----------------------------------------------------------- | ===================== | | 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 12:35:05.500 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 255 : : # atomic orbitals 254 : : # shells 148 : : # electrons 262 : : 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 -141.2773775 -0.141277E+03 0.566E+00 1.47 0.0 T 2 -140.0477019 0.122968E+01 0.511E+00 0.13 1.0 T 3 -142.5853081 -0.253761E+01 0.256E+00 1.21 1.0 T 4 -142.7125713 -0.127263E+00 0.322E+00 1.01 1.0 T 5 -142.6970558 0.155155E-01 0.172E+00 0.30 1.0 T 6 -142.7466299 -0.495741E-01 0.988E-01 0.56 1.0 T 7 -141.9239345 0.822695E+00 0.254E+00 0.09 1.0 T 8 -142.7700735 -0.846139E+00 0.326E-01 0.62 1.0 T 9 -142.7721628 -0.208933E-02 0.281E-01 0.57 1.0 T 10 -142.7724033 -0.240531E-03 0.245E-01 0.49 1.0 T 11 -142.7737538 -0.135045E-02 0.205E-01 0.42 1.0 T 12 -142.7751467 -0.139293E-02 0.157E-01 0.32 1.0 T 13 -142.7768699 -0.172314E-02 0.975E-02 0.22 1.0 T 14 -142.7759842 0.885659E-03 0.121E-01 0.12 1.0 T 15 -142.7775244 -0.154023E-02 0.668E-02 0.19 1.0 T 16 -142.7781649 -0.640437E-03 0.470E-03 0.16 2.2 T 17 -142.7781176 0.472623E-04 0.181E-02 0.15 1.0 T 18 -142.7781644 -0.468110E-04 0.359E-03 0.16 2.8 T 19 -142.7781653 -0.866106E-06 0.237E-03 0.16 4.3 T 20 -142.7781591 0.620352E-05 0.686E-03 0.15 1.5 T 21 -142.7781659 -0.681855E-05 0.111E-03 0.16 9.2 T 22 -142.7781658 0.528135E-07 0.124E-03 0.16 8.2 T 23 -142.7781661 -0.217871E-06 0.288E-04 0.16 35.4 T 24 -142.7781661 -0.636041E-08 0.195E-04 0.16 52.4 T *** convergence criteria satisfied after 24 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6814835 -18.5441 ... ... ... ... 125 2.0000 -0.3641797 -9.9098 126 2.0000 -0.3625763 -9.8662 127 2.0000 -0.3592262 -9.7750 128 2.0000 -0.3458731 -9.4117 129 2.0000 -0.3388583 -9.2208 130 2.0000 -0.3342509 -9.0954 131 1.9001 -0.2952230 -8.0334 (HOMO) 132 0.0848 -0.2894640 -7.8767 (LUMO) 133 0.0151 -0.2877897 -7.8312 134 0.0000 -0.2796703 -7.6102 135 -0.2553553 -6.9486 136 -0.2538658 -6.9080 ... ... ... 254 1.2837433 34.9324 ------------------------------------------------------------- HL-Gap 0.0057590 Eh 0.1567 eV Fermi-level -0.2924251 Eh -7.9573 eV SCC (total) 0 d, 0 h, 0 min, 0.233 sec SCC setup ... 0 min, 0.002 sec ( 0.949%) Dispersion ... 0 min, 0.002 sec ( 0.787%) classical contributions ... 0 min, 0.000 sec ( 0.122%) integral evaluation ... 0 min, 0.014 sec ( 6.211%) iterations ... 0 min, 0.183 sec ( 78.577%) molecular gradient ... 0 min, 0.030 sec ( 12.941%) printout ... 0 min, 0.001 sec ( 0.401%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -140.820821605476 Eh :: :: total w/o Gsasa/hb -140.772820140875 Eh :: :: gradient norm 0.111420931466 Eh/a0 :: :: HOMO-LUMO gap 0.156709697538 eV :: ::.................................................:: :: SCC energy -142.778166068780 Eh :: :: -> isotropic ES 0.159475152989 Eh :: :: -> anisotropic ES 0.027403240480 Eh :: :: -> anisotropic XC 0.118404147513 Eh :: :: -> dispersion -0.132311946713 Eh :: :: -> Gsolv -0.065715086452 Eh :: :: -> Gelec -0.017713621851 Eh :: :: -> Gsasa -0.052525344473 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.951867007251 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000095 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 288 : : ANC micro-cycles 20 : : degrees of freedom 282 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9787561304973023E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010067 0.010085 0.010120 0.010166 0.010284 0.010351 0.010389 0.010530 0.010574 0.010724 0.010884 Highest eigenvalues 2.062868 2.069625 2.070946 2.126279 2.127953 2.130121 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -142.7781661 -0.142778E+03 0.268E-05 0.16 0.0 T 2 -142.7781661 0.873499E-08 0.250E-04 0.16 40.9 T 3 -142.7781661 -0.882690E-08 0.825E-06 0.16 1237.1 T SCC iter. ... 0 min, 0.024 sec gradient ... 0 min, 0.030 sec * total energy : -140.8208216 Eh change -0.5626305E-08 Eh gradient norm : 0.1114240 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3335902 α lambda -0.2071891E-01 maximum displ.: 0.0825008 α in ANC's #151, #150, #162, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -142.8687787 -0.142869E+03 0.195E-01 0.16 0.0 T 2 -142.8667018 0.207698E-02 0.268E-01 0.19 1.0 T 3 -142.8157499 0.509518E-01 0.623E-01 0.05 1.0 T 4 -142.8678660 -0.521161E-01 0.124E-01 0.22 1.0 T 5 -142.8692222 -0.135613E-02 0.599E-02 0.16 1.0 T 6 -142.8691534 0.687881E-04 0.344E-02 0.17 1.0 T 7 -142.8692536 -0.100214E-03 0.106E-02 0.16 1.0 T 8 -142.8692641 -0.104929E-04 0.562E-03 0.15 1.8 T 9 -142.8692629 0.117478E-05 0.546E-03 0.15 1.9 T 10 -142.8692645 -0.157817E-05 0.374E-03 0.15 2.7 T 11 -142.8692655 -0.100527E-05 0.260E-03 0.15 3.9 T 12 -142.8692661 -0.655733E-06 0.149E-03 0.15 6.8 T 13 -142.8692664 -0.239087E-06 0.791E-04 0.15 12.9 T 14 -142.8692664 -0.617105E-07 0.414E-04 0.15 24.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.030 sec * total energy : -140.8341176 Eh change -0.1329601E-01 Eh gradient norm : 0.0273339 Eh/α predicted -0.1151428E-01 ( -13.40%) displ. norm : 0.3513264 α lambda -0.4697349E-02 maximum displ.: 0.1299807 α in ANC's #55, #19, #20, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -142.9159190 -0.142916E+03 0.106E-01 0.14 0.0 T 2 -142.9150179 0.901153E-03 0.155E-01 0.19 1.0 T 3 -142.9093165 0.570139E-02 0.217E-01 0.10 1.0 T 4 -142.9156638 -0.634728E-02 0.820E-02 0.18 1.0 T 5 -142.9160723 -0.408571E-03 0.416E-02 0.16 1.0 T 6 -142.9161886 -0.116255E-03 0.213E-02 0.15 1.0 T 7 -142.9162074 -0.187774E-04 0.564E-03 0.15 1.8 T 8 -142.9162106 -0.319762E-05 0.283E-03 0.15 3.6 T 9 -142.9162108 -0.250438E-06 0.145E-03 0.15 7.0 T 10 -142.9162109 -0.275142E-07 0.102E-03 0.15 10.0 T 11 -142.9162109 -0.513404E-07 0.498E-04 0.15 20.5 T 12 -142.9162109 -0.160257E-07 0.284E-04 0.15 35.9 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.030 sec * total energy : -140.8370938 Eh change -0.2976198E-02 Eh gradient norm : 0.0092974 Eh/α predicted -0.2638575E-02 ( -11.34%) displ. norm : 0.3157300 α lambda -0.1408420E-02 maximum displ.: 0.1489896 α in ANC's #19, #20, #34, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -142.9242566 -0.142924E+03 0.118E-01 0.12 0.0 T 2 -142.9156062 0.865035E-02 0.336E-01 0.51 1.0 T 3 -142.9215218 -0.591551E-02 0.193E-01 0.32 1.0 T 4 -142.9250149 -0.349312E-02 0.893E-02 0.19 1.0 T 5 -142.9259476 -0.932709E-03 0.290E-02 0.14 1.0 T 6 -142.9259985 -0.509368E-04 0.241E-02 0.15 1.0 T 7 -142.9260006 -0.210400E-05 0.132E-02 0.14 1.0 T 8 -142.9260215 -0.208908E-04 0.453E-03 0.15 2.3 T 9 -142.9260145 0.703762E-05 0.758E-03 0.15 1.3 T 10 -142.9260226 -0.810082E-05 0.163E-03 0.15 6.3 T 11 -142.9260228 -0.251558E-06 0.668E-04 0.15 15.3 T 12 -142.9260229 -0.264893E-07 0.201E-04 0.15 50.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.030 sec * total energy : -140.8381192 Eh change -0.1025426E-02 Eh gradient norm : 0.0087816 Eh/α predicted -0.7744922E-03 ( -24.47%) displ. norm : 0.3681910 α lambda -0.9486007E-03 maximum displ.: 0.1842972 α in ANC's #19, #20, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -142.9249611 -0.142925E+03 0.750E-02 0.13 0.0 T 2 -142.9198341 0.512702E-02 0.201E-01 0.32 1.0 T 3 -142.9251707 -0.533653E-02 0.100E-01 0.15 1.0 T 4 -142.9253253 -0.154696E-03 0.234E-02 0.15 1.0 T 5 -142.9253236 0.171069E-05 0.212E-02 0.14 1.0 T 6 -142.9253358 -0.121209E-04 0.137E-02 0.15 1.0 T 7 -142.9253328 0.300160E-05 0.688E-03 0.14 1.5 T 8 -142.9253382 -0.548631E-05 0.313E-03 0.15 3.3 T 9 -142.9253393 -0.109971E-05 0.980E-04 0.15 10.4 T 10 -142.9253394 -0.185155E-07 0.785E-04 0.15 13.0 T 11 -142.9253393 0.434404E-07 0.820E-04 0.15 12.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.030 sec * total energy : -140.8387702 Eh change -0.6509598E-03 Eh gradient norm : 0.0050602 Eh/α predicted -0.5386017E-03 ( -17.26%) displ. norm : 0.3063256 α lambda -0.4486579E-03 maximum displ.: 0.1481097 α in ANC's #19, #11, #20, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -142.9228889 -0.142923E+03 0.481E-02 0.14 0.0 T 2 -142.9210957 0.179322E-02 0.123E-01 0.20 1.0 T 3 -142.9180404 0.305525E-02 0.189E-01 0.10 1.0 T 4 -142.9227702 -0.472981E-02 0.369E-02 0.16 1.0 T 5 -142.9228478 -0.775895E-04 0.275E-02 0.14 1.0 T 6 -142.9229159 -0.681054E-04 0.884E-03 0.15 1.2 T 7 -142.9229248 -0.886965E-05 0.384E-03 0.15 2.7 T 8 -142.9229254 -0.617995E-06 0.206E-03 0.15 4.9 T 9 -142.9229259 -0.492606E-06 0.505E-04 0.15 20.2 T 10 -142.9229259 -0.193501E-07 0.292E-04 0.15 35.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -140.8390972 Eh change -0.3270046E-03 Eh gradient norm : 0.0039617 Eh/α predicted -0.2453820E-03 ( -24.96%) displ. norm : 0.3094657 α lambda -0.3431941E-03 maximum displ.: 0.1388161 α in ANC's #11, #19, #12, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -142.9213315 -0.142921E+03 0.580E-02 0.16 0.0 T 2 -142.8585735 0.627580E-01 0.647E-01 0.05 1.0 T 3 -142.9208764 -0.623029E-01 0.874E-02 0.17 1.0 T 4 -142.9214132 -0.536768E-03 0.257E-02 0.15 1.0 T 5 -142.9214101 0.308173E-05 0.266E-02 0.14 1.0 T 6 -142.9214500 -0.399285E-04 0.507E-03 0.15 2.0 T 7 -142.9214509 -0.923231E-06 0.380E-03 0.15 2.7 T 8 -142.9214509 0.980674E-08 0.249E-03 0.15 4.1 T 9 -142.9214511 -0.167626E-06 0.198E-03 0.15 5.2 T 10 -142.9214514 -0.349936E-06 0.123E-03 0.15 8.3 T 11 -142.9214515 -0.109767E-06 0.827E-04 0.15 12.3 T 12 -142.9214516 -0.827036E-07 0.363E-04 0.15 28.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.030 sec * total energy : -140.8393533 Eh change -0.2560562E-03 Eh gradient norm : 0.0041934 Eh/α predicted -0.1880318E-03 ( -26.57%) displ. norm : 0.3137427 α lambda -0.2801637E-03 maximum displ.: 0.1436542 α in ANC's #11, #12, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -142.9214526 -0.142921E+03 0.645E-02 0.16 0.0 T 2 -142.7917572 0.129695E+00 0.926E-01 0.02 1.0 T 3 -142.9211923 -0.129435E+00 0.886E-02 0.17 1.0 T 4 -142.9215824 -0.390040E-03 0.303E-02 0.16 1.0 T 5 -142.9216277 -0.453111E-04 0.254E-02 0.14 1.0 T 6 -142.9216465 -0.188379E-04 0.558E-03 0.15 1.8 T 7 -142.9216469 -0.360114E-06 0.366E-03 0.15 2.8 T 8 -142.9216469 -0.465758E-07 0.223E-03 0.15 4.6 T 9 -142.9216468 0.909978E-07 0.198E-03 0.15 5.1 T 10 -142.9216470 -0.189994E-06 0.158E-03 0.15 6.5 T 11 -142.9216472 -0.133799E-06 0.123E-03 0.15 8.3 T 12 -142.9216473 -0.158688E-06 0.669E-04 0.15 15.3 T 13 -142.9216474 -0.518525E-07 0.302E-04 0.15 33.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.030 sec * total energy : -140.8395625 Eh change -0.2092745E-03 Eh gradient norm : 0.0038849 Eh/α predicted -0.1538712E-03 ( -26.47%) displ. norm : 0.3117561 α lambda -0.2268965E-03 maximum displ.: 0.1409092 α in ANC's #11, #12, #5, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -142.9227692 -0.142923E+03 0.596E-02 0.16 0.0 T 2 -142.8250899 0.976793E-01 0.803E-01 0.03 1.0 T 3 -142.9225908 -0.975009E-01 0.766E-02 0.17 1.0 T 4 -142.9228906 -0.299786E-03 0.278E-02 0.16 1.0 T 5 -142.9229103 -0.197210E-04 0.247E-02 0.15 1.0 T 6 -142.9229356 -0.252427E-04 0.488E-03 0.15 2.1 T 7 -142.9229357 -0.139342E-06 0.316E-03 0.15 3.2 T 8 -142.9229357 -0.272817E-07 0.203E-03 0.15 5.0 T 9 -142.9229357 0.380732E-07 0.175E-03 0.15 5.8 T 10 -142.9229358 -0.137349E-06 0.141E-03 0.15 7.3 T 11 -142.9229360 -0.116822E-06 0.106E-03 0.15 9.6 T 12 -142.9229361 -0.113239E-06 0.603E-04 0.15 16.9 T 13 -142.9229361 -0.429081E-07 0.257E-04 0.15 39.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.030 sec * total energy : -140.8397369 Eh change -0.1743694E-03 Eh gradient norm : 0.0033067 Eh/α predicted -0.1244757E-03 ( -28.61%) displ. norm : 0.3451051 α lambda -0.2208845E-03 maximum displ.: 0.1501501 α in ANC's #11, #12, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -142.9242502 -0.142924E+03 0.555E-02 0.16 0.0 T 2 -142.8922518 0.319985E-01 0.462E-01 0.07 1.0 T 3 -142.9238189 -0.315672E-01 0.785E-02 0.18 1.0 T 4 -142.9242868 -0.467862E-03 0.304E-02 0.16 1.0 T 5 -142.9242962 -0.940560E-05 0.272E-02 0.15 1.0 T 6 -142.9243372 -0.409523E-04 0.626E-03 0.15 1.6 T 7 -142.9243388 -0.161165E-05 0.451E-03 0.15 2.3 T 8 -142.9243396 -0.808045E-06 0.321E-03 0.15 3.2 T 9 -142.9243404 -0.827801E-06 0.195E-03 0.15 5.2 T 10 -142.9243408 -0.347853E-06 0.115E-03 0.15 8.8 T 11 -142.9243409 -0.123866E-06 0.657E-04 0.15 15.5 T 12 -142.9243409 -0.502060E-07 0.259E-04 0.15 39.4 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.030 sec * total energy : -140.8399101 Eh change -0.1732056E-03 Eh gradient norm : 0.0030325 Eh/α predicted -0.1235990E-03 ( -28.64%) displ. norm : 0.3883918 α lambda -0.2220405E-03 maximum displ.: 0.1619539 α in ANC's #11, #12, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -142.9249977 -0.142925E+03 0.528E-02 0.16 0.0 T 2 -142.9235012 0.149650E-02 0.118E-01 0.12 1.0 T 3 -142.9232890 0.212163E-03 0.118E-01 0.21 1.0 T 4 -142.9249853 -0.169633E-02 0.314E-02 0.16 1.0 T 5 -142.9245183 0.467014E-03 0.574E-02 0.14 1.0 T 6 -142.9249759 -0.457603E-03 0.166E-02 0.16 1.0 T 7 -142.9250050 -0.290556E-04 0.862E-03 0.16 1.2 T 8 -142.9250145 -0.952098E-05 0.304E-03 0.16 3.4 T 9 -142.9250152 -0.758664E-06 0.136E-03 0.15 7.5 T 10 -142.9250155 -0.272944E-06 0.504E-04 0.15 20.2 T 11 -142.9250155 -0.147789E-07 0.192E-04 0.15 53.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -140.8400817 Eh change -0.1715486E-03 Eh gradient norm : 0.0031814 Eh/α predicted -0.1277689E-03 ( -25.52%) displ. norm : 0.3849578 α lambda -0.1886040E-03 maximum displ.: 0.1595777 α in ANC's #5, #11, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -142.9247870 -0.142925E+03 0.474E-02 0.15 0.0 T 2 -142.9247394 0.476258E-04 0.521E-02 0.16 1.0 T 3 -142.9237701 0.969317E-03 0.850E-02 0.13 1.0 T 4 -142.9244031 -0.632971E-03 0.608E-02 0.18 1.0 T 5 -142.9247013 -0.298209E-03 0.268E-02 0.17 1.0 T 6 -142.9247865 -0.852097E-04 0.794E-03 0.16 1.3 T 7 -142.9247909 -0.444679E-05 0.523E-03 0.16 2.0 T 8 -142.9247948 -0.383687E-05 0.841E-04 0.16 12.1 T 9 -142.9247948 0.194473E-07 0.767E-04 0.15 13.3 T 10 -142.9247948 -0.802656E-07 0.200E-04 0.15 51.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.030 sec * total energy : -140.8402245 Eh change -0.1428527E-03 Eh gradient norm : 0.0030413 Eh/α predicted -0.1082817E-03 ( -24.20%) displ. norm : 0.3569238 α lambda -0.1510186E-03 maximum displ.: 0.1508577 α in ANC's #5, #11, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -142.9243002 -0.142924E+03 0.420E-02 0.15 0.0 T 2 -142.9233340 0.966179E-03 0.888E-02 0.20 1.0 T 3 -142.9223270 0.100698E-02 0.124E-01 0.12 1.0 T 4 -142.9242822 -0.195521E-02 0.271E-02 0.16 1.0 T 5 -142.9242761 0.615178E-05 0.210E-02 0.15 1.0 T 6 -142.9243103 -0.342507E-04 0.885E-03 0.16 1.2 T 7 -142.9243215 -0.111787E-04 0.260E-03 0.16 3.9 T 8 -142.9243221 -0.540909E-06 0.952E-04 0.16 10.7 T 9 -142.9243221 -0.600937E-07 0.350E-04 0.15 29.2 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.030 sec * total energy : -140.8403422 Eh change -0.1177170E-03 Eh gradient norm : 0.0026709 Eh/α predicted -0.8513025E-04 ( -27.68%) displ. norm : 0.3752673 α lambda -0.1539272E-03 maximum displ.: 0.1581014 α in ANC's #5, #1, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -142.9238309 -0.142924E+03 0.411E-02 0.15 0.0 T 2 -142.9232568 0.574047E-03 0.723E-02 0.18 1.0 T 3 -142.9205042 0.275262E-02 0.154E-01 0.11 1.0 T 4 -142.9237972 -0.329298E-02 0.279E-02 0.16 1.0 T 5 -142.9238423 -0.450732E-04 0.115E-02 0.15 1.0 T 6 -142.9238316 0.106690E-04 0.899E-03 0.16 1.1 T 7 -142.9238436 -0.120396E-04 0.182E-03 0.15 5.6 T 8 -142.9238437 -0.101061E-06 0.131E-03 0.15 7.8 T 9 -142.9238439 -0.180731E-06 0.275E-04 0.15 37.1 T 10 -142.9238439 0.341603E-08 0.249E-04 0.15 40.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -140.8404663 Eh change -0.1240397E-03 Eh gradient norm : 0.0026928 Eh/α predicted -0.8780683E-04 ( -29.21%) displ. norm : 0.4423081 α lambda -0.1884346E-03 maximum displ.: 0.1812723 α in ANC's #5, #1, #11, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -142.9234033 -0.142923E+03 0.490E-02 0.15 0.0 T 2 -142.9228670 0.536359E-03 0.769E-02 0.18 1.0 T 3 -142.9173358 0.553116E-02 0.205E-01 0.10 1.0 T 4 -142.9232918 -0.595603E-02 0.380E-02 0.17 1.0 T 5 -142.9234138 -0.121964E-03 0.130E-02 0.15 1.0 T 6 -142.9233935 0.203348E-04 0.122E-02 0.16 1.0 T 7 -142.9234152 -0.217230E-04 0.307E-03 0.15 3.3 T 8 -142.9234157 -0.455817E-06 0.216E-03 0.15 4.7 T 9 -142.9234162 -0.544833E-06 0.452E-04 0.15 22.6 T 10 -142.9234162 -0.164341E-07 0.223E-04 0.15 45.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -140.8406187 Eh change -0.1524524E-03 Eh gradient norm : 0.0035088 Eh/α predicted -0.1126513E-03 ( -26.11%) displ. norm : 0.4814475 α lambda -0.2098194E-03 maximum displ.: 0.1912273 α in ANC's #5, #1, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -142.9231387 -0.142923E+03 0.561E-02 0.15 0.0 T 2 -142.9230357 0.103083E-03 0.674E-02 0.14 1.0 T 3 -142.9222099 0.825780E-03 0.883E-02 0.19 1.0 T 4 -142.9222073 0.253927E-05 0.844E-02 0.13 1.0 T 5 -142.9229041 -0.696789E-03 0.406E-02 0.17 1.0 T 6 -142.9231187 -0.214547E-03 0.139E-02 0.16 1.0 T 7 -142.9231442 -0.255389E-04 0.494E-03 0.15 2.1 T 8 -142.9231463 -0.213002E-05 0.275E-03 0.15 3.7 T 9 -142.9231470 -0.666446E-06 0.135E-03 0.15 7.6 T 10 -142.9231473 -0.260955E-06 0.338E-04 0.15 30.2 T 11 -142.9231473 -0.109208E-08 0.198E-04 0.15 51.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -140.8407852 Eh change -0.1665030E-03 Eh gradient norm : 0.0041820 Eh/α predicted -0.1292282E-03 ( -22.39%) displ. norm : 0.4629482 α lambda -0.1939230E-03 maximum displ.: 0.1840555 α in ANC's #5, #1, #11, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -142.9233440 -0.142923E+03 0.562E-02 0.16 0.0 T 2 -142.9214071 0.193691E-02 0.132E-01 0.12 1.0 T 3 -142.9212017 0.205375E-03 0.133E-01 0.22 1.0 T 4 -142.9232510 -0.204928E-02 0.378E-02 0.16 1.0 T 5 -142.9228601 0.390894E-03 0.586E-02 0.13 1.0 T 6 -142.9233295 -0.469445E-03 0.152E-02 0.16 1.0 T 7 -142.9233550 -0.255174E-04 0.744E-03 0.16 1.4 T 8 -142.9233624 -0.732203E-05 0.118E-03 0.15 8.7 T 9 -142.9233624 0.109040E-07 0.783E-04 0.15 13.0 T 10 -142.9233624 -0.406363E-07 0.346E-04 0.15 29.