105E+03 0.293E-01 0.41 0.0 T 2 -156.1019582 0.292997E-02 0.331E-01 0.38 1.0 T 3 -156.1032716 -0.131339E-02 0.425E-01 0.44 1.0 T 4 -156.1069975 -0.372593E-02 0.144E-01 0.41 1.0 T 5 -156.1075988 -0.601237E-03 0.601E-02 0.40 1.0 T 6 -156.1076066 -0.784003E-05 0.323E-02 0.40 1.0 T 7 -156.1076228 -0.161666E-04 0.113E-02 0.40 1.0 T 8 -156.1076241 -0.127678E-05 0.775E-03 0.40 1.4 T 9 -156.1076242 -0.156249E-06 0.516E-03 0.40 2.1 T 10 -156.1076245 -0.292953E-06 0.231E-03 0.40 4.6 T 11 -156.1076246 -0.889574E-07 0.205E-03 0.40 5.2 T 12 -156.1076247 -0.886116E-07 0.105E-03 0.40 10.1 T 13 -156.1076247 -0.454982E-07 0.466E-04 0.40 22.8 T 14 -156.1076248 -0.131787E-07 0.168E-04 0.40 63.0 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.038 sec * total energy : -154.2716256 Eh change -0.1701025E-02 Eh gradient norm : 0.0262447 Eh/α predicted -0.1460611E-02 ( -14.13%) displ. norm : 0.5608176 α lambda -0.2909874E-02 maximum displ.: 0.2187947 α in ANC's #5, #21, #13, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -156.1009690 -0.156101E+03 0.304E-01 0.45 0.0 T 2 -156.0826921 0.182769E-01 0.702E-01 0.36 1.0 T 3 -156.1044735 -0.217814E-01 0.301E-01 0.43 1.0 T 4 -156.1031960 0.127749E-02 0.196E-01 0.44 1.0 T 5 -156.1048909 -0.169490E-02 0.847E-02 0.43 1.0 T 6 -156.1049783 -0.874464E-04 0.399E-02 0.41 1.0 T 7 -156.1050287 -0.503932E-04 0.115E-02 0.42 1.0 T 8 -156.1050310 -0.227538E-05 0.954E-03 0.42 1.1 T 9 -156.1050319 -0.887324E-06 0.548E-03 0.42 1.9 T 10 -156.1050323 -0.406044E-06 0.228E-03 0.42 4.7 T 11 -156.1050323 -0.263849E-07 0.123E-03 0.42 8.7 T 12 -156.1050323 -0.187615E-08 0.513E-04 0.42 20.7 T 13 -156.1050323 0.988621E-09 0.418E-04 0.42 25.4 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.038 sec * total energy : -154.2733587 Eh change -0.1733077E-02 Eh gradient norm : 0.0298416 Eh/α predicted -0.1912565E-02 ( 10.36%) displ. norm : 0.7091795 α lambda -0.3919976E-02 maximum displ.: 0.3210803 α in ANC's #5, #21, #13, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -156.0818086 -0.156082E+03 0.478E-01 0.44 0.0 T 2 -156.0315701 0.502385E-01 0.728E-01 0.37 1.0 T 3 -156.0802608 -0.486906E-01 0.753E-01 0.50 1.0 T 4 -156.0894715 -0.921073E-02 0.246E-01 0.46 1.0 T 5 -156.0949968 -0.552526E-02 0.117E-01 0.42 1.0 T 6 -156.0948375 0.159285E-03 0.675E-02 0.41 1.0 T 7 -156.0950480 -0.210514E-03 0.356E-02 0.41 1.0 T 8 -156.0950650 -0.169635E-04 0.214E-02 0.42 1.0 T 9 -156.0950707 -0.576672E-05 0.146E-02 0.42 1.0 T 10 -156.0950738 -0.306367E-05 0.431E-03 0.41 2.5 T 11 -156.0950741 -0.316966E-06 0.327E-03 0.41 3.2 T 12 -156.0950743 -0.185713E-06 0.126E-03 0.41 8.4 T 13 -156.0950743 -0.113238E-07 0.945E-04 0.41 11.2 T 14 -156.0950744 -0.576723E-07 0.543E-04 0.41 19.5 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.038 sec * total energy : -154.2751882 Eh change -0.1829498E-02 Eh gradient norm : 0.0387131 Eh/α predicted -0.2945788E-02 ( 61.02%) displ. norm : 0.3876995 α lambda -0.4787976E-02 maximum displ.: 0.1554679 α in ANC's #21, #13, #11, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -156.1078501 -0.156108E+03 0.232E-01 0.39 0.0 T 2 -156.1013466 0.650352E-02 0.473E-01 0.46 1.0 T 3 -156.1095216 -0.817500E-02 0.190E-01 0.41 1.0 T 4 -156.1097975 -0.275897E-03 0.954E-02 0.40 1.0 T 5 -156.1099598 -0.162325E-03 0.515E-02 0.40 1.0 T 6 -156.1096750 0.284892E-03 0.648E-02 0.41 1.0 T 7 -156.1100071 -0.332106E-03 0.702E-03 0.41 1.5 T 8 -156.1100070 0.594801E-07 0.644E-03 0.40 1.6 T 9 -156.1100067 0.263178E-06 0.376E-03 0.40 2.8 T 10 -156.1100076 -0.908511E-06 0.133E-03 0.41 8.0 T 11 -156.1100077 -0.828054E-07 0.750E-04 0.40 14.1 T 12 -156.1100078 -0.477692E-07 0.356E-04 0.40 29.8 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.039 sec * total energy : -154.2762436 Eh change -0.1055407E-02 Eh gradient norm : 0.0348355 Eh/α predicted -0.2753793E-02 ( 160.92%) displ. norm : 0.4287835 α lambda -0.3822628E-02 maximum displ.: 0.1923590 α in ANC's #5, #12, #2, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -156.1075966 -0.156108E+03 0.286E-01 0.41 0.0 T 2 -156.0619594 0.456372E-01 0.711E-01 0.53 1.0 T 3 -156.1157317 -0.537723E-01 0.143E-01 0.43 1.0 T 4 -156.1159551 -0.223489E-03 0.136E-01 0.44 1.0 T 5 -156.1161053 -0.150151E-03 0.642E-02 0.43 1.0 T 6 -156.1159154 0.189856E-03 0.477E-02 0.44 1.0 T 7 -156.1160712 -0.155752E-03 0.535E-02 0.43 1.0 T 8 -156.1161247 -0.535159E-04 0.166E-02 0.43 1.0 T 9 -156.1161260 -0.125304E-05 0.867E-03 0.43 1.2 T 10 -156.1161269 -0.920981E-06 0.194E-03 0.43 5.5 T 11 -156.1161270 -0.106649E-06 0.177E-03 0.43 6.0 T 12 -156.1161270 -0.487546E-07 0.774E-04 0.43 13.7 T 13 -156.1161270 -0.124293E-07 0.336E-04 0.43 31.6 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.038 sec * total energy : -154.2765948 Eh change -0.3512072E-03 Eh gradient norm : 0.0314465 Eh/α predicted -0.2262781E-02 ( 544.29%) displ. norm : 0.2568299 α lambda -0.3221730E-02 maximum displ.: 0.1026666 α in ANC's #5, #21, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -156.1022515 -0.156102E+03 0.324E-01 0.45 0.0 T 2 -156.0329281 0.693233E-01 0.842E-01 0.35 1.0 T 3 -156.1086619 -0.757338E-01 0.578E-01 0.44 1.0 T 4 -156.1115486 -0.288675E-02 0.107E-01 0.43 1.0 T 5 -156.1116771 -0.128481E-03 0.606E-02 0.42 1.0 T 6 -156.1117329 -0.558165E-04 0.324E-02 0.41 1.0 T 7 -156.1117941 -0.612010E-04 0.179E-02 0.42 1.0 T 8 -156.1118024 -0.828406E-05 0.131E-02 0.42 1.0 T 9 -156.1118080 -0.559467E-05 0.417E-03 0.42 2.5 T 10 -156.1118082 -0.178649E-06 0.320E-03 0.42 3.3 T 11 -156.1118082 -0.356459E-07 0.892E-04 0.42 11.9 T 12 -156.1118082 0.398062E-07 0.998E-04 0.42 10.6 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.038 sec * total energy : -154.2782697 Eh change -0.1674901E-02 Eh gradient norm : 0.0178492 Eh/α predicted -0.1717115E-02 ( 2.52%) displ. norm : 0.2981725 α lambda -0.1237651E-02 maximum displ.: 0.1417349 α in ANC's #5, #2, #13, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -156.1104467 -0.156110E+03 0.155E-01 0.40 0.0 T 2 -156.0993144 0.111323E-01 0.353E-01 0.39 1.0 T 3 -156.1108910 -0.115767E-01 0.205E-01 0.42 1.0 T 4 -156.1119082 -0.101720E-02 0.406E-02 0.41 1.0 T 5 -156.1118671 0.411616E-04 0.416E-02 0.40 1.0 T 6 -156.1119236 -0.565477E-04 0.223E-02 0.40 1.0 T 7 -156.1119437 -0.201206E-04 0.604E-03 0.41 1.8 T 8 -156.1119451 -0.131407E-05 0.388E-03 0.40 2.7 T 9 -156.1119455 -0.399519E-06 0.256E-03 0.41 4.1 T 10 -156.1119458 -0.305479E-06 0.623E-04 0.40 17.0 T 11 -156.1119458 -0.216290E-07 0.225E-04 0.40 47.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.038 sec * total energy : -154.2784716 Eh change -0.2019374E-03 Eh gradient norm : 0.0184964 Eh/α predicted -0.6738444E-03 ( 233.69%) displ. norm : 0.2440436 α lambda -0.1070376E-02 maximum displ.: 0.1458759 α in ANC's #5, #2, #12, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -156.1126190 -0.156113E+03 0.686E-02 0.41 0.0 T 2 -156.1124485 0.170510E-03 0.822E-02 0.40 1.0 T 3 -156.1126014 -0.152860E-03 0.400E-02 0.40 1.0 T 4 -156.1124635 0.137902E-03 0.595E-02 0.41 1.0 T 5 -156.1127073 -0.243804E-03 0.300E-02 0.41 1.0 T 6 -156.1127197 -0.124273E-04 0.932E-03 0.41 1.1 T 7 -156.1127214 -0.169903E-05 0.211E-03 0.41 5.0 T 8 -156.1127215 -0.113228E-06 0.127E-03 0.41 8.3 T 9 -156.1127215 -0.297893E-07 0.117E-03 0.41 9.0 T 10 -156.1127216 -0.424449E-07 0.416E-04 0.41 25.5 T 11 -156.1127216 -0.120498E-07 0.246E-04 0.41 43.1 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.038 sec * total energy : -154.2791797 Eh change -0.7080905E-03 Eh gradient norm : 0.0130213 Eh/α predicted -0.5670655E-03 ( -19.92%) displ. norm : 0.3602993 α lambda -0.1039253E-02 maximum displ.: 0.1625912 α in ANC's #2, #5, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -156.1211627 -0.156121E+03 0.112E-01 0.40 0.0 T 2 -156.1186005 0.256221E-02 0.228E-01 0.41 1.0 T 3 -156.1212385 -0.263803E-02 0.830E-02 0.39 1.0 T 4 -156.1214057 -0.167167E-03 0.807E-02 0.41 1.0 T 5 -156.1216327 -0.227023E-03 0.310E-02 0.40 1.0 T 6 -156.1216476 -0.149374E-04 0.143E-02 0.40 1.0 T 7 -156.1216592 -0.116070E-04 0.383E-03 0.40 2.8 T 8 -156.1216597 -0.432818E-06 0.184E-03 0.40 5.8 T 9 -156.1216598 -0.117896E-06 0.140E-03 0.40 7.6 T 10 -156.1216599 -0.846900E-07 0.652E-04 0.40 16.3 T 11 -156.1216599 -0.131315E-07 0.316E-04 0.40 33.5 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.038 sec * total energy : -154.2793710 Eh change -0.1912914E-03 Eh gradient norm : 0.0211177 Eh/α predicted -0.5870872E-03 ( 206.91%) displ. norm : 0.4585017 α lambda -0.1191718E-02 maximum displ.: 0.2879542 α in ANC's #5, #2, #12, ... * RMSD in coord.: 0.6407391 α energy gain -0.3386616E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0035989248750404E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010116 0.010318 0.010383 0.010467 0.010851 0.011013 0.011122 0.011403 0.011593 0.011785 0.011975 Highest eigenvalues 2.120841 2.124978 2.145767 2.175276 2.175642 2.186793 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -156.1158245 -0.156116E+03 0.106E-01 0.41 0.0 T 2 -156.1134012 0.242334E-02 0.195E-01 0.39 1.0 T 3 -156.1155293 -0.212816E-02 0.118E-01 0.41 1.0 T 4 -156.1162280 -0.698671E-03 0.425E-02 0.40 1.0 T 5 -156.1162252 0.277419E-05 0.252E-02 0.40 1.0 T 6 -156.1162407 -0.154361E-04 0.111E-02 0.40 1.0 T 7 -156.1162450 -0.434390E-05 0.291E-03 0.40 3.6 T 8 -156.1162452 -0.184494E-06 0.154E-03 0.40 6.9 T 9 -156.1162452 -0.115455E-08 0.111E-03 0.40 9.6 T 10 -156.1162452 -0.731006E-08 0.726E-04 0.40 14.6 T 11 -156.1162452 -0.376823E-07 0.372E-04 0.40 28.5 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.038 sec * total energy : -154.2801689 Eh change -0.7978808E-03 Eh gradient norm : 0.0189235 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1399865 α lambda -0.5876835E-03 maximum displ.: 0.0865939 α in ANC's #5, #2, #15, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -156.1170909 -0.156117E+03 0.549E-02 0.39 0.0 T 2 -156.1169479 0.143021E-03 0.127E-01 0.41 1.0 T 3 -156.1171926 -0.244785E-03 0.292E-02 0.40 1.0 T 4 -156.1171998 -0.710808E-05 0.202E-02 0.40 1.0 T 5 -156.1171201 0.796475E-04 0.322E-02 0.39 1.0 T 6 -156.1172170 -0.968823E-04 0.109E-02 0.40 1.0 T 7 -156.1172222 -0.520668E-05 0.217E-03 0.40 4.9 T 8 -156.1172223 -0.596077E-07 0.866E-04 0.40 12.2 T 9 -156.1172222 0.830368E-07 0.111E-03 0.40 9.6 T 10 -156.1172223 -0.103023E-06 0.402E-04 0.40 26.4 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.2806166 Eh change -0.4476987E-03 Eh gradient norm : 0.0081975 Eh/α predicted -0.2996153E-03 ( -33.08%) displ. norm : 0.2890624 α lambda -0.6273935E-03 maximum displ.: 0.1896040 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -156.1169067 -0.156117E+03 0.751E-02 0.37 0.0 T 2 -156.1165349 0.371816E-03 0.139E-01 0.39 1.0 T 3 -156.1170719 -0.537006E-03 0.364E-02 0.39 1.0 T 4 -156.1167879 0.284043E-03 0.683E-02 0.38 1.0 T 5 -156.1170866 -0.298667E-03 0.264E-02 0.38 1.0 T 6 -156.1171254 -0.388895E-04 0.133E-02 0.38 1.0 T 7 -156.1171330 -0.753582E-05 0.262E-03 0.39 4.0 T 8 -156.1171331 -0.157326E-06 0.157E-03 0.38 6.7 T 9 -156.1171331 0.186815E-07 0.147E-03 0.38 7.2 T 10 -156.1171333 -0.165197E-06 0.575E-04 0.38 18.4 T 11 -156.1171333 -0.129561E-07 0.238E-04 0.38 44.5 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.038 sec * total energy : -154.2810401 Eh change -0.4234830E-03 Eh gradient norm : 0.0066387 Eh/α predicted -0.3399478E-03 ( -19.73%) displ. norm : 0.3165476 α lambda -0.4210141E-03 maximum displ.: 0.2076547 α in ANC's #5, #2, #15, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -156.1166013 -0.156117E+03 0.649E-02 0.37 0.0 T 2 -156.1165224 0.788252E-04 0.815E-02 0.38 1.0 T 3 -156.1166539 -0.131513E-03 0.367E-02 0.38 1.0 T 4 -156.1165100 0.143958E-03 0.435E-02 0.37 1.0 T 5 -156.1165809 -0.708657E-04 0.420E-02 0.38 1.0 T 6 -156.1166818 -0.100918E-03 0.124E-02 0.37 1.0 T 7 -156.1166894 -0.767139E-05 0.251E-03 0.38 4.2 T 8 -156.1166898 -0.395574E-06 0.891E-04 0.38 11.9 T 9 -156.1166897 0.921493E-07 0.113E-03 0.38 9.4 T 10 -156.1166898 -0.100409E-06 0.314E-04 0.38 33.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -154.2813673 Eh change -0.3272172E-03 Eh gradient norm : 0.0112213 Eh/α predicted -0.2316004E-03 ( -29.22%) displ. norm : 0.4062658 α lambda -0.5029078E-03 maximum displ.: 0.2581544 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -156.1161795 -0.156116E+03 0.679E-02 0.37 0.0 T 2 -156.1148057 0.137385E-02 0.115E-01 0.36 1.0 T 3 -156.1157646 -0.958873E-03 0.881E-02 0.38 1.0 T 4 -156.1161958 -0.431233E-03 0.437E-02 0.37 1.0 T 5 -156.1161733 0.224638E-04 0.337E-02 0.37 1.0 T 6 -156.1162851 -0.111808E-03 0.602E-03 0.37 1.8 T 7 -156.1162859 -0.773292E-06 0.170E-03 0.37 6.2 T 8 -156.1162860 -0.102808E-06 0.914E-04 0.37 11.6 T 9 -156.1162860 0.148998E-07 0.752E-04 0.37 14.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.2818141 Eh change -0.4467624E-03 Eh gradient norm : 0.0110866 Eh/α predicted -0.2929573E-03 ( -34.43%) displ. norm : 0.5542998 α lambda -0.7015700E-03 maximum displ.: 0.3468358 α in ANC's #5, #2, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -156.1165564 -0.156117E+03 0.992E-02 0.38 0.0 T 2 -156.1142879 0.226848E-02 0.190E-01 0.35 1.0 T 3 -156.1159606 -0.167265E-02 0.109E-01 0.38 1.0 T 4 -156.1167156 -0.755069E-03 0.429E-02 0.37 1.0 T 5 -156.1167158 -0.145833E-06 0.121E-02 0.37 1.0 T 6 -156.1167206 -0.483859E-05 0.823E-03 0.36 1.3 T 7 -156.1167220 -0.135210E-05 0.261E-03 0.37 4.1 T 8 -156.1167224 -0.394766E-06 0.116E-03 0.37 9.2 T 9 -156.1167224 0.433459E-09 0.778E-04 0.37 13.6 T 10 -156.1167224 -0.355166E-07 0.435E-04 0.37 24.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -154.2824175 Eh change -0.6033906E-03 Eh gradient norm : 0.0073370 Eh/α predicted -0.4585648E-03 ( -24.00%) displ. norm : 0.6244301 α lambda -0.6789107E-03 maximum displ.: 0.3918561 α in ANC's #5, #2, #11, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -156.1171031 -0.156117E+03 0.105E-01 0.38 0.0 T 2 -156.1146019 0.250113E-02 0.203E-01 0.34 1.0 T 3 -156.1165495 -0.194760E-02 0.109E-01 0.37 1.0 T 4 -156.1172735 -0.723946E-03 0.457E-02 0.36 1.0 T 5 -156.1172670 0.649698E-05 0.189E-02 0.37 1.0 T 6 -156.1172684 -0.139985E-05 0.156E-02 0.36 1.0 T 7 -156.1173013 -0.329087E-04 0.312E-03 0.36 3.4 T 8 -156.1173017 -0.391598E-06 0.101E-03 0.36 10.5 T 9 -156.1173016 0.490615E-07 0.974E-04 0.36 10.9 T 10 -156.1173017 -0.566274E-07 0.333E-04 0.36 31.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.038 sec * total energy : -154.2829937 Eh change -0.5762853E-03 Eh gradient norm : 0.0061637 Eh/α predicted -0.4718141E-03 ( -18.13%) displ. norm : 0.6266500 α lambda -0.5892658E-03 maximum displ.: 0.3976986 α in ANC's #5, #2, #11, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -156.1182397 -0.156118E+03 0.100E-01 0.37 0.0 T 2 -156.1169396 0.130013E-02 0.166E-01 0.35 1.0 T 3 -156.1176068 -0.667191E-03 0.108E-01 0.37 1.0 T 4 -156.1182587 -0.651920E-03 0.497E-02 0.36 1.0 T 5 -156.1183094 -0.506488E-04 0.230E-02 0.37 1.0 T 6 -156.1183469 -0.375426E-04 0.127E-02 0.36 1.0 T 7 -156.1183682 -0.212665E-04 0.271E-03 0.36 3.9 T 8 -156.1183686 -0.394699E-06 0.102E-03 0.36 10.4 T 9 -156.1183685 0.830646E-07 0.107E-03 0.36 9.9 T 10 -156.1183686 -0.903363E-07 0.282E-04 0.36 37.6 T 11 -156.1183686 -0.585771E-09 0.172E-04 0.36 61.8 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.039 sec * total energy : -154.2834985 Eh change -0.5047360E-03 Eh gradient norm : 0.0068815 Eh/α predicted -0.4103332E-03 ( -18.70%) displ. norm : 0.6277661 α lambda -0.5217906E-03 maximum displ.: 0.4040397 α in ANC's #5, #2, #11, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -156.1196485 -0.156120E+03 0.915E-02 0.37 0.0 T 2 -156.1185081 0.114037E-02 0.139E-01 0.35 1.0 T 3 -156.1189739 -0.465713E-03 0.105E-01 0.37 1.0 T 4 -156.1196872 -0.713372E-03 0.482E-02 0.36 1.0 T 5 -156.1197398 -0.526139E-04 0.191E-02 0.36 1.0 T 6 -156.1197481 -0.822533E-05 0.657E-03 0.36 1.6 T 7 -156.1197481 -0.596209E-07 0.174E-03 0.36 6.1 T 8 -156.1197480 0.146069E-06 0.191E-03 0.36 5.5 T 9 -156.1197484 -0.378863E-06 0.715E-04 0.36 14.8 T 10 -156.1197484 -0.245781E-07 0.241E-04 0.36 44.