----------------------------------------------------------- | ===================== | | 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 12:33:26.146 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 235 : : # atomic orbitals 231 : : # shells 123 : : # electrons 237 : : 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 -131.0806316 -0.131081E+03 0.750E+00 1.18 0.0 T 2 -129.7776526 0.130298E+01 0.975E+00 0.10 1.0 T 3 -132.4493815 -0.267173E+01 0.343E+00 1.17 1.0 T 4 -132.5392845 -0.899030E-01 0.290E+00 1.11 1.0 T 5 -132.5701618 -0.308773E-01 0.176E+00 1.31 1.0 T 6 -132.5961942 -0.260324E-01 0.875E-01 1.20 1.0 T 7 -132.5985611 -0.236691E-02 0.786E-01 1.20 1.0 T 8 -132.6027538 -0.419266E-02 0.395E-01 1.23 1.0 T 9 -132.6041342 -0.138041E-02 0.228E-01 1.21 1.0 T 10 -132.6040388 0.953407E-04 0.178E-01 1.18 1.0 T 11 -132.6043916 -0.352791E-03 0.136E-01 1.23 1.0 T 12 -132.6047396 -0.347965E-03 0.947E-02 1.22 1.0 T 13 -132.6047688 -0.291744E-04 0.585E-02 1.20 1.0 T 14 -132.6048332 -0.644279E-04 0.358E-02 1.22 1.0 T 15 -132.6048606 -0.273690E-04 0.160E-02 1.22 1.0 T 16 -132.6048619 -0.132816E-05 0.732E-03 1.22 1.6 T 17 -132.6048624 -0.543401E-06 0.394E-03 1.22 3.0 T 18 -132.6048626 -0.132392E-06 0.177E-03 1.22 6.6 T 19 -132.6048626 -0.219887E-07 0.122E-03 1.22 9.6 T 20 -132.6048626 -0.102637E-07 0.682E-04 1.22 17.2 T 21 -132.6048626 -0.724771E-08 0.318E-04 1.22 36.8 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8544152 -23.2498 ... ... ... ... 113 2.0000 -0.4123921 -11.2218 114 2.0000 -0.4105233 -11.1709 115 2.0000 -0.4076061 -11.0915 116 2.0000 -0.4067168 -11.0673 117 2.0000 -0.4027661 -10.9598 118 1.9758 -0.3589112 -9.7665 119 1.0242 -0.3518854 -9.5753 (HOMO) 120 -0.3071808 -8.3588 (LUMO) 121 -0.3057968 -8.3212 122 -0.2974461 -8.0939 123 -0.2955497 -8.0423 124 -0.2793622 -7.6018 ... ... ... 231 1.1541424 31.4058 ------------------------------------------------------------- HL-Gap 0.0447046 Eh 1.2165 eV Fermi-level -0.3425151 Eh -9.3203 eV SCC (total) 0 d, 0 h, 0 min, 0.265 sec SCC setup ... 0 min, 0.003 sec ( 0.998%) Dispersion ... 0 min, 0.002 sec ( 0.738%) classical contributions ... 0 min, 0.000 sec ( 0.108%) integral evaluation ... 0 min, 0.008 sec ( 3.136%) iterations ... 0 min, 0.223 sec ( 84.054%) molecular gradient ... 0 min, 0.028 sec ( 10.461%) printout ... 0 min, 0.001 sec ( 0.477%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -131.030387727252 Eh :: :: total w/o Gsasa/hb -130.983058274410 Eh :: :: gradient norm 0.098623633111 Eh/a0 :: :: HOMO-LUMO gap 1.216473911934 eV :: ::.................................................:: :: SCC energy -132.604862611517 Eh :: :: -> isotropic ES 0.253874539943 Eh :: :: -> anisotropic ES -0.025106742463 Eh :: :: -> anisotropic XC 0.071469484944 Eh :: :: -> dispersion -0.112663324396 Eh :: :: -> Gsolv -0.103306070246 Eh :: :: -> Gelec -0.055976617405 Eh :: :: -> Gsasa -0.051853332713 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.570768984448 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000014 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 219 : : ANC micro-cycles 20 : : degrees of freedom 213 : :.................................................: : 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 9.9755809505212793E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010100 0.010167 0.010223 0.010471 0.010650 0.010738 0.010861 0.010974 0.010997 0.011170 0.011258 Highest eigenvalues 2.054805 2.083625 2.214890 2.224574 2.225675 2.346274 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -132.6048626 -0.132605E+03 0.195E-04 1.22 0.0 T 2 -132.6048626 0.839862E-09 0.439E-04 1.22 26.6 T 3 -132.6048626 -0.123063E-08 0.980E-05 1.22 119.4 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.027 sec * total energy : -131.0303877 Eh change -0.1196042E-08 Eh gradient norm : 0.0986217 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4023814 α lambda -0.2366925E-01 maximum displ.: 0.1221490 α in ANC's #56, #52, #42, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -132.6948664 -0.132695E+03 0.360E-01 1.31 0.0 T 2 -132.6873266 0.753982E-02 0.701E-01 1.23 1.0 T 3 -132.6988566 -0.115300E-01 0.209E-01 1.30 1.0 T 4 -132.6992396 -0.383015E-03 0.108E-01 1.29 1.0 T 5 -132.6992006 0.389819E-04 0.126E-01 1.30 1.0 T 6 -132.6992775 -0.768354E-04 0.416E-02 1.30 1.0 T 7 -132.6993034 -0.259851E-04 0.181E-02 1.30 1.0 T 8 -132.6993046 -0.114222E-05 0.757E-03 1.30 1.5 T 9 -132.6993048 -0.234367E-06 0.529E-03 1.30 2.2 T 10 -132.6993051 -0.293985E-06 0.367E-03 1.30 3.2 T 11 -132.6993052 -0.644123E-07 0.306E-03 1.30 3.8 T 12 -132.6993053 -0.781108E-07 0.241E-03 1.30 4.9 T 13 -132.6993054 -0.111347E-06 0.135E-03 1.30 8.7 T 14 -132.6993054 -0.915824E-08 0.619E-04 1.30 18.9 T 15 -132.6993054 -0.348408E-08 0.272E-04 1.30 43.0 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.027 sec * total energy : -131.0479413 Eh change -0.1755355E-01 Eh gradient norm : 0.0539578 Eh/α predicted -0.1375145E-01 ( -21.66%) displ. norm : 0.5096742 α lambda -0.1386079E-01 maximum displ.: 0.1590502 α in ANC's #42, #56, #53, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -132.7546706 -0.132755E+03 0.607E-01 1.37 0.0 T 2 -132.7411864 0.134842E-01 0.126E+00 1.21 1.0 T 3 -132.7634628 -0.222764E-01 0.302E-01 1.32 1.0 T 4 -132.7645439 -0.108107E-02 0.105E-01 1.32 1.0 T 5 -132.7644315 0.112388E-03 0.120E-01 1.33 1.0 T 6 -132.7645634 -0.131910E-03 0.435E-02 1.33 1.0 T 7 -132.7645864 -0.229823E-04 0.220E-02 1.33 1.0 T 8 -132.7645881 -0.168807E-05 0.818E-03 1.33 1.4 T 9 -132.7645884 -0.265119E-06 0.486E-03 1.32 2.4 T 10 -132.7645884 -0.420852E-07 0.443E-03 1.33 2.6 T 11 -132.7645888 -0.354738E-06 0.276E-03 1.33 4.2 T 12 -132.7645889 -0.859816E-07 0.201E-03 1.33 5.8 T 13 -132.7645889 -0.406571E-07 