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -140.8409361 Eh change -0.1508726E-03 Eh gradient norm : 0.0036858 Eh/α predicted -0.1177455E-03 ( -21.96%) displ. norm : 0.4493202 α lambda -0.1616765E-03 maximum displ.: 0.1883307 α in ANC's #5, #1, #11, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -142.9237608 -0.142924E+03 0.544E-02 0.16 0.0 T 2 -142.9197454 0.401541E-02 0.178E-01 0.11 1.0 T 3 -142.9219271 -0.218170E-02 0.124E-01 0.21 1.0 T 4 -142.9236317 -0.170467E-02 0.395E-02 0.17 1.0 T 5 -142.9235906 0.411030E-04 0.394E-02 0.14 1.0 T 6 -142.9237733 -0.182624E-03 0.103E-02 0.16 1.0 T 7 -142.9237835 -0.102059E-04 0.529E-03 0.15 1.9 T 8 -142.9237864 -0.291403E-05 0.121E-03 0.15 8.4 T 9 -142.9237865 -0.109018E-06 0.522E-04 0.15 19.6 T 10 -142.9237865 -0.715465E-08 0.263E-04 0.15 38.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -140.8410602 Eh change -0.1240815E-03 Eh gradient norm : 0.0026213 Eh/α predicted -0.9716380E-04 ( -21.69%) displ. norm : 0.4176928 α lambda -0.1257898E-03 maximum displ.: 0.1851447 α in ANC's #5, #1, #11, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -142.9247026 -0.142925E+03 0.482E-02 0.16 0.0 T 2 -142.9235659 0.113669E-02 0.110E-01 0.13 1.0 T 3 -142.9228925 0.673422E-03 0.120E-01 0.21 1.0 T 4 -142.9246824 -0.178994E-02 0.250E-02 0.16 1.0 T 5 -142.9243223 0.360063E-03 0.509E-02 0.14 1.0 T 6 -142.9246977 -0.375343E-03 0.116E-02 0.16 1.0 T 7 -142.9247106 -0.128703E-04 0.590E-03 0.16 1.7 T 8 -142.9247148 -0.426076E-05 0.196E-03 0.15 5.2 T 9 -142.9247151 -0.336445E-06 0.911E-04 0.15 11.2 T 10 -142.9247152 -0.676748E-07 0.451E-04 0.15 22.7 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -140.8411567 Eh change -0.9653405E-04 Eh gradient norm : 0.0021257 Eh/α predicted -0.7387377E-04 ( -23.47%) displ. norm : 0.4204378 α lambda -0.1020214E-03 maximum displ.: 0.1947335 α in ANC's #5, #1, #11, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -142.9248614 -0.142925E+03 0.462E-02 0.16 0.0 T 2 -142.9245628 0.298635E-03 0.784E-02 0.14 1.0 T 3 -142.9236392 0.923575E-03 0.980E-02 0.20 1.0 T 4 -142.9248283 -0.118914E-02 0.251E-02 0.15 1.0 T 5 -142.9248313 -0.295735E-05 0.183E-02 0.15 1.0 T 6 -142.9248584 -0.270897E-04 0.881E-03 0.16 1.2 T 7 -142.9248687 -0.103379E-04 0.284E-03 0.16 3.6 T 8 -142.9248688 -0.776371E-07 0.209E-03 0.16 4.9 T 9 -142.9248691 -0.326904E-06 0.119E-03 0.15 8.5 T 10 -142.9248693 -0.207007E-06 0.394E-04 0.15 25.9 T 11 -142.9248693 -0.133781E-07 0.882E-05 0.15 115.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -140.8412368 Eh change -0.8005495E-04 Eh gradient norm : 0.0025185 Eh/α predicted -0.6002855E-04 ( -25.02%) displ. norm : 0.3804977 α lambda -0.1019513E-03 maximum displ.: 0.1790485 α in ANC's #5, #1, #2, ... * RMSD in coord.: 0.5998070 α energy gain -0.2041517E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9776230655584577E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010063 0.010082 0.010133 0.010188 0.010332 0.010382 0.010391 0.010492 0.010621 0.010781 0.010922 Highest eigenvalues 2.155648 2.162399 2.164062 2.243068 2.250365 2.251132 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -142.9269811 -0.142927E+03 0.432E-02 0.16 0.0 T 2 -142.9269748 0.633345E-05 0.564E-02 0.16 1.0 T 3 -142.9269828 -0.799915E-05 0.184E-02 0.16 1.0 T 4 -142.9260162 0.966625E-03 0.833E-02 0.13 1.0 T 5 -142.9269425 -0.926283E-03 0.200E-02 0.16 1.0 T 6 -142.9269865 -0.439946E-04 0.266E-03 0.15 3.8 T 7 -142.9269862 0.237165E-06 0.203E-03 0.16 5.0 T 8 -142.9269865 -0.293216E-06 0.132E-03 0.16 7.7 T 9 -142.9269867 -0.175928E-06 0.378E-04 0.16 27.0 T 10 -142.9269867 -0.122492E-07 0.129E-04 0.16 78.8 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -140.8413127 Eh change -0.7588476E-04 Eh gradient norm : 0.0025527 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0438977 α lambda -0.3795119E-04 maximum displ.: 0.0156875 α in ANC's #14, #6, #3, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -142.9261343 -0.142926E+03 0.781E-03 0.16 0.0 T 2 -142.9260324 0.101951E-03 0.274E-02 0.15 1.0 T 3 -142.9261203 -0.879224E-04 0.113E-02 0.16 1.0 T 4 -142.9261352 -0.148581E-04 0.473E-03 0.16 2.2 T 5 -142.9261352 -0.679072E-07 0.177E-03 0.16 5.8 T 6 -142.9261354 -0.197928E-06 0.656E-04 0.16 15.6 T 7 -142.9261355 -0.136234E-07 0.279E-04 0.16 36.5 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.030 sec * total energy : -140.8413449 Eh change -0.3225408E-04 Eh gradient norm : 0.0013564 Eh/α predicted -0.1905654E-04 ( -40.92%) displ. norm : 0.2368041 α lambda -0.9028685E-04 maximum displ.: 0.0909441 α in ANC's #14, #6, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -142.9236071 -0.142924E+03 0.350E-02 0.15 0.0 T 2 -142.9235795 0.276689E-04 0.311E-02 0.16 1.0 T 3 -142.9222980 0.128151E-02 0.953E-02 0.13 1.0 T 4 -142.9234463 -0.114834E-02 0.412E-02 0.17 1.0 T 5 -142.9235886 -0.142326E-03 0.133E-02 0.16 1.0 T 6 -142.9236110 -0.223366E-04 0.329E-03 0.16 3.1 T 7 -142.9236109 0.123112E-07 0.215E-03 0.16 4.7 T 8 -142.9236115 -0.557285E-06 0.914E-04 0.15 11.2 T 9 -142.9236115 -0.801461E-08 0.483E-04 0.15 21.1 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.030 sec * total energy : -140.8414062 Eh change -0.6125997E-04 Eh gradient norm : 0.0032875 Eh/α predicted -0.4626894E-04 ( -24.47%) displ. norm : 0.0476889 α lambda -0.2574746E-04 maximum displ.: 0.0193645 α in ANC's #14, #3, #6, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -142.9243530 -0.142924E+03 0.772E-03 0.15 0.0 T 2 -142.9241841 0.168911E-03 0.341E-02 0.17 1.0 T 3 -142.9243514 -0.167376E-03 0.928E-03 0.15 1.1 T 4 -142.9243547 -0.322974E-05 0.362E-03 0.15 2.8 T 5 -142.9243547 -0.734570E-07 0.203E-03 0.16 5.0 T 6 -142.9243552 -0.445227E-06 0.556E-04 0.15 18.4 T 7 -142.9243552 -0.484818E-09 0.286E-04 0.15 35.7 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.030 sec * total energy : -140.8414297 Eh change -0.2353583E-04 Eh gradient norm : 0.0024419 Eh/α predicted -0.1290323E-04 ( -45.18%) displ. norm : 0.2605249 α lambda -0.1124445E-03 maximum displ.: 0.1054935 α in ANC's #14, #3, #6, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -142.9265607 -0.142927E+03 0.375E-02 0.15 0.0 T 2 -142.9250986 0.146212E-02 0.105E-01 0.21 1.0 T 3 -142.9262292 -0.113067E-02 0.637E-02 0.14 1.0 T 4 -142.9265933 -0.364034E-03 0.171E-02 0.16 1.0 T 5 -142.9265366 0.566333E-04 0.209E-02 0.15 1.0 T 6 -142.9265920 -0.553198E-04 0.468E-03 0.16 2.2 T 7 -142.9265947 -0.276409E-05 0.161E-03 0.16 6.3 T 8 -142.9265948 -0.843254E-07 0.871E-04 0.16 11.7 T 9 -142.9265949 -0.533244E-07 0.350E-04 0.16 29.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -140.8415068 Eh change -0.7708088E-04 Eh gradient norm : 0.0017326 Eh/α predicted -0.6008477E-04 ( -22.05%) displ. norm : 0.3768996 α lambda -0.5601512E-04 maximum displ.: 0.1480526 α in ANC's #14, #3, #6, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -142.9266424 -0.142927E+03 0.495E-02 0.15 0.0 T 2 -142.9256600 0.982403E-03 0.907E-02 0.20 1.0 T 3 -142.9230347 0.262538E-02 0.163E-01 0.11 1.0 T 4 -142.9265948 -0.356015E-02 0.336E-02 0.17 1.0 T 5 -142.9265977 -0.291558E-05 0.258E-02 0.15 1.0 T 6 -142.9266513 -0.535612E-04 0.103E-02 0.16 1.0 T 7 -142.9266619 -0.105676E-04 0.572E-03 0.16 1.8 T 8 -142.9266657 -0.381248E-05 0.216E-03 0.16 4.7 T 9 -142.9266662 -0.490741E-06 0.433E-04 0.16 23.6 T 10 -142.9266661 0.115420E-07 0.383E-04 0.16 26.7 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -140.8415666 Eh change -0.5982928E-04 Eh gradient norm : 0.0034520 Eh/α predicted -0.2977640E-04 ( -50.23%) displ. norm : 0.2499120 α lambda -0.5816824E-04 maximum displ.: 0.1012663 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -142.9260480 -0.142926E+03 0.304E-02 0.16 0.0 T 2 -142.9260382 0.977845E-05 0.273E-02 0.16 1.0 T 3 -142.9257117 0.326500E-03 0.497E-02 0.14 1.0 T 4 -142.9258055 -0.938513E-04 0.466E-02 0.17 1.0 T 5 -142.9260445 -0.238955E-03 0.823E-03 0.16 1.2 T 6 -142.9260502 -0.572278E-05 0.209E-03 0.16 4.9 T 7 -142.9260491 0.109304E-05 0.284E-03 0.16 3.6 T 8 -142.9260503 -0.117893E-05 0.564E-04 0.16 18.1 T 9 -142.9260503 0.183749E-08 0.373E-04 0.16 27.4 T 10 -142.9260503 -0.205384E-08 0.282E-04 0.16 36.3 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -140.8416189 Eh change -0.5230803E-04 Eh gradient norm : 0.0028961 Eh/α predicted -0.3090143E-04 ( -40.92%) displ. norm : 0.4775186 α lambda -0.1203252E-03 maximum displ.: 0.1977660 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -142.9241890 -0.142924E+03 0.567E-02 0.16 0.0 T 2 -142.9241619 0.270845E-04 0.505E-02 0.15 1.0 T 3 -142.9236830 0.478901E-03 0.712E-02 0.18 1.0 T 4 -142.9183683 0.531475E-02 0.199E-01 0.11 1.0 T 5 -142.9240829 -0.571465E-02 0.307E-02 0.17 1.0 T 6 -142.9241763 -0.933173E-04 0.131E-02 0.16 1.0 T 7 -142.9241758 0.503791E-06 0.120E-02 0.16 1.0 T 8 -142.9241931 -0.173213E-04 0.559E-03 0.16 1.8 T 9 -142.9241974 -0.431885E-05 0.110E-03 0.16 9.2 T 10 -142.9241975 -0.777760E-07 0.364E-04 0.16 28.0 T 11 -142.9241975 -0.854521E-08 0.245E-04 0.16 41.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -140.8417155 Eh change -0.9658614E-04 Eh gradient norm : 0.0015187 Eh/α predicted -0.7388059E-04 ( -23.51%) displ. norm : 0.7245943 α lambda -0.9884100E-04 maximum displ.: 0.3073021 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -142.9211955 -0.142921E+03 0.844E-02 0.16 0.0 T 2 -142.9211959 -0.341702E-06 0.694E-02 0.16 1.0 T 3 -142.9211642 0.316322E-04 0.542E-02 0.17 1.0 T 4 -142.9089864 0.121778E-01 0.284E-01 0.09 1.0 T 5 -142.9212077 -0.122213E-01 0.154E-02 0.16 1.0 T 6 -142.9212123 -0.466373E-05 0.655E-03 0.16 1.6 T 7 -142.9212087 0.361511E-05 0.561E-03 0.16 1.8 T 8 -142.9212128 -0.410280E-05 0.222E-03 0.16 4.6 T 9 -142.9212133 -0.440288E-06 0.112E-03 0.16 9.1 T 10 -142.9212134 -0.850487E-07 0.539E-04 0.16 18.9 T 11 -142.9212134 -0.271527E-07 0.272E-04 0.16 37.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -140.8418128 Eh change -0.9730999E-04 Eh gradient norm : 0.0036112 Eh/α predicted -0.6095242E-04 ( -37.36%) displ. norm : 0.2428359 α lambda -0.6302568E-04 maximum displ.: 0.1071387 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -142.9226482 -0.142923E+03 0.288E-02 0.16 0.0 T 2 -142.9225930 0.552280E-04 0.290E-02 0.17 1.0 T 3 -142.9211140 0.147892E-02 0.102E-01 0.13 1.0 T 4 -142.9226407 -0.152666E-02 0.196E-02 0.16 1.0 T 5 -142.9226494 -0.872784E-05 0.580E-03 0.16 1.8 T 6 -142.9226502 -0.729369E-06 0.254E-03 0.16 4.0 T 7 -142.9226504 -0.225332E-06 0.174E-03 0.16 5.9 T 8 -142.9226508 -0.411404E-06 0.404E-04 0.16 25.3 T 9 -142.9226508 -0.318764E-08 0.187E-04 0.16 54.6 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -140.8418688 Eh change -0.5600046E-04 Eh gradient norm : 0.0032587 Eh/α predicted -0.3337704E-04 ( -40.40%) displ. norm : 0.4766676 α lambda -0.1437982E-03 maximum displ.: 0.2105789 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -142.9252479 -0.142925E+03 0.593E-02 0.16 0.0 T 2 -142.9244026 0.845290E-03 0.840E-02 0.20 1.0 T 3 -142.9165631 0.783953E-02 0.247E-01 0.10 1.0 T 4 -142.9252477 -0.868466E-02 0.343E-02 0.17 1.0 T 5 -142.9252637 -0.159774E-04 0.216E-02 0.16 1.0 T 6 -142.9252467 0.169701E-04 0.136E-02 0.17 1.0 T 7 -142.9252651 -0.183533E-04 0.789E-03 0.16 1.3 T 8 -142.9252726 -0.745697E-05 0.304E-03 0.16 3.4 T 9 -142.9252736 -0.101848E-05 0.604E-04 0.16 16.9 T 10 -142.9252736 -0.258080E-07 0.268E-04 0.16 38.1 T 11 -142.9252736 -0.444373E-09 0.111E-04 0.16 91.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.030 sec * total energy : -140.8419886 Eh change -0.1197320E-03 Eh gradient norm : 0.0022925 Eh/α predicted -0.8823721E-04 ( -26.30%) displ. norm : 0.6240012 α lambda -0.1502673E-03 maximum displ.: 0.2768269 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -142.9248994 -0.142925E+03 0.773E-02 0.15 0.0 T 2 -142.9231410 0.175837E-02 0.120E-01 0.23 1.0 T 3 -142.9146309 0.851013E-02 0.274E-01 0.10 1.0 T 4 -142.9248388 -0.102079E-01 0.492E-02 0.17 1.0 T 5 -142.9249157 -0.769142E-04 0.354E-02 0.15 1.0 T 6 -142.9249014 0.143158E-04 0.218E-02 0.17 1.0 T 7 -142.9249460 -0.446150E-04 0.124E-02 0.17 1.0 T 8 -142.9249638 -0.177824E-04 0.462E-03 0.16 2.2 T 9 -142.9249664 -0.259288E-05 0.825E-04 0.16 12.4 T 10 -142.9249664 -0.534943E-07 0.492E-04 0.16 20.8 T 11 -142.9249664 -0.319014E-08 0.289E-04 0.16 35.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -140.8421139 Eh change -0.1253161E-03 Eh gradient norm : 0.0021128 Eh/α predicted -0.1043899E-03 ( -16.70%) displ. norm : 0.5936602 α lambda -0.1309137E-03 maximum displ.: 0.2656716 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -142.9244974 -0.142924E+03 0.718E-02 0.15 0.0 T 2 -142.9229892 0.150826E-02 0.111E-01 0.22 1.0 T 3 -142.9148542 0.813494E-02 0.264E-01 0.10 1.0 T 4 -142.9244555 -0.960122E-02 0.457E-02 0.17 1.0 T 5 -142.9245187 -0.632826E-04 0.311E-02 0.15 1.0 T 6 -142.9244939 0.248926E-04 0.203E-02 0.17 1.0 T 7 -142.9245341 -0.401977E-04 0.113E-02 0.16 1.0 T 8 -142.9245488 -0.147612E-04 0.440E-03 0.16 2.3 T 9 -142.9245512 -0.239797E-05 0.771E-04 0.16 13.2 T 10 -142.9245513 -0.495541E-07 0.461E-04 0.16 22.2 T 11 -142.9245513 -0.276472E-08 0.258E-04 0.16 39.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -140.8422239 Eh change -0.1100057E-03 Eh gradient norm : 0.0025675 Eh/α predicted -0.8853250E-04 ( -19.52%) displ. norm : 0.5630140 α lambda -0.1298327E-03 maximum displ.: 0.2527206 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -142.9247955 -0.142925E+03 0.664E-02 0.15 0.0 T 2 -142.9238375 0.957980E-03 0.927E-02 0.20 1.0 T 3 -142.9128942 0.109434E-01 0.286E-01 0.09 1.0 T 4 -142.9247588 -0.118646E-01 0.429E-02 0.17 1.0 T 5 -142.9248197 -0.609028E-04 0.235E-02 0.16 1.0 T 6 -142.9247737 0.460227E-04 0.189E-02 0.17 1.0 T 7 -142.9248087 -0.350697E-04 0.110E-02 0.16 1.0 T 8 -142.9248231 -0.143978E-04 0.461E-03 0.16 2.2 T 9 -142.9248259 -0.280852E-05 0.563E-04 0.16 18.1 T 10 -142.9248259 -0.706498E-08 0.399E-04 0.16 25.6 T 11 -142.9248259 0.580536E-08 0.260E-04 0.16 39.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -140.8423342 Eh change -0.1102980E-03 Eh gradient norm : 0.0028771 Eh/α predicted -0.8549423E-04 ( -22.49%) displ. norm : 0.5815636 α lambda -0.1400583E-03 maximum displ.: 0.2618007 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -142.9244337 -0.142924E+03 0.670E-02 0.16 0.0 T 2 -142.9239843 0.449399E-03 0.761E-02 0.19 1.0 T 3 -142.9103699 0.136144E-01 0.306E-01 0.09 1.0 T 4 -142.9243707 -0.140008E-01 0.457E-02 0.17 1.0 T 5 -142.9244438 -0.730585E-04 0.166E-02 0.16 1.0 T 6 -142.9244122 0.315540E-04 0.160E-02 0.17 1.0 T 7 -142.9244327 -0.204695E-04 0.107E-02 0.16 1.0 T 8 -142.9244468 -0.140639E-04 0.464E-03 0.16 2.2 T 9 -142.9244495 -0.273913E-05 0.107E-03 0.16 9.5 T 10 -142.9244496 -0.132785E-06 0.344E-04 0.16 29.7 T 11 -142.9244496 -0.813515E-09 0.293E-04 0.16 34.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -140.8424547 Eh change -0.1205608E-03 Eh gradient norm : 0.0028464 Eh/α predicted -0.9371591E-04 ( -22.27%) displ. norm : 0.5728955 α lambda -0.1584412E-03 maximum displ.: 0.2564658 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -142.9251637 -0.142925E+03 0.685E-02 0.16 0.0 T 2 -142.9251058 0.578348E-04 0.659E-02 0.17 1.0 T 3 -142.9234931 0.161278E-02 0.110E-01 0.13 1.0 T 4 -142.9243456 -0.852517E-03 0.911E-02 0.20 1.0 T 5 -142.9250139 -0.668285E-03 0.348E-02 0.18 1.0 T 6 -142.9251438 -0.129963E-03 0.146E-02 0.17 1.0 T 7 -142.9251543 -0.105151E-04 0.111E-02 0.17 1.0 T 8 -142.9251720 -0.176256E-04 0.259E-03 0.16 3.9 T 9 -142.9251726 -0.592268E-06 0.136E-03 0.16 7.5 T 10 -142.9251727 -0.142719E-06 0.663E-04 0.16 15.4 T 11 -142.9251727 -0.457702E-07 0.311E-04 0.16 32.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -140.8425826 Eh change -0.1278774E-03 Eh gradient norm : 0.0025735 Eh/α predicted -0.1052219E-03 ( -17.72%) displ. norm : 0.6074745 α lambda -0.1425214E-03 maximum displ.: 0.2747420 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -142.9215451 -0.142922E+03 0.732E-02 0.16 0.0 T 2 -142.9209153 0.629743E-03 0.917E-02 0.20 1.0 T 3 -142.9079420 0.129733E-01 0.304E-01 0.09 1.0 T 4 -142.9214129 -0.134709E-01 0.486E-02 0.18 1.0 T 5 -142.9215289 -0.115988E-03 0.260E-02 0.16 1.0 T 6 -142.9215412 -0.123164E-04 0.151E-02 0.17 1.0 T 7 -142.9215562 -0.150167E-04 0.109E-02 0.17 1.0 T 8 -142.9215693 -0.130576E-04 0.537E-03 0.17 1.9 T 9 -142.9215731 -0.380061E-05 0.121E-03 0.16 8.4 T 10 -142.9215732 -0.162062E-06 0.374E-04 0.16 27.3 T 11 -142.9215732 -0.147440E-08 0.154E-04 0.16 66.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -140.8426948 Eh change -0.1122178E-03 Eh gradient norm : 0.0032331 Eh/α predicted -0.9755838E-04 ( -13.06%) displ. norm : 0.4929126 α lambda -0.1904754E-03 maximum displ.: 0.2216012 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -142.9271058 -0.142927E+03 0.778E-02 0.17 0.0 T 2 -142.9269198 0.186051E-03 0.909E-02 0.18 1.0 T 3 -142.9238697 0.305011E-02 0.154E-01 0.12 1.0 T 4 -142.9267254 -0.285570E-02 0.642E-02 0.19 1.0 T 5 -142.9271196 -0.394272E-03 0.199E-02 0.17 1.0 T 6 -142.9271327 -0.130300E-04 0.875E-03 0.17 1.2 T 7 -142.9271160 0.166731E-04 0.111E-02 0.17 1.0 T 8 -142.9271335 -0.175412E-04 0.212E-03 0.17 4.8 T 9 -142.9271339 -0.368102E-06 0.990E-04 0.17 10.3 T 10 -142.9271339 0.589657E-08 0.516E-04 0.17 19.