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.039 sec * total energy : -154.2839442 Eh change -0.4457345E-03 Eh gradient norm : 0.0063847 Eh/α predicted -0.3637119E-03 ( -18.40%) displ. norm : 0.6425204 α lambda -0.4483162E-03 maximum displ.: 0.4186485 α in ANC's #5, #2, #11, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -156.1204140 -0.156120E+03 0.923E-02 0.36 0.0 T 2 -156.1195575 0.856467E-03 0.122E-01 0.35 1.0 T 3 -156.1195053 0.522676E-04 0.112E-01 0.37 1.0 T 4 -156.1204007 -0.895475E-03 0.567E-02 0.35 1.0 T 5 -156.1204021 -0.140411E-05 0.309E-02 0.35 1.0 T 6 -156.1204932 -0.910462E-04 0.513E-03 0.36 2.1 T 7 -156.1204934 -0.209495E-06 0.153E-03 0.36 6.9 T 8 -156.1204929 0.461926E-06 0.224E-03 0.36 4.7 T 9 -156.1204935 -0.533542E-06 0.627E-04 0.36 16.9 T 10 -156.1204935 -0.238432E-07 0.287E-04 0.36 36.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.2843291 Eh change -0.3848712E-03 Eh gradient norm : 0.0056143 Eh/α predicted -0.3166982E-03 ( -17.71%) displ. norm : 0.6417199 α lambda -0.3875030E-03 maximum displ.: 0.4239725 α in ANC's #5, #2, #11, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -156.1218746 -0.156122E+03 0.874E-02 0.36 0.0 T 2 -156.1215413 0.333337E-03 0.926E-02 0.35 1.0 T 3 -156.1210851 0.456152E-03 0.101E-01 0.37 1.0 T 4 -156.1215865 -0.501375E-03 0.726E-02 0.35 1.0 T 5 -156.1218650 -0.278505E-03 0.282E-02 0.35 1.0 T 6 -156.1219217 -0.567210E-04 0.452E-03 0.35 2.3 T 7 -156.1219218 -0.362857E-07 0.173E-03 0.35 6.1 T 8 -156.1219215 0.316321E-06 0.216E-03 0.35 4.9 T 9 -156.1219220 -0.494382E-06 0.624E-04 0.35 17.0 T 10 -156.1219220 -0.203488E-07 0.316E-04 0.35 33.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.2846537 Eh change -0.3246006E-03 Eh gradient norm : 0.0049050 Eh/α predicted -0.2735421E-03 ( -15.73%) displ. norm : 0.6505092 α lambda -0.3304839E-03 maximum displ.: 0.4304758 α in ANC's #5, #2, #11, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -156.1215648 -0.156122E+03 0.898E-02 0.35 0.0 T 2 -156.1211957 0.369180E-03 0.964E-02 0.34 1.0 T 3 -156.1207117 0.483984E-03 0.102E-01 0.36 1.0 T 4 -156.1212572 -0.545556E-03 0.765E-02 0.34 1.0 T 5 -156.1215196 -0.262339E-03 0.290E-02 0.35 1.0 T 6 -156.1216137 -0.941769E-04 0.557E-03 0.35 1.9 T 7 -156.1216145 -0.777140E-06 0.164E-03 0.35 6.5 T 8 -156.1216142 0.303578E-06 0.202E-03 0.35 5.2 T 9 -156.1216146 -0.423779E-06 0.682E-04 0.35 15.6 T 10 -156.1216147 -0.215737E-07 0.340E-04 0.35 31.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.038 sec * total energy : -154.2849247 Eh change -0.2709885E-03 Eh gradient norm : 0.0048701 Eh/α predicted -0.2351663E-03 ( -13.22%) displ. norm : 0.5975896 α lambda -0.2844712E-03 maximum displ.: 0.4008647 α in ANC's #5, #2, #11, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -156.1244327 -0.156124E+03 0.790E-02 0.35 0.0 T 2 -156.1242257 0.206943E-03 0.729E-02 0.35 1.0 T 3 -156.1235431 0.682563E-03 0.928E-02 0.34 1.0 T 4 -156.1242981 -0.754997E-03 0.630E-02 0.35 1.0 T 5 -156.1244453 -0.147205E-03 0.163E-02 0.35 1.0 T 6 -156.1244552 -0.986688E-05 0.639E-03 0.35 1.7 T 7 -156.1244604 -0.518137E-05 0.165E-03 0.35 6.4 T 8 -156.1244606 -0.166995E-06 0.124E-03 0.35 8.5 T 9 -156.1244605 0.284772E-07 0.665E-04 0.35 15.9 T 10 -156.1244606 -0.361192E-07 0.273E-04 0.35 38.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.038 sec * total energy : -154.2851509 Eh change -0.2262555E-03 Eh gradient norm : 0.0041911 Eh/α predicted -0.1930301E-03 ( -14.68%) displ. norm : 0.6061948 α lambda -0.2286675E-03 maximum displ.: 0.4027980 α in ANC's #5, #2, #11, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -156.1221864 -0.156122E+03 0.837E-02 0.35 0.0 T 2 -156.1217051 0.481256E-03 0.105E-01 0.34 1.0 T 3 -156.1215004 0.204729E-03 0.921E-02 0.36 1.0 T 4 -156.1219836 -0.483184E-03 0.659E-02 0.34 1.0 T 5 -156.1221887 -0.205097E-03 0.186E-02 0.34 1.0 T 6 -156.1222303 -0.415653E-04 0.713E-03 0.35 1.5 T 7 -156.1222359 -0.561298E-05 0.148E-03 0.35 7.1 T 8 -156.1222357 0.184670E-06 0.172E-03 0.35 6.2 T 9 -156.1222360 -0.339713E-06 0.440E-04 0.35 24.1 T 10 -156.1222360 -0.586093E-08 0.282E-04 0.35 37.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.2853250 Eh change -0.1740805E-03 Eh gradient norm : 0.0053384 Eh/α predicted -0.1563511E-03 ( -10.18%) displ. norm : 0.5075806 α lambda -0.2147977E-03 maximum displ.: 0.3277206 α in ANC's #5, #2, #11, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -156.1252881 -0.156125E+03 0.653E-02 0.35 0.0 T 2 -156.1248804 0.407663E-03 0.744E-02 0.36 1.0 T 3 -156.1244968 0.383600E-03 0.887E-02 0.34 1.0 T 4 -156.1252939 -0.797113E-03 0.444E-02 0.35 1.0 T 5 -156.1253158 -0.218812E-04 0.136E-02 0.35 1.0 T 6 -156.1253182 -0.238863E-05 0.393E-03 0.35 2.7 T 7 -156.1253197 -0.148524E-05 0.160E-03 0.35 6.6 T 8 -156.1253199 -0.180268E-06 0.113E-03 0.35 9.4 T 9 -156.1253199 -0.376366E-08 0.525E-04 0.35 20.2 T 10 -156.1253199 -0.302914E-07 0.162E-04 0.35 65.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.2854914 Eh change -0.1663936E-03 Eh gradient norm : 0.0033904 Eh/α predicted -0.1350696E-03 ( -18.83%) displ. norm : 0.5267163 α lambda -0.1932477E-03 maximum displ.: 0.3393473 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -156.1251540 -0.156125E+03 0.756E-02 0.35 0.0 T 2 -156.1250129 0.141063E-03 0.977E-02 0.34 1.0 T 3 -156.1249764 0.365456E-04 0.577E-02 0.35 1.0 T 4 -156.1245278 0.448538E-03 0.827E-02 0.34 1.0 T 5 -156.1251722 -0.644372E-03 0.120E-02 0.35 1.0 T 6 -156.1251737 -0.152514E-05 0.472E-03 0.35 2.2 T 7 -156.1251754 -0.164241E-05 0.124E-03 0.35 8.6 T 8 -156.1251754 0.246547E-08 0.108E-03 0.35 9.8 T 9 -156.1251753 0.352842E-07 0.642E-04 0.35 16.5 T 10 -156.1251754 -0.468638E-07 0.281E-04 0.35 37.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.2856614 Eh change -0.1699941E-03 Eh gradient norm : 0.0045692 Eh/α predicted -0.1234314E-03 ( -27.39%) displ. norm : 0.5700667 α lambda -0.2571100E-03 maximum displ.: 0.3813030 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -156.1257649 -0.156126E+03 0.901E-02 0.36 0.0 T 2 -156.1248321 0.932783E-03 0.155E-01 0.34 1.0 T 3 -156.1253246 -0.492492E-03 0.808E-02 0.36 1.0 T 4 -156.1255034 -0.178814E-03 0.680E-02 0.35 1.0 T 5 -156.1258317 -0.328344E-03 0.120E-02 0.35 1.0 T 6 -156.1258321 -0.415490E-06 0.460E-03 0.35 2.3 T 7 -156.1258333 -0.120252E-05 0.140E-03 0.35 7.5 T 8 -156.1258334 -0.175624E-07 0.987E-04 0.35 10.7 T 9 -156.1258333 0.564088E-07 0.707E-04 0.35 15.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.2858957 Eh change -0.2342632E-03 Eh gradient norm : 0.0056049 Eh/α predicted -0.1703338E-03 ( -27.29%) displ. norm : 0.6808464 α lambda -0.3979687E-03 maximum displ.: 0.4588205 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -156.1259098 -0.156126E+03 0.131E-01 0.37 0.0 T 2 -156.1201537 0.575614E-02 0.304E-01 0.33 1.0 T 3 -156.1252685 -0.511484E-02 0.116E-01 0.37 1.0 T 4 -156.1261274 -0.858832E-03 0.693E-02 0.35 1.0 T 5 -156.1262368 -0.109429E-03 0.149E-02 0.36 1.0 T 6 -156.1262426 -0.579487E-05 0.851E-03 0.36 1.2 T 7 -156.1262480 -0.540233E-05 0.247E-03 0.36 4.3 T 8 -156.1262479 0.647108E-07 0.155E-03 0.36 6.8 T 9 -156.1262478 0.920234E-07 0.144E-03 0.36 7.4 T 10 -156.1262481 -0.289258E-06 0.348E-04 0.36 30.4 T 11 -156.1262481 -0.816360E-08 0.185E-04 0.36 57.2 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.039 sec * total energy : -154.2862641 Eh change -0.3684260E-03 Eh gradient norm : 0.0060445 Eh/α predicted -0.2912245E-03 ( -20.95%) displ. norm : 0.7879104 α lambda -0.5930508E-03 maximum displ.: 0.5053958 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -156.1236576 -0.156124E+03 0.193E-01 0.39 0.0 T 2 -156.1090036 0.146540E-01 0.479E-01 0.32 1.0 T 3 -156.1225885 -0.135849E-01 0.169E-01 0.39 1.0 T 4 -156.1244521 -0.186367E-02 0.868E-02 0.37 1.0 T 5 -156.1244930 -0.408421E-04 0.235E-02 0.36 1.0 T 6 -156.1245059 -0.128832E-04 0.152E-02 0.36 1.0 T 7 -156.1245288 -0.229625E-04 0.423E-03 0.37 2.5 T 8 -156.1245286 0.238165E-06 0.246E-03 0.37 4.3 T 9 -156.1245287 -0.164456E-06 0.184E-03 0.37 5.7 T 10 -156.1245290 -0.273538E-06 0.682E-04 0.37 15.5 T 11 -156.1245291 -0.374954E-07 0.347E-04 0.37 30.6 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.039 sec * total energy : -154.2867981 Eh change -0.5339971E-03 Eh gradient norm : 0.0083750 Eh/α predicted -0.4806161E-03 ( -10.00%) displ. norm : 0.7610063 α lambda -0.6844060E-03 maximum displ.: 0.4422079 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -156.1195992 -0.156120E+03 0.232E-01 0.41 0.0 T 2 -156.0936996 0.258996E-01 0.619E-01 0.33 1.0 T 3 -156.1187528 -0.250531E-01 0.201E-01 0.41 1.0 T 4 -156.1211446 -0.239184E-02 0.883E-02 0.38 1.0 T 5 -156.1211007 0.439033E-04 0.356E-02 0.37 1.0 T 6 -156.1211289 -0.282496E-04 0.212E-02 0.38 1.0 T 7 -156.1211766 -0.477074E-04 0.641E-03 0.38 1.7 T 8 -156.1211763 0.325045E-06 0.303E-03 0.38 3.5 T 9 -156.1211767 -0.350097E-06 0.201E-03 0.38 5.3 T 10 -156.1211768 -0.138070E-06 0.111E-03 0.38 9.6 T 11 -156.1211769 -0.105229E-06 0.512E-04 0.38 20.7 T 12 -156.1211769 -0.186886E-07 0.267E-04 0.38 39.7 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.039 sec * total energy : -154.2873357 Eh change -0.5376052E-03 Eh gradient norm : 0.0192142 Eh/α predicted -0.5403856E-03 ( 0.52%) displ. norm : 0.5081853 α lambda -0.7409285E-03 maximum displ.: 0.2748443 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -156.1170192 -0.156117E+03 0.192E-01 0.41 0.0 T 2 -156.0997512 0.172680E-01 0.517E-01 0.34 1.0 T 3 -156.1162420 -0.164907E-01 0.174E-01 0.41 1.0 T 4 -156.1180744 -0.183246E-02 0.599E-02 0.39 1.0 T 5 -156.1180712 0.322657E-05 0.303E-02 0.38 1.0 T 6 -156.1181016 -0.303662E-04 0.158E-02 0.38 1.0 T 7 -156.1181270 -0.253982E-04 0.532E-03 0.39 2.0 T 8 -156.1181269 0.766159E-07 0.245E-03 0.39 4.3 T 9 -156.1181271 -0.172692E-06 0.135E-03 0.39 7.9 T 10 -156.1181271 0.134289E-07 0.995E-04 0.39 10.7 T 11 -156.1181271 -0.906587E-07 0.367E-04 0.39 28.8 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.039 sec * total energy : -154.2879828 Eh change -0.6471042E-03 Eh gradient norm : 0.0249818 Eh/α predicted -0.4661453E-03 ( -27.96%) displ. norm : 0.5767002 α lambda -0.1921927E-02 maximum displ.: 0.2665189 α in ANC's #7, #18, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -156.1223050 -0.156122E+03 0.283E-01 0.43 0.0 T 2 -156.0905893 0.317157E-01 0.733E-01 0.33 1.0 T 3 -156.1203623 -0.297730E-01 0.260E-01 0.44 1.0 T 4 -156.1241455 -0.378322E-02 0.962E-02 0.41 1.0 T 5 -156.1243568 -0.211289E-03 0.488E-02 0.38 1.0 T 6 -156.1244182 -0.614155E-04 0.267E-02 0.39 1.0 T 7 -156.1244831 -0.648424E-04 0.846E-03 0.39 1.3 T 8 -156.1244831 -0.463144E-07 0.425E-03 0.39 2.5 T 9 -156.1244832 -0.100520E-06 0.191E-03 0.39 5.5 T 10 -156.1244831 0.122728E-06 0.173E-03 0.39 6.1 T 11 -156.1244834 -0.293432E-06 0.567E-04 0.39 18.7 T 12 -156.1244834 -0.209545E-07 0.332E-04 0.39 31.9 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.039 sec * total energy : -154.2892336 Eh change -0.1250840E-02 Eh gradient norm : 0.0208294 Eh/α predicted -0.1280565E-02 ( 2.38%) displ. norm : 0.6788442 α lambda -0.1568736E-02 maximum displ.: 0.3699023 α in ANC's #2, #7, #4, ... * RMSD in coord.: 1.1147231 α energy gain -0.9862608E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0014387594558749E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010099 0.010310 0.010361 0.010459 0.010760 0.010963 0.011071 0.011228 0.011643 0.011772 0.012004 Highest eigenvalues 2.111256 2.122312 2.155481 2.157520 2.183483 2.185124 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -156.1152018 -0.156115E+03 0.261E-01 0.42 0.0 T 2 -156.1049261 0.102756E-01 0.534E-01 0.36 1.0 T 3 -156.1136296 -0.870344E-02 0.211E-01 0.44 1.0 T 4 -156.1163402 -0.271067E-02 0.694E-02 0.40 1.0 T 5 -156.1162608 0.794073E-04 0.389E-02 0.39 1.0 T 6 -156.1163371 -0.762484E-04 0.180E-02 0.40 1.0 T 7 -156.1163576 -0.205186E-04 0.675E-03 0.40 1.6 T 8 -156.1163578 -0.258212E-06 0.357E-03 0.40 3.0 T 9 -156.1163581 -0.261511E-06 0.187E-03 0.40 5.7 T 10 -156.1163581 0.168766E-07 0.118E-03 0.40 9.0 T 11 -156.1163582 -0.902265E-07 0.453E-04 0.40 23.4 T 12 -156.1163582 0.998600E-08 0.392E-04 0.40 27.1 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.039 sec * total energy : -154.2901725 Eh change -0.9388217E-03 Eh gradient norm : 0.0239611 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1616312 α lambda -0.1475272E-02 maximum displ.: 0.0508537 α in ANC's #18, #5, #25, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -156.1269385 -0.156127E+03 0.693E-02 0.41 0.0 T 2 -156.1251223 0.181624E-02 0.152E-01 0.38 1.0 T 3 -156.1269086 -0.178634E-02 0.628E-02 0.41 1.0 T 4 -156.1270759 -0.167261E-03 0.269E-02 0.40 1.0 T 5 -156.1270694 0.650301E-05 0.130E-02 0.40 1.0 T 6 -156.1270831 -0.137201E-04 0.467E-03 0.40 2.3 T 7 -156.1270845 -0.140525E-05 0.252E-03 0.40 4.2 T 8 -156.1270847 -0.185548E-06 0.143E-03 0.40 7.4 T 9 -156.1270848 -0.979799E-07 0.658E-04 0.40 16.1 T 10 -156.1270848 -0.195290E-07 0.293E-04 0.40 36.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.2912058 Eh change -0.1033372E-02 Eh gradient norm : 0.0101069 Eh/α predicted -0.7569368E-03 ( -26.75%) displ. norm : 0.2294788 α lambda -0.7980127E-03 maximum displ.: 0.0862390 α in ANC's #18, #5, #7, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -156.1327880 -0.156133E+03 0.763E-02 0.42 0.0 T 2 -156.1279936 0.479436E-02 0.231E-01 0.37 1.0 T 3 -156.1331200 -0.512642E-02 0.424E-02 0.41 1.0 T 4 -156.1329336 0.186420E-03 0.441E-02 0.42 1.0 T 5 -156.1331399 -0.206335E-03 0.143E-02 0.41 1.0 T 6 -156.1331463 -0.638158E-05 0.445E-03 0.41 2.4 T 7 -156.1331463 -0.731637E-08 0.320E-03 0.41 3.3 T 8 -156.1331467 -0.330484E-06 0.135E-03 0.41 7.8 T 9 -156.1331467 -0.177452E-07 0.641E-04 0.41 16.5 T 10 -156.1331467 -0.832699E-09 0.324E-04 0.41 32.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.2917406 Eh change -0.5347336E-03 Eh gradient norm : 0.0064955 Eh/α predicted -0.4201266E-03 ( -21.43%) displ. norm : 0.2721268 α lambda -0.4779981E-03 maximum displ.: 0.1040850 α in ANC's #5, #18, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -156.1331901 -0.156133E+03 0.856E-02 0.43 0.0 T 2 -156.1272838 0.590635E-02 0.246E-01 0.37 1.0 T 3 -156.1336014 -0.631757E-02 0.552E-02 0.42 1.0 T 4 -156.1333353 0.266045E-03 0.540E-02 0.43 1.0 T 5 -156.1336379 -0.302614E-03 0.106E-02 0.42 1.0 T 6 -156.1336411 -0.320413E-05 0.587E-03 0.42 1.8 T 7 -156.1336410 0.107862E-06 0.347E-03 0.42 3.1 T 8 -156.1336417 -0.727766E-06 0.142E-03 0.42 7.5 T 9 -156.1336418 -0.498520E-07 0.658E-04 0.42 16.1 T 10 -156.1336418 -0.482237E-08 0.334E-04 0.42 31.8 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.039 sec * total energy : -154.2921153 Eh change -0.3747694E-03 Eh gradient norm : 0.0082359 Eh/α predicted -0.2567007E-03 ( -31.50%) displ. norm : 0.4541927 α lambda -0.6383212E-03 maximum displ.: 0.1861996 α in ANC's #5, #7, #18, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -156.1301963 -0.156130E+03 0.133E-01 0.46 0.0 T 2 -156.1186362 0.115602E-01 0.354E-01 0.37 1.0 T 3 -156.1309393 -0.123031E-01 0.100E-01 0.44 1.0 T 4 -156.1307619 0.177397E-03 0.719E-02 0.45 1.0 T 5 -156.1311232 -0.361308E-03 0.170E-02 0.43 1.0 T 6 -156.1311336 -0.103267E-04 0.940E-03 0.43 1.1 T 7 -156.1311328 0.736991E-06 0.497E-03 0.43 2.1 T 8 -156.1311351 -0.223578E-05 0.193E-03 0.43 5.5 T 9 -156.1311351 -0.452518E-07 0.111E-03 0.43 9.6 T 10 -156.1311352 -0.509010E-07 0.512E-04 0.43 20.7 T 11 -156.1311352 -0.914881E-08 0.251E-04 0.43 42.3 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.039 sec * total energy : -154.2925997 Eh change -0.4843469E-03 Eh gradient norm : 0.0081983 Eh/α predicted -0.3850021E-03 ( -20.51%) displ. norm : 0.4539210 α lambda -0.5185468E-03 maximum displ.: 0.1968985 α in ANC's #5, #7, #8, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -156.1276471 -0.156128E+03 0.126E-01 0.47 0.0 T 2 -156.1200385 0.760863E-02 0.287E-01 0.39 1.0 T 3 -156.1280521 -0.801361E-02 0.105E-01 0.46 1.0 T 4 -156.1280389 0.132071E-04 0.678E-02 0.46 1.0 T 5 -156.1283275 -0.288600E-03 0.152E-02 0.44 1.0 T 6 -156.1283373 -0.974945E-05 0.810E-03 0.44 1.3 T 7 -156.1283376 -0.305258E-06 0.394E-03 0.44 2.7 T 8 -156.1283386 -0.102382E-05 0.177E-03 0.44 6.0 T 9 -156.1283386 -0.579369E-07 0.716E-04 0.44 14.8 T 10 -156.1283387 -0.175194E-07 0.431E-04 0.44 24.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.2929900 Eh change -0.3902989E-03 Eh gradient norm : 0.0079216 Eh/α predicted -0.3127065E-03 ( -19.88%) displ. norm : 0.4184629 α lambda -0.4784351E-03 maximum displ.: 0.1852614 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -156.1275848 -0.156128E+03 0.104E-01 0.46 0.0 T 2 -156.1252467 0.233814E-02 0.182E-01 0.41 1.0 T 3 -156.1274842 -0.223749E-02 0.927E-02 0.46 1.0 T 4 -156.1278255 -0.341328E-03 0.471E-02 0.45 1.0 T 5 -156.1278383 -0.128565E-04 0.105E-02 0.44 1.0 T 6 -156.1278473 -0.893815E-05 0.406E-03 0.45 2.6 T 7 -156.1278473 -0.664529E-07 0.284E-03 0.45 3.7 T 8 -156.1278480 -0.672685E-06 0.103E-03 0.45 10.3 T 9 -156.1278480 -0.246483E-07 0.486E-04 0.45 21.8 T 10 -156.1278480 -0.588457E-08 0.311E-04 0.45 34.1 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.039 sec * total energy : -154.2933746 Eh change -0.3845755E-03 Eh gradient norm : 0.0084731 Eh/α predicted -0.2811080E-03 ( -26.90%) displ. norm : 0.4772991 α lambda -0.5856947E-03 maximum displ.: 0.2096338 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -156.1293671 -0.156129E+03 0.102E-01 0.46 0.0 T 2 -156.1285779 0.789223E-03 0.123E-01 0.42 1.0 T 3 -156.1290219 -0.444084E-03 0.896E-02 0.46 1.0 T 4 -156.1294620 -0.440067E-03 0.630E-02 0.44 1.0 T 5 -156.1294834 -0.213514E-04 0.101E-02 0.44 1.1 T 6 -156.1294896 -0.622324E-05 0.495E-03 0.45 2.1 T 7 -156.1294902 -0.579472E-06 0.296E-03 0.44 3.6 T 8 -156.1294907 -0.533339E-06 0.900E-04 0.44 11.8 T 9 -156.1294907 -0.651090E-08 0.459E-04 0.44 23.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.2938350 Eh change -0.4604458E-03 Eh gradient norm : 0.0092537 Eh/α predicted -0.3595666E-03 ( -21.91%) displ. norm : 0.5429383 α lambda -0.5632245E-03 maximum displ.: 0.2422741 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -156.1304459 -0.156130E+03 0.107E-01 0.46 0.0 T 2 -156.1302508 0.195130E-03 0.111E-01 0.43 1.0 T 3 -156.1303102 -0.593983E-04 0.708E-02 0.46 1.0 T 4 -156.1301051 0.205068E-03 0.988E-02 0.43 1.0 T 5 -156.1305070 -0.401905E-03 0.947E-03 0.44 1.1 T 6 -156.1305096 -0.263639E-05 0.578E-03 0.44 1.8 T 7 -156.1305099 -0.270745E-06 0.288E-03 0.44 3.7 T 8 -156.1305104 -0.515840E-06 0.951E-04 0.44 11.1 T 9 -156.1305104 -0.747193E-08 0.682E-04 0.44 15.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.2942991 Eh change -0.4640755E-03 Eh gradient norm : 0.0102848 Eh/α predicted -0.3646333E-03 ( -21.43%) displ. norm : 0.5740469 α lambda -0.6094667E-03 maximum displ.: 0.2574555 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -156.1329748 -0.156133E+03 0.104E-01 0.45 0.0 T 2 -156.1329863 -0.114411E-04 0.746E-02 0.44 1.0 T 3 -156.1329511 0.351989E-04 0.682E-02 0.45 1.0 T 4 -156.1328680 0.831085E-04 0.404E-02 0.43 1.0 T 5 -156.1329996 -0.131662E-03 0.200E-02 0.44 1.0 T 6 -156.1330190 -0.193695E-04 0.613E-03 0.44 1.7 T 7 -156.1330194 -0.375099E-06 0.328E-03 0.44 3.2 T 8 -156.1330201 -0.729953E-06 0.933E-04 0.44 11.4 T 9 -156.1330201 -0.649374E-08 0.508E-04 0.44 20.8 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.2947965 Eh change -0.4974210E-03 Eh gradient norm : 0.0092163 Eh/α predicted -0.4051524E-03 ( -18.55%) displ. norm : 0.6392535 α lambda -0.5900342E-03 maximum displ.: 0.2951465 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -156.1320714 -0.156132E+03 0.113E-01 0.45 0.0 T 2 -156.1320053 0.660415E-04 0.765E-02 0.43 1.0 T 3 -156.1313598 0.645531E-03 0.107E-01 0.47 1.0 T 4 -156.1319256 -0.565774E-03 0.746E-02 0.43 1.0 T 5 -156.1321069 -0.181279E-03 0.118E-02 0.44 1.0 T 6 -156.1321081 -0.124912E-05 0.551E-03 0.44 1.9 T 7 -156.1321095 -0.141901E-05 0.297E-03 0.44 3.6 T 8 -156.1321102 -0.668009E-06 0.996E-04 0.44 10.6 T 9 -156.1321102 0.430964E-08 0.744E-04 0.44 14.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.2952849 Eh change -0.4884088E-03 Eh gradient norm : 0.0092682 Eh/α predicted -0.4155769E-03 ( -14.91%) displ. norm : 0.5616872 α lambda -0.6716567E-03 maximum displ.: 0.2776936 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -156.1401352 -0.156140E+03 0.109E-01 0.44 0.0 T 2 -156.1398731 0.262092E-03 0.106E-01 0.45 1.0 T 3 -156.1399154 -0.423082E-04 0.927E-02 0.42 1.0 T 4 -156.1400049 -0.895107E-04 0.912E-02 0.45 1.0 T 5 -156.1402194 -0.214426E-03 0.136E-02 0.44 1.0 T 6 -156.1402286 -0.923291E-05 0.643E-03 0.44 1.6 T 7 -156.1402309 -0.230216E-05 0.187E-03 0.44 5.7 T 8 -156.1402309 -0.116936E-07 0.128E-03 0.44 8.3 T 9 -156.1402309 -0.263341E-07 0.596E-04 0.44 17.8 T 10 -156.1402310 -0.119408E-07 0.363E-04 0.44 29.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.039 sec * total energy : -154.2956915 Eh change -0.4065643E-03 Eh gradient norm : 0.0098131 Eh/α predicted -0.4417802E-03 ( 8.66%) displ. norm : 0.6994067 α lambda -0.6174728E-03 maximum displ.: 0.3416125 α in ANC's #5, #4, #8, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -156.1297194 -0.156130E+03 0.130E-01 0.45 0.0 T 2 -156.1288508 0.868615E-03 0.120E-01 0.42 1.0 T 3 -156.1284142 0.436611E-03 0.146E-01 0.48 1.0 T 4 -156.1296695 -0.125534E-02 0.798E-02 0.45 1.0 T 5 -156.1298416 -0.172089E-03 0.136E-02 0.44 1.0 T 6 -156.1298452 -0.353769E-05 0.545E-03 0.44 1.9 T 7 -156.1298466 -0.141284E-05 0.259E-03 0.44 4.1 T 8 -156.1298468 -0.197908E-06 0.149E-03 0.44 7.1 T 9 -156.1298468 0.526467E-08 0.903E-04 0.44 11.7 T 10 -156.1298468 -0.285716E-07 0.338E-04 0.44 31.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.2960698 Eh change -0.3783258E-03 Eh gradient norm : 0.0095312 Eh/α predicted -0.4597674E-03 ( 21.53%) displ. norm : 0.3406371 α lambda -0.3489084E-03 maximum displ.: 0.1677698 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -156.1310513 -0.156131E+03 0.593E-02 0.44 0.0 T 2 -156.1309435 0.107821E-03 0.498E-02 0.43 1.0 T 3 -156.1307719 0.171562E-03 0.614E-02 0.46 1.0 T 4 -156.1310530 -0.281103E-03 0.424E-02 0.44 1.0 T 5 -156.1310708 -0.177989E-04 0.934E-03 0.44 1.1 T 6 -156.1310742 -0.336579E-05 0.283E-03 0.44 3.8 T 7 -156.1310744 -0.197999E-06 0.119E-03 0.44 8.9 T 8 -156.1310744 -0.346045E-07 0.616E-04 0.44 17.2 T 9 -156.1310744 0.102429E-08 0.307E-04 0.44 34.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.2963642 Eh change -0.2943930E-03 Eh gradient norm : 0.0078074 Eh/α predicted -0.1947023E-03 ( -33.86%) displ. norm : 0.5056753 α lambda -0.5871094E-03 maximum displ.: 0.2472015 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -156.1372216 -0.156137E+03 0.939E-02 0.44 0.0 T 2 -156.1371021 0.119510E-03 0.720E-02 0.43 1.0 T 3 -156.1367510 0.351134E-03 0.775E-02 0.46 1.0 T 4 -156.1369677 -0.216723E-03 0.827E-02 0.43 1.0 T 5 -156.1372556 -0.287868E-03 0.164E-02 0.44 1.0 T 6 -156.1372648 -0.924801E-05 0.540E-03 0.44 2.0 T 7 -156.1372655 -0.714021E-06 0.163E-03 0.44 6.5 T 8 -156.1372655 -0.189403E-07 0.140E-03 0.44 7.6 T 9 -156.1372655 -0.587701E-08 0.518E-04 0.44 20.4 T 10 -156.1372655 -0.196795E-08 0.329E-04 0.44 32.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.2967491 Eh change -0.3849130E-03 Eh gradient norm : 0.0072056 Eh/α predicted -0.3686212E-03 ( -4.23%) displ. norm : 0.6764443 α lambda -0.4323187E-03 maximum displ.: 0.3317482 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -156.1337231 -0.156134E+03 0.116E-01 0.44 0.0 T 2 -156.1336225 0.100601E-03 0.833E-02 0.43 1.0 T 3 -156.1331104 0.512074E-03 0.947E-02 0.46 1.0 T 4 -156.1332493 -0.138837E-03 0.972E-02 0.42 1.0 T 5 -156.1337502 -0.500967E-03 0.138E-02 0.44 1.0 T 6 -156.1337523 -0.205274E-05 0.470E-03 0.44 2.3 T 7 -156.1337535 -0.121596E-05 0.171E-03 0.44 6.2 T 8 -156.1337535 -0.445273E-07 0.106E-03 0.44 10.0 T 9 -156.1337536 -0.123887E-08 0.544E-04 0.44 19.5 T 10 -156.1337536 -0.371992E-08 0.259E-04 0.44 40.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.039 sec * total energy : -154.2970354 Eh change -0.2862819E-03 Eh gradient norm : 0.0103275 Eh/α predicted -0.3150760E-03 ( 10.06%) displ. norm : 0.5278021 α lambda -0.3659905E-03 maximum displ.: 0.2665896 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -156.1335483 -0.156134E+03 0.905E-02 0.44 0.0 T 2 -156.1334631 0.852398E-04 0.687E-02 0.43 1.0 T 3 -156.1331554 0.307722E-03 0.794E-02 0.46 1.0 T 4 -156.1333876 -0.232280E-03 0.726E-02 0.43 1.0 T 5 -156.1335711 -0.183458E-03 0.821E-03 0.44 1.3 T 6 -156.1335698 0.130984E-05 0.536E-03 0.44 2.0 T 7 -156.1335730 -0.318111E-05 0.152E-03 0.44 7.0 T 8 -156.1335730 -0.472564E-07 0.853E-04 0.44 12.4 T 9 -156.1335730 -0.333205E-07 0.468E-04 0.44 22.7 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.2973016 Eh change -0.2662122E-03 Eh gradient norm : 0.0077734 Eh/α predicted -0.2339747E-03 ( -12.11%) displ. norm : 0.5230697 α lambda -0.4343674E-03 maximum displ.: 0.2623285 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -156.1377304 -0.156138E+03 0.913E-02 0.44 0.0 T 2 -156.1376253 0.105082E-03 0.785E-02 0.45 1.0 T 3 -156.1374887 0.136565E-03 0.783E-02 0.43 1.0 T 4 -156.1375714 -0.827348E-04 0.771E-02 0.46 1.0 T 5 -156.1377516 -0.180210E-03 0.109E-02 0.45 1.0 T 6 -156.1377596 -0.795426E-05 0.303E-03 0.44 3.5 T 7 -156.1377596 -0.118636E-07 0.141E-03 0.44 7.5 T 8 -156.1377595 0.827536E-07 0.124E-03 0.44 8.6 T 9 -156.1377597 -0.138093E-06 0.551E-04 0.44 19.2 T 10 -156.1377597 -0.165583E-07 0.212E-04 0.44 50.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.039 sec * total energy : -154.2975501 Eh change -0.2484725E-03 Eh gradient norm : 0.0104739 Eh/α predicted -0.2766059E-03 ( 11.32%) displ. norm : 0.5485016 α lambda -0.4156563E-03 maximum displ.: 0.2737882 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -156.1382629 -0.156138E+03 0.992E-02 0.44 0.0 T 2 -156.1381060 0.156819E-03 0.923E-02 0.45 1.0 T 3 -156.1380427 0.633592E-04 0.786E-02 0.43 1.0 T 4 -156.1380257 0.170316E-04 0.917E-02 0.46 1.0 T 5 -156.1382962 -0.270513E-03 0.125E-02 0.44 1.0 T 6 -156.1383098 -0.136530E-04 0.332E-03 0.44 3.2 T 7 -156.1383100 -0.218836E-06 0.218E-03 0.44 4.9 T 8 -156.1383103 -0.254264E-06 0.102E-03 0.44 10.4 T 9 -156.1383104 -0.666642E-07 0.509E-04 0.44 20.8 T 10 -156.1383104 -0.489851E-08 0.257E-04 0.44 41.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.039 sec * total energy : -154.2977850 Eh change -0.2349105E-03 Eh gradient norm : 0.0091420 Eh/α predicted -0.2703561E-03 ( 15.09%) displ. norm : 0.5377470 α lambda -0.2478021E-03 maximum displ.: 0.2690763 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -156.1328177 -0.156133E+03 0.882E-02 0.45 0.0 T 2 -156.1328072 0.105060E-04 0.615E-02 0.44 1.0 T 3 -156.1327047 0.102577E-03 0.713E-02 0.46 1.0 T 4 -156.1327151 -0.104125E-04 0.486E-02 0.44 1.0 T 5 -156.1328247 -0.109661E-03 0.826E-03 0.45 1.3 T 6 -156.1328270 -0.225438E-05 0.249E-03 0.45 4.3 T 7 -156.1328272 -0.225266E-06 0.146E-03 0.45 7.3 T 8 -156.1328274 -0.136075E-06 0.628E-04 0.45 16.9 T 9 -156.1328274 -0.239751E-08 0.460E-04 0.45 23.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.2979190 Eh change -0.1340528E-03 Eh gradient norm : 0.0093491 Eh/α predicted -0.1597328E-03 ( 19.16%) displ. norm : 0.3836630 α lambda -0.4671057E-03 maximum displ.: 0.1603186 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -156.1455327 -0.156146E+03 0.692E-02 0.46 0.0 T 2 -156.1455012 0.314675E-04 0.601E-02 0.46 1.0 T 3 -156.1455079 -0.661593E-05 0.496E-02 0.46 1.0 T 4 -156.1454637 0.441495E-04 0.417E-02 0.47 1.0 T 5 -156.1455578 -0.940561E-04 0.121E-02 0.46 1.0 T 6 -156.1455614 -0.369033E-05 0.445E-03 0.46 2.4 T 7 -156.1455620 -0.595774E-06 0.182E-03 0.46 5.8 T 8 -156.1455621 -0.263150E-07 0.148E-03 0.46 7.1 T 9 -156.1455622 -0.123010E-06 0.427E-04 0.46 24.8 T 10 -156.1455622 -0.371173E-08 0.289E-04 0.46 36.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.039 sec * total energy : -154.2978205 Eh change 0.9848544E-04 Eh gradient norm : 0.0193223 Eh/α predicted -0.2679307E-03 (-372.05%) displ. norm : 0.2067422 α lambda -0.7313743E-03 maximum displ.: 0.1012266 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -156.1383503 -0.156138E+03 0.510E-02 0.47 0.0 T 2 -156.1382298 0.120544E-03 0.470E-02 0.45 1.0 T 3 -156.1381613 0.684578E-04 0.590E-02 0.47 1.0 T 4 -156.1383147 -0.153400E-03 0.263E-02 0.47 1.0 T 5 -156.1383746 -0.598701E-04 0.710E-03 0.46 1.5 T 6 -156.1383751 -0.486396E-06 0.256E-03 0.46 4.1 T 7 -156.1383751 -0.875305E-07 0.127E-03 0.46 8.4 T 8 -156.1383752 -0.433336E-07 0.620E-04 0.46 17.1 T 9 -156.1383752 -0.859535E-08 0.311E-04 0.46 34.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.039 sec * total energy : -154.2981493 Eh change -0.3287758E-03 Eh gradient norm : 0.0108570 Eh/α predicted -0.3813209E-03 ( 15.98%) displ. norm : 0.2178692 α lambda -0.3311502E-03 maximum displ.: 0.1022807 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -156.1366671 -0.156137E+03 0.487E-02 0.46 0.0 T 2 -156.1366190 0.480572E-04 0.446E-02 0.45 1.0 T 3 -156.1365869 0.321506E-04 0.481E-02 0.46 1.0 T 4 -156.1366867 -0.998484E-04 0.249E-02 0.45 1.0 T 5 -156.1366912 -0.451671E-05 0.683E-03 0.45 1.6 T 6 -156.1366919 -0.672912E-06 0.303E-03 0.45 3.5 T 7 -156.1366920 -0.623201E-07 0.129E-03 0.45 8.2 T 8 -156.1366921 -0.883204E-07 0.467E-04 0.45 22.7 T 9 -156.1366921 0.423105E-08 0.417E-04 0.45 25.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.039 sec * total energy : -154.2981777 Eh change -0.2835785E-04 Eh gradient norm : 0.0117931 Eh/α predicted -0.1734367E-03 ( 511.60%) displ. norm : 0.2982667 α lambda -0.2739058E-03 maximum displ.: 0.1417868 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -156.1355761 -0.156136E+03 0.492E-02 0.46 0.0 T 2 -156.1355444 0.316920E-04 0.411E-02 0.45 1.0 T 3 -156.1354854 0.589912E-04 0.487E-02 0.47 1.0 T 4 -156.1355759 -0.904802E-04 0.288E-02 0.46 1.0 T 5 -156.1355833 -0.739879E-05 0.554E-03 0.46 1.9 T 6 -156.1355847 -0.136680E-05 0.125E-03 0.46 8.5 T 7 -156.1355847 -0.117581E-07 0.691E-04 0.46 15.3 T 8 -156.1355847 -0.389048E-08 0.348E-04 0.46 30.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.2983386 Eh change -0.1609542E-03 Eh gradient norm : 0.0053434 Eh/α predicted -0.1491412E-03 ( -7.34%) displ. norm : 0.2130407 α lambda -0.1397544E-03 maximum displ.: 0.1015329 α in ANC's #2, #4, #5, ... * RMSD in coord.: 0.9901772 α energy gain -0.9104998E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9970539745777957E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010099 0.010269 0.010369 0.010526 0.010596 0.010874 0.010984 0.011216 0.011651 0.011723 0.011868 Highest eigenvalues 2.082324 2.128937 2.161345 2.170737 2.181728 2.190826 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -156.1393502 -0.156139E+03 0.343E-02 0.46 0.0 T 2 -156.1392934 0.567677E-04 0.434E-02 0.45 1.0 T 3 -156.1393440 -0.505922E-04 0.252E-02 0.46 1.0 T 4 -156.1393587 -0.146422E-04 0.199E-02 0.46 1.0 T 5 -156.1393597 -0.988772E-06 0.522E-03 0.46 2.0 T 6 -156.1393610 -0.136797E-05 0.178E-03 0.46 5.9 T 7 -156.1393611 -0.517109E-07 0.552E-04 0.46 19.2 T 8 -156.1393611 0.129862E-07 0.431E-04 0.46 24.