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.030 sec * total energy : -140.8428045 Eh change -0.1096451E-03 Eh gradient norm : 0.0043014 Eh/α predicted -0.1183787E-03 ( 7.97%) displ. norm : 0.5944489 α lambda -0.1619565E-03 maximum displ.: 0.2675891 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -142.9214167 -0.142921E+03 0.848E-02 0.16 0.0 T 2 -142.9192898 0.212692E-02 0.151E-01 0.26 1.0 T 3 -142.9174263 0.186344E-02 0.191E-01 0.12 1.0 T 4 -142.9211409 -0.371461E-02 0.616E-02 0.20 1.0 T 5 -142.9210583 0.826036E-04 0.580E-02 0.15 1.0 T 6 -142.9215141 -0.455804E-03 0.170E-02 0.18 1.0 T 7 -142.9215414 -0.272746E-04 0.987E-03 0.17 1.0 T 8 -142.9215512 -0.980240E-05 0.318E-03 0.17 3.2 T 9 -142.9215519 -0.713113E-06 0.119E-03 0.17 8.5 T 10 -142.9215520 -0.235199E-07 0.680E-04 0.17 15.0 T 11 -142.9215520 -0.579048E-07 0.227E-04 0.17 45.0 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.030 sec * total energy : -140.8429450 Eh change -0.1404843E-03 Eh gradient norm : 0.0042897 Eh/α predicted -0.1095939E-03 ( -21.99%) displ. norm : 0.5625052 α lambda -0.2492250E-03 maximum displ.: 0.2375859 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -142.9178641 -0.142918E+03 0.112E-01 0.16 0.0 T 2 -142.9138984 0.396575E-02 0.228E-01 0.36 1.0 T 3 -142.9182201 -0.432174E-02 0.123E-01 0.18 1.0 T 4 -142.9183532 -0.133060E-03 0.313E-02 0.17 1.0 T 5 -142.9183353 0.178424E-04 0.243E-02 0.17 1.0 T 6 -142.9183054 0.299372E-04 0.221E-02 0.19 1.0 T 7 -142.9183261 -0.207044E-04 0.153E-02 0.17 1.0 T 8 -142.9183607 -0.345859E-04 0.377E-03 0.18 2.7 T 9 -142.9183617 -0.105052E-05 0.171E-03 0.18 6.0 T 10 -142.9183619 -0.168231E-06 0.935E-04 0.18 10.9 T 11 -142.9183619 -0.176427E-07 0.503E-04 0.18 20.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.030 sec * total energy : -140.8431528 Eh change -0.2078096E-03 Eh gradient norm : 0.0062172 Eh/α predicted -0.1640418E-03 ( -21.06%) displ. norm : 0.5810665 α lambda -0.3445032E-03 maximum displ.: 0.2392623 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -142.9165555 -0.142917E+03 0.173E-01 0.17 0.0 T 2 -142.9096433 0.691224E-02 0.362E-01 0.51 1.0 T 3 -142.9172849 -0.764168E-02 0.169E-01 0.28 1.0 T 4 -142.9180707 -0.785750E-03 0.461E-02 0.18 1.0 T 5 -142.9176659 0.404812E-03 0.757E-02 0.24 1.0 T 6 -142.9180178 -0.351905E-03 0.328E-02 0.17 1.0 T 7 -142.9181560 -0.138226E-03 0.160E-02 0.20 1.0 T 8 -142.9181695 -0.135404E-04 0.492E-03 0.19 2.1 T 9 -142.9181698 -0.295259E-06 0.230E-03 0.19 4.4 T 10 -142.9181700 -0.161631E-06 0.181E-03 0.19 5.6 T 11 -142.9181701 -0.805148E-07 0.778E-04 0.19 13.1 T 12 -142.9181701 0.634878E-08 0.556E-04 0.19 18.4 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.030 sec * total energy : -140.8434665 Eh change -0.3137536E-03 Eh gradient norm : 0.0087036 Eh/α predicted -0.2304127E-03 ( -26.56%) displ. norm : 0.7809243 α lambda -0.6505271E-03 maximum displ.: 0.2866529 α in ANC's #16, #19, #11, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -142.9134716 -0.142913E+03 0.348E-01 0.19 0.0 T 2 -142.8932308 0.202409E-01 0.746E-01 0.87 1.0 T 3 -142.9184924 -0.252617E-01 0.284E-01 0.53 1.0 T 4 -142.9216587 -0.316631E-02 0.751E-02 0.33 1.0 T 5 -142.9208583 0.800393E-03 0.108E-01 0.20 1.0 T 6 -142.9217561 -0.897787E-03 0.427E-02 0.27 1.0 T 7 -142.9217747 -0.185928E-04 0.210E-02 0.25 1.0 T 8 -142.9217862 -0.114914E-04 0.881E-03 0.26 1.2 T 9 -142.9217874 -0.115561E-05 0.370E-03 0.26 2.8 T 10 -142.9217874 -0.144992E-07 0.292E-03 0.26 3.5 T 11 -142.9217875 -0.952170E-07 0.164E-03 0.26 6.2 T 12 -142.9217875 -0.566057E-07 0.765E-04 0.26 13.3 T 13 -142.9217875 -0.649206E-08 0.477E-04 0.26 21.4 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.030 sec * total energy : -140.8444007 Eh change -0.9341631E-03 Eh gradient norm : 0.0175502 Eh/α predicted -0.5236268E-03 ( -43.95%) displ. norm : 0.7581813 α lambda -0.1777197E-02 maximum displ.: 0.2860511 α in ANC's #16, #19, #11, ... * RMSD in coord.: 0.9317344 α energy gain -0.3163913E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9734925188095860E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010034 0.010077 0.010128 0.010188 0.010263 0.010325 0.010384 0.010487 0.010580 0.010643 0.010803 Highest eigenvalues 2.113081 2.159692 2.163593 2.235908 2.249113 2.260895 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -142.9028102 -0.142903E+03 0.449E-01 0.27 0.0 T 2 -142.8710631 0.317470E-01 0.101E+00 0.94 1.0 T 3 -142.9120944 -0.410313E-01 0.343E-01 0.72 1.0 T 4 -142.9189060 -0.681154E-02 0.111E-01 0.51 1.0 T 5 -142.9188182 0.877665E-04 0.104E-01 0.44 1.0 T 6 -142.9190055 -0.187301E-03 0.395E-02 0.44 1.0 T 7 -142.9190270 -0.214739E-04 0.292E-02 0.45 1.0 T 8 -142.9190300 -0.302433E-05 0.754E-03 0.45 1.4 T 9 -142.9190299 0.138068E-06 0.846E-03 0.45 1.2 T 10 -142.9190309 -0.999752E-06 0.406E-03 0.45 2.5 T 11 -142.9190312 -0.342011E-06 0.224E-03 0.45 4.6 T 12 -142.9190313 -0.590761E-07 0.127E-03 0.45 8.0 T 13 -142.9190313 -0.444612E-07 0.394E-04 0.45 25.9 T 14 -142.9190313 -0.700877E-08 0.195E-04 0.45 52.2 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.030 sec * total energy : -140.8474078 Eh change -0.3007067E-02 Eh gradient norm : 0.0380801 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.2774696 α lambda -0.4268765E-02 maximum displ.: 0.0900608 α in ANC's #19, #6, #39, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -142.9230925 -0.142923E+03 0.160E-01 0.47 0.0 T 2 -142.9217410 0.135151E-02 0.232E-01 0.64 1.0 T 3 -142.9243226 -0.258161E-02 0.151E-01 0.54 1.0 T 4 -142.9245073 -0.184679E-03 0.502E-02 0.54 1.0 T 5 -142.9244835 0.238050E-04 0.468E-02 0.51 1.0 T 6 -142.9245184 -0.349275E-04 0.190E-02 0.53 1.0 T 7 -142.9245233 -0.492249E-05 0.679E-03 0.53 1.5 T 8 -142.9245237 -0.384512E-06 0.353E-03 0.53 2.9 T 9 -142.9245237 0.193790E-07 0.238E-03 0.53 4.3 T 10 -142.9245238 -0.102812E-06 0.143E-03 0.53 7.1 T 11 -142.9245238 -0.245317E-07 0.538E-04 0.53 19.0 T 12 -142.9245238 -0.267974E-08 0.500E-04 0.53 20.4 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.030 sec * total energy : -140.8513220 Eh change -0.3914207E-02 Eh gradient norm : 0.0331544 Eh/α predicted -0.2298720E-02 ( -41.27%) displ. norm : 0.8000349 α lambda -0.1524780E-01 maximum displ.: 0.2069201 α in ANC's #39, #161, #19, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -142.9154906 -0.142915E+03 0.605E-01 0.62 0.0 T 2 -142.9086441 0.684650E-02 0.903E-01 0.43 1.0 T 3 -142.9356250 -0.269809E-01 0.459E-01 0.40 1.0 T 4 -142.9373981 -0.177303E-02 0.346E-01 0.39 1.0 T 5 -142.9381894 -0.791389E-03 0.179E-01 0.35 1.0 T 6 -142.9384978 -0.308376E-03 0.683E-02 0.34 1.0 T 7 -142.9385338 -0.359622E-04 0.436E-02 0.35 1.0 T 8 -142.9385428 -0.900522E-05 0.190E-02 0.36 1.0 T 9 -142.9385428 -0.461949E-07 0.136E-02 0.36 1.0 T 10 -142.9385460 -0.318170E-05 0.687E-03 0.36 1.5 T 11 -142.9385461 -0.117457E-06 0.349E-03 0.36 2.9 T 12 -142.9385464 -0.267183E-06 0.214E-03 0.36 4.8 T 13 -142.9385464 -0.174217E-07 0.748E-04 0.36 13.7 T 14 -142.9385464 -0.141668E-07 0.279E-04 0.36 36.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.030 sec * total energy : -140.8702908 Eh change -0.1896880E-01 Eh gradient norm : 0.0843325 Eh/α predicted -0.1250370E-01 ( -34.08%) displ. norm : 0.7213765 α lambda -0.2614212E-01 maximum displ.: 0.2004702 α in ANC's #108, #161, #39, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -142.9324410 -0.142932E+03 0.709E-01 0.20 0.0 T 2 -142.8934915 0.389495E-01 0.188E+00 0.44 1.0 T 3 -142.9443272 -0.508357E-01 0.556E-01 0.35 1.0 T 4 -142.9513075 -0.698028E-02 0.239E-01 0.25 1.0 T 5 -142.9500945 0.121299E-02 0.192E-01 0.24 1.0 T 6 -142.9513853 -0.129077E-02 0.434E-02 0.25 1.0 T 7 -142.9513807 0.459482E-05 0.340E-02 0.24 1.0 T 8 -142.9514293 -0.486597E-04 0.128E-02 0.25 1.0 T 9 -142.9514310 -0.160559E-05 0.974E-03 0.25 1.0 T 10 -142.9514310 -0.913310E-07 0.532E-03 0.25 1.9 T 11 -142.9514315 -0.494375E-06 0.270E-03 0.25 3.8 T 12 -142.9514316 -0.795420E-07 0.139E-03 0.25 7.3 T 13 -142.9514316 0.753656E-08 0.903E-04 0.25 11.3 T 14 -142.9514316 -0.232835E-07 0.393E-04 0.25 26.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.030 sec * total energy : -140.8798609 Eh change -0.9570139E-02 Eh gradient norm : 0.1036479 Eh/α predicted -0.1987306E-01 ( 107.66%) displ. norm : 0.3477471 α lambda -0.2645702E-01 maximum displ.: 0.1265842 α in ANC's #161, #179, #54, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -142.9416048 -0.142942E+03 0.450E-01 0.33 0.0 T 2 -142.9279520 0.136528E-01 0.113E+00 0.23 1.0 T 3 -142.9451728 -0.172208E-01 0.213E-01 0.28 1.0 T 4 -142.9454604 -0.287625E-03 0.138E-01 0.28 1.0 T 5 -142.9453577 0.102749E-03 0.114E-01 0.27 1.0 T 6 -142.9454834 -0.125759E-03 0.290E-02 0.27 1.0 T 7 -142.9455154 -0.319567E-04 0.992E-03 0.27 1.0 T 8 -142.9455164 -0.107313E-05 0.529E-03 0.27 1.9 T 9 -142.9455165 -0.990948E-08 0.309E-03 0.27 3.3 T 10 -142.9455168 -0.335510E-06 0.163E-03 0.27 6.3 T 11 -142.9455168 -0.364531E-07 0.101E-03 0.27 10.2 T 12 -142.9455168 0.164488E-08 0.785E-04 0.27 13.0 T 13 -142.9455168 -0.146144E-07 0.315E-04 0.27 32.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.030 sec * total energy : -140.8887174 Eh change -0.8856451E-02 Eh gradient norm : 0.0462587 Eh/α predicted -0.1482820E-01 ( 67.43%) displ. norm : 0.2842707 α lambda -0.5638582E-02 maximum displ.: 0.1071835 α in ANC's #20, #29, #15, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -142.9495645 -0.142950E+03 0.155E-01 0.23 0.0 T 2 -142.9447201 0.484440E-02 0.477E-01 0.32 1.0 T 3 -142.9503444 -0.562429E-02 0.127E-01 0.29 1.0 T 4 -142.9511541 -0.809716E-03 0.414E-02 0.25 1.0 T 5 -142.9511366 0.174824E-04 0.431E-02 0.25 1.0 T 6 -142.9511536 -0.169824E-04 0.170E-02 0.26 1.0 T 7 -142.9511612 -0.758812E-05 0.615E-03 0.26 1.7 T 8 -142.9511617 -0.517569E-06 0.408E-03 0.25 2.5 T 9 -142.9511617 0.562957E-07 0.356E-03 0.26 2.9 T 10 -142.9511620 -0.284008E-06 0.145E-03 0.26 7.0 T 11 -142.9511620 -0.631880E-07 0.578E-04 0.25 17.7 T 12 -142.9511620 -0.236787E-08 0.278E-04 0.25 36.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.030 sec * total energy : -140.8927524 Eh change -0.4035085E-02 Eh gradient norm : 0.0211060 Eh/α predicted -0.3047122E-02 ( -24.48%) displ. norm : 0.5377555 α lambda -0.3954200E-02 maximum displ.: 0.2089176 α in ANC's #15, #6, #20, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -142.9500277 -0.142950E+03 0.169E-01 0.22 0.0 T 2 -142.9490173 0.101039E-02 0.247E-01 0.30 1.0 T 3 -142.9506436 -0.162632E-02 0.129E-01 0.26 1.0 T 4 -142.9507216 -0.779692E-04 0.465E-02 0.25 1.0 T 5 -142.9506952 0.263823E-04 0.372E-02 0.25 1.0 T 6 -142.9507430 -0.478467E-04 0.135E-02 0.25 1.0 T 7 -142.9507456 -0.261844E-05 0.499E-03 0.25 2.0 T 8 -142.9507458 -0.137848E-06 0.408E-03 0.25 2.5 T 9 -142.9507460 -0.187253E-06 0.220E-03 0.25 4.6 T 10 -142.9507460 -0.180156E-07 0.674E-04 0.25 15.2 T 11 -142.9507460 -0.135677E-07 0.348E-04 0.25 29.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.030 sec * total energy : -140.8942710 Eh change -0.1518533E-02 Eh gradient norm : 0.0272342 Eh/α predicted -0.2548855E-02 ( 67.85%) displ. norm : 0.2706695 α lambda -0.2285586E-02 maximum displ.: 0.1612525 α in ANC's #15, #20, #10, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -142.9600910 -0.142960E+03 0.945E-02 0.23 0.0 T 2 -142.9599211 0.169865E-03 0.168E-01 0.26 1.0 T 3 -142.9601673 -0.246185E-03 0.369E-02 0.24 1.0 T 4 -142.9601604 0.689396E-05 0.418E-02 0.24 1.0 T 5 -142.9601693 -0.889695E-05 0.136E-02 0.24 1.0 T 6 -142.9601723 -0.299279E-05 0.415E-03 0.24 2.5 T 7 -142.9601725 -0.163403E-06 0.260E-03 0.24 3.9 T 8 -142.9601725 -0.394012E-07 0.123E-03 0.24 8.3 T 9 -142.9601725 -0.159690E-07 0.832E-04 0.24 12.3 T 10 -142.9601725 -0.537094E-08 0.351E-04 0.24 29.1 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -140.8954375 Eh change -0.1166572E-02 Eh gradient norm : 0.0164997 Eh/α predicted -0.1226542E-02 ( 5.14%) displ. norm : 0.3138787 α lambda -0.1420046E-02 maximum displ.: 0.1313585 α in ANC's #6, #15, #19, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -142.9595466 -0.142960E+03 0.100E-01 0.24 0.0 T 2 -142.9589290 0.617583E-03 0.229E-01 0.22 1.0 T 3 -142.9597086 -0.779621E-03 0.439E-02 0.23 1.0 T 4 -142.9597142 -0.559512E-05 0.353E-02 0.24 1.0 T 5 -142.9597175 -0.332064E-05 0.211E-02 0.24 1.0 T 6 -142.9597226 -0.503014E-05 0.458E-03 0.23 2.2 T 7 -142.9597233 -0.698519E-06 0.215E-03 0.24 4.7 T 8 -142.9597234 -0.119335E-06 0.179E-03 0.24 5.7 T 9 -142.9597234 -0.160444E-07 0.546E-04 0.24 18.7 T 10 -142.9597234 -0.145469E-07 0.189E-04 0.24 54.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.030 sec * total energy : -140.8963993 Eh change -0.9617584E-03 Eh gradient norm : 0.0115704 Eh/α predicted -0.7799749E-03 ( -18.90%) displ. norm : 0.5009914 α lambda -0.1551488E-02 maximum displ.: 0.2129817 α in ANC's #6, #20, #15, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -142.9610285 -0.142961E+03 0.115E-01 0.25 0.0 T 2 -142.9606849 0.343559E-03 0.159E-01 0.22 1.0 T 3 -142.9611779 -0.493027E-03 0.705E-02 0.24 1.0 T 4 -142.9611596 0.183546E-04 0.577E-02 0.24 1.0 T 5 -142.9611941 -0.345734E-04 0.266E-02 0.24 1.0 T 6 -142.9612049 -0.107966E-04 0.641E-03 0.24 1.6 T 7 -142.9612052 -0.220984E-06 0.205E-03 0.24 5.0 T 8 -142.9612052 -0.106013E-07 0.113E-03 0.24 9.0 T 9 -142.9612052 -0.135708E-07 0.984E-04 0.24 10.4 T 10 -142.9612052 -0.990465E-08 0.315E-04 0.24 32.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.030 sec * total energy : -140.8969518 Eh change -0.5525259E-03 Eh gradient norm : 0.0168303 Eh/α predicted -0.9704520E-03 ( 75.64%) displ. norm : 0.4609195 α lambda -0.1675374E-02 maximum displ.: 0.1964224 α in ANC's #6, #15, #11, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -142.9593121 -0.142959E+03 0.103E-01 0.22 0.0 T 2 -142.9591904 0.121667E-03 0.135E-01 0.24 1.0 T 3 -142.9593786 -0.188159E-03 0.603E-02 0.23 1.0 T 4 -142.9593916 -0.130683E-04 0.471E-02 0.23 1.0 T 5 -142.9593946 -0.297848E-05 0.190E-02 0.23 1.0 T 6 -142.9594005 -0.591887E-05 0.571E-03 0.23 1.8 T 7 -142.9594005 0.254722E-07 0.378E-03 0.23 2.7 T 8 -142.9594007 -0.197996E-06 0.681E-04 0.23 15.0 T 9 -142.9594007 0.214962E-08 0.544E-04 0.23 18.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -140.8979740 Eh change -0.1022149E-02 Eh gradient norm : 0.0111135 Eh/α predicted -0.1015655E-02 ( -0.64%) displ. norm : 0.3727489 α lambda -0.6979622E-03 maximum displ.: 0.1620919 α in ANC's #6, #11, #10, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -142.9616822 -0.142962E+03 0.713E-02 0.23 0.0 T 2 -142.9615870 0.952679E-04 0.975E-02 0.23 1.0 T 3 -142.9617087 -0.121704E-03 0.422E-02 0.23 1.0 T 4 -142.9617096 -0.948037E-06 0.351E-02 0.23 1.0 T 5 -142.9617165 -0.687088E-05 0.942E-03 0.23 1.1 T 6 -142.9617179 -0.135676E-05 0.264E-03 0.23 3.9 T 7 -142.9617179 -0.542104E-07 0.173E-03 0.23 5.9 T 8 -142.9617179 -0.320914E-07 0.483E-04 0.23 21.1 T 9 -142.9617180 -0.934048E-08 0.271E-04 0.23 37.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -140.8985135 Eh change -0.5395313E-03 Eh gradient norm : 0.0084358 Eh/α predicted -0.3974704E-03 ( -26.33%) displ. norm : 0.5499609 α lambda -0.9751971E-03 maximum displ.: 0.2670543 α in ANC's #6, #11, #10, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -142.9654258 -0.142965E+03 0.897E-02 0.23 0.0 T 2 -142.9652438 0.181978E-03 0.130E-01 0.25 1.0 T 3 -142.9654843 -0.240526E-03 0.485E-02 0.23 1.0 T 4 -142.9653892 0.951593E-04 0.449E-02 0.22 1.0 T 5 -142.9654873 -0.980745E-04 0.115E-02 0.24 1.0 T 6 -142.9654886 -0.134084E-05 0.343E-03 0.24 3.0 T 7 -142.9654888 -0.173866E-06 0.182E-03 0.23 5.6 T 8 -142.9654888 -0.170330E-07 0.111E-03 0.23 9.2 T 9 -142.9654888 -0.234216E-07 0.513E-04 0.23 19.9 T 10 -142.9654888 -0.189607E-08 0.214E-04 0.23 47.7 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.030 sec * total energy : -140.8990670 Eh change -0.5535103E-03 Eh gradient norm : 0.0119023 Eh/α predicted -0.6350815E-03 ( 14.74%) displ. norm : 0.4935559 α lambda -0.8080014E-03 maximum displ.: 0.2336439 α in ANC's #6, #11, #10, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -142.9660420 -0.142966E+03 0.806E-02 0.25 0.0 T 2 -142.9660225 0.194215E-04 0.826E-02 0.23 1.0 T 3 -142.9660528 -0.302693E-04 0.525E-02 0.24 1.0 T 4 -142.9660582 -0.540341E-05 0.341E-02 0.25 1.0 T 5 -142.9660671 -0.884836E-05 0.829E-03 0.24 1.2 T 6 -142.9660679 -0.845177E-06 0.294E-03 0.24 3.5 T 7 -142.9660681 -0.173649E-06 0.140E-03 0.24 7.3 T 8 -142.9660681 0.185797E-07 0.697E-04 0.24 14.6 T 9 -142.9660681 -0.229010E-07 0.417E-04 0.24 24.5 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.8996374 Eh change -0.5703883E-03 Eh gradient norm : 0.0097185 Eh/α predicted -0.5024185E-03 ( -11.92%) displ. norm : 0.4879547 α lambda -0.5923461E-03 maximum displ.: 0.2388261 α in ANC's #6, #11, #10, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -142.9662318 -0.142966E+03 0.645E-02 0.24 0.0 T 2 -142.9662236 0.822176E-05 0.656E-02 0.24 1.0 T 3 -142.9662372 -0.136122E-04 0.401E-02 0.24 1.0 T 4 -142.9662378 -0.670999E-06 0.157E-02 0.24 1.0 T 5 -142.9662415 -0.369932E-05 0.398E-03 0.24 2.6 T 6 -142.9662417 -0.204060E-06 0.260E-03 0.24 3.9 T 7 -142.9662419 -0.136129E-06 0.130E-03 0.24 7.9 T 8 -142.9662419 -0.489541E-08 0.639E-04 0.24 16.0 T 9 -142.9662419 -0.785744E-08 0.283E-04 0.24 36.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -140.9001136 Eh change -0.4762353E-03 Eh gradient norm : 0.0073776 Eh/α predicted -0.3666947E-03 ( -23.00%) displ. norm : 0.5340965 α lambda -0.6619563E-03 maximum displ.: 0.2342290 α in ANC's #1, #6, #11, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -142.9702436 -0.142970E+03 0.623E-02 0.22 0.0 T 2 -142.9702271 0.165238E-04 0.743E-02 0.25 1.0 T 3 -142.9702691 -0.420108E-04 0.325E-02 0.24 1.0 T 4 -142.9702555 0.135849E-04 0.313E-02 0.23 1.0 T 5 -142.9702716 -0.160558E-04 0.617E-03 0.23 1.7 T 6 -142.9702730 -0.142909E-05 0.372E-03 0.24 2.7 T 7 -142.9702733 -0.260018E-06 0.104E-03 0.24 9.8 T 8 -142.9702733 0.191538E-07 0.856E-04 0.24 11.9 T 9 -142.9702733 -0.294544E-07 0.249E-04 0.24 41.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9005845 Eh change -0.4708741E-03 Eh gradient norm : 0.0071170 Eh/α predicted -0.4253944E-03 ( -9.66%) displ. norm : 0.6044144 α lambda -0.5053111E-03 maximum displ.: 0.3068630 α in ANC's #6, #11, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -142.9653870 -0.142965E+03 0.754E-02 0.23 0.0 T 2 -142.9653765 0.104661E-04 0.767E-02 0.24 1.0 T 3 -142.9653960 -0.195043E-04 0.449E-02 0.24 1.0 T 4 -142.9653963 -0.343573E-06 0.217E-02 0.23 1.0 T 5 -142.9654009 -0.453909E-05 0.408E-03 0.24 2.5 T 6 -142.9654011 -0.241785E-06 0.168E-03 0.24 6.1 T 7 -142.9654012 -0.616340E-07 0.134E-03 0.24 7.6 T 8 -142.9654012 -0.292877E-07 0.637E-04 0.24 16.0 T 9 -142.9654012 -0.733024E-09 0.267E-04 0.24 38.2 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9009078 Eh change -0.3232623E-03 Eh gradient norm : 0.0072775 Eh/α predicted -0.3449589E-03 ( 6.71%) displ. norm : 0.4551027 α lambda -0.3728005E-03 maximum displ.: 0.2439081 α in ANC's #1, #6, #11, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -142.9686907 -0.142969E+03 0.488E-02 0.23 0.0 T 2 -142.9686740 0.167378E-04 0.594E-02 0.25 1.0 T 3 -142.9687038 -0.298743E-04 0.258E-02 0.24 1.0 T 4 -142.9687016 0.225752E-05 0.266E-02 0.23 1.0 T 5 -142.9687064 -0.482078E-05 0.552E-03 0.23 1.8 T 6 -142.9687072 -0.791423E-06 0.284E-03 0.24 3.6 T 7 -142.9687073 -0.866061E-07 0.846E-04 0.24 12.1 T 8 -142.9687073 0.518352E-08 0.563E-04 0.24 18.1 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.030 sec * total energy : -140.9011761 Eh change -0.2683018E-03 Eh gradient norm : 0.0064897 Eh/α predicted -0.2250080E-03 ( -16.14%) displ. norm : 0.3900774 α lambda -0.2706734E-03 maximum displ.: 0.2159389 α in ANC's #1, #6, #11, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -142.9701394 -0.142970E+03 0.419E-02 0.24 0.0 T 2 -142.9701387 0.746034E-06 0.414E-02 0.24 1.0 T 3 -142.9701433 -0.460168E-05 0.237E-02 0.24 1.0 T 4 -142.9701431 0.211321E-06 0.118E-02 0.24 1.0 T 5 -142.9701444 -0.138634E-05 0.413E-03 0.24 2.5 T 6 -142.9701446 -0.146669E-06 0.990E-04 0.24 10.3 T 7 -142.9701446 -0.111776E-07 0.104E-03 0.24 9.8 T 8 -142.9701446 -0.991554E-08 0.307E-04 0.24 33.3 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.030 sec * total energy : -140.9013801 Eh change -0.2040662E-03 Eh gradient norm : 0.0049561 Eh/α predicted -0.1559312E-03 ( -23.59%) displ. norm : 0.3452025 α lambda -0.2138884E-03 maximum displ.: 0.2029304 α in ANC's #1, #6, #11, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -142.9714295 -0.142971E+03 0.381E-02 0.24 0.0 T 2 -142.9714246 0.481454E-05 0.410E-02 0.24 1.0 T 3 -142.9714325 -0.782675E-05 0.226E-02 0.24 1.0 T 4 -142.9714327 -0.274644E-06 0.204E-02 0.24 1.0 T 5 -142.9714343 -0.150578E-05 0.515E-03 0.24 2.0 T 6 -142.9714347 -0.410827E-06 0.839E-04 0.24 12.2 T 7 -142.9714347 -0.290680E-08 0.969E-04 0.24 10.5 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.030 sec * total energy : -140.9015350 Eh change -0.1549029E-03 Eh gradient norm : 0.0037810 Eh/α predicted -0.1196896E-03 ( -22.73%) displ. norm : 0.3183760 α lambda -0.1545444E-03 maximum displ.: 0.1895816 α in ANC's #1, #6, #11, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -142.9704951 -0.142970E+03 0.389E-02 0.25 0.0 T 2 -142.9704753 0.198483E-04 0.448E-02 0.24 1.0 T 3 -142.9704997 -0.244087E-04 0.254E-02 0.24 1.0 T 4 -142.9705023 -0.266957E-05 0.213E-02 0.24 1.0 T 5 -142.9705037 -0.137611E-05 0.546E-03 0.24 1.9 T 6 -142.9705042 -0.451483E-06 0.126E-03 0.24 8.1 T 7 -142.9705042 -0.636197E-08 0.763E-04 0.24 13.4 T 8 -142.9705042 -0.867061E-09 0.312E-04 0.24 32.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.030 sec * total energy : -140.9016475 Eh change -0.1124196E-03 Eh gradient norm : 0.0037801 Eh/α predicted -0.8510605E-04 ( -24.30%) displ. norm : 0.2932371 α lambda -0.1408280E-03 maximum displ.: 0.1819284 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -142.9708040 -0.142971E+03 0.346E-02 0.25 0.0 T 2 -142.9707960 0.799481E-05 0.374E-02 0.24 1.0 T 3 -142.9708061 -0.101045E-04 0.213E-02 0.25 1.0 T 4 -142.9708073 -0.119500E-05 0.202E-02 0.25 1.0 T 5 -142.9708087 -0.139366E-05 0.398E-03 0.25 2.6 T 6 -142.9708089 -0.250903E-06 0.103E-03 0.24 9.9 T 7 -142.9708089 -0.805474E-08 0.802E-04 0.25 12.7 T 8 -142.9708089 -0.417515E-10 0.301E-04 0.25 33.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.030 sec * total energy : -140.9017549 Eh change -0.1074191E-03 Eh gradient norm : 0.0042347 Eh/α predicted -0.7647315E-04 ( -28.81%) displ. norm : 0.3596050 α lambda -0.1670588E-03 maximum displ.: 0.2224551 α in ANC's #1, #6, #12, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -142.9703332 -0.142970E+03 0.424E-02 0.25 0.0 T 2 -142.9703287 0.455225E-05 0.398E-02 0.25 1.0 T 3 -142.9703338 -0.513279E-05 0.262E-02 0.25 1.0 T 4 -142.9703343 -0.516265E-06 0.235E-02 0.25 1.0 T 5 -142.9703375 -0.311593E-05 0.256E-03 0.25 4.0 T 6 -142.9703376 -0.109596E-06 0.876E-04 0.25 11.7 T 7 -142.9703376 -0.557634E-09 0.111E-03 0.25 9.2 T 8 -142.9703376 -0.799758E-08 0.300E-04 0.25 34.1 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.030 sec * total energy : -140.9018842 Eh change -0.1292903E-03 Eh gradient norm : 0.0048407 Eh/α predicted -0.9433160E-04 ( -27.04%) displ. norm : 0.3724522 α lambda -0.1789299E-03 maximum displ.: 0.2255651 α in ANC's #1, #6, #12, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -142.9701016 -0.142970E+03 0.440E-02 0.25 0.0 T 2 -142.9701011 0.451180E-06 0.352E-02 0.25 1.0 T 3 -142.9701023 -0.110978E-05 0.287E-02 0.25 1.0 T 4 -142.9701040 -0.175022E-05 0.989E-03 0.25 1.0 T 5 -142.9701052 -0.114945E-05 0.303E-03 0.25 3.4 T 6 -142.9701053 -0.116153E-06 0.103E-03 0.25 10.0 T 7 -142.9701053 -0.100307E-07 0.101E-03 0.25 10.1 T 8 -142.9701053 -0.156726E-08 0.298E-04 0.25 34.2 T 9 -142.9701053 -0.371401E-08 0.200E-04 0.25 50.9 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9020216 Eh change -0.1373970E-03 Eh gradient norm : 0.0055815 Eh/α predicted -0.1018785E-03 ( -25.85%) displ. norm : 0.3665176 α lambda -0.1817652E-03 maximum displ.: 0.2212034 α in ANC's #1, #8, #6, ... * RMSD in coord.: 0.7136122 α energy gain -0.5762089E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9441367776024574E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010032 0.010067 0.010103 0.010180 0.010327 0.010399 0.010462 0.010690 0.010814 0.010868 0.011030 Highest eigenvalues 2.084250 2.159790 2.161153 2.245659 2.246280 2.250141 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -142.9702294 -0.142970E+03 0.435E-02 0.25 0.0 T 2 -142.9702171 0.122662E-04 0.360E-02 0.26 1.0 T 3 -142.9702123 0.477410E-05 0.402E-02 0.25 1.0 T 4 -142.9702317 -0.193266E-04 0.220E-02 0.25 1.0 T 5 -142.9702356 -0.394134E-05 0.413E-03 0.25 2.5 T 6 -142.9702359 -0.280667E-06 0.201E-03 0.25 5.1 T 7 -142.9702359 -0.910563E-08 0.962E-04 0.25 10.6 T 8 -142.9702359 -0.138666E-07 0.500E-04 0.25 20.4 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.030 sec * total energy : -140.9021602 Eh change -0.1386634E-03 Eh gradient norm : 0.0048993 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0594186 α lambda -0.8789432E-04 maximum displ.: 0.0241188 α in ANC's #3, #2, #11, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -142.9708259 -0.142971E+03 0.139E-02 0.25 0.0 T 2 -142.9708257 0.184809E-06 0.118E-02 0.26 1.0 T 3 -142.9708259 -0.143933E-06 0.110E-02 0.25 1.0 T 4 -142.9708263 -0.464632E-06 0.505E-03 0.25 2.0 T 5 -142.9708266 -0.298255E-06 0.120E-03 0.25 8.5 T 6 -142.9708266 -0.287580E-07 0.537E-04 0.25 19.0 T 7 -142.9708267 -0.404364E-08 0.363E-04 0.25 28.1 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.030 sec * total energy : -140.9022312 Eh change -0.7099722E-04 Eh gradient norm : 0.0023597 Eh/α predicted -0.4462248E-04 ( -37.15%) displ. norm : 0.1507011 α lambda -0.1238912E-03 maximum displ.: 0.0669642 α in ANC's #3, #2, #11, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -142.9714772 -0.142971E+03 0.293E-02 0.25 0.0 T 2 -142.9714757 0.147484E-05 0.282E-02 0.26 1.0 T 3 -142.9714780 -0.228107E-05 0.203E-02 0.25 1.0 T 4 -142.9714786 -0.565577E-06 0.879E-03 0.25 1.2 T 5 -142.9714796 -0.102617E-05 0.270E-03 0.25 3.8 T 6 -142.9714797 -0.897434E-07 0.881E-04 0.25 11.6 T 7 -142.9714797 -0.146155E-07 0.631E-04 0.25 16.2 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.030 sec * total energy : -140.9023129 Eh change -0.8163232E-04 Eh gradient norm : 0.0022423 Eh/α predicted -0.6335269E-04 ( -22.39%) displ. norm : 0.1309453 α lambda -0.5562223E-04 maximum displ.: 0.0640130 α in ANC's #3, #2, #11, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -142.9715923 -0.142972E+03 0.210E-02 0.25 0.0 T 2 -142.9715909 0.133572E-05 0.228E-02 0.25 1.0 T 3 -142.9715926 -0.168392E-05 0.131E-02 0.25 1.0 T 4 -142.9715928 -0.180503E-06 0.607E-03 0.25 1.7 T 5 -142.9715931 -0.322660E-06 0.170E-03 0.25 6.0 T 6 -142.9715932 -0.325331E-07 0.464E-04 0.25 22.0 T 7 -142.9715932 -0.340361E-08 0.341E-04 0.25 30.0 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.030 sec * total energy : -140.9023587 Eh change -0.4586314E-04 Eh gradient norm : 0.0030799 Eh/α predicted -0.2847968E-04 ( -37.90%) displ. norm : 0.2074039 α lambda -0.8405221E-04 maximum displ.: 0.1046980 α in ANC's #3, #2, #11, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -142.9714924 -0.142971E+03 0.306E-02 0.25 0.0 T 2 -142.9714895 0.290267E-05 0.347E-02 0.25 1.0 T 3 -142.9714931 -0.366226E-05 0.182E-02 0.25 1.0 T 4 -142.9714935 -0.353682E-06 0.823E-03 0.25 1.2 T 5 -142.9714940 -0.483765E-06 0.272E-03 0.25 3.7 T 6 -142.9714940 -0.824442E-07 0.647E-04 0.25 15.8 T 7 -142.9714941 -0.416807E-08 0.435E-04 0.25 23.4 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.030 sec * total energy : -140.9024287 Eh change -0.7001860E-04 Eh gradient norm : 0.0029066 Eh/α predicted -0.4383422E-04 ( -37.40%) displ. norm : 0.2845787 α lambda -0.1055921E-03 maximum displ.: 0.1489988 α in ANC's #3, #2, #11, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -142.9712024 -0.142971E+03 0.393E-02 0.25 0.0 T 2 -142.9711993 0.307893E-05 0.419E-02 0.25 1.0 T 3 -142.9712032 -0.397664E-05 0.243E-02 0.25 1.0 T 4 -142.9712039 -0.602089E-06 0.872E-03 0.25 1.2 T 5 -142.9712046 -0.762487E-06 0.339E-03 0.25 3.0 T 6 -142.9712048 -0.143559E-06 0.944E-04 0.25 10.8 T 7 -142.9712048 -0.584825E-08 0.536E-04 0.25 19.0 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.030 sec * total energy : -140.9025168 Eh change -0.8809189E-04 Eh gradient norm : 0.0023686 Eh/α predicted -0.5707531E-04 ( -35.21%) displ. norm : 0.3334003 α lambda -0.1153472E-03 maximum displ.: 0.1800343 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -142.9708890 -0.142971E+03 0.444E-02 0.25 0.0 T 2 -142.9708874 0.162130E-05 0.413E-02 0.25 1.0 T 3 -142.9708894 -0.200170E-05 0.301E-02 0.25 1.0 T 4 -142.9708906 -0.119060E-05 0.644E-03 0.25 1.6 T 5 -142.9708914 -0.766378E-06 0.323E-03 0.25 3.2 T 6 -142.9708915 -0.148017E-06 0.132E-03 0.25 7.7 T 7 -142.9708915 -0.100903E-07 0.538E-04 0.25 19.0 T 8 -142.9708915 -0.148796E-08 0.257E-04 0.25 39.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.030 sec * total energy : -140.9026163 Eh change -0.9943344E-04 Eh gradient norm : 0.0025000 Eh/α predicted -0.6409375E-04 ( -35.54%) displ. norm : 0.3825925 α lambda -0.1372863E-03 maximum displ.: 0.2111803 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -142.9706809 -0.142971E+03 0.501E-02 0.26 0.0 T 2 -142.9706804 0.500827E-06 0.390E-02 0.25 1.0 T 3 -142.9706795 0.878048E-06 0.384E-02 0.26 1.0 T 4 -142.9706830 -0.352303E-05 0.738E-03 0.26 1.4 T 5 -142.9706836 -0.582160E-06 0.195E-03 0.25 5.2 T 6 -142.9706836 -0.355779E-07 0.881E-04 0.25 11.6 T 7 -142.9706836 -0.569386E-08 0.854E-04 0.25 12.0 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.030 sec * total energy : -140.9027375 Eh change -0.1211966E-03 Eh gradient norm : 0.0031397 Eh/α predicted -0.7869111E-04 ( -35.07%) displ. norm : 0.4510738 α lambda -0.1704001E-03 maximum displ.: 0.2536761 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -142.9705132 -0.142971E+03 0.590E-02 0.26 0.0 T 2 -142.9705123 0.821613E-06 0.410E-02 0.25 1.0 T 3 -142.9705004 0.119014E-04 0.513E-02 0.26 1.0 T 4 -142.9705156 -0.151600E-04 0.160E-02 0.26 1.0 T 5 -142.9705169 -0.126429E-05 0.341E-03 0.26 3.0 T 6 -142.9705170 -0.142696E-06 0.135E-03 0.26 7.5 T 7 -142.9705170 -0.669061E-08 0.953E-04 0.26 10.7 T 8 -142.9705170 -0.989314E-08 0.303E-04 0.26 33.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.030 sec * total energy : -140.9028853 Eh change -0.1478497E-03 Eh gradient norm : 0.0036150 Eh/α predicted -0.1025361E-03 ( -30.65%) displ. norm : 0.4859983 α lambda -0.1792115E-03 maximum displ.: 0.2792296 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -142.9704132 -0.142970E+03 0.632E-02 0.26 0.0 T 2 -142.9704117 0.146192E-05 0.428E-02 0.26 1.0 T 3 -142.9703848 0.268728E-04 0.608E-02 0.26 1.0 T 4 -142.9704162 -0.313520E-04 0.182E-02 0.26 1.0 T 5 -142.9704177 -0.148989E-05 0.409E-03 0.26 2.5 T 6 -142.9704179 -0.199610E-06 0.127E-03 0.26 8.0 T 7 -142.9704179 0.732169E-08 0.116E-03 0.26 8.8 T 8 -142.9704179 -0.204786E-07 0.344E-04 0.26 29.7 T 9 -142.9704179 -0.263373E-08 0.190E-04 0.26 53.7 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9030384 Eh change -0.1530894E-03 Eh gradient norm : 0.0035384 Eh/α predicted -0.1107708E-03 ( -27.64%) displ. norm : 0.4836661 α lambda -0.1702185E-03 maximum displ.: 0.2841444 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -142.9706432 -0.142971E+03 0.621E-02 0.26 0.0 T 2 -142.9706425 0.634709E-06 0.430E-02 0.26 1.0 T 3 -142.9706260 0.165757E-04 0.577E-02 0.26 1.0 T 4 -142.9706460 -0.200761E-04 0.153E-02 0.26 1.0 T 5 -142.9706476 -0.154429E-05 0.382E-03 0.26 2.7 T 6 -142.9706477 -0.167470E-06 0.113E-03 0.26 9.0 T 7 -142.9706477 0.827629E-08 0.125E-03 0.26 8.2 T 8 -142.9706478 -0.221663E-07 0.315E-04 0.26 32.4 T 9 -142.9706478 -0.186697E-08 0.177E-04 0.26 57.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -140.9031848 Eh change -0.1464360E-03 Eh gradient norm : 0.0029785 Eh/α predicted -0.1050193E-03 ( -28.28%) displ. norm : 0.4923148 α lambda -0.1692953E-03 maximum displ.: 0.2947149 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -142.9711449 -0.142971E+03 0.620E-02 0.26 0.0 T 2 -142.9711447 0.155893E-06 0.449E-02 0.26 1.0 T 3 -142.9711380 0.673263E-05 0.521E-02 0.26 1.0 T 4 -142.9711477 -0.968897E-05 0.119E-02 0.26 1.0 T 5 -142.9711495 -0.185298E-05 0.345E-03 0.26 3.0 T 6 -142.9711497 -0.136557E-06 0.124E-03 0.26 8.2 T 7 -142.9711497 -0.162373E-07 0.120E-03 0.26 8.5 T 8 -142.9711497 -0.676724E-08 0.379E-04 0.26 26.9 T 9 -142.9711497 -0.451925E-08 0.173E-04 0.26 58.9 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9033325 Eh change -0.1476345E-03 Eh gradient norm : 0.0024128 Eh/α predicted -0.1051658E-03 ( -28.77%) displ. norm : 0.5331417 α lambda -0.1790774E-03 maximum displ.: 0.3228125 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -142.9715750 -0.142972E+03 0.657E-02 0.26 0.0 T 2 -142.9715744 0.590470E-06 0.499E-02 0.26 1.0 T 3 -142.9715716 0.284096E-05 0.513E-02 0.26 1.0 T 4 -142.9715785 -0.693611E-05 0.102E-02 0.26 1.0 T 5 -142.9715806 -0.213857E-05 0.277E-03 0.26 3.7 T 6 -142.9715808 -0.112328E-06 0.123E-03 0.26 8.3 T 7 -142.9715808 -0.185144E-07 0.105E-03 0.26 9.8 T 8 -142.9715808 -0.267411E-08 0.456E-04 0.26 22.4 T 9 -142.9715808 -0.438723E-08 0.250E-04 0.26 40.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -140.9034912 Eh change -0.1586769E-03 Eh gradient norm : 0.0025292 Eh/α predicted -0.1149934E-03 ( -27.53%) displ. norm : 0.5928889 α lambda -0.1925683E-03 maximum displ.: 0.3617641 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -142.9718445 -0.142972E+03 0.708E-02 0.26 0.0 T 2 -142.9718426 0.192042E-05 0.559E-02 0.27 1.0 T 3 -142.9718414 0.118994E-05 0.536E-02 0.26 1.0 T 4 -142.9718487 -0.726295E-05 0.147E-02 0.26 1.0 T 5 -142.9718517 -0.306661E-05 0.294E-03 0.26 3.5 T 6 -142.9718519 -0.170368E-06 0.160E-03 0.26 6.4 T 7 -142.9718519 -0.331199E-07 0.162E-03 0.26 6.3 T 8 -142.9718520 -0.143492E-07 0.464E-04 0.26 22.0 T 9 -142.9718520 -0.443623E-08 0.202E-04 0.26 50.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -140.9036607 Eh change -0.1695221E-03 Eh gradient norm : 0.0030490 Eh/α predicted -0.1301338E-03 ( -23.23%) displ. norm : 0.6386609 α lambda -0.1918367E-03 maximum displ.: 0.3921526 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -142.9717816 -0.142972E+03 0.734E-02 0.26 0.0 T 2 -142.9717784 0.318608E-05 0.599E-02 0.27 1.0 T 3 -142.9717787 -0.313612E-06 0.551E-02 0.26 1.0 T 4 -142.9717861 -0.741290E-05 0.193E-02 0.26 1.0 T 5 -142.9717902 -0.409466E-05 0.368E-03 0.26 2.8 T 6 -142.9717905 -0.271206E-06 0.211E-03 0.27 4.8 T 7 -142.9717906 -0.573032E-07 0.139E-03 0.26 7.3 T 8 -142.9717906 -0.615003E-08 0.453E-04 0.26 22.5 T 9 -142.9717906 -0.586493E-08 0.204E-04 0.26 50.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -140.9038284 Eh change -0.1676833E-03 Eh gradient norm : 0.0031760 Eh/α predicted -0.1350453E-03 ( -19.46%) displ. norm : 0.6589060 α lambda -0.1830790E-03 maximum displ.: 0.4080338 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -142.9721086 -0.142972E+03 0.721E-02 0.26 0.0 T 2 -142.9721050 0.363059E-05 0.609E-02 0.27 1.0 T 3 -142.9721076 -0.256581E-05 0.536E-02 0.27 1.0 T 4 -142.9721135 -0.594111E-05 0.208E-02 0.27 1.0 T 5 -142.9721184 -0.483789E-05 0.449E-03 0.27 2.3 T 6 -142.9721187 -0.388804E-06 0.216E-03 0.27 4.7 T 7 -142.9721188 -0.586941E-07 0.141E-03 0.27 7.2 T 8 -142.9721188 -0.495237E-08 0.439E-04 0.27 23.3 T 9 -142.9721188 -0.658559E-08 0.196E-04 0.27 52.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -140.9039880 Eh change -0.1595979E-03 Eh gradient norm : 0.0025888 Eh/α predicted -0.1312858E-03 ( -17.74%) displ. norm : 0.6823928 α lambda -0.1744243E-03 maximum displ.: 0.4264970 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -142.9719411 -0.142972E+03 0.713E-02 0.27 0.0 T 2 -142.9719382 0.290111E-05 0.611E-02 0.28 1.0 T 3 -142.9719414 -0.326196E-05 0.532E-02 0.27 1.0 T 4 -142.9719461 -0.467331E-05 0.202E-02 0.27 1.0 T 5 -142.9719512 -0.512280E-05 0.493E-03 0.27 2.1 T 6 -142.9719517 -0.477752E-06 0.202E-03 0.27 5.1 T 7 -142.9719518 -0.486422E-07 0.149E-03 0.27 6.8 T 8 -142.9719518 -0.609850E-08 0.410E-04 0.27 24.9 T 9 -142.9719518 -0.656374E-08 0.170E-04 0.27 60.