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.039 sec * total energy : -154.2984107 Eh change -0.7205760E-04 Eh gradient norm : 0.0060785 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0459701 α lambda -0.5693476E-04 maximum displ.: 0.0170830 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -156.1394359 -0.156139E+03 0.136E-02 0.46 0.0 T 2 -156.1394220 0.138969E-04 0.185E-02 0.45 1.0 T 3 -156.1394362 -0.141644E-04 0.101E-02 0.46 1.0 T 4 -156.1394385 -0.233517E-05 0.583E-03 0.46 1.8 T 5 -156.1394392 -0.660096E-06 0.155E-03 0.46 6.9 T 6 -156.1394392 -0.667610E-07 0.113E-03 0.46 9.4 T 7 -156.1394392 -0.149962E-07 0.476E-04 0.46 22.3 T 8 -156.1394393 -0.140506E-07 0.246E-04 0.46 43.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.2984653 Eh change -0.5462116E-04 Eh gradient norm : 0.0023434 Eh/α predicted -0.3566141E-04 ( -34.71%) displ. norm : 0.1107288 α lambda -0.8361912E-04 maximum displ.: 0.0437806 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -156.1394627 -0.156139E+03 0.273E-02 0.46 0.0 T 2 -156.1394090 0.537040E-04 0.394E-02 0.45 1.0 T 3 -156.1394652 -0.561898E-04 0.184E-02 0.46 1.0 T 4 -156.1394709 -0.564054E-05 0.121E-02 0.45 1.0 T 5 -156.1394740 -0.310568E-05 0.335E-03 0.45 3.2 T 6 -156.1394741 -0.167141E-06 0.206E-03 0.45 5.2 T 7 -156.1394742 -0.320530E-07 0.693E-04 0.45 15.3 T 8 -156.1394742 -0.135565E-07 0.439E-04 0.45 24.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.2985213 Eh change -0.5603077E-04 Eh gradient norm : 0.0030833 Eh/α predicted -0.4232240E-04 ( -24.47%) displ. norm : 0.1183118 α lambda -0.4910283E-04 maximum displ.: 0.0494898 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -156.1394096 -0.156139E+03 0.256E-02 0.45 0.0 T 2 -156.1393999 0.964622E-05 0.275E-02 0.45 1.0 T 3 -156.1394060 -0.606973E-05 0.192E-02 0.45 1.0 T 4 -156.1394082 -0.226291E-05 0.126E-02 0.45 1.0 T 5 -156.1394124 -0.413533E-05 0.347E-03 0.45 3.1 T 6 -156.1394130 -0.617338E-06 0.208E-03 0.45 5.1 T 7 -156.1394133 -0.339035E-06 0.544E-04 0.45 19.5 T 8 -156.1394133 -0.764101E-08 0.336E-04 0.45 31.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.2985599 Eh change -0.3853529E-04 Eh gradient norm : 0.0041664 Eh/α predicted -0.2489523E-04 ( -35.40%) displ. norm : 0.2043683 α lambda -0.7483639E-04 maximum displ.: 0.0882614 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -156.1390330 -0.156139E+03 0.427E-02 0.45 0.0 T 2 -156.1390196 0.134658E-04 0.432E-02 0.44 1.0 T 3 -156.1390262 -0.661891E-05 0.314E-02 0.45 1.0 T 4 -156.1390226 0.361403E-05 0.194E-02 0.44 1.0 T 5 -156.1390372 -0.146073E-04 0.535E-03 0.45 2.0 T 6 -156.1390390 -0.180475E-05 0.258E-03 0.44 4.1 T 7 -156.1390395 -0.518744E-06 0.852E-04 0.44 12.4 T 8 -156.1390395 -0.122675E-07 0.667E-04 0.44 15.9 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.2986157 Eh change -0.5584930E-04 Eh gradient norm : 0.0039167 Eh/α predicted -0.3898131E-04 ( -30.20%) displ. norm : 0.2124562 α lambda -0.7016228E-04 maximum displ.: 0.0979168 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -156.1388018 -0.156139E+03 0.427E-02 0.44 0.0 T 2 -156.1387970 0.481023E-05 0.339E-02 0.44 1.0 T 3 -156.1387896 0.736100E-05 0.301E-02 0.44 1.0 T 4 -156.1387817 0.794000E-05 0.175E-02 0.45 1.0 T 5 -156.1388033 -0.216470E-04 0.686E-03 0.44 1.5 T 6 -156.1388056 -0.222996E-05 0.153E-03 0.44 6.9 T 7 -156.1388056 -0.149923E-07 0.857E-04 0.44 12.4 T 8 -156.1388056 -0.870361E-08 0.503E-04 0.44 21.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.039 sec * total energy : -154.2986685 Eh change -0.5278452E-04 Eh gradient norm : 0.0031354 Eh/α predicted -0.3666893E-04 ( -30.53%) displ. norm : 0.2160504 α lambda -0.7318382E-04 maximum displ.: 0.1075385 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -156.1389218 -0.156139E+03 0.427E-02 0.44 0.0 T 2 -156.1389199 0.191982E-05 0.329E-02 0.44 1.0 T 3 -156.1389161 0.375839E-05 0.310E-02 0.44 1.0 T 4 -156.1389166 -0.475086E-06 0.916E-03 0.45 1.2 T 5 -156.1389216 -0.504676E-05 0.605E-03 0.44 1.8 T 6 -156.1389241 -0.249725E-05 0.141E-03 0.44 7.5 T 7 -156.1389241 -0.595250E-08 0.734E-04 0.44 14.4 T 8 -156.1389242 -0.405907E-08 0.438E-04 0.44 24.2 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.039 sec * total energy : -154.2987245 Eh change -0.5600682E-04 Eh gradient norm : 0.0034386 Eh/α predicted -0.3832762E-04 ( -31.57%) displ. norm : 0.2423664 α lambda -0.7715088E-04 maximum displ.: 0.1274808 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -156.1390925 -0.156139E+03 0.467E-02 0.44 0.0 T 2 -156.1390656 0.268756E-04 0.335E-02 0.45 1.0 T 3 -156.1389190 0.146622E-03 0.470E-02 0.43 1.0 T 4 -156.1390684 -0.149332E-03 0.365E-02 0.45 1.0 T 5 -156.1390947 -0.263023E-04 0.657E-03 0.45 1.6 T 6 -156.1390986 -0.394019E-05 0.181E-03 0.44 5.9 T 7 -156.1390986 -0.319515E-07 0.749E-04 0.44 14.1 T 8 -156.1390986 -0.572823E-08 0.496E-04 0.44 21.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.2987831 Eh change -0.5859021E-04 Eh gradient norm : 0.0042766 Eh/α predicted -0.4084234E-04 ( -30.29%) displ. norm : 0.2530435 α lambda -0.7352266E-04 maximum displ.: 0.1405541 α in ANC's #1, #5, #11, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -156.1390539 -0.156139E+03 0.480E-02 0.45 0.0 T 2 -156.1390541 -0.150869E-06 0.321E-02 0.45 1.0 T 3 -156.1390485 0.559792E-05 0.356E-02 0.45 1.0 T 4 -156.1390520 -0.354510E-05 0.697E-03 0.45 1.5 T 5 -156.1390541 -0.203253E-05 0.528E-03 0.45 2.0 T 6 -156.1390558 -0.172970E-05 0.203E-03 0.45 5.2 T 7 -156.1390559 -0.804456E-07 0.839E-04 0.45 12.6 T 8 -156.1390559 -0.697472E-08 0.498E-04 0.45 21.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.2988383 Eh change -0.5517778E-04 Eh gradient norm : 0.0038708 Eh/α predicted -0.3912459E-04 ( -29.09%) displ. norm : 0.2353562 α lambda -0.6366963E-04 maximum displ.: 0.1396465 α in ANC's #1, #5, #11, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -156.1393086 -0.156139E+03 0.452E-02 0.45 0.0 T 2 -156.1393065 0.213834E-05 0.283E-02 0.45 1.0 T 3 -156.1392484 0.580801E-04 0.395E-02 0.44 1.0 T 4 -156.1392964 -0.479704E-04 0.179E-02 0.45 1.0 T 5 -156.1393122 -0.158046E-04 0.511E-03 0.45 2.1 T 6 -156.1393124 -0.185410E-06 0.190E-03 0.45 5.6 T 7 -156.1393124 -0.220290E-07 0.801E-04 0.45 13.2 T 8 -156.1393124 -0.802487E-09 0.617E-04 0.45 17.2 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.039 sec * total energy : -154.2988852 Eh change -0.4687759E-04 Eh gradient norm : 0.0025572 Eh/α predicted -0.3359869E-04 ( -28.33%) displ. norm : 0.2562556 α lambda -0.5093286E-04 maximum displ.: 0.1519077 α in ANC's #1, #5, #11, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -156.1381946 -0.156138E+03 0.495E-02 0.45 0.0 T 2 -156.1381895 0.514809E-05 0.332E-02 0.45 1.0 T 3 -156.1381120 0.774124E-04 0.504E-02 0.46 1.0 T 4 -156.1381882 -0.761821E-04 0.210E-02 0.45 1.0 T 5 -156.1381977 -0.943445E-05 0.253E-03 0.45 4.2 T 6 -156.1381978 -0.185274E-06 0.159E-03 0.45 6.7 T 7 -156.1381979 -0.238966E-07 0.727E-04 0.45 14.6 T 8 -156.1381979 -0.462774E-08 0.396E-04 0.45 26.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.2989205 Eh change -0.3534997E-04 Eh gradient norm : 0.0028404 Eh/α predicted -0.2713963E-04 ( -23.23%) displ. norm : 0.2080069 α lambda -0.7216269E-04 maximum displ.: 0.1408040 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -156.1403771 -0.156140E+03 0.414E-02 0.45 0.0 T 2 -156.1403527 0.244065E-04 0.301E-02 0.44 1.0 T 3 -156.1401884 0.164267E-03 0.494E-02 0.46 1.0 T 4 -156.1403841 -0.195708E-03 0.192E-02 0.45 1.0 T 5 -156.1403856 -0.150790E-05 0.468E-03 0.45 2.3 T 6 -156.1403871 -0.149517E-05 0.235E-03 0.45 4.5 T 7 -156.1403874 -0.255068E-06 0.871E-04 0.45 12.2 T 8 -156.1403874 -0.470791E-08 0.481E-04 0.45 22.0 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.2989443 Eh change -0.2382139E-04 Eh gradient norm : 0.0044118 Eh/α predicted -0.3764362E-04 ( 58.02%) displ. norm : 0.1573505 α lambda -0.5032520E-04 maximum displ.: 0.0930361 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -156.1389263 -0.156139E+03 0.328E-02 0.45 0.0 T 2 -156.1389195 0.685276E-05 0.296E-02 0.45 1.0 T 3 -156.1389161 0.334262E-05 0.259E-02 0.45 1.0 T 4 -156.1389176 -0.148488E-05 0.182E-02 0.45 1.0 T 5 -156.1389285 -0.108921E-04 0.235E-03 0.45 4.5 T 6 -156.1389286 -0.109585E-06 0.131E-03 0.45 8.1 T 7 -156.1389287 -0.800073E-07 0.523E-04 0.45 20.3 T 8 -156.1389287 -0.694149E-08 0.386E-04 0.45 27.5 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.039 sec * total energy : -154.2989782 Eh change -0.3391155E-04 Eh gradient norm : 0.0026615 Eh/α predicted -0.2578588E-04 ( -23.96%) displ. norm : 0.1223329 α lambda -0.3129861E-04 maximum displ.: 0.0791092 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -156.1386034 -0.156139E+03 0.239E-02 0.45 0.0 T 2 -156.1385999 0.353321E-05 0.219E-02 0.44 1.0 T 3 -156.1385994 0.546550E-06 0.190E-02 0.45 1.0 T 4 -156.1386006 -0.127564E-05 0.114E-02 0.44 1.0 T 5 -156.1386042 -0.359399E-05 0.293E-03 0.45 3.6 T 6 -156.1386048 -0.567724E-06 0.110E-03 0.45 9.6 T 7 -156.1386049 -0.880891E-07 0.347E-04 0.45 30.6 T 8 -156.1386049 -0.116779E-08 0.311E-04 0.45 34.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.2990032 Eh change -0.2492638E-04 Eh gradient norm : 0.0024751 Eh/α predicted -0.1588527E-04 ( -36.27%) displ. norm : 0.1438649 α lambda -0.4263453E-04 maximum displ.: 0.0972611 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -156.1392270 -0.156139E+03 0.271E-02 0.45 0.0 T 2 -156.1392123 0.147312E-04 0.318E-02 0.44 1.0 T 3 -156.1392249 -0.126453E-04 0.184E-02 0.45 1.0 T 4 -156.1392236 0.128838E-05 0.131E-02 0.44 1.0 T 5 -156.1392300 -0.633279E-05 0.413E-03 0.44 2.6 T 6 -156.1392310 -0.107164E-05 0.115E-03 0.44 9.2 T 7 -156.1392311 -0.597200E-07 0.511E-04 0.44 20.7 T 8 -156.1392311 -0.886303E-09 0.453E-04 0.44 23.4 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.039 sec * total energy : -154.2990350 Eh change -0.3182743E-04 Eh gradient norm : 0.0019495 Eh/α predicted -0.2175881E-04 ( -31.64%) displ. norm : 0.2498336 α lambda -0.3147302E-04 maximum displ.: 0.1729461 α in ANC's #1, #5, #8, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -156.1395777 -0.156140E+03 0.431E-02 0.44 0.0 T 2 -156.1395594 0.182612E-04 0.411E-02 0.44 1.0 T 3 -156.1395598 -0.401828E-06 0.358E-02 0.44 1.0 T 4 -156.1395734 -0.135915E-04 0.178E-02 0.44 1.0 T 5 -156.1395801 -0.665100E-05 0.682E-03 0.44 1.6 T 6 -156.1395834 -0.338141E-05 0.157E-03 0.44 6.7 T 7 -156.1395835 -0.514601E-07 0.705E-04 0.44 15.0 T 8 -156.1395835 0.318491E-08 0.576E-04 0.44 18.4 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.039 sec * total energy : -154.2990691 Eh change -0.3407688E-04 Eh gradient norm : 0.0026507 Eh/α predicted -0.1617493E-04 ( -52.53%) displ. norm : 0.1337879 α lambda -0.2453895E-04 maximum displ.: 0.0942868 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -156.1398389 -0.156140E+03 0.212E-02 0.44 0.0 T 2 -156.1398356 0.329102E-05 0.186E-02 0.44 1.0 T 3 -156.1398323 0.331391E-05 0.194E-02 0.44 1.0 T 4 -156.1398387 -0.639181E-05 0.818E-03 0.44 1.3 T 5 -156.1398393 -0.631684E-06 0.296E-03 0.44 3.6 T 6 -156.1398400 -0.628092E-06 0.589E-04 0.44 18.0 T 7 -156.1398400 -0.824448E-08 0.300E-04 0.44 35.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.2990905 Eh change -0.2141594E-04 Eh gradient norm : 0.0017569 Eh/α predicted -0.1249060E-04 ( -41.68%) displ. norm : 0.2751003 α lambda -0.3387069E-04 maximum displ.: 0.1920488 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -156.1397933 -0.156140E+03 0.451E-02 0.44 0.0 T 2 -156.1397864 0.687369E-05 0.338E-02 0.44 1.0 T 3 -156.1397516 0.347862E-04 0.461E-02 0.44 1.0 T 4 -156.1397918 -0.401963E-04 0.177E-02 0.44 1.0 T 5 -156.1397947 -0.289623E-05 0.606E-03 0.44 1.8 T 6 -156.1397970 -0.222791E-05 0.134E-03 0.44 7.9 T 7 -156.1397970 -0.221502E-07 0.632E-04 0.44 16.8 T 8 -156.1397970 0.215644E-08 0.397E-04 0.44 26.7 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.2991258 Eh change -0.3528316E-04 Eh gradient norm : 0.0021364 Eh/α predicted -0.1750679E-04 ( -50.38%) displ. norm : 0.1440653 α lambda -0.2138558E-04 maximum displ.: 0.1034524 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -156.1396230 -0.156140E+03 0.224E-02 0.44 0.0 T 2 -156.1396174 0.557554E-05 0.207E-02 0.44 1.0 T 3 -156.1396157 0.166941E-05 0.195E-02 0.44 1.0 T 4 -156.1396230 -0.729303E-05 0.111E-02 0.44 1.0 T 5 -156.1396241 -0.112028E-05 0.306E-03 0.44 3.5 T 6 -156.1396247 -0.584853E-06 0.971E-04 0.44 10.9 T 7 -156.1396247 -0.240760E-07 0.364E-04 0.44 29.1 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.2991422 Eh change -0.1645305E-04 Eh gradient norm : 0.0012175 Eh/α predicted -0.1091867E-04 ( -33.64%) displ. norm : 0.1673948 α lambda -0.1488246E-04 maximum displ.: 0.1246325 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -156.1396895 -0.156140E+03 0.257E-02 0.44 0.0 T 2 -156.1396676 0.219033E-04 0.286E-02 0.43 1.0 T 3 -156.1396813 -0.136123E-04 0.207E-02 0.44 1.0 T 4 -156.1396925 -0.112367E-04 0.117E-02 0.44 1.0 T 5 -156.1396933 -0.767261E-06 0.206E-03 0.44 5.1 T 6 -156.1396934 -0.162354E-06 0.812E-04 0.44 13.1 T 7 -156.1396934 -0.104572E-07 0.308E-04 0.44 34.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.2991614 Eh change -0.1915481E-04 Eh gradient norm : 0.0013064 Eh/α predicted -0.7538036E-05 ( -60.65%) displ. norm : 0.1417519 α lambda -0.1423490E-04 maximum displ.: 0.1067033 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -156.1395164 -0.156140E+03 0.225E-02 0.44 0.0 T 2 -156.1394924 0.239581E-04 0.266E-02 0.43 1.0 T 3 -156.1395106 -0.182159E-04 0.176E-02 0.44 1.0 T 4 -156.1395197 -0.909649E-05 0.113E-02 0.44 1.0 T 5 -156.1395204 -0.652290E-06 0.187E-03 0.44 5.7 T 6 -156.1395204 -0.483004E-07 0.786E-04 0.44 13.5 T 7 -156.1395204 -0.281904E-08 0.265E-04 0.44 40.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.2991797 Eh change -0.1835651E-04 Eh gradient norm : 0.0007039 Eh/α predicted -0.7182612E-05 ( -60.87%) displ. norm : 0.1359435 α lambda -0.1433994E-04 maximum displ.: 0.1044443 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -156.1397497 -0.156140E+03 0.205E-02 0.44 0.0 T 2 -156.1397163 0.333820E-04 0.293E-02 0.43 1.0 T 3 -156.1397491 -0.328428E-04 0.141E-02 0.44 1.0 T 4 -156.1397545 -0.534177E-05 0.107E-02 0.43 1.0 T 5 -156.1397548 -0.385001E-06 0.266E-03 0.43 4.0 T 6 -156.1397550 -0.121557E-06 0.700E-04 0.43 15.1 T 7 -156.1397550 -0.525213E-08 0.243E-04 0.43 43.7 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.2991975 Eh change -0.1778302E-04 Eh gradient norm : 0.0008944 Eh/α predicted -0.7229918E-05 ( -59.34%) displ. norm : 0.1405277 α lambda -0.1366038E-04 maximum displ.: 0.1050798 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -156.1392956 -0.156139E+03 0.203E-02 0.43 0.0 T 2 -156.1392636 0.319494E-04 0.289E-02 0.43 1.0 T 3 -156.1392955 -0.318957E-04 0.136E-02 0.43 1.0 T 4 -156.1393001 -0.457889E-05 0.103E-02 0.43 1.0 T 5 -156.1393004 -0.314633E-06 0.204E-03 0.43 5.2 T 6 -156.1393005 -0.133795E-06 0.678E-04 0.43 15.6 T 7 -156.1393005 -0.176829E-08 0.333E-04 0.43 31.8 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.2992145 Eh change -0.1698942E-04 Eh gradient norm : 0.0009544 Eh/α predicted -0.6891136E-05 ( -59.44%) displ. norm : 0.1313637 α lambda -0.1226712E-04 maximum displ.: 0.0973390 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -156.1394298 -0.156139E+03 0.173E-02 0.43 0.0 T 2 -156.1394204 0.938698E-05 0.214E-02 0.43 1.0 T 3 -156.1394280 -0.762645E-05 0.114E-02 0.43 1.0 T 4 -156.1394294 -0.138998E-05 0.105E-02 0.43 1.0 T 5 -156.1394315 -0.213787E-05 0.112E-03 0.43 9.5 T 6 -156.1394315 -0.120783E-07 0.595E-04 0.43 17.8 T 7 -156.1394316 -0.700874E-08 0.375E-04 0.43 28.