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9041464 Eh change -0.1584172E-03 Eh gradient norm : 0.0022450 Eh/α predicted -0.1278241E-03 ( -19.31%) displ. norm : 0.7072760 α lambda -0.1950092E-03 maximum displ.: 0.4467008 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -142.9734344 -0.142973E+03 0.704E-02 0.27 0.0 T 2 -142.9734312 0.315349E-05 0.629E-02 0.28 1.0 T 3 -142.9734375 -0.627749E-05 0.520E-02 0.28 1.0 T 4 -142.9734405 -0.300752E-05 0.203E-02 0.28 1.0 T 5 -142.9734467 -0.618450E-05 0.588E-03 0.28 1.7 T 6 -142.9734473 -0.642227E-06 0.198E-03 0.28 5.2 T 7 -142.9734474 -0.474099E-07 0.162E-03 0.28 6.3 T 8 -142.9734474 -0.906067E-08 0.452E-04 0.28 22.6 T 9 -142.9734474 -0.731373E-08 0.167E-04 0.28 61.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9043243 Eh change -0.1779176E-03 Eh gradient norm : 0.0027932 Eh/α predicted -0.1462831E-03 ( -17.78%) displ. norm : 0.8591938 α lambda -0.2408503E-03 maximum displ.: 0.5478604 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -142.9715220 -0.142972E+03 0.853E-02 0.28 0.0 T 2 -142.9715204 0.153726E-05 0.733E-02 0.29 1.0 T 3 -142.9715254 -0.500143E-05 0.646E-02 0.28 1.0 T 4 -142.9715294 -0.398039E-05 0.201E-02 0.28 1.0 T 5 -142.9715381 -0.872798E-05 0.650E-03 0.28 1.6 T 6 -142.9715389 -0.811261E-06 0.210E-03 0.28 4.9 T 7 -142.9715390 -0.397710E-07 0.197E-03 0.28 5.2 T 8 -142.9715390 -0.217967E-07 0.552E-04 0.28 18.5 T 9 -142.9715390 -0.912365E-08 0.153E-04 0.28 66.6 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -140.9045420 Eh change -0.2177075E-03 Eh gradient norm : 0.0046395 Eh/α predicted -0.2093279E-03 ( -3.85%) displ. norm : 0.7149224 α lambda -0.2954186E-03 maximum displ.: 0.4593179 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -142.9766988 -0.142977E+03 0.670E-02 0.28 0.0 T 2 -142.9766955 0.334581E-05 0.684E-02 0.29 1.0 T 3 -142.9767109 -0.153763E-04 0.451E-02 0.29 1.0 T 4 -142.9767078 0.305905E-05 0.165E-02 0.29 1.0 T 5 -142.9767166 -0.882852E-05 0.728E-03 0.29 1.4 T 6 -142.9767174 -0.770041E-06 0.197E-03 0.29 5.2 T 7 -142.9767175 -0.396383E-07 0.138E-03 0.29 7.4 T 8 -142.9767175 -0.167790E-07 0.784E-04 0.29 13.0 T 9 -142.9767175 -0.103561E-07 0.227E-04 0.29 44.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -140.9047612 Eh change -0.2192204E-03 Eh gradient norm : 0.0067216 Eh/α predicted -0.2232086E-03 ( 1.82%) displ. norm : 0.7436306 α lambda -0.2819590E-03 maximum displ.: 0.4846132 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -142.9722640 -0.142972E+03 0.743E-02 0.29 0.0 T 2 -142.9722652 -0.112088E-05 0.625E-02 0.30 1.0 T 3 -142.9722681 -0.295547E-05 0.569E-02 0.29 1.0 T 4 -142.9722704 -0.227019E-05 0.128E-02 0.29 1.0 T 5 -142.9722771 -0.675361E-05 0.634E-03 0.29 1.6 T 6 -142.9722778 -0.632848E-06 0.193E-03 0.29 5.3 T 7 -142.9722778 -0.155422E-07 0.162E-03 0.29 6.3 T 8 -142.9722778 -0.218078E-07 0.664E-04 0.29 15.4 T 9 -142.9722778 -0.108590E-07 0.224E-04 0.29 45.5 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9049657 Eh change -0.2044279E-03 Eh gradient norm : 0.0064226 Eh/α predicted -0.2189412E-03 ( 7.10%) displ. norm : 0.5523790 α lambda -0.2246057E-03 maximum displ.: 0.3667783 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -142.9715066 -0.142972E+03 0.527E-02 0.29 0.0 T 2 -142.9715052 0.140325E-05 0.508E-02 0.30 1.0 T 3 -142.9715126 -0.748607E-05 0.369E-02 0.29 1.0 T 4 -142.9715116 0.107691E-05 0.126E-02 0.29 1.0 T 5 -142.9715170 -0.539352E-05 0.563E-03 0.29 1.8 T 6 -142.9715174 -0.403143E-06 0.159E-03 0.30 6.4 T 7 -142.9715174 -0.233692E-07 0.110E-03 0.29 9.2 T 8 -142.9715174 -0.434702E-08 0.598E-04 0.29 17.1 T 9 -142.9715174 -0.644408E-08 0.190E-04 0.29 53.8 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9051439 Eh change -0.1782437E-03 Eh gradient norm : 0.0047239 Eh/α predicted -0.1465734E-03 ( -17.77%) displ. norm : 0.4619640 α lambda -0.2422086E-03 maximum displ.: 0.3052334 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -142.9747590 -0.142975E+03 0.470E-02 0.29 0.0 T 2 -142.9747559 0.311689E-05 0.490E-02 0.30 1.0 T 3 -142.9747682 -0.122981E-04 0.314E-02 0.29 1.0 T 4 -142.9747657 0.243643E-05 0.161E-02 0.29 1.0 T 5 -142.9747715 -0.573125E-05 0.592E-03 0.29 1.7 T 6 -142.9747720 -0.585968E-06 0.180E-03 0.29 5.7 T 7 -142.9747721 -0.473627E-07 0.107E-03 0.29 9.6 T 8 -142.9747721 0.517844E-10 0.572E-04 0.29 17.8 T 9 -142.9747721 -0.474645E-08 0.196E-04 0.29 52.2 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9053001 Eh change -0.1561972E-03 Eh gradient norm : 0.0049349 Eh/α predicted -0.1469513E-03 ( -5.92%) displ. norm : 0.6974611 α lambda -0.2360011E-03 maximum displ.: 0.4679448 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -142.9722372 -0.142972E+03 0.652E-02 0.29 0.0 T 2 -142.9722404 -0.320432E-05 0.527E-02 0.30 1.0 T 3 -142.9722450 -0.462222E-05 0.501E-02 0.29 1.0 T 4 -142.9722441 0.923660E-06 0.164E-02 0.29 1.0 T 5 -142.9722534 -0.926524E-05 0.584E-03 0.29 1.7 T 6 -142.9722539 -0.542926E-06 0.191E-03 0.29 5.3 T 7 -142.9722539 -0.336393E-07 0.167E-03 0.29 6.1 T 8 -142.9722540 -0.159495E-07 0.627E-04 0.29 16.3 T 9 -142.9722540 -0.676832E-08 0.203E-04 0.29 50.4 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9054671 Eh change -0.1670532E-03 Eh gradient norm : 0.0064097 Eh/α predicted -0.1754081E-03 ( 5.00%) displ. norm : 0.5551350 α lambda -0.2289711E-03 maximum displ.: 0.3769055 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -142.9739888 -0.142974E+03 0.516E-02 0.28 0.0 T 2 -142.9739855 0.330329E-05 0.518E-02 0.30 1.0 T 3 -142.9740014 -0.158608E-04 0.357E-02 0.29 1.0 T 4 -142.9739973 0.404987E-05 0.182E-02 0.29 1.0 T 5 -142.9740061 -0.878294E-05 0.634E-03 0.29 1.6 T 6 -142.9740068 -0.671175E-06 0.199E-03 0.29 5.1 T 7 -142.9740069 -0.602554E-07 0.121E-03 0.29 8.4 T 8 -142.9740069 -0.720786E-08 0.616E-04 0.29 16.6 T 9 -142.9740069 -0.300531E-08 0.256E-04 0.29 39.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -140.9056620 Eh change -0.1948243E-03 Eh gradient norm : 0.0065490 Eh/α predicted -0.1497711E-03 ( -23.13%) displ. norm : 0.6614063 α lambda -0.3124049E-03 maximum displ.: 0.4510395 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -142.9771523 -0.142977E+03 0.622E-02 0.28 0.0 T 2 -142.9771488 0.344782E-05 0.619E-02 0.30 1.0 T 3 -142.9771696 -0.207867E-04 0.428E-02 0.29 1.0 T 4 -142.9771637 0.591563E-05 0.208E-02 0.29 1.0 T 5 -142.9771760 -0.123133E-04 0.761E-03 0.29 1.3 T 6 -142.9771768 -0.825894E-06 0.205E-03 0.29 5.0 T 7 -142.9771769 -0.717767E-07 0.137E-03 0.29 7.4 T 8 -142.9771769 -0.106902E-07 0.630E-04 0.29 16.2 T 9 -142.9771769 -0.500646E-08 0.261E-04 0.29 39.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9059145 Eh change -0.2525537E-03 Eh gradient norm : 0.0061958 Eh/α predicted -0.2245400E-03 ( -11.09%) displ. norm : 0.7071434 α lambda -0.2934129E-03 maximum displ.: 0.4882243 α in ANC's #3, #2, #4, ... * RMSD in coord.: 1.2735516 α energy gain -0.3892949E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9589894662033863E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010071 0.010125 0.010174 0.010218 0.010369 0.010506 0.010625 0.010716 0.010909 0.011078 0.011488 Highest eigenvalues 2.085973 2.161122 2.165002 2.246273 2.247928 2.259007 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -142.9777750 -0.142978E+03 0.655E-02 0.29 0.0 T 2 -142.9777730 0.200855E-05 0.717E-02 0.30 1.0 T 3 -142.9778011 -0.281440E-04 0.403E-02 0.30 1.0 T 4 -142.9777917 0.945773E-05 0.213E-02 0.29 1.0 T 5 -142.9778055 -0.137890E-04 0.866E-03 0.29 1.2 T 6 -142.9778065 -0.105854E-05 0.186E-03 0.30 5.5 T 7 -142.9778066 -0.575055E-07 0.139E-03 0.29 7.3 T 8 -142.9778066 -0.147240E-07 0.582E-04 0.29 17.5 T 9 -142.9778066 -0.510423E-08 0.258E-04 0.29 39.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9061735 Eh change -0.2589778E-03 Eh gradient norm : 0.0069060 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0687403 α lambda -0.1247312E-03 maximum displ.: 0.0383137 α in ANC's #9, #25, #5, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -142.9770180 -0.142977E+03 0.165E-02 0.30 0.0 T 2 -142.9770186 -0.622598E-06 0.139E-02 0.30 1.0 T 3 -142.9770190 -0.381113E-06 0.108E-02 0.30 1.0 T 4 -142.9770189 0.755957E-07 0.359E-03 0.30 2.8 T 5 -142.9770192 -0.312997E-06 0.183E-03 0.30 5.6 T 6 -142.9770192 -0.184001E-07 0.466E-04 0.30 21.9 T 7 -142.9770192 -0.344801E-08 0.223E-04 0.30 45.8 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.030 sec * total energy : -140.9062761 Eh change -0.1025844E-03 Eh gradient norm : 0.0028443 Eh/α predicted -0.6678227E-04 ( -34.90%) displ. norm : 0.1627374 α lambda -0.1609942E-03 maximum displ.: 0.0957870 α in ANC's #9, #5, #3, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -142.9760801 -0.142976E+03 0.304E-02 0.30 0.0 T 2 -142.9760794 0.689661E-06 0.309E-02 0.30 1.0 T 3 -142.9760819 -0.248196E-05 0.184E-02 0.30 1.0 T 4 -142.9760818 0.559663E-07 0.100E-02 0.30 1.0 T 5 -142.9760827 -0.884720E-06 0.298E-03 0.30 3.4 T 6 -142.9760828 -0.107712E-06 0.993E-04 0.30 10.3 T 7 -142.9760828 -0.919215E-08 0.604E-04 0.30 16.9 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.030 sec * total energy : -140.9063860 Eh change -0.1099249E-03 Eh gradient norm : 0.0034979 Eh/α predicted -0.8263090E-04 ( -24.83%) displ. norm : 0.1666590 α lambda -0.9528808E-04 maximum displ.: 0.0993547 α in ANC's #9, #5, #3, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -142.9759015 -0.142976E+03 0.275E-02 0.30 0.0 T 2 -142.9758998 0.167113E-05 0.284E-02 0.30 1.0 T 3 -142.9759022 -0.241521E-05 0.176E-02 0.30 1.0 T 4 -142.9759026 -0.396205E-06 0.967E-03 0.30 1.1 T 5 -142.9759031 -0.519954E-06 0.232E-03 0.30 4.4 T 6 -142.9759032 -0.765964E-07 0.852E-04 0.30 12.0 T 7 -142.9759032 -0.663573E-08 0.474E-04 0.30 21.5 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.030 sec * total energy : -140.9064647 Eh change -0.7868218E-04 Eh gradient norm : 0.0046624 Eh/α predicted -0.4896790E-04 ( -37.76%) displ. norm : 0.2574446 α lambda -0.1387833E-03 maximum displ.: 0.1484583 α in ANC's #9, #5, #3, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -142.9761215 -0.142976E+03 0.385E-02 0.30 0.0 T 2 -142.9761156 0.587406E-05 0.423E-02 0.31 1.0 T 3 -142.9761237 -0.811632E-05 0.247E-02 0.30 1.0 T 4 -142.9761243 -0.535035E-06 0.136E-02 0.30 1.0 T 5 -142.9761257 -0.143337E-05 0.381E-03 0.30 2.7 T 6 -142.9761259 -0.207196E-06 0.115E-03 0.30 8.9 T 7 -142.9761259 -0.187938E-07 0.694E-04 0.30 14.7 T 8 -142.9761259 -0.273272E-08 0.223E-04 0.30 45.7 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.030 sec * total energy : -140.9065820 Eh change -0.1173522E-03 Eh gradient norm : 0.0040756 Eh/α predicted -0.7399215E-04 ( -36.95%) displ. norm : 0.3654556 α lambda -0.1790940E-03 maximum displ.: 0.2071242 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -142.9764372 -0.142976E+03 0.523E-02 0.30 0.0 T 2 -142.9764250 0.122012E-04 0.591E-02 0.31 1.0 T 3 -142.9764424 -0.174058E-04 0.329E-02 0.30 1.0 T 4 -142.9764425 -0.658446E-08 0.169E-02 0.30 1.0 T 5 -142.9764459 -0.341797E-05 0.539E-03 0.30 1.9 T 6 -142.9764463 -0.411024E-06 0.126E-03 0.30 8.1 T 7 -142.9764463 -0.221658E-07 0.750E-04 0.30 13.6 T 8 -142.9764463 -0.943217E-08 0.403E-04 0.30 25.3 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.030 sec * total energy : -140.9067305 Eh change -0.1484309E-03 Eh gradient norm : 0.0033694 Eh/α predicted -0.1015179E-03 ( -31.61%) displ. norm : 0.4306254 α lambda -0.1927264E-03 maximum displ.: 0.2402274 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -142.9766826 -0.142977E+03 0.607E-02 0.30 0.0 T 2 -142.9766650 0.175781E-04 0.705E-02 0.31 1.0 T 3 -142.9766907 -0.256695E-04 0.370E-02 0.30 1.0 T 4 -142.9766897 0.954301E-06 0.198E-02 0.30 1.0 T 5 -142.9766949 -0.515557E-05 0.596E-03 0.30 1.7 T 6 -142.9766955 -0.608342E-06 0.154E-03 0.30 6.6 T 7 -142.9766955 -0.239714E-07 0.998E-04 0.30 10.2 T 8 -142.9766955 -0.449344E-08 0.447E-04 0.30 22.8 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.030 sec * total energy : -140.9068965 Eh change -0.1660329E-03 Eh gradient norm : 0.0042405 Eh/α predicted -0.1142339E-03 ( -31.20%) displ. norm : 0.5420978 α lambda -0.2536756E-03 maximum displ.: 0.2970080 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -142.9768766 -0.142977E+03 0.771E-02 0.29 0.0 T 2 -142.9768517 0.248990E-04 0.890E-02 0.30 1.0 T 3 -142.9768902 -0.385115E-04 0.463E-02 0.30 1.0 T 4 -142.9768876 0.265765E-05 0.266E-02 0.29 1.0 T 5 -142.9768967 -0.912636E-05 0.688E-03 0.30 1.5 T 6 -142.9768978 -0.108054E-05 0.221E-03 0.30 4.6 T 7 -142.9768978 -0.224592E-07 0.134E-03 0.30 7.6 T 8 -142.9768978 -0.752487E-08 0.596E-04 0.30 17.1 T 9 -142.9768978 -0.571700E-08 0.260E-04 0.30 39.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9071166 Eh change -0.2200556E-03 Eh gradient norm : 0.0054723 Eh/α predicted -0.1641153E-03 ( -25.42%) displ. norm : 0.6152983 α lambda -0.3032037E-03 maximum displ.: 0.3279416 α in ANC's #9, #5, #7, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -142.9771403 -0.142977E+03 0.879E-02 0.29 0.0 T 2 -142.9771139 0.264646E-04 0.100E-01 0.30 1.0 T 3 -142.9771591 -0.452923E-04 0.523E-02 0.29 1.0 T 4 -142.9771534 0.573161E-05 0.319E-02 0.29 1.0 T 5 -142.9771672 -0.138193E-04 0.750E-03 0.29 1.4 T 6 -142.9771688 -0.153301E-05 0.264E-03 0.29 3.9 T 7 -142.9771688 -0.282610E-07 0.158E-03 0.29 6.4 T 8 -142.9771688 -0.839250E-08 0.775E-04 0.29 13.2 T 9 -142.9771688 -0.104623E-07 0.317E-04 0.29 32.2 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9073684 Eh change -0.2518825E-03 Eh gradient norm : 0.0055636 Eh/α predicted -0.2089975E-03 ( -17.03%) displ. norm : 0.6032960 α lambda -0.2840641E-03 maximum displ.: 0.3058934 α in ANC's #9, #5, #3, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -142.9775025 -0.142978E+03 0.843E-02 0.28 0.0 T 2 -142.9774840 0.184769E-04 0.957E-02 0.30 1.0 T 3 -142.9775229 -0.388389E-04 0.491E-02 0.29 1.0 T 4 -142.9775143 0.861287E-05 0.317E-02 0.29 1.0 T 5 -142.9775295 -0.152819E-04 0.748E-03 0.29 1.4 T 6 -142.9775311 -0.154178E-05 0.264E-03 0.29 3.9 T 7 -142.9775311 -0.317063E-07 0.155E-03 0.29 6.6 T 8 -142.9775311 -0.583984E-08 0.809E-04 0.29 12.6 T 9 -142.9775311 -0.126226E-07 0.328E-04 0.29 31.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.030 sec * total energy : -140.9075888 Eh change -0.2203508E-03 Eh gradient norm : 0.0043392 Eh/α predicted -0.1937278E-03 ( -12.08%) displ. norm : 0.5235002 α lambda -0.1927198E-03 maximum displ.: 0.2537287 α in ANC's #9, #5, #3, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -142.9770385 -0.142977E+03 0.710E-02 0.29 0.0 T 2 -142.9770266 0.119048E-04 0.801E-02 0.30 1.0 T 3 -142.9770521 -0.254860E-04 0.416E-02 0.29 1.0 T 4 -142.9770461 0.596851E-05 0.242E-02 0.29 1.0 T 5 -142.9770568 -0.107091E-04 0.654E-03 0.29 1.6 T 6 -142.9770578 -0.954423E-06 0.207E-03 0.29 4.9 T 7 -142.9770578 -0.192129E-07 0.127E-03 0.29 8.0 T 8 -142.9770578 -0.550369E-08 0.637E-04 0.29 16.0 T 9 -142.9770578 -0.858435E-08 0.273E-04 0.29 37.3 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9077378 Eh change -0.1490253E-03 Eh gradient norm : 0.0035816 Eh/α predicted -0.1227686E-03 ( -17.62%) displ. norm : 0.4452624 α lambda -0.1548501E-03 maximum displ.: 0.1926154 α in ANC's #9, #5, #3, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -142.9783339 -0.142978E+03 0.588E-02 0.29 0.0 T 2 -142.9783290 0.491287E-05 0.613E-02 0.30 1.0 T 3 -142.9783407 -0.116811E-04 0.362E-02 0.30 1.0 T 4 -142.9783375 0.312906E-05 0.186E-02 0.29 1.0 T 5 -142.9783443 -0.680838E-05 0.512E-03 0.30 2.0 T 6 -142.9783449 -0.511242E-06 0.167E-03 0.30 6.1 T 7 -142.9783449 -0.114288E-07 0.105E-03 0.30 9.8 T 8 -142.9783449 -0.597134E-08 0.487E-04 0.30 21.0 T 9 -142.9783449 -0.518835E-08 0.256E-04 0.30 39.8 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9078606 Eh change -0.1227441E-03 Eh gradient norm : 0.0038412 Eh/α predicted -0.9280074E-04 ( -24.39%) displ. norm : 0.5043062 α lambda -0.1595911E-03 maximum displ.: 0.2154338 α in ANC's #5, #9, #3, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -142.9765843 -0.142977E+03 0.683E-02 0.30 0.0 T 2 -142.9765750 0.934815E-05 0.707E-02 0.30 1.0 T 3 -142.9765886 -0.136139E-04 0.442E-02 0.30 1.0 T 4 -142.9765893 -0.716785E-06 0.167E-02 0.30 1.0 T 5 -142.9765945 -0.519025E-05 0.519E-03 0.30 2.0 T 6 -142.9765949 -0.443293E-06 0.165E-03 0.30 6.2 T 7 -142.9765949 -0.152209E-07 0.113E-03 0.30 9.0 T 8 -142.9765949 -0.107416E-07 0.461E-04 0.30 22.1 T 9 -142.9765949 -0.479528E-08 0.241E-04 0.30 42.4 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9079824 Eh change -0.1218722E-03 Eh gradient norm : 0.0045835 Eh/α predicted -0.1000924E-03 ( -17.87%) displ. norm : 0.3926204 α lambda -0.1879795E-03 maximum displ.: 0.1494703 α in ANC's #3, #10, #5, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -142.9824449 -0.142982E+03 0.534E-02 0.31 0.0 T 2 -142.9824476 -0.268810E-05 0.364E-02 0.31 1.0 T 3 -142.9824431 0.452872E-05 0.430E-02 0.31 1.0 T 4 -142.9824491 -0.602686E-05 0.652E-03 0.31 1.6 T 5 -142.9824503 -0.116431E-05 0.315E-03 0.31 3.2 T 6 -142.9824505 -0.230498E-06 0.147E-03 0.31 7.0 T 7 -142.9824505 -0.242011E-07 0.104E-03 0.31 9.8 T 8 -142.9824505 -0.618689E-08 0.328E-04 0.31 31.1 T 9 -142.9824505 -0.132425E-08 0.229E-04 0.31 44.5 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9080911 Eh change -0.1086687E-03 Eh gradient norm : 0.0061813 Eh/α predicted -0.1084789E-03 ( -0.17%) displ. norm : 0.3987073 α lambda -0.1452254E-03 maximum displ.: 0.1638920 α in ANC's #5, #3, #9, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -142.9785738 -0.142979E+03 0.572E-02 0.31 0.0 T 2 -142.9785680 0.576991E-05 0.540E-02 0.31 1.0 T 3 -142.9785731 -0.509598E-05 0.421E-02 0.31 1.0 T 4 -142.9785776 -0.451625E-05 0.116E-02 0.31 1.0 T 5 -142.9785797 -0.201634E-05 0.430E-03 0.31 2.4 T 6 -142.9785799 -0.208671E-06 0.128E-03 0.31 8.0 T 7 -142.9785799 -0.287781E-07 0.792E-04 0.31 12.9 T 8 -142.9785799 -0.261753E-08 0.395E-04 0.31 25.8 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.030 sec * total energy : -140.9081961 Eh change -0.1049625E-03 Eh gradient norm : 0.0050465 Eh/α predicted -0.8417414E-04 ( -19.81%) displ. norm : 0.2989879 α lambda -0.1376557E-03 maximum displ.: 0.1179806 α in ANC's #10, #3, #16, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -142.9783567 -0.142978E+03 0.433E-02 0.31 0.0 T 2 -142.9783573 -0.591211E-06 0.317E-02 0.31 1.0 T 3 -142.9783532 0.402764E-05 0.391E-02 0.31 1.0 T 4 -142.9783590 -0.578008E-05 0.784E-03 0.31 1.3 T 5 -142.9783606 -0.153559E-05 0.395E-03 0.31 2.6 T 6 -142.9783607 -0.119850E-06 0.100E-03 0.31 10.2 T 7 -142.9783607 -0.937425E-08 0.706E-04 0.31 14.5 T 8 -142.9783607 -0.157002E-08 0.317E-04 0.31 32.2 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.030 sec * total energy : -140.9083010 Eh change -0.1048827E-03 Eh gradient norm : 0.0038565 Eh/α predicted -0.7498600E-04 ( -28.50%) displ. norm : 0.3826467 α lambda -0.1300865E-03 maximum displ.: 0.1543348 α in ANC's #10, #3, #16, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -142.9776725 -0.142978E+03 0.549E-02 0.31 0.0 T 2 -142.9776743 -0.180185E-05 0.378E-02 0.31 1.0 T 3 -142.9776694 0.497875E-05 0.457E-02 0.31 1.0 T 4 -142.9776758 -0.646035E-05 0.850E-03 0.31 1.2 T 5 -142.9776780 -0.217329E-05 0.316E-03 0.31 3.2 T 6 -142.9776781 -0.888112E-07 0.102E-03 0.31 10.0 T 7 -142.9776781 -0.586112E-08 0.717E-04 0.31 14.2 T 8 -142.9776781 -0.593573E-08 0.426E-04 0.31 24.0 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.031 sec * total energy : -140.9083972 Eh change -0.9621484E-04 Eh gradient norm : 0.0034350 Eh/α predicted -0.7457171E-04 ( -22.49%) displ. norm : 0.3375324 α lambda -0.9277335E-04 maximum displ.: 0.1411711 α in ANC's #10, #3, #16, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -142.9782023 -0.142978E+03 0.479E-02 0.31 0.0 T 2 -142.9782034 -0.110940E-05 0.331E-02 0.31 1.0 T 3 -142.9781991 0.433287E-05 0.380E-02 0.31 1.0 T 4 -142.9782049 -0.585523E-05 0.140E-02 0.31 1.0 T 5 -142.9782067 -0.173196E-05 0.406E-03 0.31 2.5 T 6 -142.9782069 -0.201208E-06 0.820E-04 0.31 12.4 T 7 -142.9782069 0.943842E-08 0.920E-04 0.31 11.1 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.030 sec * total energy : -140.9084624 Eh change -0.6520442E-04 Eh gradient norm : 0.0028124 Eh/α predicted -0.5167192E-04 ( -20.75%) displ. norm : 0.3446543 α lambda -0.5767482E-04 maximum displ.: 0.1477356 α in ANC's #3, #5, #10, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -142.9773998 -0.142977E+03 0.474E-02 0.31 0.0 T 2 -142.9773998 0.876838E-07 0.371E-02 0.31 1.0 T 3 -142.9773998 -0.982530E-07 0.333E-02 0.31 1.0 T 4 -142.9774017 -0.189855E-05 0.808E-03 0.31 1.3 T 5 -142.9774029 -0.112163E-05 0.222E-03 0.31 4.6 T 6 -142.9774030 -0.129393E-06 0.134E-03 0.31 7.6 T 7 -142.9774030 -0.167539E-07 0.106E-03 0.31 9.6 T 8 -142.9774030 -0.590720E-08 0.329E-04 0.31 31.1 T 9 -142.9774030 -0.181709E-08 0.222E-04 0.31 45.9 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.030 sec * total energy : -140.9085046 Eh change -0.4227747E-04 Eh gradient norm : 0.0026192 Eh/α predicted -0.3226466E-04 ( -23.68%) displ. norm : 0.2667068 α lambda -0.6304776E-04 maximum displ.: 0.1183923 α in ANC's #3, #5, #10, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -142.9804229 -0.142980E+03 0.387E-02 0.31 0.0 T 2 -142.9804226 0.300341E-06 0.332E-02 0.31 1.0 T 3 -142.9804240 -0.132088E-05 0.260E-02 0.31 1.0 T 4 -142.9804242 -0.221262E-06 0.954E-03 0.31 1.1 T 5 -142.9804258 -0.165807E-05 0.293E-03 0.31 3.5 T 6 -142.9804259 -0.105271E-06 0.133E-03 0.31 7.7 T 7 -142.9804260 -0.100768E-07 0.678E-04 0.31 15.1 T 8 -142.9804260 0.135134E-08 0.357E-04 0.31 28.6 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.030 sec * total energy : -140.9085412 Eh change -0.3654470E-04 Eh gradient norm : 0.0024881 Eh/α predicted -0.3376663E-04 ( -7.60%) displ. norm : 0.3894971 α lambda -0.4860387E-04 maximum displ.: 0.1732951 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -142.9779750 -0.142978E+03 0.529E-02 0.31 0.0 T 2 -142.9779706 0.440350E-05 0.500E-02 0.31 1.0 T 3 -142.9779757 -0.515440E-05 0.370E-02 0.31 1.0 T 4 -142.9779778 -0.202317E-05 0.144E-02 0.31 1.0 T 5 -142.9779805 -0.269716E-05 0.426E-03 0.31 2.4 T 6 -142.9779807 -0.222328E-06 0.173E-03 0.31 5.9 T 7 -142.9779807 -0.275218E-07 0.857E-04 0.31 11.9 T 8 -142.9779807 0.817550E-09 0.631E-04 0.31 16.2 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.030 sec * total energy : -140.9085670 Eh change -0.2583229E-04 Eh gradient norm : 0.0028663 Eh/α predicted -0.2799287E-04 ( 8.36%) displ. norm : 0.0927496 α lambda -0.3156376E-04 maximum displ.: 0.0367286 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -142.9795999 -0.142980E+03 0.138E-02 0.31 0.0 T 2 -142.9795978 0.216421E-05 0.175E-02 0.31 1.0 T 3 -142.9796013 -0.352494E-05 0.872E-03 0.31 1.2 T 4 -142.9796011 0.208883E-06 0.579E-03 0.31 1.8 T 5 -142.9796015 -0.450942E-06 0.230E-03 0.31 4.4 T 6 -142.9796016 -0.660564E-07 0.694E-04 0.31 14.7 T 7 -142.9796016 -0.123210E-07 0.295E-04 0.31 34.5 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.030 sec * total energy : -140.9085905 Eh change -0.2345204E-04 Eh gradient norm : 0.0019773 Eh/α predicted -0.1591912E-04 ( -32.12%) displ. norm : 0.2412392 α lambda -0.3237288E-04 maximum displ.: 0.1108532 α in ANC's #3, #4, #15, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -142.9817636 -0.142982E+03 0.358E-02 0.31 0.0 T 2 -142.9817547 0.891152E-05 0.376E-02 0.32 1.0 T 3 -142.9817666 -0.118686E-04 0.265E-02 0.32 1.0 T 4 -142.9817669 -0.342901E-06 0.146E-02 0.31 1.0 T 5 -142.9817702 -0.332062E-05 0.494E-03 0.32 2.1 T 6 -142.9817705 -0.278169E-06 0.151E-03 0.32 6.7 T 7 -142.9817706 -0.633151E-07 0.666E-04 0.32 15.3 T 8 -142.9817706 -0.378526E-08 0.374E-04 0.32 27.3 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.030 sec * total energy : -140.9086146 Eh change -0.2415635E-04 Eh gradient norm : 0.0020681 Eh/α predicted -0.1660664E-04 ( -31.25%) displ. norm : 0.1025682 α lambda -0.1377431E-04 maximum displ.: 0.0507681 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -142.9810451 -0.142981E+03 0.143E-02 0.32 0.0 T 2 -142.9810453 -0.147478E-06 0.982E-03 0.32 1.0 T 3 -142.9810449 0.361124E-06 0.119E-02 0.32 1.0 T 4 -142.9810454 -0.460796E-06 0.225E-03 0.32 4.5 T 5 -142.9810456 -0.161658E-06 0.763E-04 0.32 13.4 T 6 -142.9810456 -0.430114E-08 0.271E-04 0.32 37.6 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.030 sec * total energy : -140.9086255 Eh change -0.1087761E-04 Eh gradient norm : 0.0015169 Eh/α predicted -0.6962739E-05 ( -35.99%) displ. norm : 0.2128564 α lambda -0.2593252E-04 maximum displ.: 0.1044655 α in ANC's #3, #4, #10, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -142.9797323 -0.142980E+03 0.307E-02 0.32 0.0 T 2 -142.9797333 -0.106855E-05 0.197E-02 0.32 1.0 T 3 -142.9797263 0.701116E-05 0.303E-02 0.32 1.0 T 4 -142.9797335 -0.720254E-05 0.797E-03 0.32 1.3 T 5 -142.9797351 -0.155285E-05 0.261E-03 0.32 3.9 T 6 -142.9797351 -0.621165E-07 0.667E-04 0.32 15.3 T 7 -142.9797351 -0.256151E-08 0.493E-04 0.32 20.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.030 sec * total energy : -140.9086461 Eh change -0.2063431E-04 Eh gradient norm : 0.0017325 Eh/α predicted -0.1323072E-04 ( -35.88%) displ. norm : 0.1042376 α lambda -0.9996626E-05 maximum displ.: 0.0511285 α in ANC's #4, #3, #15, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -142.9800154 -0.142980E+03 0.130E-02 0.32 0.0 T 2 -142.9800153 0.144962E-06 0.112E-02 0.32 1.0 T 3 -142.9800153 -0.427123E-07 0.101E-02 0.32 1.0 T 4 -142.9800156 -0.297127E-06 0.288E-03 0.32 3.5 T 5 -142.9800157 -0.117392E-06 0.108E-03 0.32 9.4 T 6 -142.9800157 -0.105345E-07 0.304E-04 0.32 33.6 T 7 -142.9800157 -0.939735E-09 0.262E-04 0.32 38.9 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.030 sec * total energy : -140.9086572 Eh change -0.1100643E-04 Eh gradient norm : 0.0014261 Eh/α predicted -0.5026594E-05 ( -54.33%) displ. norm : 0.1679223 α lambda -0.1903045E-04 maximum displ.: 0.0851414 α in ANC's #4, #3, #15, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -142.9811808 -0.142981E+03 0.190E-02 0.32 0.0 T 2 -142.9811809 -0.138247E-06 0.148E-02 0.32 1.0 T 3 -142.9811808 0.965418E-07 0.150E-02 0.32 1.0 T 4 -142.9811812 -0.313955E-06 0.488E-03 0.32 2.1 T 5 -142.9811817 -0.503325E-06 0.153E-03 0.32 6.7 T 6 -142.9811817 -0.371758E-07 0.421E-04 0.32 24.2 T 7 -142.9811817 -0.213257E-08 0.406E-04 0.32 25.1 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.030 sec * total energy : -140.9086724 Eh change -0.1526841E-04 Eh gradient norm : 0.0017022 Eh/α predicted -0.9635638E-05 ( -36.89%) displ. norm : 0.1162529 α lambda -0.1142500E-04 maximum displ.: 0.0570278 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -142.9814464 -0.142981E+03 0.139E-02 0.32 0.0 T 2 -142.9814464 0.244154E-07 0.862E-03 0.32 1.2 T 3 -142.9814418 0.460223E-05 0.140E-02 0.32 1.0 T 4 -142.9814465 -0.473703E-05 0.397E-03 0.32 2.6 T 5 -142.9814468 -0.237071E-06 0.835E-04 0.32 12.2 T 6 -142.9814468 -0.121258E-07 0.397E-04 0.32 25.7 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.030 sec * total energy : -140.9086840 Eh change -0.1153372E-04 Eh gradient norm : 0.0016907 Eh/α predicted -0.5751365E-05 ( -50.13%) displ. norm : 0.1156945 α lambda 0.6775975E-06 maximum displ.: 0.0567518 α in ANC's #4, #2, #3, ... * RMSD in coord.: 0.7757841 α energy gain -0.2769432E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9808763002472087E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010089 0.010136 0.010250 0.010332 0.010419 0.010542 0.010718 0.010747 0.010838 0.011149 0.011549 Highest eigenvalues 2.092792 2.161188 2.167770 2.247351 2.257387 2.259820 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -142.9816055 -0.142982E+03 0.139E-02 0.32 0.0 T 2 -142.9816054 0.820897E-07 0.868E-03 0.32 1.2 T 3 -142.9816004 0.508474E-05 0.148E-02 0.32 1.0 T 4 -142.9816056 -0.519575E-05 0.408E-03 0.32 2.5 T 5 -142.9816059 -0.316418E-06 0.792E-04 0.32 12.9 T 6 -142.9816059 -0.115353E-07 0.386E-04 0.32 26.4 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.030 sec * total energy : -140.9086842 Eh change -0.2866691E-06 Eh gradient norm : 0.0029204 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0233756 α lambda -0.2103770E-04 maximum displ.: 0.0080237 α in ANC's #9, #4, #18, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -142.9807810 -0.142981E+03 0.659E-03 0.32 0.0 T 2 -142.9807810 -0.954404E-08 0.420E-03 0.32 2.4 T 3 -142.9807803 0.785478E-06 0.742E-03 0.32 1.4 T 4 -142.9807811 -0.795322E-06 0.116E-03 0.32 8.8 T 5 -142.9807811 -0.565514E-07 0.502E-04 0.32 20.3 T 6 -142.9807811 -0.406703E-08 0.160E-04 0.32 63.6 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.031 sec * total energy : -140.9086982 Eh change -0.1396615E-04 Eh gradient norm : 0.0010837 Eh/α predicted -0.1055762E-04 ( -24.41%) displ. norm : 0.0502763 α lambda -0.1110569E-04 maximum displ.: 0.0188496 α in ANC's #9, #4, #18, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -142.9799406 -0.142980E+03 0.949E-03 0.32 0.0 T 2 -142.9799407 -0.620880E-07 0.676E-03 0.32 1.5 T 3 -142.9799405 0.174923E-06 0.756E-03 0.32 1.4 T 4 -142.9799407 -0.227126E-06 0.334E-03 0.32 3.1 T 5 -142.9799408 -0.824869E-07 0.705E-04 0.32 14.5 T 6 -142.9799408 -0.910600E-08 0.175E-04 0.32 58.3 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.030 sec * total energy : -140.9087062 Eh change -0.7992948E-05 Eh gradient norm : 0.0014766 Eh/α predicted -0.5560243E-05 ( -30.44%) displ. norm : 0.0382242 α lambda -0.5604108E-05 maximum displ.: 0.0152781 α in ANC's #4, #9, #18, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -142.9802418 -0.142980E+03 0.627E-03 0.32 0.0 T 2 -142.9802418 -0.401283E-07 0.451E-03 0.32 2.3 T 3 -142.9802417 0.993439E-07 0.575E-03 0.32 1.8 T 4 -142.9802419 -0.123485E-06 0.160E-03 0.32 6.4 T 5 -142.9802419 -0.686879E-07 0.644E-04 0.32 15.8 T 6 -142.9802419 -0.391114E-08 0.189E-04 0.32 54.1 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.030 sec * total energy : -140.9087125 Eh change -0.6267286E-05 Eh gradient norm : 0.0011664 Eh/α predicted -0.2810791E-05 ( -55.15%) displ. norm : 0.0840905 α lambda -0.9259140E-05 maximum displ.: 0.0361076 α in ANC's #4, #9, #2, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -142.9809822 -0.142981E+03 0.127E-02 0.32 0.0 T 2 -142.9809825 -0.248055E-06 0.889E-03 0.32 1.1 T 3 -142.9809823 0.206187E-06 0.106E-02 0.32 1.0 T 4 -142.9809826 -0.322020E-06 0.290E-03 0.32 3.5 T 5 -142.9809828 -0.229962E-06 0.987E-04 0.32 10.3 T 6 -142.9809828 -0.786534E-08 0.271E-04 0.32 37.7 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.030 sec * total energy : -140.9087208 Eh change -0.8371939E-05 Eh gradient norm : 0.0007674 Eh/α predicted -0.4645788E-05 ( -44.51%) displ. norm : 0.0632607 α lambda -0.4036258E-05 maximum displ.: 0.0295188 α in ANC's #4, #2, #9, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -142.9809474 -0.142981E+03 0.927E-03 0.32 0.0 T 2 -142.9809474 -0.207669E-07 0.677E-03 0.32 1.5 T 3 -142.9809471 0.234613E-06 0.843E-03 0.32 1.2 T 4 -142.9809475 -0.345614E-06 0.215E-03 0.32 4.7 T 5 -142.9809476 -0.112703E-06 0.835E-04 0.32 12.2 T 6 -142.9809476 -0.740565E-08 0.200E-04 0.32 50.9 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.030 sec * total energy : -140.9087257 Eh change -0.4812255E-05 Eh gradient norm : 0.0006305 Eh/α predicted -0.2023620E-05 ( -57.95%) displ. norm : 0.1003237 α lambda -0.6354310E-05 maximum displ.: 0.0477644 α in ANC's #4, #2, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 126 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0879040 Eh -55.1606 kcal/mol total RMSD : 2.8040836 a0 1.4839 Å total power (kW/mol): -1.8316829 (step) -16.0505 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 14.379 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.432 sec ( 3.007%) ANC generation ... 0 min, 0.035 sec ( 0.243%) coordinate transformation ... 0 min, 0.008 sec ( 0.057%) single point calculation ... 0 min, 13.791 sec ( 95.907%) optimization log ... 0 min, 0.042 sec ( 0.289%) hessian update ... 0 min, 0.006 sec ( 0.041%) rational function ... 0 min, 0.042 sec ( 0.294%) ================ final structure: ================ 96 xtb: 6.5.1 (b24c23e) N -3.11636717611268 2.83256951346659 3.78078055465478 Mo -3.87616533188189 3.75347315275337 5.30040703032949 N -4.48839005829820 2.53787285499549 6.67259062302888 C -3.55166790669857 1.77164868079517 7.47310698703683 C -2.22707616826721 1.68237460157139 6.71850754825332 N -1.94789345215683 2.97886548770651 6.09326444973312 C -1.02641245388901 2.82731990385886 4.96302631769470 C -1.79394075167797 2.24140683261915 3.78269613785779 C -1.39876002959887 3.92334572152354 7.07106840594724 C -1.70283419555287 5.33656326626771 6.57915578905293 N -3.05062698553527 5.31546460396719 6.04368270216546 H -1.25836433271963 2.46985444912663 2.84779495211096 H -1.86011216053315 1.14173446281103 3.85272368186089 H -0.66688105823643 3.82203500595808 4.68033900117995 H -0.16445287721362 2.20129321657343 5.23146634920493 H -1.62144585831511 6.03803220879945 7.42053497934455 H -0.97555362806084 5.66216231088534 5.81676202586268 H -1.91638046103296 3.77623205870122 8.02364190678765 H -0.32286817181703 3.76364819450572 7.22177224813904 H -3.92760846992556 0.75262558664660 7.64758317822687 H -3.41517589056161 2.24096143806366 8.46340402470863 H -2.33274551896520 0.93243577992300 5.92958498308523 H -1.40751797294579 1.37819686442268 7.38364294854647 C -3.90356369179672 2.43369181283531 2.63048511633555 C -5.04550018425981 1.49781982333192 3.04785315384660 C -5.99903172242413 1.20814907231842 1.87983890380400 C -5.32341032699245 0.43952101235409 0.78469484041355 N -4.88641919629124 1.13461514232784 -0.24177215557677 C -4.26129247930955 0.47976482034110 -1.22739057218235 N -4.02600371323937 -0.79673928480672 -1.29579523611050 C -4.46400981228512 -1.55442052305742 -0.26362249902979 C -4.24392137940597 -2.94619469657055 -0.29293387028872 C -4.68082361312046 -3.72714830575184 0.74109980562154 C -5.34894313352076 -3.15511599502966 1.83619086859889 C -5.57732298262043 -1.80721168298438 1.89185372553883 C -5.14048128957961 -0.97029657875451 0.84434099102394 C -3.76399113498906 6.57378408415099 6.17272837175779 C -3.95210940950584 7.38296817304754 4.87818641898909 C -4.81963059045233 6.72646593589872 3.79726247232011 C -5.95273865599505 5.75611880424227 4.32506654955809 N -6.54927213501943 6.29664030967927 5.53645965271273 C -7.82665887017204 6.51664659296325 5.54609083034264 N -8.76206736203276 6.37719785210369 4.62303158312510 C -8.31250273047509 5.88757158592609 3.43167696028733 C -9.22417986207103 5.73231575354551 2.37444868619977 C -8.82284009433472 5.23898225936561 1.15440103675586 C -7.49437069678169 4.90205323763786 0.93989571664278 C -6.57825136929277 5.07437896277342 1.96681770468556 C -6.96311352567274 5.54884237715547 3.20350252846984 C -5.87106873606739 2.37251672892841 7.09764373179902 C -6.49068731818313 3.70987010585857 7.51198453574053 C -8.01207651731871 3.66579446010860 7.64620922581328 C -8.73667536380248 3.54597369278457 6.33326148090676 N -8.07436362988419 3.08015355526733 5.29914624640582 C -8.73238042900997 2.93066473628558 4.14560525841646 N -9.99732439855181 3.12025903945780 3.92715965040295 C -10.71689854922091 3.61585032392669 4.95936443998233 C -12.08887902700146 3.87314583864915 4.76941650309255 C -12.83811145969242 4.37802594327126 5.79500867040863 C -12.25199452253286 4.63411033475818 7.04430888578301 C -10.92355940258071 4.38566583370909 7.25784171986281 C -10.11868470362139 3.86995150443802 6.22310401233448 H -3.27531019047857 1.93654522479272 1.87939985609983 H -4.34613608418154 3.31849548263786 2.15967196209602 H -5.60512887372458 2.00290957085621 3.84745043233941 H -4.62988425701543 0.56128977853557 3.43249018790125 H -6.86310881143692 0.65063152219695 2.24364014217062 H -6.34623329748515 2.15726698885448 1.46808788989734 H -3.91585913311555 1.09249712925985 -2.05182372531552 H -3.73293752070872 -3.35916727490638 -1.14829426945813 H -4.51819543845593 -4.79437105570077 0.72020851039628 H -5.68800747817133 -3.79279268723044 2.63884779281667 H -6.09838890403524 -1.37856113297852 2.73365117061273 H -4.77587585894744 6.36932652847284 6.53806186097224 H -3.24793120661437 7.22541561709494 6.89145275272952 H -2.97876374760394 7.62769422017354 4.44143188704732 H -4.42903496189683 8.31708336215142 5.18267592182225 H -5.29950359677049 7.50642518049703 3.19999706524377 H -4.19185496151307 6.12298862594701 3.13205736153876 H -8.19913305547895 6.91035788478190 6.49838660379093 H -10.25477335186267 6.00726290804140 2.55237780262747 H -9.54536053401808 5.11931300402446 0.35754922556987 H -7.17128445347766 4.51863877860003 -0.01838759718579 H -5.53561169987954 4.84032913548805 1.78426611545969 H -5.93144102667683 1.66732185103554 7.93716048518970 H -6.46089725179797 1.97530215319522 6.26312440560243 H -6.05850145260673 4.03472056847244 8.46387494090832 H -6.24909886263561 4.44353776917979 6.73756929067144 H -8.32112428568738 2.82806876264485 8.28199786284444 H -8.33942359321566 4.58756047103521 8.13013178405991 H -8.13979154461259 2.57648711057634 3.31154944943010 H -12.50908170665403 3.67251021384073 3.79601239536163 H -13.88775909274233 4.58686394380579 5.64989156346771 H -12.86171911319649 5.03341782241554 7.84132799212706 H -10.48827937479805 4.58989273322083 8.22413064321427 N -5.23147034931732 4.60745797038850 4.66147446827166 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9325 N1-C8=1.4485 N1-C24=1.4498 Mo2-N1=1.9325 Mo2-N3=1.9327 Mo2-N6=2.2242 Mo2-N11=1.9167 Mo2-N96=1.7246 N3-Mo2=1.9327 N3-C4=1.4510 N3-C50=1.4560 C4-N3=1.4510 C4-C5=1.5271 C4-H20=1.1001 C4-H21=1.1043 C5-C4=1.5271 C5-N6=1.4662 C5-H22=1.0936 C5-H23=1.0985 N6-Mo2=2.2242 N6-C5=1.4662 N6-C7=1.4661 N6-C9=1.4662 C7-N6=1.4661 C7-C8=1.5250 C7-H14=1.0948 C7-H15=1.0986 C8-N1=1.4485 C8-C7=1.5250 C8-H12=1.1014 C8-H13=1.1039 C9-N6=1.4662 C9-C10=1.5270 C9-H18=1.0941 C9-H19=1.0981 C10-C9=1.5270 C10-N11=1.4504 C10-H16=1.0985 C10-H17=1.1028 N11-Mo2=1.9167 N11-C10=1.4504 N11-C37=1.4522 H12-C8=1.1014 H13-C8=1.1039 H14-C7=1.0948 H15-C7=1.0986 H16-C10=1.0985 H17-C10=1.1028 H18-C9=1.0941 H19-C9=1.0981 H20-C4=1.1001 H21-C4=1.1043 H22-C5=1.0936 H23-C5=1.0985 C24-N1=1.4498 C24-C25=1.5343 C24-H63=1.0982 C24-H64=1.0956 C25-C24=1.5343 C25-C26=1.5354 C25-H65=1.0989 C25-H66=1.0944 C26-C25=1.5354 C26-C27=1.4989 C26-H67=1.0908 C26-H68=1.0913 C27-C26=1.4989 C27-N28=1.3144 C27-C36=1.4229 N28-C27=1.3144 N28-C29=1.3383 C29-N28=1.3383 C29-N30=1.2998 C29-H69=1.0837 N30-C29=1.2998 N30-C31=1.3533 C31-N30=1.3533 C31-C32=1.4094 C31-C36=1.4235 C32-C31=1.4094 C32-C33=1.3675 C32-H70=1.0786 C33-C32=1.3675 C33-C34=1.4046 C33-H71=1.0797 C34-C33=1.4046 C34-C35=1.3682 C34-H72=1.0797 C35-C34=1.3682 C35-C36=1.4102 C35-H73=1.0788 C36-C27=1.4229 C36-C31=1.4235 C36-C35=1.4102 C37-N11=1.4522 C37-C38=1.5382 C37-H74=1.0951 C37-H75=1.0989 C38-C37=1.5382 C38-C39=1.5336 C38-H76=1.0946 C38-H77=1.0921 C39-C38=1.5336 C39-C40=1.5824 C39-H78=1.0933 C39-H79=1.0958 C40-C39=1.5824 C40-N41=1.4545 C40-C49=1.5237 C40-N96=1.3974 N41-C40=1.4545 N41-C42=1.2962 C42-N41=1.2962 C42-N43=1.3215 C42-H80=1.0957 N43-C42=1.3215 N43-C44=1.3642 C44-N43=1.3642 C44-C45=1.4046 C44-C49=1.4098 C45-C44=1.4046 C45-C46=1.3759 C45-H81=1.0814 C46-C45=1.3759 C46-C47=1.3872 C46-H82=1.0823 C47-C46=1.3872 C47-C48=1.3869 C47-H83=1.0815 C48-C47=1.3869 C48-C49=1.3794 C48-H84=1.0841 C49-C40=1.5237 C49-C44=1.4098 C49-C48=1.3794 C50-N3=1.4560 C50-C51=1.5311 C50-H85=1.0981 C50-H86=1.0964 C51-C50=1.5311 C51-C52=1.5279 C51-H87=1.0947 C51-H88=1.0938 C52-C51=1.5279 C52-C53=1.5044 C52-H89=1.0961 C52-H90=1.0913 C53-C52=1.5044 C53-N54=1.3134 C53-C62=1.4237 N54-C53=1.3134 N54-C55=1.3364 C55-N54=1.3364 C55-N56=1.2976 C55-H91=1.0827 N56-C55=1.2976 N56-C57=1.3523 C57-N56=1.3523 C57-C58=1.4088 C57-C62=1.4211 C58-C57=1.4088 C58-C59=1.3668 C58-H92=1.0790 C59-C58=1.3668 C59-C60=1.4035 C59-H93=1.0800 C60-C59=1.4035 C60-C61=1.3682 C60-H94=1.0800 C61-C60=1.3682 C61-C62=1.4087 C61-H95=1.0793 C62-C53=1.4237 C62-C57=1.4211 C62-C61=1.4087 H63-C24=1.0982 H64-C24=1.0956 H65-C25=1.0989 H66-C25=1.0944 H67-C26=1.0908 H68-C26=1.0913 H69-C29=1.0837 H70-C32=1.0786 H71-C33=1.0797 H72-C34=1.0797 H73-C35=1.0788 H74-C37=1.0951 H75-C37=1.0989 H76-C38=1.0946 H77-C38=1.0921 H78-C39=1.0933 H79-C39=1.0958 H80-C42=1.0957 H81-C45=1.0814 H82-C46=1.0823 H83-C47=1.0815 H84-C48=1.0841 H85-C50=1.0981 H86-C50=1.0964 H87-C51=1.0947 H88-C51=1.0938 H89-C52=1.0961 H90-C52=1.0913 H91-C55=1.0827 H92-C58=1.0790 H93-C59=1.0800 H94-C60=1.0800 H95-C61=1.0793 N96-Mo2=1.7246 N96-C40=1.3974 C H Rav=1.0917 sigma=0.0079 Rmin=1.0786 Rmax=1.1043 45 C C Rav=1.4497 sigma=0.0676 Rmin=1.3668 Rmax=1.5824 33 N C Rav=1.3885 sigma=0.0657 Rmin=1.2962 Rmax=1.4662 22 Mo N Rav=1.9461 sigma=0.1597 Rmin=1.7246 Rmax=2.2242 5 selected bond angles (degree) -------------------- C8-N1-Mo2=123.53 C24-N1-Mo2=122.79 C24-N1-C8=112.61 N3-Mo2-N1=112.53 N6-Mo2-N1= 76.91 N6-Mo2-N3= 78.61 N11-Mo2-N1=121.60 N11-Mo2-N3=111.94 N11-Mo2-N6= 76.83 N96-Mo2-N1=104.69 N96-Mo2-N3=109.00 N96-Mo2-N6=170.34 N96-Mo2-N11= 94.51 C4-N3-Mo2=121.29 C50-N3-Mo2=125.42 C50-N3-C4=113.08 C5-C4-N3=108.56 H20-C4-N3=110.86 H20-C4-C5=108.70 H21-C4-N3=110.49 H21-C4-C5=111.15 H21-C4-H20=107.08 N6-C5-C4=108.92 H22-C5-C4=108.23 H22-C5-N6=108.49 H23-C5-C4=111.36 H23-C5-N6=111.16 H23-C5-H22=108.60 C5-N6-Mo2=107.15 C7-N6-Mo2=107.82 C7-N6-C5=110.92 C9-N6-Mo2=109.76 C9-N6-C5=110.89 C9-N6-C7=110.20 C8-C7-N6=108.67 H14-C7-N6=108.15 H14-C7-C8=108.33 H15-C7-N6=111.33 H15-C7-C8=111.41 H15-C7-H14=108.85 C7-C8-N1=107.68 H12-C8-N1=110.99 H12-C8-C7=109.42 H13-C8-N1=110.60 H13-C8-C7=111.33 H13-C8-H12=106.84 C10-C9-N6=107.86 H18-C9-N6=108.47 H18-C9-C10=108.10 H19-C9-N6=111.40 H19-C9-C10=111.96 H19-C9-H18=108.94 N11-C10-C9=106.89 H16-C10-C9=109.24 H16-C10-N11=111.16 H17-C10-C9=111.38 H17-C10-N11=111.22 H17-C10-H16=106.98 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=283.52 N3-Mo2-N1-C24= 90.80 N6-Mo2-N1-C8=355.10 N6-Mo2-N1-C24=162.38 N11-Mo2-N1-C8= 60.42 N11-Mo2-N1-C24=227.69 N96-Mo2-N1-C8=165.29 N96-Mo2-N1-C24=332.56 C4-N3-Mo2-N1= 69.95 C4-N3-Mo2-N6=359.45 C4-N3-Mo2-N11=288.82 C4-N3-Mo2-N96=185.62 C50-N3-Mo2-N1=244.27 C50-N3-Mo2-N6=173.76 C50-N3-Mo2-N11=103.14 C50-N3-Mo2-N96=359.94 C5-C4-N3-Mo2=338.56 C5-C4-N3-C50=163.59 H20-C4-N3-Mo2=219.23 H20-C4-N3-C50= 44.26 H21-C4-N3-Mo2=100.68 H21-C4-N3-C50=285.72 N6-C5-C4-N3= 40.45 N6-C5-C4-H20=161.12 N6-C5-C4-H21=278.73 H22-C5-C4-N3=282.69 H22-C5-C4-H20= 43.36 H22-C5-C4-H21=160.97 H23-C5-C4-N3=163.39 H23-C5-C4-H20=284.06 H23-C5-C4-H21= 41.67 C5-N6-Mo2-N1=266.57 C5-N6-Mo2-N3= 23.20 C5-N6-Mo2-N11=139.21 C5-N6-Mo2-N96=165.89 C7-N6-Mo2-N1= 26.03 C7-N6-Mo2-N3=142.65 C7-N6-Mo2-N11=258.66 C7-N6-Mo2-N96=285.34 C9-N6-Mo2-N1=146.09 C9-N6-Mo2-N3=262.71 C9-N6-Mo2-N11= 18.72 C9-N6-Mo2-N96= 45.40 Mo2-N6-C5-C4=319.94 Mo2-N6-C5-H22= 77.53 Mo2-N6-C5-H23=196.88 C7-N6-C5-C4=202.49 C7-N6-C5-H22=320.09 C7-N6-C5-H23= 79.44 C9-N6-C5-C4= 79.71 C9-N6-C5-H22=197.30 C9-N6-C5-H23=316.65 C8-C7-N6-Mo2=318.59 C8-C7-N6-C5= 75.62 C8-C7-N6-C9=198.80 H14-C7-N6-Mo2= 75.98 H14-C7-N6-C5=193.01 H14-C7-N6-C9=316.20 H15-C7-N6-Mo2=195.53 H15-C7-N6-C5=312.56 H15-C7-N6-C9= 75.74 C7-C8-N1-Mo2=343.52 C7-C8-N1-C24=175.09 H12-C8-N1-Mo2=223.77 H12-C8-N1-C24= 55.35 H13-C8-N1-Mo2=105.37 H13-C8-N1-C24=296.95 N1-C8-C7-N6= 37.91 N1-C8-C7-H14=280.63 N1-C8-C7-H15=160.92 H12-C8-C7-N6=158.64 H12-C8-C7-H14= 41.36 H12-C8-C7-H15=281.65 H13-C8-C7-N6=276.51 H13-C8-C7-H14=159.23 H13-C8-C7-H15= 39.52 C10-C9-N6-Mo2=322.80 C10-C9-N6-C5=204.61 C10-C9-N6-C7= 81.41 H18-C9-N6-Mo2= 79.67 H18-C9-N6-C5=321.47 H18-C9-N6-C7=198.27 H19-C9-N6-Mo2=199.56 H19-C9-N6-C5= 81.36 H19-C9-N6-C7=318.16 N11-C10-C9-N6= 40.48 N11-C10-C9-H18=283.38 N11-C10-C9-H19=163.38 H16-C10-C9-N6=160.84 H16-C10-C9-H18= 43.74 H16-C10-C9-H19=283.75 H17-C10-C9-N6=278.81 H17-C10-C9-H18=161.71 H17-C10-C9-H19= 41.71 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 255 : : # atomic orbitals 254 : : # shells 148 : : # electrons 262 : : 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 -142.9809476 -0.142981E+03 0.179E-04 0.32 0.0 T 2 -142.9809476 0.290942E-08 0.432E-04 0.32 23.6 T 3 -142.9809476 -0.372191E-08 0.730E-05 0.32 139.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7099307 -19.3182 ... ... ... ... 125 2.0000 -0.3719924 -10.1224 126 2.0000 -0.3667939 -9.9810 127 2.0000 -0.3650513 -9.9336 128 2.0000 -0.3569038 -9.7118 129 2.0000 -0.3427299 -9.3262 130 2.0000 -0.3126698 -8.5082 131 1.9961 -0.3076988 -8.3729 (HOMO) 132 0.0039 -0.2958555 -8.0506 (LUMO) 133 -0.2837514 -7.7213 134 -0.2664885 -7.2515 135 -0.2600366 -7.0760 136 -0.2480668 -6.7502 ... ... ... 254 1.8605653 50.6286 ------------------------------------------------------------- HL-Gap 0.0118433 Eh 0.3223 eV Fermi-level -0.3017746 Eh -8.2117 eV SCC (total) 0 d, 0 h, 0 min, 0.065 sec SCC setup ... 0 min, 0.002 sec ( 2.395%) Dispersion ... 0 min, 0.001 sec ( 1.392%) classical contributions ... 0 min, 0.000 sec ( 0.182%) integral evaluation ... 0 min, 0.007 sec ( 11.332%) iterations ... 0 min, 0.024 sec ( 36.532%) molecular gradient ... 0 min, 0.030 sec ( 46.810%) printout ... 0 min, 0.001 sec ( 1.316%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -140.908725653809 Eh :: :: total w/o Gsasa/hb -140.866552424789 Eh :: :: gradient norm 0.000631101816 Eh/a0 :: :: HOMO-LUMO gap 0.322271495455 eV :: ::.................................................:: :: SCC energy -142.980947609302 Eh :: :: -> isotropic ES 0.195276044077 Eh :: :: -> anisotropic ES 0.016123177701 Eh :: :: -> anisotropic XC 0.103499195532 Eh :: :: -> dispersion -0.149611982699 Eh :: :: -> Gsolv -0.081583498720 Eh :: :: -> Gelec -0.039410269700 Eh :: :: -> Gsasa -0.046697108891 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.065133057815 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000050 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00063 estimated CPU time 39.65 min estimated wall time 3.31 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -3.81 8.15 12.90 18.57 21.57 24.81 eigval : 28.38 33.10 41.86 46.20 60.22 69.14 eigval : 83.86 85.62 88.47 104.28 107.28 110.32 eigval : 122.90 134.08 148.35 149.60 154.64 159.47 eigval : 163.13 164.37 171.16 184.47 191.02 209.57 eigval : 217.56 221.22 230.25 233.11 240.05 246.62 eigval : 266.46 269.25 279.29 292.87 304.50 309.46 eigval : 328.45 332.80 340.56 350.41 366.61 374.96 eigval : 376.43 385.39 395.90 404.90 420.20 422.94 eigval : 425.21 434.58 441.84 453.14 469.25 471.44 eigval : 484.79 486.10 487.15 493.95 500.10 501.36 eigval : 512.02 514.47 519.16 530.28 534.77 539.52 eigval : 545.16 573.99 576.21 580.83 591.19 609.99 eigval : 617.70 625.51 635.20 653.96 673.29 705.44 eigval : 717.23 722.85 751.82 758.15 762.86 767.27 eigval : 768.92 770.27 793.63 796.45 798.76 803.79 eigval : 805.95 807.01 832.97 852.99 860.11 862.50 eigval : 873.43 874.33 877.48 878.57 882.55 887.55 eigval : 892.27 896.47 898.40 902.13 903.41 912.12 eigval : 914.39 916.01 917.65 927.84 930.83 939.55 eigval : 952.91 975.54 983.86 990.59 997.21 999.19 eigval : 1000.13 1024.14 1032.78 1037.61 1040.94 1048.78 eigval : 1063.74 1066.81 1067.11 1071.19 1072.99 1078.74 eigval : 1083.32 1084.70 1088.09 1094.19 1101.53 1110.77 eigval : 1115.76 1121.77 1124.88 1127.08 1130.64 1139.53 eigval : 1140.41 1143.09 1145.37 1161.95 1171.69 1172.57 eigval : 1178.46 1182.04 1184.85 1187.68 1190.34 1194.00 eigval : 1195.02 1197.28 1205.03 1208.12 1211.48 1215.06 eigval : 1228.51 1234.23 1235.75 1236.37 1238.05 1239.95 eigval : 1243.83 1246.07 1250.60 1263.63 1269.22 1274.34 eigval : 1280.47 1289.29 1296.46 1298.43 1301.81 1308.95 eigval : 1311.36 1315.72 1321.15 1326.21 1328.33 1331.31 eigval : 1333.84 1334.95 1338.39 1342.11 1343.30 1347.47 eigval : 1349.62 1350.66 1351.77 1355.03 1357.22 1357.45 eigval : 1363.81 1387.49 1392.48 1429.72 1435.85 1438.15 eigval : 1444.07 1445.00 1445.47 1447.04 1448.34 1454.57 eigval : 1455.23 1456.97 1458.55 1459.69 1462.46 1467.25 eigval : 1471.09 1486.56 1487.76 1489.86 1494.05 1498.02 eigval : 1536.42 1545.04 1552.44 1559.34 1569.78 1580.31 eigval : 1601.79 1606.91 1638.69 2806.94 2809.80 2824.10 eigval : 2863.93 2872.97 2876.31 2879.74 2891.13 2892.36 eigval : 2896.36 2898.43 2901.99 2903.11 2903.94 2905.62 eigval : 2910.18 2916.84 2919.99 2924.30 2937.88 2939.02 eigval : 2944.37 2945.53 2951.25 2960.67 2964.98 2965.56 eigval : 2976.48 2983.89 2986.23 3002.40 3018.41 3040.41 eigval : 3042.30 3050.36 3056.53 3068.27 3077.50 3082.67 eigval : 3083.62 3089.51 3093.08 3099.29 3100.66 3107.53 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7099303 -19.3182 ... ... ... ... 119 2.0000 -0.3979995 -10.8301 120 2.0000 -0.3900480 -10.6137 121 2.0000 -0.3833233 -10.4308 122 2.0000 -0.3817020 -10.3866 123 2.0000 -0.3775464 -10.2736 124 2.0000 -0.3722330 -10.1290 125 2.0000 -0.3719924 -10.1224 126 2.0000 -0.3667940 -9.9810 127 2.0000 -0.3650514 -9.9336 128 2.0000 -0.3569036 -9.7118 129 2.0000 -0.3427301 -9.3262 130 2.0000 -0.3126699 -8.5082 131 1.9961 -0.3076989 -8.3729 (HOMO) 132 0.0039 -0.2958555 -8.0506 (LUMO) 133 -0.2837515 -7.7213 134 -0.2664882 -7.2515 135 -0.2600366 -7.0760 136 -0.2480666 -6.7502 137 -0.2475026 -6.7349 138 -0.2205136 -6.0005 139 -0.2088932 -5.6843 140 -0.1969650 -5.3597 141 -0.1957432 -5.3264 142 -0.1937750 -5.2729 ... ... ... 254 1.8605658 50.6286 ------------------------------------------------------------- HL-Gap 0.0118434 Eh 0.3223 eV Fermi-level -0.3017747 Eh -8.2117 eV # Z covCN q C6AA α(0) 1 7 N 2.678 -0.260 26.746 7.681 2 42 Mo 5.014 0.582 358.913 38.965 3 7 N 2.675 -0.252 26.558 7.654 4 6 C 3.846 0.011 20.356 6.418 5 6 C 3.835 -0.014 20.804 6.489 6 7 N 3.535 -0.120 23.602 7.216 7 6 C 3.832 -0.012 20.760 6.483 8 6 C 3.830 0.016 20.281 6.408 9 6 C 3.817 -0.014 20.807 6.492 10 6 C 3.833 0.008 20.421 6.429 11 7 N 2.677 -0.227 25.967 7.568 12 1 H 0.923 0.052 2.290 2.366 13 1 H 0.923 0.047 2.361 2.403 14 1 H 0.924 0.081 1.970 2.195 15 1 H 0.923 0.070 2.082 2.256 16 1 H 0.923 0.061 2.184 2.311 17 1 H 0.923 0.055 2.261 2.351 18 1 H 0.924 0.082 1.958 2.188 19 1 H 0.923 0.071 2.071 2.250 20 1 H 0.923 0.058 2.224 2.332 21 1 H 0.923 0.052 2.301 2.372 22 1 H 0.924 0.079 1.990 2.206 23 1 H 0.923 0.071 2.074 2.252 24 6 C 3.835 0.018 20.247 6.402 25 6 C 3.803 -0.063 21.700 6.632 26 6 C 3.810 -0.072 21.868 6.656 27 6 C 2.958 0.119 25.380 8.263 28 7 N 1.839 -0.280 28.113 7.858 29 6 C 2.899 0.153 24.687 8.147 30 7 N 1.837 -0.272 27.917 7.830 31 6 C 2.992 0.102 25.738 8.322 32 6 C 2.918 -0.040 28.999 8.831 33 6 C 2.916 -0.020 28.515 8.757 34 6 C 2.916 -0.026 28.659 8.779 35 6 C 2.913 -0.035 28.859 8.809 36 6 C 2.977 -0.021 28.533 8.762 37 6 C 3.845 -0.010 20.724 6.476 38 6 C 3.797 -0.057 21.611 6.619 39 6 C 3.813 -0.054 21.541 6.606 40 6 C 3.845 0.225 17.068 5.877 41 7 N 1.832 -0.432 32.271 8.418 42 6 C 2.855 0.187 24.004 8.030 43 7 N 1.834 -0.459 33.093 8.525 44 6 C 2.982 0.119 25.378 8.263 45 6 C 2.925 -0.073 29.821 8.955 46 6 C 2.917 -0.048 29.202 8.862 47 6 C 2.918 -0.067 29.667 8.932 48 6 C 2.921 -0.066 29.641 8.928 49 6 C 2.974 -0.029 28.729 8.792 50 6 C 3.808 0.001 20.554 6.454 51 6 C 3.802 -0.086 22.147 6.700 52 6 C 3.807 -0.074 21.911 6.663 53 6 C 2.959 0.136 25.028 8.206 54 7 N 1.838 -0.283 28.177 7.866 55 6 C 2.908 0.177 24.212 8.068 56 7 N 1.838 -0.294 28.469 7.907 57 6 C 3.000 0.120 25.355 8.260 58 6 C 2.919 -0.044 29.081 8.843 59 6 C 2.917 -0.024 28.598 8.769 60 6 C 2.916 -0.029 28.725 8.789 61 6 C 2.914 -0.038 28.952 8.823 62 6 C 2.978 -0.014 28.354 8.734 63 1 H 0.923 0.039 2.468 2.457 64 1 H 0.924 0.058 2.228 2.334 65 1 H 0.923 0.078 1.997 2.210 66 1 H 0.924 0.057 2.239 2.340 67 1 H 0.924 0.056 2.250 2.346 68 1 H 0.924 0.061 2.191 2.315 69 1 H 0.925 0.035 2.519 2.482 70 1 H 0.926 0.060 2.201 2.320 71 1 H 0.926 0.057 2.240 2.340 72 1 H 0.926 0.055 2.260 2.351 73 1 H 0.926 0.050 2.314 2.379 74 1 H 0.924 0.110 1.696 2.036 75 1 H 0.923 0.038 2.471 2.458 76 1 H 0.924 0.045 2.381 2.413 77 1 H 0.924 0.043 2.415 2.430 78 1 H 0.924 0.017 2.775 2.605 79 1 H 0.924 0.034 2.531 2.488 80 1 H 0.924 -0.041 3.875 3.079 81 1 H 0.925 0.002 3.019 2.717 82 1 H 0.925 0.008 2.919 2.672 83 1 H 0.925 0.008 2.918 2.671 84 1 H 0.925 0.000 3.057 2.734 85 1 H 0.923 0.044 2.398 2.422 86 1 H 0.924 0.071 2.078 2.254 87 1 H 0.924 0.045 2.386 2.415 88 1 H 0.924 0.122 1.594 1.975 89 1 H 0.924 0.064 2.157 2.297 90 1 H 0.924 0.056 2.252 2.347 91 1 H 0.925 0.025 2.663 2.552 92 1 H 0.926 0.052 2.292 2.367 93 1 H 0.926 0.053 2.278 2.360 94 1 H 0.926 0.053 2.288 2.365 95 1 H 0.926 0.044 2.397 2.421 96 7 N 1.796 -0.340 29.663 8.068 Mol. C6AA /au·bohr⁶ : 114827.106469 Mol. C8AA /au·bohr⁸ : 3069551.587604 Mol. α(0) /au : 534.721301 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 3.352 -- 2 Mo 1.100 8 C 1.001 24 C 0.996 2 42 Mo 7.175 -- 96 N 2.093 11 N 1.173 3 N 1.116 1 N 1.100 6 N 0.375 3 7 N 3.364 -- 2 Mo 1.116 4 C 0.998 50 C 0.989 4 6 C 3.985 -- 3 N 0.998 5 C 0.990 20 H 0.957 21 H 0.945 5 6 C 3.969 -- 4 C 0.990 6 N 0.971 23 H 0.964 22 H 0.949 6 7 N 3.444 -- 7 C 0.973 9 C 0.972 5 C 0.971 2 Mo 0.375 7 6 C 3.970 -- 8 C 0.991 6 N 0.973 15 H 0.964 14 H 0.947 8 6 C 3.985 -- 1 N 1.001 7 C 0.991 12 H 0.956 13 H 0.947 9 6 C 3.968 -- 10 C 0.988 6 N 0.972 19 H 0.964 18 H 0.951 10 6 C 3.985 -- 11 N 0.998 9 C 0.988 16 H 0.956 17 H 0.944 11 7 N 3.413 -- 2 Mo 1.173 10 C 0.998 37 C 0.993 12 1 H 0.996 -- 8 C 0.956 13 1 H 0.997 -- 8 C 0.947 14 1 H 0.993 -- 7 C 0.947 15 1 H 0.994 -- 7 C 0.964 16 1 H 0.996 -- 10 C 0.956 17 1 H 0.996 -- 10 C 0.944 18 1 H 0.993 -- 9 C 0.951 