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.2992302 Eh change -0.1571069E-04 Eh gradient norm : 0.0010161 Eh/α predicted -0.6183031E-05 ( -60.64%) displ. norm : 0.1353074 α lambda -0.1214973E-04 maximum displ.: 0.0985635 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -156.1392688 -0.156139E+03 0.169E-02 0.43 0.0 T 2 -156.1392636 0.514745E-05 0.198E-02 0.43 1.0 T 3 -156.1392675 -0.393476E-05 0.105E-02 0.43 1.0 T 4 -156.1392669 0.682622E-06 0.111E-02 0.43 1.0 T 5 -156.1392700 -0.310430E-05 0.102E-03 0.43 10.4 T 6 -156.1392700 -0.141671E-07 0.653E-04 0.43 16.2 T 7 -156.1392700 -0.280194E-07 0.390E-04 0.43 27.2 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.2992457 Eh change -0.1543130E-04 Eh gradient norm : 0.0007911 Eh/α predicted -0.6125307E-05 ( -60.31%) displ. norm : 0.1284659 α lambda -0.1089213E-04 maximum displ.: 0.0932043 α in ANC's #1, #3, #12, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -156.1393590 -0.156139E+03 0.139E-02 0.43 0.0 T 2 -156.1393535 0.552961E-05 0.169E-02 0.43 1.0 T 3 -156.1393580 -0.454124E-05 0.934E-03 0.43 1.1 T 4 -156.1393587 -0.709920E-06 0.841E-03 0.43 1.3 T 5 -156.1393601 -0.144391E-05 0.111E-03 0.43 9.6 T 6 -156.1393602 -0.793352E-08 0.711E-04 0.43 14.9 T 7 -156.1393602 -0.195449E-07 0.312E-04 0.43 34.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.2992596 Eh change -0.1395342E-04 Eh gradient norm : 0.0007714 Eh/α predicted -0.5488525E-05 ( -60.67%) displ. norm : 0.1175631 α lambda -0.9386205E-05 maximum displ.: 0.0848418 α in ANC's #1, #3, #12, ... * RMSD in coord.: 0.4083540 α energy gain -0.9209760E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9964117972514664E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010107 0.010253 0.010376 0.010526 0.010575 0.010815 0.011025 0.011162 0.011643 0.011738 0.011874 Highest eigenvalues 2.081425 2.130917 2.161420 2.177992 2.180579 2.190906 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -156.1393965 -0.156139E+03 0.131E-02 0.43 0.0 T 2 -156.1393960 0.507632E-06 0.142E-02 0.43 1.0 T 3 -156.1393969 -0.865333E-06 0.650E-03 0.43 1.6 T 4 -156.1393967 0.180335E-06 0.708E-03 0.43 1.5 T 5 -156.1393969 -0.263156E-06 0.807E-04 0.43 13.1 T 6 -156.1393970 -0.822885E-08 0.670E-04 0.43 15.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.039 sec * total energy : -154.2992721 Eh change -0.1245649E-04 Eh gradient norm : 0.0006724 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0253709 α lambda -0.3504511E-05 maximum displ.: 0.0186820 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -156.1392813 -0.156139E+03 0.466E-03 0.43 0.0 T 2 -156.1392813 0.201762E-07 0.335E-03 0.43 3.2 T 3 -156.1392811 0.222743E-06 0.411E-03 0.43 2.6 T 4 -156.1392812 -0.152037E-06 0.180E-03 0.43 5.9 T 5 -156.1392813 -0.125416E-06 0.407E-04 0.43 26.0 T 6 -156.1392813 -0.694763E-08 0.205E-04 0.43 51.7 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.2992774 Eh change -0.5302095E-05 Eh gradient norm : 0.0003637 Eh/α predicted -0.1982235E-05 ( -62.61%) displ. norm : 0.0876848 α lambda -0.1153981E-04 maximum displ.: 0.0561501 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -156.1391690 -0.156139E+03 0.159E-02 0.43 0.0 T 2 -156.1391687 0.293433E-06 0.126E-02 0.43 1.0 T 3 -156.1391682 0.458193E-06 0.115E-02 0.43 1.0 T 4 -156.1391680 0.195944E-06 0.464E-03 0.43 2.3 T 5 -156.1391692 -0.119318E-05 0.168E-03 0.43 6.3 T 6 -156.1391693 -0.788424E-07 0.501E-04 0.43 21.2 T 7 -156.1391693 -0.211486E-09 0.242E-04 0.43 43.9 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.2992909 Eh change -0.1351233E-04 Eh gradient norm : 0.0012176 Eh/α predicted -0.5790746E-05 ( -57.14%) displ. norm : 0.1386524 α lambda -0.1421010E-04 maximum displ.: 0.0893062 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -156.1391442 -0.156139E+03 0.244E-02 0.43 0.0 T 2 -156.1391309 0.132452E-04 0.214E-02 0.43 1.0 T 3 -156.1391208 0.101764E-04 0.240E-02 0.43 1.0 T 4 -156.1391460 -0.252415E-04 0.111E-02 0.43 1.0 T 5 -156.1391468 -0.799021E-06 0.172E-03 0.43 6.2 T 6 -156.1391468 -0.188546E-07 0.111E-03 0.43 9.6 T 7 -156.1391468 -0.728804E-08 0.554E-04 0.43 19.1 T 8 -156.1391468 -0.155486E-07 0.161E-04 0.43 65.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.2993045 Eh change -0.1361153E-04 Eh gradient norm : 0.0013539 Eh/α predicted -0.7166217E-05 ( -47.35%) displ. norm : 0.0985299 α lambda -0.8482910E-05 maximum displ.: 0.0662522 α in ANC's #1, #4, #10, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -156.1392359 -0.156139E+03 0.165E-02 0.43 0.0 T 2 -156.1392343 0.156200E-05 0.156E-02 0.43 1.0 T 3 -156.1392352 -0.867795E-06 0.108E-02 0.43 1.0 T 4 -156.1392334 0.180932E-05 0.766E-03 0.43 1.4 T 5 -156.1392365 -0.312958E-05 0.137E-03 0.43 7.7 T 6 -156.1392366 -0.355365E-07 0.542E-04 0.43 19.6 T 7 -156.1392366 -0.122935E-08 0.283E-04 0.43 37.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.2993140 Eh change -0.9461185E-05 Eh gradient norm : 0.0010386 Eh/α predicted -0.4266609E-05 ( -54.90%) displ. norm : 0.0914213 α lambda -0.8511102E-05 maximum displ.: 0.0620652 α in ANC's #1, #10, #4, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -156.1394703 -0.156139E+03 0.144E-02 0.43 0.0 T 2 -156.1394700 0.283139E-06 0.113E-02 0.43 1.0 T 3 -156.1394701 -0.131982E-06 0.921E-03 0.43 1.2 T 4 -156.1394706 -0.442734E-06 0.388E-03 0.43 2.7 T 5 -156.1394706 -0.651833E-07 0.682E-04 0.43 15.5 T 6 -156.1394706 -0.320813E-08 0.423E-04 0.43 25.1 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.2993242 Eh change -0.1026100E-04 Eh gradient norm : 0.0006635 Eh/α predicted -0.4272019E-05 ( -58.37%) displ. norm : 0.1194683 α lambda -0.1154329E-04 maximum displ.: 0.0802551 α in ANC's #1, #10, #4, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -156.1397383 -0.156140E+03 0.196E-02 0.43 0.0 T 2 -156.1397343 0.400152E-05 0.150E-02 0.43 1.0 T 3 -156.1397198 0.144678E-04 0.211E-02 0.43 1.0 T 4 -156.1397379 -0.180741E-04 0.749E-03 0.43 1.4 T 5 -156.1397395 -0.162923E-05 0.181E-03 0.43 5.9 T 6 -156.1397395 -0.408612E-07 0.671E-04 0.43 15.8 T 7 -156.1397395 -0.299991E-09 0.382E-04 0.43 27.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.2993384 Eh change -0.1419690E-04 Eh gradient norm : 0.0010410 Eh/α predicted -0.5808824E-05 ( -59.08%) displ. norm : 0.1530645 α lambda -0.1245129E-04 maximum displ.: 0.1025453 α in ANC's #1, #10, #4, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -156.1396657 -0.156140E+03 0.259E-02 0.43 0.0 T 2 -156.1396618 0.394776E-05 0.204E-02 0.42 1.0 T 3 -156.1396540 0.776025E-05 0.208E-02 0.43 1.0 T 4 -156.1396568 -0.275244E-05 0.177E-02 0.42 1.0 T 5 -156.1396673 -0.104978E-04 0.153E-03 0.43 6.9 T 6 -156.1396674 -0.105922E-06 0.670E-04 0.43 15.8 T 7 -156.1396674 0.213845E-09 0.373E-04 0.43 28.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.2993532 Eh change -0.1482690E-04 Eh gradient norm : 0.0010734 Eh/α predicted -0.6291346E-05 ( -57.57%) displ. norm : 0.1569854 α lambda -0.1149002E-04 maximum displ.: 0.1055021 α in ANC's #1, #10, #4, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -156.1395262 -0.156140E+03 0.252E-02 0.43 0.0 T 2 -156.1395229 0.324704E-05 0.185E-02 0.42 1.0 T 3 -156.1395082 0.146995E-04 0.243E-02 0.43 1.0 T 4 -156.1395229 -0.146424E-04 0.115E-02 0.42 1.0 T 5 -156.1395277 -0.487872E-05 0.260E-03 0.43 4.1 T 6 -156.1395278 -0.895928E-07 0.101E-03 0.43 10.5 T 7 -156.1395279 -0.156898E-07 0.548E-04 0.43 19.3 T 8 -156.1395279 -0.107962E-07 0.270E-04 0.43 39.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.2993668 Eh change -0.1359422E-04 Eh gradient norm : 0.0008879 Eh/α predicted -0.5808837E-05 ( -57.27%) displ. norm : 0.1496281 α lambda -0.1093899E-04 maximum displ.: 0.1017189 α in ANC's #1, #4, #10, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -156.1395960 -0.156140E+03 0.248E-02 0.42 0.0 T 2 -156.1395952 0.787061E-06 0.202E-02 0.42 1.0 T 3 -156.1395961 -0.818157E-06 0.146E-02 0.42 1.0 T 4 -156.1395959 0.120410E-06 0.584E-03 0.42 1.8 T 5 -156.1395970 -0.106346E-05 0.167E-03 0.42 6.3 T 6 -156.1395971 -0.142361E-06 0.153E-03 0.42 6.9 T 7 -156.1395972 -0.881364E-07 0.348E-04 0.42 30.5 T 8 -156.1395972 -0.390827E-09 0.266E-04 0.42 39.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.2993812 Eh change -0.1438534E-04 Eh gradient norm : 0.0007371 Eh/α predicted -0.5525814E-05 ( -61.59%) displ. norm : 0.1748668 α lambda -0.1336770E-04 maximum displ.: 0.1192309 α in ANC's #1, #4, #10, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -156.1395430 -0.156140E+03 0.283E-02 0.42 0.0 T 2 -156.1395422 0.776666E-06 0.231E-02 0.42 1.0 T 3 -156.1395431 -0.900906E-06 0.167E-02 0.42 1.0 T 4 -156.1395436 -0.433402E-06 0.990E-03 0.42 1.1 T 5 -156.1395442 -0.605910E-06 0.115E-03 0.42 9.2 T 6 -156.1395442 -0.282044E-07 0.719E-04 0.42 14.7 T 7 -156.1395442 0.717716E-08 0.696E-04 0.42 15.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.2993987 Eh change -0.1745685E-04 Eh gradient norm : 0.0010570 Eh/α predicted -0.6776956E-05 ( -61.18%) displ. norm : 0.1877544 α lambda -0.1410719E-04 maximum displ.: 0.1296088 α in ANC's #1, #4, #14, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -156.1394505 -0.156139E+03 0.302E-02 0.42 0.0 T 2 -156.1394488 0.164181E-05 0.263E-02 0.42 1.0 T 3 -156.1394495 -0.642479E-06 0.180E-02 0.42 1.0 T 4 -156.1394436 0.592848E-05 0.191E-02 0.42 1.0 T 5 -156.1394516 -0.803828E-05 0.138E-03 0.42 7.7 T 6 -156.1394516 0.529300E-08 0.116E-03 0.42 9.2 T 7 -156.1394517 -0.131323E-06 0.542E-04 0.42 19.6 T 8 -156.1394517 -0.102584E-07 0.309E-04 0.42 34.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.039 sec * total energy : -154.2994166 Eh change -0.1792324E-04 Eh gradient norm : 0.0012803 Eh/α predicted -0.7168720E-05 ( -60.00%) displ. norm : 0.1791279 α lambda -0.1266628E-04 maximum displ.: 0.1258339 α in ANC's #1, #4, #12, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -156.1395658 -0.156140E+03 0.273E-02 0.42 0.0 T 2 -156.1395646 0.121457E-05 0.248E-02 0.42 1.0 T 3 -156.1395657 -0.114469E-05 0.158E-02 0.42 1.0 T 4 -156.1395633 0.245014E-05 0.158E-02 0.42 1.0 T 5 -156.1395666 -0.338402E-05 0.139E-03 0.42 7.6 T 6 -156.1395667 -0.573439E-07 0.114E-03 0.42 9.3 T 7 -156.1395668 -0.143521E-06 0.456E-04 0.42 23.2 T 8 -156.1395668 -0.300986E-08 0.278E-04 0.42 38.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.039 sec * total energy : -154.2994320 Eh change -0.1539953E-04 Eh gradient norm : 0.0008821 Eh/α predicted -0.6424395E-05 ( -58.28%) displ. norm : 0.1457948 α lambda -0.9339040E-05 maximum displ.: 0.1050186 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -156.1395480 -0.156140E+03 0.221E-02 0.42 0.0 T 2 -156.1395454 0.260503E-05 0.213E-02 0.42 1.0 T 3 -156.1395463 -0.927353E-06 0.141E-02 0.42 1.0 T 4 -156.1395436 0.266120E-05 0.146E-02 0.42 1.0 T 5 -156.1395487 -0.502346E-05 0.162E-03 0.42 6.6 T 6 -156.1395489 -0.232401E-06 0.704E-04 0.42 15.1 T 7 -156.1395489 -0.480833E-07 0.358E-04 0.42 29.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.2994436 Eh change -0.1161386E-04 Eh gradient norm : 0.0006015 Eh/α predicted -0.4716759E-05 ( -59.39%) displ. norm : 0.1048813 α lambda -0.6688717E-05 maximum displ.: 0.0779088 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -156.1396508 -0.156140E+03 0.149E-02 0.42 0.0 T 2 -156.1396461 0.472312E-05 0.166E-02 0.41 1.0 T 3 -156.1396491 -0.303920E-05 0.105E-02 0.42 1.0 T 4 -156.1396503 -0.116537E-05 0.874E-03 0.42 1.2 T 5 -156.1396517 -0.139091E-05 0.129E-03 0.42 8.2 T 6 -156.1396518 -0.103120E-06 0.378E-04 0.42 28.0 T 7 -156.1396518 -0.278590E-08 0.224E-04 0.42 47.4 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.2994523 Eh change -0.8710901E-05 Eh gradient norm : 0.0004520 Eh/α predicted -0.3364867E-05 ( -61.37%) displ. norm : 0.0812833 α lambda -0.5705940E-05 maximum displ.: 0.0614426 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -156.1397532 -0.156140E+03 0.109E-02 0.42 0.0 T 2 -156.1397489 0.433540E-05 0.131E-02 0.41 1.0 T 3 -156.1397524 -0.348948E-05 0.788E-03 0.42 1.3 T 4 -156.1397537 -0.127717E-05 0.565E-03 0.42 1.9 T 5 -156.1397540 -0.306515E-06 0.780E-04 0.42 13.6 T 6 -156.1397540 -0.374825E-07 0.275E-04 0.42 38.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.2994600 Eh change -0.7677870E-05 Eh gradient norm : 0.0006291 Eh/α predicted -0.2865285E-05 ( -62.68%) displ. norm : 0.0848272 α lambda -0.6513867E-05 maximum displ.: 0.0631389 α in ANC's #1, #9, #4, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -156.1398007 -0.156140E+03 0.112E-02 0.41 0.0 T 2 -156.1397952 0.551778E-05 0.132E-02 0.41 1.0 T 3 -156.1397994 -0.416898E-05 0.867E-03 0.42 1.2 T 4 -156.1398015 -0.211805E-05 0.562E-03 0.41 1.9 T 5 -156.1398016 -0.152014E-06 0.558E-04 0.41 19.0 T 6 -156.1398016 -0.593855E-08 0.290E-04 0.41 36.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.2994689 Eh change -0.8907606E-05 Eh gradient norm : 0.0007635 Eh/α predicted -0.3271725E-05 ( -63.27%) displ. norm : 0.1020425 α lambda -0.7883110E-05 maximum displ.: 0.0745182 α in ANC's #1, #9, #3, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -156.1397284 -0.156140E+03 0.132E-02 0.41 0.0 T 2 -156.1397172 0.111307E-04 0.163E-02 0.41 1.0 T 3 -156.1397267 -0.948447E-05 0.102E-02 0.41 1.0 T 4 -156.1397298 -0.313561E-05 0.648E-03 0.41 1.6 T 5 -156.1397301 -0.226471E-06 0.812E-04 0.41 13.1 T 6 -156.1397301 -0.371540E-07 0.413E-04 0.41 25.7 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.2994797 Eh change -0.1079053E-04 Eh gradient norm : 0.0006907 Eh/α predicted -0.3963283E-05 ( -63.27%) displ. norm : 0.1181209 α lambda -0.8703249E-05 maximum displ.: 0.0851327 α in ANC's #1, #9, #3, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -156.1397432 -0.156140E+03 0.153E-02 0.41 0.0 T 2 -156.1397255 0.176613E-04 0.198E-02 0.41 1.0 T 3 -156.1397416 -0.160620E-04 0.116E-02 0.41 1.0 T 4 -156.1397454 -0.383830E-05 0.780E-03 0.41 1.4 T 5 -156.1397458 -0.398889E-06 0.130E-03 0.41 8.1 T 6 -156.1397459 -0.113035E-06 0.444E-04 0.41 23.9 T 7 -156.1397459 -0.152059E-08 0.168E-04 0.41 62.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.2994915 Eh change -0.1184623E-04 Eh gradient norm : 0.0006799 Eh/α predicted -0.4380975E-05 ( -63.02%) displ. norm : 0.1165371 α lambda -0.8097048E-05 maximum displ.: 0.0846063 α in ANC's #1, #9, #3, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -156.1396359 -0.156140E+03 0.144E-02 0.41 0.0 T 2 -156.1396254 0.104774E-04 0.171E-02 0.41 1.0 T 3 -156.1396335 -0.804047E-05 0.112E-02 0.41 1.0 T 4 -156.1396373 -0.387150E-05 0.808E-03 0.41 1.3 T 5 -156.1396376 -0.259434E-06 0.984E-04 0.41 10.8 T 6 -156.1396376 -0.359822E-07 0.432E-04 0.41 24.5 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.039 sec * total energy : -154.2995019 Eh change -0.1040232E-04 Eh gradient norm : 0.0004418 Eh/α predicted -0.4075266E-05 ( -60.82%) displ. norm : 0.0833289 α lambda -0.5354461E-05 maximum displ.: 0.0617841 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -156.1396064 -0.156140E+03 0.102E-02 0.41 0.0 T 2 -156.1396006 0.575202E-05 0.131E-02 0.41 1.0 T 3 -156.1396057 -0.510235E-05 0.733E-03 0.41 1.4 T 4 -156.1396071 -0.138532E-05 0.579E-03 0.41 1.8 T 5 -156.1396073 -0.219735E-06 0.862E-04 0.41 12.3 T 6 -156.1396073 -0.162016E-07 0.350E-04 0.41 30.3 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.2995091 Eh change -0.7203316E-05 Eh gradient norm : 0.0003797 Eh/α predicted -0.2686579E-05 ( -62.70%) displ. norm : 0.0698476 α lambda -0.4835138E-05 maximum displ.: 0.0525074 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -156.1395880 -0.156140E+03 0.819E-03 0.41 0.0 T 2 -156.1395855 0.255496E-05 0.105E-02 0.41 1.0 T 3 -156.1395877 -0.225617E-05 0.540E-03 0.41 2.0 T 4 -156.1395881 -0.415132E-06 0.480E-03 0.41 2.2 T 5 -156.1395885 -0.380285E-06 0.571E-04 0.41 18.6 T 6 -156.1395885 -0.330374E-08 0.347E-04 0.41 30.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.2995158 Eh change -0.6618933E-05 Eh gradient norm : 0.0003076 Eh/α predicted -0.2425152E-05 ( -63.36%) displ. norm : 0.0793650 α lambda -0.5754172E-05 maximum displ.: 0.0591928 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -156.1395475 -0.156140E+03 0.954E-03 0.41 0.0 T 2 -156.1395456 0.186903E-05 0.119E-02 0.41 1.0 T 3 -156.1395473 -0.168375E-05 0.577E-03 0.41 1.8 T 4 -156.1395472 0.744016E-07 0.571E-03 0.41 1.9 T 5 -156.1395479 -0.722553E-06 0.891E-04 0.41 11.9 T 6 -156.1395480 -0.170191E-07 0.530E-04 0.41 20.0 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.039 sec * total energy : -154.2995235 Eh change -0.7712603E-05 Eh gradient norm : 0.0003115 Eh/α predicted -0.2887955E-05 ( -62.56%) displ. norm : 0.0984629 α lambda -0.6907498E-05 maximum displ.: 0.0720559 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -156.1394740 -0.156139E+03 0.122E-02 0.41 0.0 T 2 -156.1394724 0.157711E-05 0.147E-02 0.41 1.0 T 3 -156.1394740 -0.151884E-05 0.691E-03 0.41 1.5 T 4 -156.1394733 0.682255E-06 0.746E-03 0.41 1.4 T 5 -156.1394745 -0.120772E-05 0.132E-03 0.41 8.0 T 6 -156.1394746 -0.895171E-07 0.679E-04 0.41 15.6 T 7 -156.1394746 -0.333385E-07 0.247E-04 0.41 42.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.2995325 Eh change -0.9030391E-05 Eh gradient norm : 0.0004268 Eh/α predicted -0.3471687E-05 ( -61.56%) displ. norm : 0.1147899 α lambda -0.7423776E-05 maximum displ.: 0.0836982 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -156.1394363 -0.156139E+03 0.146E-02 0.41 0.0 T 2 -156.1394333 0.304409E-05 0.176E-02 0.41 1.0 T 3 -156.1394359 -0.266210E-05 0.857E-03 0.41 1.2 T 4 -156.1394352 0.745430E-06 0.890E-03 0.41 1.2 T 5 -156.1394370 -0.181358E-05 0.167E-03 0.41 6.3 T 6 -156.1394371 -0.148565E-06 0.604E-04 0.41 17.5 T 7 -156.1394372 -0.191703E-07 0.277E-04 0.41 38.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.039 sec * total energy : -154.2995424 Eh change -0.9865450E-05 Eh gradient norm : 0.0004378 Eh/α predicted -0.3737435E-05 ( -62.12%) displ. norm : 0.1261017 α lambda -0.7730529E-05 maximum displ.: 0.0914047 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -156.1393790 -0.156139E+03 0.165E-02 0.41 0.0 T 2 -156.1393764 0.264659E-05 0.191E-02 0.40 1.0 T 3 -156.1393786 -0.226790E-05 0.973E-03 0.41 1.1 T 4 -156.1393774 0.122254E-05 0.101E-02 0.40 1.1 T 5 -156.1393796 -0.215022E-05 0.187E-03 0.41 5.7 T 6 -156.1393798 -0.261698E-06 0.597E-04 0.40 17.8 T 7 -156.1393798 -0.245411E-07 0.298E-04 0.40 35.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.2995529 Eh change -0.1057304E-04 Eh gradient norm : 0.0005099 Eh/α predicted -0.3894514E-05 ( -63.17%) displ. norm : 0.1454079 α lambda -0.9008573E-05 maximum displ.: 0.1043878 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -156.1393516 -0.156139E+03 0.196E-02 0.40 0.0 T 2 -156.1393498 0.176056E-05 0.209E-02 0.40 1.0 T 3 -156.1393514 -0.158596E-05 0.114E-02 0.40 1.0 T 4 -156.1393496 0.177426E-05 0.118E-02 0.40 1.0 T 5 -156.1393520 -0.235790E-05 0.201E-03 0.40 5.3 T 6 -156.1393524 -0.371791E-06 0.554E-04 0.40 19.1 T 7 -156.1393524 -0.214627E-07 0.353E-04 0.40 30.0 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.2995654 Eh change -0.1243954E-04 Eh gradient norm : 0.0005244 Eh/α predicted -0.4548249E-05 ( -63.44%) displ. norm : 0.1795430 α lambda -0.1102657E-04 maximum displ.: 0.1284044 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -156.1393149 -0.156139E+03 0.249E-02 0.40 0.0 T 2 -156.1393118 0.314554E-05 0.261E-02 0.40 1.0 T 3 -156.1393142 -0.238772E-05 0.147E-02 0.40 1.0 T 4 -156.1393108 0.339374E-05 0.155E-02 0.40 1.0 T 5 -156.1393156 -0.481319E-05 0.231E-03 0.40 4.6 T 6 -156.1393161 -0.514647E-06 0.598E-04 0.40 17.7 T 7 -156.1393161 -0.217567E-07 0.452E-04 0.40 23.5 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.2995802 Eh change -0.1485633E-04 Eh gradient norm : 0.0004724 Eh/α predicted -0.5595220E-05 ( -62.34%) displ. norm : 0.2014231 α lambda -0.1125880E-04 maximum displ.: 0.1441499 α in ANC's #1, #3, #2, ... * RMSD in coord.: 0.3057746 α energy gain -0.3206365E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9920067063689992E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010099 0.010246 0.010356 0.010480 0.010581 0.010735 0.010986 0.011127 0.011641 0.011704 0.011840 Highest eigenvalues 2.080575 2.131236 2.160281 2.176182 2.180686 2.190594 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -156.1392254 -0.156139E+03 0.276E-02 0.40 0.0 T 2 -156.1392211 0.422845E-05 0.282E-02 0.40 1.0 T 3 -156.1392237 -0.259560E-05 0.172E-02 0.40 1.0 T 4 -156.1392200 0.372032E-05 0.173E-02 0.40 1.0 T 5 -156.1392262 -0.621151E-05 0.234E-03 0.40 4.5 T 6 -156.1392268 -0.621640E-06 0.672E-04 0.40 15.8 T 7 -156.1392269 -0.357501E-07 0.449E-04 0.40 23.6 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.039 sec * total energy : -154.2995948 Eh change -0.1458313E-04 Eh gradient norm : 0.0004718 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0168047 α lambda -0.2092150E-06 maximum displ.: 0.0134241 α in ANC's #1, #26, #33, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -156.1394629 -0.156139E+03 0.264E-03 0.40 0.0 T 2 -156.1394627 0.176000E-06 0.242E-03 0.40 4.4 T 3 -156.1394627 0.162182E-07 0.204E-03 0.40 5.2 T 4 -156.1394629 -0.163162E-06 0.193E-03 0.40 5.5 T 5 -156.1394630 -0.742940E-07 0.439E-04 0.40 24.2 T 6 -156.1394630 -0.142938E-07 0.179E-04 0.40 59.2 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.039 sec * total energy : -154.2995973 Eh change -0.2461057E-05 Eh gradient norm : 0.0003133 Eh/α predicted -0.9624697E-06 ( -60.89%) displ. norm : 0.0463861 α lambda -0.3371419E-05 maximum displ.: 0.0331682 α in ANC's #1, #17, #26, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 122 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0540924 Eh -33.9435 kcal/mol total RMSD : 2.4230486 a0 1.2822 Å total power (kW/mol): -1.1640953 (step) -7.2235 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 19.661 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 0.809 sec ( 4.113%) ANC generation ... 0 min, 0.047 sec ( 0.241%) coordinate transformation ... 0 min, 0.008 sec ( 0.041%) single point calculation ... 0 min, 18.651 sec ( 94.865%) optimization log ... 0 min, 0.054 sec ( 0.276%) hessian update ... 0 min, 0.008 sec ( 0.043%) rational function ... 0 min, 0.046 sec ( 0.233%) ================ final structure: ================ 89 xtb: 6.5.1 (b24c23e) N -1.70864333709662 1.30808962539119 5.88050925694888 Mo -2.93263176839572 2.74033881626159 6.18818833115759 N -4.13969329521668 1.91879566564653 7.46075838687975 C -3.73351802589241 1.97887896059690 8.84034494476282 C -2.21302486029817 1.81828998041659 8.87281744391550 N -1.59142363402791 2.78995475540516 7.95318130390184 C -0.27861374592293 2.30895726067170 7.50159238893422 C -0.46692323186057 1.10606323283646 6.57427855274282 C -1.46104463885278 4.11919947093852 8.60130072010833 C -2.17061002083652 5.13940880786714 7.71133178224175 N -3.35973998734874 4.43529150762263 7.31522573282612 H 0.37749706656936 1.04836209829057 5.86950537886008 H -0.48337893982372 0.15667873799437 7.13875020743560 H 0.18153767179414 3.11971524035476 6.93011811766042 H 0.36088665782644 2.05635865964216 8.35765421752640 H -2.42625754630622 6.05861267718540 8.25693079707070 H -1.53597806736313 5.43220741960213 6.86204584802333 H -1.96533360392710 4.09688146974363 9.56990781485618 H -0.41145269445430 4.37961404480018 8.75782372589035 H -4.18900535291297 1.17630131017750 9.43649237564132 H -4.02826842995148 2.94944654365276 9.27976221167524 H -1.99729944377436 0.81234882391378 8.50776025556642 H -1.81263355345008 1.93088790435310 9.88763324227539 C -3.97618759145440 -4.38651720822480 0.74708366604355 C -3.18457755485885 -3.21112239027717 1.23360517952424 O -1.97056313520581 -3.18023986316969 1.21240593249619 C -3.96838338040832 -2.07222768442359 1.79711124707261 C -5.31081947830486 -1.84655108075463 1.48731866321194 C -5.97882307273390 -0.78288607468514 2.06937902353118 C -5.31515728569744 0.03935388848021 2.95457923757809 F -6.02450195235263 1.03399288811258 3.54329061559814 C -3.96194281470369 -0.14296644463246 3.29353276937890 C -3.29823430844991 0.71278764840246 4.25368024491410 O -3.81621517306312 1.78145346018882 4.66427406523360 C -1.95167016105261 0.35886250213061 4.82895297192490 C -3.31444087284298 -1.22390786183795 2.67822680929351 C -5.51847466706389 8.92868369103421 0.09637638827137 C -4.53129098583403 8.45750431299026 1.12804649579423 O -3.46715955953520 9.01765984736861 1.30482299992729 C -4.91280419230694 7.26447600254704 1.93152867718689 C -5.91045581221159 6.36987592057732 1.54355695529631 C -6.18568137650154 5.27387008283187 2.33612879085099 C -5.47109757777609 5.06923282864345 3.50590138990591 F -5.81196700978821 3.95288758459873 4.22500534444208 C -4.48140717460010 5.93949216837606 3.94200065998097 C -3.57599353293075 5.83308800441173 5.20001905633858 O -3.18098003485996 6.96989907527003 5.65988402334085 C -4.14479273349040 4.80698484528059 6.23020911906469 C -4.22790657222268 7.03126564250408 3.11979557848388 C -7.87882068986125 -4.92178520589730 3.69235190250727 C -6.78318407089181 -3.94687487651242 4.00746347508890 O -5.63553032457910 -4.12378238771984 3.65152909579242 C -7.16156268466540 -2.72973295267721 4.78268972063058 C -8.48244498252579 -2.31064356489857 4.94674803459545 C -8.75812366639732 -1.16355410474116 5.66578841566496 C -7.72380027374937 -0.43433680571440 6.22771887849120 F -8.06271849252069 0.66185314381873 6.93653700415653 C -6.38937848645797 -0.81979717684023 6.09213438186700 C -5.21260267318192 -0.09489261532719 6.64483807923884 O -4.10889920638160 -0.59994281662403 6.60934487352285 C -5.40605864529209 1.30748233910832 7.20414668009686 C -6.14241469313144 -1.97825307740016 5.35549784827234 H -3.30477120866073 -5.20610342026382 0.50518973813076 H -4.67145589681347 -4.68522130479642 1.52843594910090 H -4.54095753621132 -4.11480681099933 -0.14151345083080 H -5.83481505817655 -2.48353643470944 0.79566935360256 H -7.01679657961298 -0.58544651657421 1.85105803533413 H -1.17771303267415 0.42474528795957 4.04079125630655 H -1.95778615188460 -0.67281118660415 5.21678056058170 H -2.27549052537179 -1.41970635524959 2.88966609978701 H -6.51190579473931 9.00649324100512 0.52915348559048 H -5.54918530337519 8.21372746491671 -0.72341696156994 H -5.20171253549076 9.89364456194354 -0.29083501256077 H -6.46177237908551 6.51162249886286 0.62910630239887 H -6.94774283782668 4.55940077779378 2.06538304797821 H -5.17616374785987 5.08201482256177 6.51360135652377 H -4.24311817025421 3.78181469011535 5.67905479170089 H -3.47743818801953 7.73513717503944 3.45371476517162 H -8.44570928902652 -5.16189401836554 4.58770566173674 H -7.44925159692480 -5.82809411350493 3.27312825536065 H -8.55493490417730 -4.48279262366042 2.96130939018469 H -9.29814629825028 -2.86265584892602 4.51013745682553 H -9.77069179798195 -0.81779092412383 5.80372453086019 H -6.03625078270771 1.24578663039898 8.10350017995219 H -5.96465304667356 1.88464712635931 6.45214981955633 H -5.11771634613140 -2.29793664004692 5.22985887313574 N -2.05903782809153 3.88961654835446 5.00604999421539 N -2.36818080617532 5.02879991534732 4.58296602887508 H -1.73781867719047 5.58725075951005 4.00705416081417 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9090 N1-C8=1.4367 N1-C35=1.4373 Mo2-N1=1.9090 Mo2-N3=1.9368 Mo2-N6=2.2173 Mo2-N11=2.0798 Mo2-C33=2.8261 Mo2-O34=2.0056 Mo2-C48=2.3963 Mo2-H77=1.7496 Mo2-N87=1.8659 N3-Mo2=1.9368 N3-C4=1.4394 N3-C61=1.4294 C4-N3=1.4394 C4-C5=1.5293 C4-H20=1.0986 C4-H21=1.1054 C5-C4=1.5293 C5-N6=1.4752 C5-H22=1.0917 C5-H23=1.0967 N6-Mo2=2.2173 N6-C5=1.4752 N6-C7=1.4693 N6-C9=1.4846 C7-N6=1.4693 C7-C8=1.5305 C7-H14=1.0935 C7-H15=1.0980 C8-N1=1.4367 C8-C7=1.5305 C8-H12=1.1014 C8-H13=1.1046 C9-N6=1.4846 C9-C10=1.5285 C9-H18=1.0922 C9-H19=1.0927 C10-C9=1.5285 C10-N11=1.4376 C10-H16=1.0991 C10-H17=1.0999 N11-Mo2=2.0798 N11-C10=1.4376 N11-C48=1.3899 H12-C8=1.1014 H13-C8=1.1046 H14-C7=1.0935 H15-C7=1.0980 H16-C10=1.0991 H17-C10=1.0999 H18-C9=1.0922 H19-C9=1.0927 H20-C4=1.0986 H21-C4=1.1054 H22-C5=1.0917 H23-C5=1.0967 C24-C25=1.4983 C24-H63=1.0868 C24-H64=1.0877 C24-H65=1.0874 C25-C24=1.4983 C25-O26=1.2146 C25-C27=1.4930 O26-C25=1.2146 C27-C25=1.4930 C27-C28=1.3961 C27-C36=1.3870 C28-C27=1.3961 C28-C29=1.3843 C28-H66=1.0764 C29-C28=1.3843 C29-C30=1.3784 C29-H67=1.0789 C30-C29=1.3784 C30-F31=1.3561 C30-C32=1.4069 F31-C30=1.3561 C32-C30=1.4069 C32-C33=1.4473 C32-C36=1.4022 C33-Mo2=2.8261 C33-C32=1.4473 C33-O34=1.2566 C33-C35=1.5065 O34-Mo2=2.0056 O34-C33=1.2566 C35-N1=1.4373 C35-C33=1.5065 C35-H68=1.1066 C35-H69=1.1022 C36-C27=1.3870 C36-C32=1.4022 C36-H70=1.0782 C37-C38=1.5036 C37-H71=1.0864 C37-H72=1.0882 C37-H73=1.0869 C38-C37=1.5036 C38-O39=1.2155 C38-C40=1.4881 O39-C38=1.2155 C40-C38=1.4881 C40-C41=1.3950 C40-C49=1.3912 C41-C40=1.3950 C41-C42=1.3803 C41-H74=1.0772 C42-C41=1.3803 C42-C43=1.3860 C42-H75=1.0791 C43-C42=1.3860 C43-F44=1.3710 C43-C45=1.3882 F44-C43=1.3710 C45-C43=1.3882 C45-C46=1.5536 C45-C49=1.3901 C46-C45=1.5536 C46-O47=1.2884 C46-C48=1.5613 C46-N88=1.5768 O47-C46=1.2884 C48-Mo2=2.3963 C48-N11=1.3899 C48-C46=1.5613 C48-H76=1.1044 C48-H77=1.1681 C49-C40=1.3912 C49-C45=1.3901 C49-H78=1.0817 C50-C51=1.5001 C50-H79=1.0866 C50-H80=1.0870 C50-H81=1.0882 C51-C50=1.5001 C51-O52=1.2145 C51-C53=1.4918 O52-C51=1.2145 C53-C51=1.4918 C53-C54=1.3955 C53-C62=1.3898 C54-C53=1.3955 C54-C55=1.3816 C54-H82=1.0774 C55-C54=1.3816 C55-C56=1.3847 C55-H83=1.0788 C56-C55=1.3847 C56-F57=1.3487 C56-C58=1.3956 F57-C56=1.3487 C58-C56=1.3956 C58-C59=1.4885 C58-C62=1.3949 C59-C58=1.4885 C59-O60=1.2143 C59-C61=1.5221 O60-C59=1.2143 C61-N3=1.4294 C61-C59=1.5221 C61-H84=1.0999 C61-H85=1.1003 C62-C53=1.3898 C62-C58=1.3949 C62-H86=1.0807 H63-C24=1.0868 H64-C24=1.0877 H65-C24=1.0874 H66-C28=1.0764 H67-C29=1.0789 H68-C35=1.1066 H69-C35=1.1022 H70-C36=1.0782 H71-C37=1.0864 H72-C37=1.0882 H73-C37=1.0869 H74-C41=1.0772 H75-C42=1.0791 H76-C48=1.1044 H77-Mo2=1.7496 H77-C48=1.1681 H78-C49=1.0817 H79-C50=1.0866 H80-C50=1.0870 H81-C50=1.0882 H82-C54=1.0774 H83-C55=1.0788 H84-C61=1.0999 H85-C61=1.1003 H86-C62=1.0807 N87-Mo2=1.8659 N87-N88=1.2539 N88-C46=1.5768 N88-N87=1.2539 N88-H89=1.0202 H89-N88=1.0202 C H Rav=1.0930 sigma=0.0156 Rmin=1.0764 Rmax=1.1681 36 C C Rav=1.4446 sigma=0.0624 Rmin=1.3784 Rmax=1.5613 33 N H Rav=1.0202 sigma=0.0000 Rmin=1.0202 Rmax=1.0202 1 N C Rav=1.4576 sigma=0.0473 Rmin=1.3899 Rmax=1.5768 10 N N Rav=1.2539 sigma=0.0000 Rmin=1.2539 Rmax=1.2539 1 O C Rav=1.2340 sigma=0.0287 Rmin=1.2143 Rmax=1.2884 6 F C Rav=1.3586 sigma=0.0093 Rmin=1.3487 Rmax=1.3710 3 Mo H Rav=1.7496 sigma=0.0000 Rmin=1.7496 Rmax=1.7496 1 Mo C Rav=2.6112 sigma=0.2149 Rmin=2.3963 Rmax=2.8261 2 Mo N Rav=2.0018 sigma=0.1295 Rmin=1.8659 Rmax=2.2173 5 Mo O Rav=2.0056 sigma=0.0000 Rmin=2.0056 Rmax=2.0056 1 selected bond angles (degree) -------------------- C8-N1-Mo2=125.58 C35-N1-Mo2=120.33 C35-N1-C8=113.99 N3-Mo2-N1=100.79 N6-Mo2-N1= 75.95 N6-Mo2-N3= 82.15 N11-Mo2-N1=146.15 N11-Mo2-N3= 82.05 N11-Mo2-N6= 71.01 C33-Mo2-N1= 55.55 C33-Mo2-N3= 93.72 C33-Mo2-N6=129.73 C33-Mo2-N11=158.29 O34-Mo2-N1= 78.54 O34-Mo2-N3= 91.25 O34-Mo2-N6=151.88 O34-Mo2-N11=135.31 O34-Mo2-C33= 23.06 C48-Mo2-N1=166.97 C48-Mo2-N3= 92.24 C48-Mo2-N6=105.83 C48-Mo2-N11= 35.29 C48-Mo2-C33=124.42 C48-Mo2-O34=101.70 H77-Mo2-N1=151.64 H77-Mo2-N3= 88.68 H77-Mo2-N6=132.17 H77-Mo2-N11= 61.23 H77-Mo2-C33= 97.53 H77-Mo2-O34= 74.54 H77-Mo2-C48= 27.48 