19 1 H 0.994 -- 9 C 0.964 20 1 H 0.996 -- 4 C 0.957 21 1 H 0.996 -- 4 C 0.945 22 1 H 0.993 -- 5 C 0.949 23 1 H 0.994 -- 5 C 0.964 24 6 C 3.983 -- 1 N 0.996 25 C 0.984 63 H 0.965 64 H 0.930 25 6 C 3.991 -- 24 C 0.984 26 C 0.979 66 H 0.966 65 H 0.922 26 6 C 3.993 -- 27 C 1.015 25 C 0.979 68 H 0.966 67 H 0.960 27 6 C 3.963 -- 28 N 1.495 36 C 1.242 26 C 1.015 28 7 N 3.050 -- 27 C 1.495 29 C 1.318 29 6 C 3.969 -- 30 N 1.545 28 N 1.318 69 H 0.956 30 7 N 3.054 -- 29 C 1.545 31 C 1.268 31 6 C 3.978 -- 32 C 1.273 30 N 1.268 36 C 1.244 32 6 C 3.988 -- 33 C 1.556 31 C 1.273 70 H 0.966 35 C 0.118 33 6 C 3.988 -- 32 C 1.556 34 C 1.322 71 H 0.969 34 6 C 3.990 -- 35 C 1.555 33 C 1.322 72 H 0.969 35 6 C 3.989 -- 34 C 1.555 36 C 1.281 73 H 0.964 32 C 0.118 36 6 C 3.989 -- 35 C 1.281 31 C 1.244 27 C 1.242 37 6 C 3.973 -- 11 N 0.993 38 C 0.981 75 H 0.962 74 H 0.912 38 6 C 3.996 -- 39 C 1.004 37 C 0.981 77 H 0.977 76 H 0.970 39 6 C 3.992 -- 38 C 1.004 78 H 0.974 79 H 0.953 40 C 0.878 40 6 C 3.967 -- 96 N 1.047 41 N 0.973 49 C 0.943 39 C 0.878 41 7 N 2.958 -- 42 C 1.547 40 C 0.973 43 N 0.162 42 6 C 3.975 -- 41 N 1.547 43 N 1.379 80 H 0.945 43 7 N 2.922 -- 42 C 1.379 44 C 1.215 41 N 0.162 44 6 C 3.981 -- 45 C 1.307 49 C 1.286 43 N 1.215 45 6 C 3.982 -- 46 C 1.483 44 C 1.307 81 H 0.971 46 6 C 3.989 -- 45 C 1.483 47 C 1.407 82 H 0.971 47 6 C 3.981 -- 48 C 1.413 46 C 1.407 83 H 0.972 48 6 C 3.987 -- 49 C 1.450 47 C 1.413 84 H 0.950 49 6 C 3.981 -- 48 C 1.450 44 C 1.286 40 C 0.943 50 6 C 3.980 -- 3 N 0.989 51 C 0.988 85 H 0.966 86 H 0.932 51 6 C 3.985 -- 52 C 1.004 50 C 0.988 87 H 0.969 88 H 0.906 52 6 C 3.996 -- 53 C 1.013 51 C 1.004 90 H 0.959 89 H 0.948 53 6 C 3.962 -- 54 N 1.495 62 C 1.236 52 C 1.013 54 7 N 3.073 -- 53 C 1.495 55 C 1.314 55 6 C 3.969 -- 56 N 1.543 54 N 1.314 91 H 0.953 56 7 N 3.050 -- 55 C 1.543 57 C 1.264 57 6 C 3.976 -- 58 C 1.272 56 N 1.264 62 C 1.247 58 6 C 3.989 -- 59 C 1.556 57 C 1.272 92 H 0.967 61 C 0.118 59 6 C 3.989 -- 58 C 1.556 60 C 1.323 93 H 0.969 60 6 C 3.990 -- 61 C 1.553 59 C 1.323 94 H 0.969 61 6 C 3.990 -- 60 C 1.553 62 C 1.285 95 H 0.964 58 C 0.118 62 6 C 3.989 -- 61 C 1.285 57 C 1.247 53 C 1.236 63 1 H 0.998 -- 24 C 0.965 64 1 H 0.996 -- 24 C 0.930 65 1 H 0.992 -- 25 C 0.922 66 1 H 0.996 -- 25 C 0.966 67 1 H 0.997 -- 26 C 0.960 68 1 H 0.996 -- 26 C 0.966 69 1 H 0.998 -- 29 C 0.956 70 1 H 0.996 -- 32 C 0.966 71 1 H 0.996 -- 33 C 0.969 72 1 H 0.996 -- 34 C 0.969 73 1 H 0.997 -- 35 C 0.964 74 1 H 0.987 -- 37 C 0.912 75 1 H 0.998 -- 37 C 0.962 76 1 H 0.997 -- 38 C 0.970 77 1 H 0.998 -- 38 C 0.977 78 1 H 0.999 -- 39 C 0.974 79 1 H 0.998 -- 39 C 0.953 80 1 H 0.992 -- 42 C 0.945 81 1 H 0.999 -- 45 C 0.971 82 1 H 0.999 -- 46 C 0.971 83 1 H 0.999 -- 47 C 0.972 84 1 H 1.000 -- 48 C 0.950 85 1 H 0.997 -- 50 C 0.966 86 1 H 0.994 -- 50 C 0.932 87 1 H 0.997 -- 51 C 0.969 88 1 H 0.984 -- 51 C 0.906 89 1 H 0.994 -- 52 C 0.948 90 1 H 0.996 -- 52 C 0.959 91 1 H 0.999 -- 55 C 0.953 92 1 H 0.997 -- 58 C 0.967 93 1 H 0.996 -- 59 C 0.969 94 1 H 0.997 -- 60 C 0.969 95 1 H 0.998 -- 61 C 0.964 96 7 N 3.454 -- 2 Mo 2.093 40 C 1.047 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 6.753 -4.327 4.619 full: 6.984 -4.430 4.683 24.158 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -129.429 153.250 -31.157 19.298 -10.014 160.586 q+dip: -131.680 154.446 -32.647 21.055 -13.839 164.327 full: -131.583 157.380 -29.560 23.188 -16.002 161.143 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 763.8095577 center of mass at/Å : -5.7771397 3.1719885 4.2048414 moments of inertia/u·Å² : 0.7637058E+04 0.1011582E+05 0.1356060E+05 rotational constants/cm⁻¹ : 0.2207346E-02 0.1666462E-02 0.1243134E-02 * 99 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9325170 2 42 Mo 3 7 N 1.9327161 (max) 3 7 N 4 6 C 1.4509909 4 6 C 5 6 C 1.5270671 5 6 C 6 7 N 1.4662063 6 7 N 7 6 C 1.4661282 1 7 N 8 6 C 1.4485472 7 6 C 8 6 C 1.5249831 6 7 N 9 6 C 1.4661826 9 6 C 10 6 C 1.5269654 2 42 Mo 11 7 N 1.9167134 10 6 C 11 7 N 1.4504214 8 6 C 12 1 H 1.1013950 8 6 C 13 1 H 1.1038850 7 6 C 14 1 H 1.0948211 7 6 C 15 1 H 1.0986100 10 6 C 16 1 H 1.0984543 10 6 C 17 1 H 1.1028129 9 6 C 18 1 H 1.0940612 9 6 C 19 1 H 1.0980703 4 6 C 20 1 H 1.1000825 4 6 C 21 1 H 1.1043428 5 6 C 22 1 H 1.0936056 5 6 C 23 1 H 1.0984558 1 7 N 24 6 C 1.4498144 24 6 C 25 6 C 1.5342985 25 6 C 26 6 C 1.5353792 27 6 C 28 7 N 1.3144398 28 7 N 29 6 C 1.3383035 29 6 C 30 7 N 1.2998088 30 7 N 31 6 C 1.3532594 31 6 C 32 6 C 1.4093735 32 6 C 33 6 C 1.3674787 33 6 C 34 6 C 1.4045745 34 6 C 35 6 C 1.3682478 27 6 C 36 6 C 1.4228868 31 6 C 36 6 C 1.4235160 35 6 C 36 6 C 1.4101563 11 7 N 37 6 C 1.4522085 37 6 C 38 6 C 1.5381829 38 6 C 39 6 C 1.5336183 41 7 N 42 6 C 1.2962302 42 6 C 43 7 N 1.3215422 43 7 N 44 6 C 1.3642465 44 6 C 45 6 C 1.4046322 45 6 C 46 6 C 1.3758518 46 6 C 47 6 C 1.3872148 47 6 C 48 6 C 1.3869174 44 6 C 49 6 C 1.4098414 48 6 C 49 6 C 1.3793564 3 7 N 50 6 C 1.4559579 50 6 C 51 6 C 1.5310519 51 6 C 52 6 C 1.5279347 53 6 C 54 7 N 1.3134077 54 7 N 55 6 C 1.3364094 55 6 C 56 7 N 1.2975932 56 7 N 57 6 C 1.3523479 57 6 C 58 6 C 1.4087626 58 6 C 59 6 C 1.3667819 59 6 C 60 6 C 1.4035183 60 6 C 61 6 C 1.3682329 53 6 C 62 6 C 1.4237438 57 6 C 62 6 C 1.4210789 61 6 C 62 6 C 1.4087111 24 6 C 63 1 H 1.0981742 24 6 C 64 1 H 1.0956337 25 6 C 65 1 H 1.0989340 25 6 C 66 1 H 1.0944272 26 6 C 67 1 H 1.0907826 26 6 C 68 1 H 1.0912895 29 6 C 69 1 H 1.0837229 32 6 C 70 1 H 1.0785604 (min) 33 6 C 71 1 H 1.0797449 34 6 C 72 1 H 1.0797474 35 6 C 73 1 H 1.0788300 37 6 C 74 1 H 1.0950719 37 6 C 75 1 H 1.0988660 38 6 C 76 1 H 1.0945535 38 6 C 77 1 H 1.0921279 39 6 C 78 1 H 1.0933164 39 6 C 79 1 H 1.0958034 42 6 C 80 1 H 1.0957249 45 6 C 81 1 H 1.0813778 46 6 C 82 1 H 1.0822798 47 6 C 83 1 H 1.0815260 48 6 C 84 1 H 1.0840674 50 6 C 85 1 H 1.0980588 50 6 C 86 1 H 1.0964031 51 6 C 87 1 H 1.0947182 51 6 C 88 1 H 1.0937790 52 6 C 89 1 H 1.0961397 52 6 C 90 1 H 1.0913249 55 6 C 91 1 H 1.0827062 58 6 C 92 1 H 1.0790462 59 6 C 93 1 H 1.0800151 60 6 C 94 1 H 1.0800232 61 6 C 95 1 H 1.0793015 2 42 Mo 96 7 N 1.7246383 40 6 C 96 7 N 1.3974335 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0916594 1.1043428 1.0785604 6 C 6 C 29 1.4389779 1.5381829 1.3667819 6 C 7 N 21 1.3853086 1.4662063 1.2962302 7 N 42 Mo 4 1.8766462 1.9327161 1.7246383 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -3.81 8.15 12.90 18.57 21.57 24.81 eigval : 28.38 33.10 41.86 46.20 60.22 69.14 eigval : 83.86 85.62 88.47 104.28 107.28 110.32 eigval : 122.90 134.08 148.35 149.60 154.64 159.47 eigval : 163.13 164.37 171.16 184.47 191.02 209.57 eigval : 217.56 221.22 230.25 233.11 240.05 246.62 eigval : 266.46 269.25 279.29 292.87 304.50 309.46 eigval : 328.45 332.80 340.56 350.41 366.61 374.96 eigval : 376.43 385.39 395.90 404.90 420.20 422.94 eigval : 425.21 434.58 441.84 453.14 469.25 471.44 eigval : 484.79 486.10 487.15 493.95 500.10 501.36 eigval : 512.02 514.47 519.16 530.28 534.77 539.52 eigval : 545.16 573.99 576.21 580.83 591.19 609.99 eigval : 617.70 625.51 635.20 653.96 673.29 705.44 eigval : 717.23 722.85 751.82 758.15 762.86 767.27 eigval : 768.92 770.27 793.63 796.45 798.76 803.79 eigval : 805.95 807.01 832.97 852.99 860.11 862.50 eigval : 873.43 874.33 877.48 878.57 882.55 887.55 eigval : 892.27 896.47 898.40 902.13 903.41 912.12 eigval : 914.39 916.01 917.65 927.84 930.83 939.55 eigval : 952.91 975.54 983.86 990.59 997.21 999.19 eigval : 1000.13 1024.14 1032.78 1037.61 1040.94 1048.78 eigval : 1063.74 1066.81 1067.11 1071.19 1072.99 1078.74 eigval : 1083.32 1084.70 1088.09 1094.19 1101.53 1110.77 eigval : 1115.76 1121.77 1124.88 1127.08 1130.64 1139.53 eigval : 1140.41 1143.09 1145.37 1161.95 1171.69 1172.57 eigval : 1178.46 1182.04 1184.85 1187.68 1190.34 1194.00 eigval : 1195.02 1197.28 1205.03 1208.12 1211.48 1215.06 eigval : 1228.51 1234.23 1235.75 1236.37 1238.05 1239.95 eigval : 1243.83 1246.07 1250.60 1263.63 1269.22 1274.34 eigval : 1280.47 1289.29 1296.46 1298.43 1301.81 1308.95 eigval : 1311.36 1315.72 1321.15 1326.21 1328.33 1331.31 eigval : 1333.84 1334.95 1338.39 1342.11 1343.30 1347.47 eigval : 1349.62 1350.66 1351.77 1355.03 1357.22 1357.45 eigval : 1363.81 1387.49 1392.48 1429.72 1435.85 1438.15 eigval : 1444.07 1445.00 1445.47 1447.04 1448.34 1454.57 eigval : 1455.23 1456.97 1458.55 1459.69 1462.46 1467.25 eigval : 1471.09 1486.56 1487.76 1489.86 1494.05 1498.02 eigval : 1536.42 1545.04 1552.44 1559.34 1569.78 1580.31 eigval : 1601.79 1606.91 1638.69 2806.94 2809.80 2824.10 eigval : 2863.93 2872.97 2876.31 2879.74 2891.13 2892.36 eigval : 2896.36 2898.43 2901.99 2903.11 2903.94 2905.62 eigval : 2910.18 2916.84 2919.99 2924.30 2937.88 2939.02 eigval : 2944.37 2945.53 2951.25 2960.67 2964.98 2965.56 eigval : 2976.48 2983.89 2986.23 3002.40 3018.41 3040.41 eigval : 3042.30 3050.36 3056.53 3068.27 3077.50 3082.67 eigval : 3083.62 3089.51 3093.08 3099.29 3100.66 3107.53 reduced masses (amu) 1: 21.83 2: 15.53 3: 20.77 4: 22.00 5: 17.03 6: 12.56 7: 11.99 8: 12.30 9: 11.69 10: 12.06 11: 11.29 12: 10.62 13: 13.32 14: 11.89 15: 14.93 16: 13.24 17: 13.32 18: 11.64 19: 12.05 20: 14.34 21: 14.45 22: 11.07 23: 11.23 24: 14.75 25: 14.69 26: 10.82 27: 24.76 28: 11.69 29: 11.60 30: 11.61 31: 14.50 32: 11.18 33: 11.95 34: 11.30 35: 15.56 36: 12.15 37: 9.43 38: 10.63 39: 15.55 40: 10.49 41: 13.55 42: 10.41 43: 12.99 44: 14.26 45: 30.81 46: 30.73 47: 15.45 48: 13.67 49: 18.74 50: 10.94 51: 11.39 52: 11.81 53: 15.61 54: 10.33 55: 14.26 56: 14.33 57: 10.97 58: 11.61 59: 10.85 60: 10.04 61: 10.68 62: 9.70 63: 11.59 64: 14.42 65: 11.40 66: 12.84 67: 11.28 68: 11.05 69: 11.49 70: 11.37 71: 12.02 72: 9.95 73: 11.39 74: 13.43 75: 13.75 76: 11.78 77: 17.14 78: 12.92 79: 11.79 80: 10.55 81: 13.88 82: 10.20 83: 9.71 84: 10.20 85: 11.68 86: 10.49 87: 10.77 88: 10.05 89: 13.67 90: 11.23 91: 9.95 92: 8.81 93: 10.24 94: 7.15 95: 10.56 96: 5.24 97: 4.54 98: 4.15 99: 5.19 100: 6.05 101: 11.41 102: 9.03 103: 7.94 104: 10.46 105: 11.43 106: 3.81 107: 6.56 108: 5.42 109: 7.09 110: 4.02 111: 3.76 112: 7.33 113: 8.76 114: 10.64 115: 8.62 116: 4.91 117: 5.93 118: 9.04 119: 4.78 120: 3.16 121: 3.88 122: 3.95 123: 5.15 124: 3.36 125: 3.46 126: 8.74 127: 10.75 128: 8.27 129: 8.76 130: 9.82 131: 8.67 132: 8.96 133: 8.50 134: 8.20 135: 7.53 136: 8.14 137: 7.82 138: 7.97 139: 6.69 140: 7.06 141: 7.01 142: 6.50 143: 6.73 144: 9.58 145: 8.95 146: 8.78 147: 6.31 148: 9.52 149: 7.85 150: 9.20 151: 9.12 152: 8.28 153: 7.44 154: 8.03 155: 8.16 156: 6.40 157: 6.01 158: 5.73 159: 6.90 160: 5.99 161: 5.47 162: 2.71 163: 2.82 164: 2.59 165: 3.32 166: 7.31 167: 7.53 168: 6.59 169: 7.72 170: 5.50 171: 5.48 172: 5.26 173: 4.57 174: 4.91 175: 9.40 176: 5.99 177: 5.06 178: 4.61 179: 5.47 180: 4.89 181: 3.28 182: 4.41 183: 4.73 184: 3.12 185: 2.63 186: 3.27 187: 8.14 188: 4.36 189: 10.28 190: 4.11 191: 9.11 192: 4.36 193: 5.29 194: 5.17 195: 4.32 196: 4.70 197: 7.74 198: 10.38 199: 4.18 200: 4.76 201: 7.78 202: 5.22 203: 4.46 204: 8.10 205: 4.52 206: 5.43 207: 5.06 208: 6.67 209: 8.31 210: 8.66 211: 9.69 212: 10.91 213: 11.02 214: 3.81 215: 3.04 216: 9.88 217: 7.92 218: 3.15 219: 4.51 220: 2.78 221: 5.08 222: 1.90 223: 2.00 224: 1.94 225: 3.74 226: 3.49 227: 6.20 228: 4.85 229: 2.24 230: 1.97 231: 8.89 232: 1.91 233: 10.88 234: 1.87 235: 11.77 236: 11.88 237: 11.38 238: 12.14 239: 12.14 240: 11.62 241: 11.47 242: 11.49 243: 12.08 244: 1.83 245: 1.88 246: 1.81 247: 1.53 248: 1.70 249: 1.60 250: 1.72 251: 1.75 252: 1.83 253: 1.61 254: 1.75 255: 1.75 256: 1.82 257: 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74: 11.67 75: 36.34 76: 13.87 77: 37.61 78: 15.09 79: 32.70 80: 2.72 81: 19.54 82: 2.62 83: 1.26 84: 8.25 85: 8.80 86: 3.31 87: 4.59 88: 5.16 89: 10.41 90: 9.91 91: 9.41 92: 23.58 93: 3.64 94: 56.41 95: 11.68 96: 41.74 97: 40.46 98: 30.92 99: 39.96 100: 42.57 101: 12.26 102: 9.87 103: 1.57 104: 0.31 105: 29.77 106: 3.48 107: 30.54 108: 9.83 109: 2.33 110: 2.35 111: 0.46 112: 8.43 113: 23.16 114: 26.38 115: 25.40 116: 5.37 117: 7.22 118: 56.02 119: 1.69 120: 1.69 121: 0.34 122: 0.30 123: 8.78 124: 0.21 125: 0.11 126: 59.61 127: 47.22 128: 25.74 129: 54.54 130: 28.73 131: 26.34 132: 7.38 133: 2.56 134: 2.56 135: 4.06 136: 2.80 137: 15.55 138: 5.19 139: 10.75 140: 17.20 141: 1.70 142: 2.28 143: 6.63 144: 13.67 145: 38.93 146: 7.98 147: 3.56 148: 52.04 149: 14.41 150: 12.94 151: 24.72 152: 7.58 153: 9.70 154: 44.07 155: 13.61 156: 10.44 157: 0.48 158: 2.09 159: 3.14 160: 9.41 161: 29.86 162: 6.75 163: 5.17 164: 4.56 165: 9.29 166: 4.72 167: 14.35 168: 10.15 169: 2.00 170: 5.61 171: 0.83 172: 16.78 173: 7.10 174: 7.71 175: 30.41 176: 15.49 177: 7.67 178: 2.53 179: 11.42 180: 9.48 181: 37.71 182: 1.70 183: 8.88 184: 13.79 185: 12.12 186: 55.22 187: 20.12 188: 5.69 189: 11.94 190: 9.92 191: 1.95 192: 3.87 193: 5.23 194: 49.02 195: 4.89 196: 3.51 197: 4.86 198: 4.26 199: 27.58 200: 17.86 201: 29.35 202: 23.81 203: 21.45 204: 19.73 205: 0.60 206: 33.93 207: 16.61 208: 46.29 209:206.37 210: 46.73 211: 15.62 212: 5.78 213: 34.96 214: 6.60 215:182.18 216: 5.60 217: 59.29 218: 3.66 219: 6.51 220: 8.35 221: 19.86 222: 7.00 223: 2.15 224: 2.51 225: 65.92 226: 33.15 227: 84.01 228: 81.95 229: 3.51 230: 5.22 231:347.44 232: 6.71 233:101.38 234: 2.92 235:379.88 236: 64.43 237: 27.36 238:260.66 239:190.52 240:549.19 241: 7.54 242: 1.87 243:780.29 244: 58.70 245: 39.10 246: 52.70 247:112.03 248:581.95 249: 59.77 250:174.96 251: 4.11 252:122.77 253: 88.98 254: 24.62 255: 29.97 256:103.66 257: 43.74 258:148.41 259: 6.92 260: 41.20 261: 36.96 262: 22.41 263: 56.65 264: 77.93 265: 81.71 266: 32.66 267: 8.02 268: 11.29 269: 5.09 270: 17.85 271: 92.20 272: 45.16 273: 20.65 274: 18.85 275: 96.36 276: 49.46 277: 50.14 278: 81.56 279:151.52 280:252.46 281: 1.57 282: 3.23 283: 20.92 284: 30.34 285: 68.89 286: 36.98 287: 45.83 288: 36.43 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: 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284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 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 3.8144132397470596 ................................................... : SETUP : :.................................................: : # frequencies 282 : : # 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 3.81 -2.95948 ( 0.00%) -1.81873 (100.00%) -1.81876 2 8.15 -2.50963 ( 0.07%) -1.59385 ( 99.93%) -1.59450 3 12.90 -2.23781 ( 0.44%) -1.45794 ( 99.56%) -1.46138 4 18.57 -2.02178 ( 1.87%) -1.34988 ( 98.13%) -1.36244 5 21.57 -1.93317 ( 3.35%) -1.30555 ( 96.65%) -1.32657 6 24.81 -1.85033 ( 5.72%) -1.26408 ( 94.28%) -1.29761 7 28.38 -1.77080 ( 9.41%) -1.22427 ( 90.59%) -1.27568 8 33.10 -1.67986 ( 16.11%) -1.17872 ( 83.89%) -1.25947 9 41.86 -1.54111 ( 32.95%) -1.10916 ( 67.05%) -1.25148 10 46.20 -1.48286 ( 42.17%) -1.07992 ( 57.83%) -1.24985 11 60.22 -1.32680 ( 67.78%) -1.00147 ( 32.22%) -1.22197 12 69.14 -1.24558 ( 78.52%) -0.96053 ( 21.48%) -1.18436 13 83.86 -1.13248 ( 88.78%) -0.90334 ( 11.22%) -1.10678 14 85.62 -1.12034 ( 89.58%) -0.89718 ( 10.42%) -1.09710 15 88.47 -1.10125 ( 90.74%) -0.88750 ( 9.26%) -1.08146 16 104.28 -1.00559 ( 94.98%) -0.83880 ( 5.02%) -0.99722 17 107.28 -0.98912 ( 95.49%) -0.83039 ( 4.51%) -0.98197 18 110.32 -0.97294 ( 95.95%) -0.82211 ( 4.05%) -0.96683 19 122.90 -0.91061 ( 97.33%) -0.79012 ( 2.67%) -0.90740 20 134.08 -0.86066 ( 98.10%) -0.76433 ( 1.90%) -0.85883 21 148.35 -0.80299 ( 98.73%) -0.73436 ( 1.27%) -0.80211 22 149.60 -0.79823 ( 98.77%) -0.73188 ( 1.23%) -0.79741 23 154.64 -0.77947 ( 98.92%) -0.72207 ( 1.08%) -0.77885 24 159.47 -0.76208 ( 99.04%) -0.71295 ( 0.96%) -0.76161 25 163.13 -0.74931 ( 99.13%) -0.70624 ( 0.87%) -0.74893 26 164.37 -0.74504 ( 99.15%) -0.70399 ( 0.85%) -0.74469 27 171.16 -0.72233 ( 99.28%) -0.69200 ( 0.72%) -0.72211 28 184.47 -0.68058 ( 99.46%) -0.66981 ( 0.54%) -0.68052 29 191.02 -0.66128 ( 99.53%) -0.65948 ( 0.47%) -0.66127 30 209.57 -0.61044 ( 99.68%) -0.63203 ( 0.32%) -0.61051 31 217.56 -0.59012 ( 99.72%) -0.62093 ( 0.28%) -0.59020 32 221.22 -0.58111 ( 99.74%) -0.61599 ( 0.26%) -0.58120 33 230.25 -0.55963 ( 99.78%) -0.60415 ( 0.22%) -0.55973 34 233.11 -0.55304 ( 99.79%) -0.60049 ( 0.21%) -0.55314 35 240.05 -0.53741 ( 99.81%) -0.59180 ( 0.19%) -0.53752 36 246.62 -0.52314 ( 99.83%) -0.58380 ( 0.17%) -0.52325 37 266.46 -0.48272 ( 99.88%) -0.56088 ( 0.12%) -0.48282 38 269.25 -0.47734 ( 99.88%) -0.55779 ( 0.12%) -0.47743 39 279.29 -0.45856 ( 99.90%) -0.54694 ( 0.10%) -0.45865 40 292.87 -0.43450 ( 99.92%) -0.53288 ( 0.08%) -0.43458 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.550E+22 26642.523 164.912 167.535 ROT 0.782E+08 888.752 2.981 39.099 INT 0.430E+30 27531.275 167.893 206.634 TR 0.204E+29 1481.254 4.968 45.758 TOT 29012.5289 172.8610 252.3916 1056.0067 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.462344E-01 0.819620E+00 0.119919E+00 0.699701E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -140.209024980041 Eh :: ::.................................................:: :: total energy -140.908725651166 Eh :: :: zero point energy 0.773385680285 Eh :: :: G(RRHO) w/o ZPVE -0.073685009160 Eh :: :: G(RRHO) contrib. 0.699700671125 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -140.908725651166 Eh | | TOTAL ENTHALPY -140.089105563146 Eh | | TOTAL FREE ENERGY -140.209024980041 Eh | | GRADIENT NORM 0.000631225920 Eh/α | | HOMO-LUMO GAP 0.322275501659 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:36.514 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 31.013 sec * cpu-time: 0 d, 0 h, 6 min, 7.954 sec * ratio c/w: 11.864 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.234 sec * cpu-time: 0 d, 0 h, 0 min, 2.742 sec * ratio c/w: 11.705 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 14.453 sec * cpu-time: 0 d, 0 h, 2 min, 53.299 sec * ratio c/w: 11.990 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 16.084 sec * cpu-time: 0 d, 0 h, 3 min, 9.942 sec * ratio c/w: 11.809 speedup