N87-Mo2-N1= 93.43 N87-Mo2-N3=165.77 N87-Mo2-N6=101.97 N87-Mo2-N11= 86.42 N87-Mo2-C33= 93.94 N87-Mo2-O34= 91.11 N87-Mo2-C48= 73.54 N87-Mo2-H77= 78.44 C4-N3-Mo2=115.86 C61-N3-Mo2=127.99 C61-N3-C4=116.10 C5-C4-N3=107.25 H20-C4-N3=111.88 H20-C4-C5=108.90 H21-C4-N3=110.02 H21-C4-C5=110.42 H21-C4-H20=108.37 N6-C5-C4=109.67 H22-C5-C4=106.63 H22-C5-N6=108.37 H23-C5-C4=111.83 H23-C5-N6=110.82 H23-C5-H22=109.38 C5-N6-Mo2=103.10 C7-N6-Mo2=106.77 C7-N6-C5=110.64 C9-N6-Mo2=114.88 C9-N6-C5=110.77 C9-N6-C7=110.42 C8-C7-N6=109.49 H14-C7-N6=107.09 H14-C7-C8=108.53 H15-C7-N6=110.86 H15-C7-C8=111.30 H15-C7-H14=109.45 C7-C8-N1=106.76 H12-C8-N1=111.16 H12-C8-C7=109.55 H13-C8-N1=110.78 H13-C8-C7=111.57 H13-C8-H12=107.06 C10-C9-N6=107.62 H18-C9-N6=109.17 H18-C9-C10=108.40 H19-C9-N6=111.12 H19-C9-C10=111.73 H19-C9-H18=108.74 N11-C10-C9=102.56 H16-C10-C9=112.16 H16-C10-N11=110.73 H17-C10-C9=111.06 H17-C10-N11=113.26 H17-C10-H16=107.15 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=266.21 N3-Mo2-N1-C35= 90.04 N6-Mo2-N1-C8=345.20 N6-Mo2-N1-C35=169.03 N11-Mo2-N1-C8=358.01 N11-Mo2-N1-C35=181.84 C33-Mo2-N1-C8=179.12 C33-Mo2-N1-C35= 2.95 O34-Mo2-N1-C8=177.13 O34-Mo2-N1-C35= 0.96 C48-Mo2-N1-C8= 84.73 C48-Mo2-N1-C35=268.56 H77-Mo2-N1-C8=158.54 H77-Mo2-N1-C35=342.37 N87-Mo2-N1-C8= 86.69 N87-Mo2-N1-C35=270.52 C4-N3-Mo2-N1= 85.02 C4-N3-Mo2-N6= 11.02 C4-N3-Mo2-N11=299.22 C4-N3-Mo2-C33=140.64 C4-N3-Mo2-O34=163.59 C4-N3-Mo2-C48=265.35 C4-N3-Mo2-H77=238.09 C4-N3-Mo2-N87=263.09 C61-N3-Mo2-N1=262.36 C61-N3-Mo2-N6=188.36 C61-N3-Mo2-N11=116.56 C61-N3-Mo2-C33=317.98 C61-N3-Mo2-O34=340.93 C61-N3-Mo2-C48= 82.69 C61-N3-Mo2-H77= 55.43 C61-N3-Mo2-N87= 80.43 C5-C4-N3-Mo2=323.46 C5-C4-N3-C61=145.79 H20-C4-N3-Mo2=204.10 H20-C4-N3-C61= 26.44 H21-C4-N3-Mo2= 83.59 H21-C4-N3-C61=265.92 N6-C5-C4-N3= 52.23 N6-C5-C4-H20=173.47 N6-C5-C4-H21=292.35 H22-C5-C4-N3=295.09 H22-C5-C4-H20= 56.34 H22-C5-C4-H21=175.21 H23-C5-C4-N3=175.57 H23-C5-C4-H20=296.82 H23-C5-C4-H21= 55.69 C5-N6-Mo2-N1=274.16 C5-N6-Mo2-N3= 17.42 C5-N6-Mo2-N11=101.66 C5-N6-Mo2-C33=289.11 C5-N6-Mo2-O34=299.60 C5-N6-Mo2-C48=107.53 C5-N6-Mo2-H77= 98.42 C5-N6-Mo2-N87=183.59 C7-N6-Mo2-N1= 30.78 C7-N6-Mo2-N3=134.04 C7-N6-Mo2-N11=218.28 C7-N6-Mo2-C33= 45.72 C7-N6-Mo2-O34= 56.22 C7-N6-Mo2-C48=224.14 C7-N6-Mo2-H77=215.04 C7-N6-Mo2-N87=300.20 C9-N6-Mo2-N1=153.55 C9-N6-Mo2-N3=256.81 C9-N6-Mo2-N11=341.05 C9-N6-Mo2-C33=168.50 C9-N6-Mo2-O34=178.99 C9-N6-Mo2-C48=346.92 C9-N6-Mo2-H77=337.81 C9-N6-Mo2-N87= 62.98 Mo2-N6-C5-C4=319.00 Mo2-N6-C5-H22= 75.03 Mo2-N6-C5-H23=195.06 C7-N6-C5-C4=205.16 C7-N6-C5-H22=321.20 C7-N6-C5-H23= 81.22 C9-N6-C5-C4= 82.38 C9-N6-C5-H22=198.41 C9-N6-C5-H23=318.44 C8-C7-N6-Mo2=317.98 C8-C7-N6-C5= 69.47 C8-C7-N6-C9=192.46 H14-C7-N6-Mo2= 75.47 H14-C7-N6-C5=186.96 H14-C7-N6-C9=309.95 H15-C7-N6-Mo2=194.80 H15-C7-N6-C5=306.30 H15-C7-N6-C9= 69.29 C7-C8-N1-Mo2=355.44 C7-C8-N1-C35=171.82 H12-C8-N1-Mo2=236.01 H12-C8-N1-C35= 52.40 H13-C8-N1-Mo2=117.11 H13-C8-N1-C35=293.49 N1-C8-C7-N6= 31.93 N1-C8-C7-H14=275.35 N1-C8-C7-H15=154.84 H12-C8-C7-N6=152.39 H12-C8-C7-H14= 35.81 H12-C8-C7-H15=275.31 H13-C8-C7-N6=270.76 H13-C8-C7-H14=154.18 H13-C8-C7-H15= 33.68 C10-C9-N6-Mo2=352.19 C10-C9-N6-C5=235.90 C10-C9-N6-C7=112.98 H18-C9-N6-Mo2=109.64 H18-C9-N6-C5=353.35 H18-C9-N6-C7=230.43 H19-C9-N6-Mo2=229.57 H19-C9-N6-C5=113.28 H19-C9-N6-C7=350.36 N11-C10-C9-N6= 41.45 N11-C10-C9-H18=283.50 N11-C10-C9-H19=163.69 H16-C10-C9-N6=160.29 H16-C10-C9-H18= 42.34 H16-C10-C9-H19=282.53 H17-C10-C9-N6=280.16 H17-C10-C9-H18=162.21 H17-C10-C9-H19= 42.40 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 251 : : # atomic orbitals 250 : : # shells 142 : : # electrons 274 : : 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 -156.1394630 -0.156139E+03 0.539E-05 0.40 0.0 T 2 -156.1394630 0.824230E-11 0.790E-05 0.40 134.2 T 3 -156.1394630 -0.447642E-10 0.238E-05 0.40 445.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8537526 -23.2318 ... ... ... ... 131 2.0000 -0.3951236 -10.7519 132 2.0000 -0.3812222 -10.3736 133 2.0000 -0.3694379 -10.0529 134 2.0000 -0.3560950 -9.6898 135 2.0000 -0.3469755 -9.4417 136 2.0000 -0.3406987 -9.2709 137 1.9991 -0.3306012 -8.9961 (HOMO) 138 0.0009 -0.3159250 -8.5968 (LUMO) 139 0.0000 -0.3112455 -8.4694 140 -0.3016510 -8.2083 141 -0.2958074 -8.0493 142 -0.2906476 -7.9089 ... ... ... 250 2.0488236 55.7513 ------------------------------------------------------------- HL-Gap 0.0146762 Eh 0.3994 eV Fermi-level -0.3232665 Eh -8.7965 eV SCC (total) 0 d, 0 h, 0 min, 0.090 sec SCC setup ... 0 min, 0.002 sec ( 2.384%) Dispersion ... 0 min, 0.002 sec ( 2.200%) classical contributions ... 0 min, 0.000 sec ( 0.207%) integral evaluation ... 0 min, 0.010 sec ( 11.608%) iterations ... 0 min, 0.035 sec ( 38.985%) molecular gradient ... 0 min, 0.039 sec ( 43.101%) printout ... 0 min, 0.001 sec ( 1.451%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.299597288608 Eh :: :: total w/o Gsasa/hb -154.261002236285 Eh :: :: gradient norm 0.000314707193 Eh/a0 :: :: HOMO-LUMO gap 0.399359833415 eV :: ::.................................................:: :: SCC energy -156.139462974515 Eh :: :: -> isotropic ES 0.346175066456 Eh :: :: -> anisotropic ES -0.008491582314 Eh :: :: -> anisotropic XC 0.048718076228 Eh :: :: -> dispersion -0.135019097619 Eh :: :: -> Gsolv -0.088711058824 Eh :: :: -> Gelec -0.050116006502 Eh :: :: -> Gsasa -0.043118932194 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.835475808378 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000028 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00031 estimated CPU time 46.04 min estimated wall time 3.84 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -9.76 10.30 15.26 19.35 27.91 31.05 eigval : 36.09 42.31 45.17 51.75 56.53 57.30 eigval : 75.16 75.83 83.85 92.81 96.53 101.05 eigval : 101.39 107.18 111.30 121.65 125.56 132.67 eigval : 156.41 161.56 163.28 176.75 187.81 191.50 eigval : 200.25 202.62 205.20 218.50 220.48 226.74 eigval : 230.31 242.29 247.23 257.42 268.34 274.14 eigval : 279.02 284.78 290.21 291.89 301.38 314.81 eigval : 319.78 324.97 325.91 329.91 334.47 337.29 eigval : 348.44 360.38 365.33 380.64 399.29 403.21 eigval : 411.59 423.92 431.95 437.99 439.17 445.03 eigval : 453.86 454.26 462.58 473.00 474.98 481.86 eigval : 496.01 501.01 507.93 511.62 517.00 522.23 eigval : 524.63 533.04 536.99 554.73 556.62 558.39 eigval : 565.00 567.35 580.33 586.93 609.35 614.22 eigval : 621.74 625.58 640.23 643.47 644.91 655.44 eigval : 672.70 679.29 687.03 701.57 702.49 715.69 eigval : 784.16 794.24 795.60 804.53 818.31 825.55 eigval : 832.99 843.51 857.12 868.89 870.40 874.77 eigval : 886.23 895.69 898.98 901.50 905.92 907.60 eigval : 916.30 919.55 928.84 944.62 955.50 968.42 eigval : 979.39 982.10 984.03 990.95 995.35 997.09 eigval : 1001.13 1009.25 1011.40 1014.09 1039.66 1051.65 eigval : 1055.09 1058.11 1072.55 1085.15 1097.65 1099.55 eigval : 1103.61 1109.41 1117.52 1120.15 1126.91 1140.00 eigval : 1143.17 1152.45 1159.16 1170.05 1173.87 1176.83 eigval : 1181.12 1187.64 1191.56 1196.59 1200.08 1206.77 eigval : 1209.41 1218.81 1221.10 1222.58 1230.58 1231.19 eigval : 1236.98 1239.78 1251.11 1252.14 1254.95 1261.12 eigval : 1266.14 1279.81 1286.14 1291.48 1303.12 1316.31 eigval : 1319.81 1322.85 1326.03 1327.08 1327.78 1333.67 eigval : 1337.59 1344.95 1353.47 1355.05 1358.46 1382.35 eigval : 1385.99 1388.34 1416.56 1426.14 1432.98 1439.66 eigval : 1441.22 1442.55 1443.09 1444.66 1445.24 1447.42 eigval : 1448.02 1449.86 1450.94 1458.04 1459.44 1463.23 eigval : 1472.69 1475.15 1490.37 1539.28 1560.81 1561.94 eigval : 1563.62 1568.83 1572.74 1671.95 1688.67 1695.44 eigval : 1699.14 1703.12 2172.23 2769.74 2784.11 2785.71 eigval : 2795.34 2837.44 2848.90 2852.27 2855.11 2869.46 eigval : 2885.13 2897.27 2902.97 2913.08 2955.54 2962.16 eigval : 2970.32 2984.03 3022.73 3023.22 3028.48 3036.55 eigval : 3042.93 3043.97 3056.08 3056.54 3058.10 3078.40 eigval : 3092.09 3098.45 3103.88 3107.55 3113.51 3119.80 eigval : 3121.52 3127.56 3150.80 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8537526 -23.2318 ... ... ... ... 125 2.0000 -0.4284158 -11.6578 126 2.0000 -0.4216248 -11.4730 127 2.0000 -0.4174083 -11.3583 128 2.0000 -0.4143245 -11.2743 129 2.0000 -0.4093885 -11.1400 130 2.0000 -0.4070363 -11.0760 131 2.0000 -0.3951234 -10.7519 132 2.0000 -0.3812221 -10.3736 133 2.0000 -0.3694378 -10.0529 134 2.0000 -0.3560948 -9.6898 135 2.0000 -0.3469754 -9.4417 136 2.0000 -0.3406986 -9.2709 137 1.9991 -0.3306010 -8.9961 (HOMO) 138 0.0009 -0.3159250 -8.5968 (LUMO) 139 0.0000 -0.3112454 -8.4694 140 -0.3016510 -8.2083 141 -0.2958074 -8.0493 142 -0.2906476 -7.9089 143 -0.2613429 -7.1115 144 -0.2506080 -6.8194 145 -0.2481886 -6.7536 146 -0.2400811 -6.5329 147 -0.2289566 -6.2302 148 -0.2203112 -5.9950 ... ... ... 250 2.0488236 55.7513 ------------------------------------------------------------- HL-Gap 0.0146761 Eh 0.3994 eV Fermi-level -0.3232664 Eh -8.7965 eV # Z covCN q C6AA α(0) 1 7 N 2.692 -0.252 26.560 7.654 2 42 Mo 7.882 0.613 357.025 38.863 3 7 N 2.682 -0.315 28.097 7.873 4 6 C 3.917 0.018 20.211 6.390 5 6 C 3.884 -0.025 20.964 6.510 6 7 N 3.533 -0.073 22.653 7.069 7 6 C 3.842 -0.023 20.959 6.513 8 6 C 3.832 0.006 20.447 6.434 9 6 C 3.794 -0.026 21.041 6.532 10 6 C 3.852 0.028 20.066 6.371 11 7 N 2.681 -0.289 27.447 7.781 12 1 H 0.923 0.062 2.171 2.304 13 1 H 0.923 0.057 2.238 2.340 14 1 H 0.924 0.085 1.932 2.174 15 1 H 0.923 0.082 1.962 2.190 16 1 H 0.923 0.052 2.295 2.369 17 1 H 0.923 0.058 2.225 2.333 18 1 H 0.924 0.085 1.926 2.170 19 1 H 0.924 0.076 2.022 2.224 20 1 H 0.923 0.044 2.394 2.420 21 1 H 0.922 0.048 2.346 2.396 22 1 H 0.924 0.097 1.815 2.107 23 1 H 0.924 0.072 2.066 2.248 24 6 C 3.754 -0.151 23.468 6.908 25 6 C 2.819 0.244 22.911 7.843 26 8 O 0.857 -0.398 21.638 6.237 27 6 C 2.966 -0.005 28.152 8.703 28 6 C 2.923 -0.027 28.675 8.782 29 6 C 2.913 -0.049 29.220 8.864 30 6 C 2.788 0.167 24.389 8.089 31 9 F 0.786 -0.239 11.650 4.032 32 6 C 2.961 -0.025 28.620 8.775 33 6 C 3.059 0.183 24.030 8.039 34 8 O 1.647 -0.310 19.187 5.913 35 6 C 3.886 -0.000 20.531 6.442 36 6 C 2.934 -0.027 28.668 8.781 37 6 C 3.754 -0.147 23.405 6.899 38 6 C 2.818 0.240 22.998 7.858 39 8 O 0.857 -0.403 21.744 6.252 40 6 C 2.967 -0.021 28.523 8.760 41 6 C 2.923 -0.034 28.853 8.809 42 6 C 2.916 -0.048 29.201 8.861 43 6 C 2.791 0.149 24.757 8.150 44 9 F 0.786 -0.258 11.857 4.068 45 6 C 2.962 -0.052 29.291 8.877 46 6 C 3.700 0.252 16.856 5.871 47 8 O 0.856 -0.685 28.315 7.134 48 6 C 4.502 0.053 19.603 6.288 49 6 C 2.944 -0.018 28.461 8.750 50 6 C 3.754 -0.152 23.490 6.911 51 6 C 2.818 0.242 22.949 7.849 52 8 O 0.858 -0.396 21.598 6.231 53 6 C 2.966 -0.013 28.326 8.730 54 6 C 2.923 -0.019 28.483 8.752 55 6 C 2.915 -0.042 29.041 8.837 56 6 C 2.786 0.177 24.197 8.057 57 9 F 0.787 -0.228 11.527 4.010 58 6 C 2.961 -0.031 28.780 8.799 59 6 C 2.821 0.229 23.191 7.891 60 8 O 0.858 -0.367 21.024 6.148 61 6 C 3.801 0.012 20.372 6.426 62 6 C 2.939 -0.009 28.247 8.717 63 1 H 0.925 0.075 2.027 2.227 64 1 H 0.925 0.099 1.794 2.094 65 1 H 0.925 0.089 1.889 2.149 66 1 H 0.926 0.084 1.935 2.175 67 1 H 0.926 0.076 2.025 2.225 68 1 H 0.922 0.067 2.120 2.277 69 1 H 0.923 0.080 1.978 2.199 70 1 H 0.926 0.075 2.027 2.226 71 1 H 0.925 0.083 1.953 2.186 72 1 H 0.925 0.091 1.867 2.137 73 1 H 0.925 0.078 2.000 2.212 74 1 H 0.926 0.082 1.955 2.187 75 1 H 0.926 0.073 2.052 2.240 76 1 H 0.923 0.009 2.906 2.666 77 1 H 1.835 0.160 1.319 1.793 78 1 H 0.925 0.067 2.117 2.275 79 1 H 0.925 0.088 1.895 2.153 80 1 H 0.925 0.082 1.961 2.190 81 1 H 0.925 0.098 1.807 2.102 82 1 H 0.926 0.098 1.803 2.100 83 1 H 0.926 0.089 1.887 2.148 84 1 H 0.923 0.058 2.227 2.334 85 1 H 0.923 0.058 2.222 2.331 86 1 H 0.926 0.082 1.961 2.190 87 7 N 1.839 -0.298 28.565 7.920 88 7 N 2.873 -0.082 22.834 7.097 89 1 H 0.860 0.165 1.305 1.790 Mol. C6AA /au·bohr⁶ : 100919.753565 Mol. C8AA /au·bohr⁸ : 2724149.894921 Mol. α(0) /au : 496.226512 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 3.333 -- 2 Mo 1.054 35 C 1.014 8 C 1.012 2 42 Mo 6.902 -- 87 N 1.229 1 N 1.054 3 N 0.887 11 N 0.846 34 O 0.658 6 N 0.503 77 H 0.268 88 N 0.192 48 C 0.178 33 C 0.163 3 7 N 3.229 -- 61 C 1.032 4 C 1.015 2 Mo 0.887 4 6 C 3.988 -- 3 N 1.015 5 C 0.988 20 H 0.961 21 H 0.937 5 6 C 3.961 -- 4 C 0.988 23 H 0.963 6 N 0.961 22 H 0.945 6 7 N 3.546 -- 7 C 0.970 9 C 0.961 5 C 0.961 2 Mo 0.503 7 6 C 3.965 -- 8 C 0.988 6 N 0.970 15 H 0.962 14 H 0.954 8 6 C 3.985 -- 1 N 1.012 7 C 0.988 12 H 0.953 13 H 0.947 9 6 C 3.963 -- 10 C 0.990 19 H 0.966 6 N 0.961 18 H 0.960 10 6 C 3.984 -- 11 N 1.001 9 C 0.990 16 H 0.953 17 H 0.931 11 7 N 3.150 -- 48 C 1.117 10 C 1.001 2 Mo 0.846 12 1 H 0.995 -- 8 C 0.953 13 1 H 0.995 -- 8 C 0.947 14 1 H 0.992 -- 7 C 0.954 15 1 H 0.992 -- 7 C 0.962 16 1 H 0.996 -- 10 C 0.953 17 1 H 0.995 -- 10 C 0.931 18 1 H 0.992 -- 9 C 0.960 19 1 H 0.994 -- 9 C 0.966 20 1 H 0.997 -- 4 C 0.961 21 1 H 0.997 -- 4 C 0.937 22 1 H 0.990 -- 5 C 0.945 23 1 H 0.994 -- 5 C 0.963 24 6 C 3.989 -- 25 C 1.020 63 H 0.981 64 H 0.950 65 H 0.947 25 6 C 3.913 -- 26 O 1.807 24 C 1.020 27 C 1.008 26 8 O 2.037 -- 25 C 1.807 27 6 C 3.985 -- 36 C 1.427 28 C 1.360 25 C 1.008 28 6 C 3.910 -- 29 C 1.431 27 C 1.360 66 H 0.962 29 6 C 3.983 -- 28 C 1.431 30 C 1.422 67 H 0.963 30 6 C 3.837 -- 29 C 1.422 32 C 1.288 31 F 0.945 31 9 F 1.080 -- 30 C 0.945 32 6 C 3.974 -- 36 C 1.335 30 C 1.288 33 C 1.119 33 6 C 3.918 -- 34 O 1.448 32 C 1.119 35 C 0.977 2 Mo 0.163 34 8 O 2.375 -- 33 C 1.448 2 Mo 0.658 35 6 C 3.989 -- 1 N 1.014 33 C 0.977 69 H 0.931 68 H 0.923 36 6 C 3.922 -- 27 C 1.427 32 C 1.335 70 H 0.960 37 6 C 3.990 -- 38 C 1.013 73 H 0.980 71 H 0.963 72 H 0.947 38 6 C 3.913 -- 39 O 1.802 40 C 1.020 37 C 1.013 39 8 O 2.035 -- 38 C 1.802 40 6 C 3.986 -- 49 C 1.396 41 C 1.373 38 C 1.020 41 6 C 3.979 -- 42 C 1.457 40 C 1.373 74 H 0.962 45 C 0.102 42 6 C 3.985 -- 41 C 1.457 43 C 1.391 75 H 0.964 49 C 0.102 43 6 C 3.859 -- 42 C 1.391 45 C 1.373 44 F 0.911 44 9 F 1.067 -- 43 C 0.911 45 6 C 3.963 -- 49 C 1.407 43 C 1.373 46 C 0.904 41 C 0.102 46 6 C 3.957 -- 47 O 1.277 45 C 0.904 48 C 0.896 88 N 0.721 47 8 O 1.584 -- 46 C 1.277 48 6 C 3.976 -- 11 N 1.117 76 H 0.934 46 C 0.896 77 H 0.675 2 Mo 0.178 49 6 C 3.981 -- 45 C 1.407 40 C 1.396 78 H 0.959 42 C 0.102 50 6 C 3.989 -- 51 C 1.020 80 H 0.979 79 H 0.959 81 H 0.943 51 6 C 3.914 -- 52 O 1.802 50 C 1.020 53 C 1.012 52 8 O 2.042 -- 51 C 1.802 53 6 C 3.986 -- 62 C 1.405 54 C 1.373 51 C 1.012 54 6 C 3.979 -- 55 C 1.452 53 C 1.373 82 H 0.959 55 6 C 3.984 -- 54 C 1.452 56 C 1.397 83 H 0.961 56 6 C 3.878 -- 55 C 1.397 58 C 1.342 57 F 0.959 57 9 F 1.095 -- 56 C 0.959 58 6 C 3.985 -- 62 C 1.387 56 C 1.342 59 C 1.020 59 6 C 3.913 -- 60 O 1.794 58 C 1.020 61 C 0.966 60 8 O 2.080 -- 59 C 1.794 61 6 C 3.993 -- 3 N 1.032 59 C 0.966 84 H 0.934 85 H 0.921 62 6 C 3.980 -- 53 C 1.405 58 C 1.387 86 H 0.959 63 1 H 0.994 -- 24 C 0.981 64 1 H 0.990 -- 24 C 0.950 65 1 H 0.992 -- 24 C 0.947 66 1 H 0.993 -- 28 C 0.962 67 1 H 0.993 -- 29 C 0.963 68 1 H 0.992 -- 35 C 0.923 69 1 H 0.989 -- 35 C 0.931 70 1 H 0.994 -- 36 C 0.960 71 1 H 0.993 -- 37 C 0.963 72 1 H 0.991 -- 37 C 0.947 73 1 H 0.993 -- 37 C 0.980 74 1 H 0.993 -- 41 C 0.962 75 1 H 0.993 -- 42 C 0.964 76 1 H 0.998 -- 48 C 0.934 77 1 H 0.974 -- 48 C 0.675 2 Mo 0.268 78 1 H 0.995 -- 49 C 0.959 79 1 H 0.992 -- 50 C 0.959 80 1 H 0.993 -- 50 C 0.979 81 1 H 0.990 -- 50 C 0.943 82 1 H 0.990 -- 54 C 0.959 83 1 H 0.991 -- 55 C 0.961 84 1 H 0.994 -- 61 C 0.934 85 1 H 0.996 -- 61 C 0.921 86 1 H 0.993 -- 62 C 0.959 87 7 N 3.073 -- 88 N 1.469 2 Mo 1.229 88 7 N 3.533 -- 87 N 1.469 89 H 0.914 46 C 0.721 2 Mo 0.192 89 1 H 0.969 -- 88 N 0.914 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -2.077 -6.289 0.600 full: -2.737 -5.980 0.606 16.787 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 85.750 90.599 -131.478 24.147 -81.661 45.728 q+dip: 102.715 85.413 -143.552 14.133 -81.194 40.837 full: 98.808 84.451 -143.140 12.131 -83.546 44.333 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 802.6719469 center of mass at/Å : -4.2596078 1.8420461 4.7895779 moments of inertia/u·Å² : 0.6953667E+04 0.1262342E+05 0.1479239E+05 rotational constants/cm⁻¹ : 0.2424279E-02 0.1335425E-02 0.1139615E-02 * 83 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9089663 2 42 Mo 3 7 N 1.9368443 3 7 N 4 6 C 1.4393915 4 6 C 5 6 C 1.5292950 2 42 Mo 6 7 N 2.2173187 (max) 5 6 C 6 7 N 1.4752124 6 7 N 7 6 C 1.4692724 1 7 N 8 6 C 1.4366627 7 6 C 8 6 C 1.5304659 6 7 N 9 6 C 1.4845704 9 6 C 10 6 C 1.5285141 2 42 Mo 11 7 N 2.0797837 10 6 C 11 7 N 1.4376062 8 6 C 12 1 H 1.1013993 8 6 C 13 1 H 1.1046403 7 6 C 14 1 H 1.0934582 7 6 C 15 1 H 1.0980022 10 6 C 16 1 H 1.0990768 10 6 C 17 1 H 1.0998980 9 6 C 18 1 H 1.0922479 9 6 C 19 1 H 1.0926842 4 6 C 20 1 H 1.0986317 4 6 C 21 1 H 1.1054262 5 6 C 22 1 H 1.0916602 5 6 C 23 1 H 1.0967419 25 6 C 26 8 O 1.2145923 27 6 C 28 6 C 1.3960789 28 6 C 29 6 C 1.3843434 29 6 C 30 6 C 1.3784450 30 6 C 32 6 C 1.4068831 2 42 Mo 34 8 O 2.0056162 33 6 C 34 8 O 1.2565581 1 7 N 35 6 C 1.4373118 33 6 C 35 6 C 1.5064651 27 6 C 36 6 C 1.3869579 32 6 C 36 6 C 1.4022464 38 6 C 39 8 O 1.2154835 40 6 C 41 6 C 1.3950414 41 6 C 42 6 C 1.3802711 42 6 C 43 6 C 1.3859562 43 6 C 45 6 C 1.3881719 46 6 C 47 8 O 1.2883521 11 7 N 48 6 C 1.3898652 46 6 C 48 6 C 1.5613175 40 6 C 49 6 C 1.3912047 45 6 C 49 6 C 1.3900552 51 6 C 52 8 O 1.2145349 53 6 C 54 6 C 1.3954503 54 6 C 55 6 C 1.3816050 55 6 C 56 6 C 1.3846837 56 6 C 58 6 C 1.3955804 59 6 C 60 8 O 1.2142887 3 7 N 61 6 C 1.4294178 53 6 C 62 6 C 1.3897820 58 6 C 62 6 C 1.3948638 24 6 C 63 1 H 1.0867541 24 6 C 64 1 H 1.0877195 24 6 C 65 1 H 1.0873807 28 6 C 66 1 H 1.0764296 29 6 C 67 1 H 1.0789048 35 6 C 68 1 H 1.1065936 35 6 C 69 1 H 1.1021790 36 6 C 70 1 H 1.0781752 37 6 C 71 1 H 1.0863959 37 6 C 72 1 H 1.0881943 37 6 C 73 1 H 1.0869317 41 6 C 74 1 H 1.0771547 42 6 C 75 1 H 1.0791235 48 6 C 76 1 H 1.1043908 2 42 Mo 77 1 H 1.7496469 48 6 C 77 1 H 1.1680809 49 6 C 78 1 H 1.0817302 50 6 C 79 1 H 1.0865880 50 6 C 80 1 H 1.0870484 50 6 C 81 1 H 1.0882409 54 6 C 82 1 H 1.0773649 55 6 C 83 1 H 1.0788295 61 6 C 84 1 H 1.0999025 61 6 C 85 1 H 1.1002938 62 6 C 86 1 H 1.0807357 2 42 Mo 87 7 N 1.8658664 87 7 N 88 7 N 1.2539172 88 7 N 89 1 H 1.0202443 (min) * 9 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 36 1.0930280 1.1680809 1.0764296 6 C 6 C 23 1.4210295 1.5613175 1.3784450 1 H 7 N 1 1.0202443 1.0202443 1.0202443 6 C 7 N 9 1.4443678 1.4845704 1.3898652 7 N 7 N 1 1.2539172 1.2539172 1.2539172 6 C 8 O 6 1.2339683 1.2883521 1.2142887 1 H 42 Mo 1 1.7496469 1.7496469 1.7496469 7 N 42 Mo 5 2.0017559 2.2173187 1.8658664 8 O 42 Mo 1 2.0056162 2.0056162 2.0056162 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -9.76 10.30 15.26 19.35 27.91 31.05 eigval : 36.09 42.31 45.17 51.75 56.53 57.30 eigval : 75.16 75.83 83.85 92.81 96.53 101.05 eigval : 101.39 107.18 111.30 121.65 125.56 132.67 eigval : 156.41 161.56 163.28 176.75 187.81 191.50 eigval : 200.25 202.62 205.20 218.50 220.48 226.74 eigval : 230.31 242.29 247.23 257.42 268.34 274.14 eigval : 279.02 284.78 290.21 291.89 301.38 314.81 eigval : 319.78 324.97 325.91 329.91 334.47 337.29 eigval : 348.44 360.38 365.33 380.64 399.29 403.21 eigval : 411.59 423.92 431.95 437.99 439.17 445.03 eigval : 453.86 454.26 462.58 473.00 474.98 481.86 eigval : 496.01 501.01 507.93 511.62 517.00 522.23 eigval : 524.63 533.04 536.99 554.73 556.62 558.39 eigval : 565.00 567.35 580.33 586.93 609.35 614.22 eigval : 621.74 625.58 640.23 643.47 644.91 655.44 eigval : 672.70 679.29 687.03 701.57 702.49 715.69 eigval : 784.16 794.24 795.60 804.53 818.31 825.55 eigval : 832.99 843.51 857.12 868.89 870.40 874.77 eigval : 886.23 895.69 898.98 901.50 905.92 907.60 eigval : 916.30 919.55 928.84 944.62 955.50 968.42 eigval : 979.39 982.10 984.03 990.95 995.35 997.09 eigval : 1001.13 1009.25 1011.40 1014.09 1039.66 1051.65 eigval : 1055.09 1058.11 1072.55 1085.15 1097.65 1099.55 eigval : 1103.61 1109.41 1117.52 1120.15 1126.91 1140.00 eigval : 1143.17 1152.45 1159.16 1170.05 1173.87 1176.83 eigval : 1181.12 1187.64 1191.56 1196.59 1200.08 1206.77 eigval : 1209.41 1218.81 1221.10 1222.58 1230.58 1231.19 eigval : 1236.98 1239.78 1251.11 1252.14 1254.95 1261.12 eigval : 1266.14 1279.81 1286.14 1291.48 1303.12 1316.31 eigval : 1319.81 1322.85 1326.03 1327.08 1327.78 1333.67 eigval : 1337.59 1344.95 1353.47 1355.05 1358.46 1382.35 eigval : 1385.99 1388.34 1416.56 1426.14 1432.98 1439.66 eigval : 1441.22 1442.55 1443.09 1444.66 1445.24 1447.42 eigval : 1448.02 1449.86 1450.94 1458.04 1459.44 1463.23 eigval : 1472.69 1475.15 1490.37 1539.28 1560.81 1561.94 eigval : 1563.62 1568.83 1572.74 1671.95 1688.67 1695.44 eigval : 1699.14 1703.12 2172.23 2769.74 2784.11 2785.71 eigval : 2795.34 2837.44 2848.90 2852.27 2855.11 2869.46 eigval : 2885.13 2897.27 2902.97 2913.08 2955.54 2962.16 eigval : 2970.32 2984.03 3022.73 3023.22 3028.48 3036.55 eigval : 3042.93 3043.97 3056.08 3056.54 3058.10 3078.40 eigval : 3092.09 3098.45 3103.88 3107.55 3113.51 3119.80 eigval : 3121.52 3127.56 3150.80 reduced masses (amu) 1: 13.42 2: 18.78 3: 14.67 4: 22.74 5: 20.94 6: 21.09 7: 14.02 8: 14.35 9: 13.82 10: 14.29 11: 14.26 12: 13.48 13: 12.30 14: 12.82 15: 12.17 16: 13.84 17: 16.02 18: 16.74 19: 13.29 20: 17.33 21: 11.69 22: 14.85 23: 13.93 24: 16.13 25: 14.62 26: 13.09 27: 12.07 28: 15.87 29: 13.94 30: 12.28 31: 17.72 32: 12.17 33: 12.73 34: 21.81 35: 8.20 36: 13.54 37: 11.39 38: 3.49 39: 8.21 40: 11.21 41: 11.79 42: 18.62 43: 10.85 44: 17.40 45: 11.24 46: 16.57 47: 30.90 48: 12.86 49: 13.42 50: 12.35 51: 14.02 52: 14.41 53: 14.66 54: 11.96 55: 14.87 56: 13.82 57: 14.03 58: 13.44 59: 15.84 60: 17.66 61: 22.92 62: 19.27 63: 11.95 64: 9.64 65: 15.89 66: 15.20 67: 14.44 68: 16.55 69: 13.79 70: 10.37 71: 16.67 72: 12.88 73: 11.65 74: 11.54 75: 12.04 76: 10.44 77: 13.12 78: 12.31 79: 14.15 80: 12.28 81: 14.79 82: 11.53 83: 12.68 84: 11.64 85: 12.66 86: 13.99 87: 13.00 88: 15.51 89: 13.47 90: 11.91 91: 12.39 92: 12.14 93: 16.36 94: 11.55 95: 9.49 96: 10.26 97: 11.02 98: 10.28 99: 11.00 100: 11.59 101: 11.64 102: 11.67 103: 11.02 104: 10.95 105: 11.47 106: 12.46 107: 12.23 108: 12.24 109: 10.73 110: 7.86 111: 12.45 112: 11.70 113: 4.18 114: 4.22 115: 4.21 116: 9.27 117: 8.43 118: 11.66 119: 4.20 120: 5.78 121: 10.66 122: 4.30 123: 3.05 124: 3.57 125: 4.33 126: 6.24 127: 6.15 128: 6.29 129: 6.80 130: 7.94 131: 9.87 132: 8.20 133: 7.30 134: 6.43 135: 6.28 136: 7.59 137: 8.30 138: 6.69 139: 7.77 140: 8.28 141: 8.71 142: 8.64 143: 7.14 144: 7.41 145: 7.51 146: 9.68 147: 9.28 148: 9.60 149: 6.47 150: 6.56 151: 6.43 152: 5.73 153: 7.48 154: 9.67 155: 5.97 156: 4.15 157: 8.06 158: 5.07 159: 4.32 160: 5.93 161: 7.35 162: 7.54 163: 7.10 164: 5.08 165: 6.89 166: 6.16 167: 7.17 168: 7.35 169: 5.28 170: 4.79 171: 5.17 172: 4.65 173: 4.90 174: 5.52 175: 5.40 176: 6.39 177: 7.15 178: 8.73 179: 9.48 180: 7.32 181: 7.59 182: 5.35 183: 4.27 184: 9.24 185: 8.54 186: 6.54 187: 7.11 188: 4.15 189: 11.90 190: 5.34 191: 11.97 192: 11.88 193: 4.03 194: 4.23 195: 3.30 196: 3.32 197: 3.25 198: 10.62 199: 10.65 200: 10.81 201: 3.01 202: 3.57 203: 7.75 204: 3.07 205: 3.55 206: 2.72 207: 2.00 208: 2.70 209: 2.73 210: 7.10 211: 1.99 212: 1.97 213: 3.65 214: 8.46 215: 9.35 216: 2.43 217: 11.14 218: 3.29 219: 1.88 220: 11.50 221: 11.74 222: 11.71 223: 11.72 224: 11.71 225: 11.68 226: 1.62 227: 13.34 228: 13.33 229: 13.33 230: 13.31 231: 1.62 232: 1.82 233: 1.70 234: 1.75 235: 1.87 236: 1.57 237: 1.89 238: 1.94 239: 1.54 240: 1.48 241: 1.65 242: 1.51 243: 1.73 244: 1.73 245: 1.78 246: 1.73 247: 1.74 248: 1.74 249: 1.78 250: 1.77 251: 1.78 252: 1.56 253: 1.56 254: 1.58 255: 1.84 256: 1.82 257: 1.83 258: 1.81 259: 1.82 260: 1.82 261: 1.82 262: 1.81 263: 1.82 264: 1.86 265: 1.87 266: 1.86 267: 1.76 IR intensities (km·mol⁻¹) 1: 3.82 2: 4.79 3: 4.26 4: 13.18 5: 10.32 6: 2.26 7: 52.96 8: 0.29 9: 12.09 10: 12.51 11: 31.84 12: 17.37 13: 1.69 14: 1.07 15: 8.64 16: 2.36 17: 3.14 18: 3.05 19: 5.24 20: 15.60 21: 7.83 22: 2.11 23: 13.40 24: 3.65 25: 4.36 26: 22.82 27: 9.47 28: 5.28 29: 4.72 30: 2.11 31: 6.31 32: 30.07 33: 3.50 34: 44.29 35: 4.58 36: 18.53 37: 4.53 38: 8.19 39: 18.28 40: 19.21 41: 39.41 42: 1.93 43: 34.92 44: 33.99 45: 86.32 46: 1.78 47: 19.21 48: 15.38 49: 59.08 50: 12.12 51: 83.43 52: 74.52 53: 18.75 54: 9.50 55: 9.20 56: 5.35 57: 0.91 58: 10.80 59: 57.14 60: 28.37 61: 71.43 62:117.46 63: 0.68 64: 1.68 65: 40.82 66: 10.59 67: 8.66 68: 12.48 69: 29.97 70: 3.11 71: 22.74 72: 11.39 73: 20.79 74: 4.40 75: 10.34 76: 5.84 77: 23.24 78: 15.65 79: 12.12 80: 13.03 81: 10.73 82: 26.29 83: 16.71 84: 17.75 85: 33.29 86: 38.04 87: 62.45 88: 82.94 89: 22.15 90: 57.18 91: 47.10 92: 38.90 93: 35.69 94: 16.35 95: 7.52 96: 4.06 97: 73.47 98: 0.12 99: 24.59 100: 8.23 101: 28.34 102:149.67 103: 17.16 104: 18.79 105: 54.61 106: 9.04 107: 10.33 108: 18.98 109: 21.86 110: 33.90 111: 14.73 112: 48.40 113: 50.89 114: 42.19 115: 53.27 116: 8.69 117: 44.06 118: 9.84 119: 5.86 120: 59.98 121: 19.13 122: 33.31 123: 2.32 124: 3.75 125: 15.06 126: 7.91 127: 8.37 128: 34.06 129: 2.94 130: 48.58 131: 7.99 132: 54.29 133: 32.82 134:199.58 135: 23.13 136: 3.58 137: 75.81 138: 55.67 139:103.84 140: 34.08 141: 19.59 142: 68.39 143: 3.33 144: 24.59 145: 28.92 146:142.25 147: 28.88 148:127.56 149: 6.19 150: 92.34 151:109.05 152: 65.07 153:353.50 154:120.08 155: 57.99 156: 4.41 157: 30.73 158: 24.74 159: 24.31 160: 71.23 161:449.53 162: 17.38 163: 21.56 164: 23.92 165: 55.89 166: 26.48 167: 35.36 168: 76.38 169: 48.28 170:108.73 171: 17.09 172: 19.23 173: 14.35 174:655.96 175: 24.95 176: 48.29 177:241.73 178:234.15 179:420.33 180: 77.11 181:298.49 182: 23.03 183:122.61 184: 7.09 185:268.30 186:324.42 187: 80.95 188: 7.73 189: 3.25 190: 52.79 191: 3.46 192: 3.36 193: 2.21 194: 6.62 195: 88.70 196: 59.48 197: 91.84 198: 7.12 199: 35.81 200: 16.30 201:222.05 202:420.42 203:485.76 204: 74.82 205: 1.65 206: 26.24 207: 10.14 208: 5.29 209: 22.20 210: 40.58 211: 21.18 212: 9.21 213: 2.31 214: 12.34 215: 24.39 216: 47.92 217:178.06 218:100.36 219: 2.05 220: 63.54 221: 40.05 222: 98.41 223: 91.12 224:100.89 225: 37.55 226: 10.18 227:153.76 228:418.18 229:****** 230: 43.91 231:105.97 232: 99.60 233:116.64 234:104.93 235:277.03 236:185.17 237:133.35 238: 32.44 239:148.23 240: 63.47 241:116.30 242: 0.33 243:167.90 244:172.55 245:100.49 246: 9.34 247: 16.15 248: 3.54 249: 14.51 250: 20.14 251:179.39 252: 10.72 253: 74.44 254: 39.72 255: 80.78 256: 71.53 257:163.19 258: 95.57 259: 15.59 260: 28.38 261: 18.31 262: 27.58 263: 27.77 264: 46.31 265: 4.46 266: 18.44 267:316.88 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 9.7552433655111273 ................................................... : SETUP : :.................................................: : # frequencies 261 : : # 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 9.76 -2.40317 ( 0.14%) -1.54063 ( 99.86%) -1.54188 2 10.30 -2.37111 ( 0.18%) -1.52460 ( 99.82%) -1.52612 3 15.26 -2.13799 ( 0.86%) -1.40802 ( 99.14%) -1.41430 4 19.35 -1.99752 ( 2.19%) -1.33775 ( 97.81%) -1.35222 5 27.91 -1.78080 ( 8.85%) -1.22928 ( 91.15%) -1.27807 6 31.05 -1.71773 ( 12.94%) -1.19769 ( 87.06%) -1.26500 7 36.09 -1.62880 ( 21.34%) -1.15313 ( 78.66%) -1.25466 8 42.31 -1.53486 ( 33.89%) -1.10602 ( 66.11%) -1.25136 9 45.17 -1.49618 ( 39.99%) -1.08661 ( 60.01%) -1.25038 10 51.75 -1.41600 ( 53.44%) -1.04634 ( 46.56%) -1.24388 11 56.53 -1.36392 ( 62.04%) -1.02015 ( 37.96%) -1.23344 12 57.30 -1.35604 ( 63.29%) -1.01619 ( 36.71%) -1.23130 13 75.16 -1.19661 ( 83.62%) -0.93580 ( 16.38%) -1.15390 14 75.83 -1.19138 ( 84.11%) -0.93315 ( 15.89%) -1.15034 15 83.85 -1.13256 ( 88.78%) -0.90338 ( 11.22%) -1.10684 16 92.81 -1.07330 ( 92.23%) -0.87330 ( 7.77%) -1.05777 17 96.53 -1.05044 ( 93.28%) -0.86167 ( 6.72%) -1.03777 18 101.05 -1.02384 ( 94.34%) -0.84812 ( 5.66%) -1.01391 19 101.39 -1.02188 ( 94.42%) -0.84711 ( 5.58%) -1.01212 20 107.18 -0.98965 ( 95.48%) -0.83066 ( 4.52%) -0.98246 21 111.30 -0.96783 ( 96.09%) -0.81949 ( 3.91%) -0.96203 22 121.65 -0.91650 ( 97.23%) -0.79315 ( 2.77%) -0.91308 23 125.56 -0.89831 ( 97.55%) -0.78378 ( 2.45%) -0.89550 24 132.67 -0.86669 ( 98.02%) -0.76745 ( 1.98%) -0.86473 25 156.41 -0.77301 ( 98.97%) -0.71869 ( 1.03%) -0.77245 26 161.56 -0.75475 ( 99.09%) -0.70910 ( 0.91%) -0.75433 27 163.28 -0.74880 ( 99.13%) -0.70597 ( 0.87%) -0.74842 28 176.75 -0.70436 ( 99.36%) -0.68247 ( 0.64%) -0.70422 29 187.81 -0.67065 ( 99.50%) -0.66451 ( 0.50%) -0.67062 30 191.50 -0.65987 ( 99.54%) -0.65873 ( 0.46%) -0.65987 31 200.25 -0.63528 ( 99.61%) -0.64549 ( 0.39%) -0.63532 32 202.62 -0.62885 ( 99.63%) -0.64202 ( 0.37%) -0.62890 33 205.20 -0.62194 ( 99.65%) -0.63827 ( 0.35%) -0.62199 34 218.50 -0.58780 ( 99.73%) -0.61966 ( 0.27%) -0.58789 35 220.48 -0.58292 ( 99.74%) -0.61699 ( 0.26%) -0.58301 36 226.74 -0.56787 ( 99.76%) -0.60870 ( 0.24%) -0.56796 37 230.31 -0.55948 ( 99.78%) -0.60406 ( 0.22%) -0.55958 38 242.29 -0.53249 ( 99.82%) -0.58904 ( 0.18%) -0.53259 39 247.23 -0.52183 ( 99.83%) -0.58307 ( 0.17%) -0.52194 40 257.42 -0.50066 ( 99.86%) -0.57110 ( 0.14%) -0.50076 41 268.34 -0.47909 ( 99.88%) -0.55880 ( 0.12%) -0.47919 42 274.14 -0.46809 ( 99.89%) -0.55246 ( 0.11%) -0.46818 43 279.02 -0.45906 ( 99.90%) -0.54724 ( 0.10%) -0.45915 44 284.78 -0.44866 ( 99.91%) -0.54118 ( 0.09%) -0.44874 45 290.21 -0.43909 ( 99.91%) -0.53558 ( 0.09%) -0.43918 46 291.89 -0.43618 ( 99.91%) -0.53387 ( 0.09%) -0.43627 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.658E+23 29489.313 177.349 184.742 ROT 0.870E+08 888.752 2.981 39.312 INT 0.573E+31 30378.065 180.330 224.054 TR 0.220E+29 1481.254 4.968 45.905 TOT 31859.3194 185.2983 269.9590 1129.5085 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.507711E-01 0.714598E+00 0.128266E+00 0.586332E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -153.713265590251 Eh :: ::.................................................:: :: total energy -154.299597288682 Eh :: :: zero point energy 0.663826883752 Eh :: :: G(RRHO) w/o ZPVE -0.077495185320 Eh :: :: G(RRHO) contrib. 0.586331698432 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -154.299597288682 Eh | | TOTAL ENTHALPY -153.584999347737 Eh | | TOTAL FREE ENERGY -153.713265590251 Eh | | GRADIENT NORM 0.000314922330 Eh/α | | HOMO-LUMO GAP 0.399356034684 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -6- hessian_numhess: Hessian element 263 92 is not symmetric: -8.648581E-03 1.402973E-03 -5- hessian_numhess: Hessian element 260 92 is not symmetric: 9.586271E-03 -2.647809E-03 -4- hessian_numhess: Hessian element 101 92 is not symmetric: 9.638369E-03 -6.309713E-04 -3- hessian_numhess: Hessian element 92 263 is not symmetric: 1.402973E-03 -8.648581E-03 -2- hessian_numhess: Hessian element 92 260 is not symmetric: -2.647809E-03 9.586271E-03 -1- hessian_numhess: Hessian element 92 101 is not symmetric: -6.309713E-04 9.638369E-03 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:39.895 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 39.481 sec * cpu-time: 0 d, 0 h, 7 min, 45.731 sec * ratio c/w: 11.796 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.288 sec * cpu-time: 0 d, 0 h, 0 min, 3.411 sec * ratio c/w: 11.829 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 19.803 sec * cpu-time: 0 d, 0 h, 3 min, 57.474 sec * ratio c/w: 11.992 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 19.136 sec * cpu-time: 0 d, 0 h, 3 min, 42.269 sec * ratio c/w: 11.615 speedup