0.135E-03 1.33 8.6 T 14 -132.7645889 -0.101350E-07 0.782E-04 1.33 15.0 T 15 -132.7645889 -0.651039E-08 0.358E-04 1.33 32.7 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.028 sec * total energy : -131.0527738 Eh change -0.4832489E-02 Eh gradient norm : 0.0429886 Eh/α predicted -0.8730691E-02 ( 80.67%) displ. norm : 0.2815844 α lambda -0.5321290E-02 maximum displ.: 0.1551340 α in ANC's #27, #15, #24, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -132.7541723 -0.132754E+03 0.337E-01 1.32 0.0 T 2 -132.7529763 0.119595E-02 0.652E-01 1.35 1.0 T 3 -132.7547712 -0.179490E-02 0.120E-01 1.35 1.0 T 4 -132.7547205 0.507481E-04 0.129E-01 1.35 1.0 T 5 -132.7548138 -0.932901E-04 0.568E-02 1.35 1.0 T 6 -132.7548294 -0.156630E-04 0.150E-02 1.35 1.0 T 7 -132.7548301 -0.650536E-06 0.617E-03 1.35 1.9 T 8 -132.7548302 -0.116425E-06 0.521E-03 1.35 2.2 T 9 -132.7548306 -0.404522E-06 0.141E-03 1.35 8.3 T 10 -132.7548306 -0.342169E-07 0.122E-03 1.35 9.6 T 11 -132.7548307 -0.236290E-07 0.567E-04 1.35 20.6 T 12 -132.7548307 -0.177818E-08 0.381E-04 1.35 30.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.027 sec * total energy : -131.0550034 Eh change -0.2229623E-02 Eh gradient norm : 0.0166727 Eh/α predicted -0.2871613E-02 ( 28.79%) displ. norm : 0.3649819 α lambda -0.3545648E-02 maximum displ.: 0.1609482 α in ANC's #15, #27, #26, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -132.7390593 -0.132739E+03 0.369E-01 1.27 0.0 T 2 -132.7381977 0.861635E-03 0.616E-01 1.30 1.0 T 3 -132.7397094 -0.151176E-02 0.166E-01 1.29 1.0 T 4 -132.7397226 -0.131707E-04 0.130E-01 1.29 1.0 T 5 -132.7397782 -0.555792E-04 0.693E-02 1.29 1.0 T 6 -132.7398012 -0.230403E-04 0.121E-02 1.29 1.0 T 7 -132.7398020 -0.815906E-06 0.889E-03 1.29 1.3 T 8 -132.7398023 -0.204812E-06 0.463E-03 1.29 2.5 T 9 -132.7398023 -0.191316E-07 0.156E-03 1.29 7.5 T 10 -132.7398023 -0.419457E-07 0.119E-03 1.29 9.8 T 11 -132.7398023 -0.128766E-07 0.669E-04 1.29 17.5 T 12 -132.7398023 -0.146400E-08 0.420E-04 1.29 27.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.027 sec * total energy : -131.0550723 Eh change -0.6895015E-04 Eh gradient norm : 0.0273613 Eh/α predicted -0.2009007E-02 (2813.71%) displ. norm : 0.2378677 α lambda -0.3244033E-02 maximum displ.: 0.1272731 α in ANC's #15, #27, #8, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -132.7533290 -0.132753E+03 0.256E-01 1.31 0.0 T 2 -132.7528049 0.524095E-03 0.475E-01 1.31 1.0 T 3 -132.7535527 -0.747832E-03 0.109E-01 1.31 1.0 T 4 -132.7535717 -0.189635E-04 0.737E-02 1.31 1.0 T 5 -132.7535873 -0.155987E-04 0.376E-02 1.31 1.0 T 6 -132.7535937 -0.643498E-05 0.648E-03 1.31 1.8 T 7 -132.7535940 -0.230163E-06 0.546E-03 1.31 2.1 T 8 -132.7535940 -0.605129E-07 0.300E-03 1.31 3.9 T 9 -132.7535941 -0.403028E-07 0.122E-03 1.31 9.6 T 10 -132.7535941 -0.866433E-08 0.938E-04 1.31 12.5 T 11 -132.7535941 -0.574846E-08 0.780E-04 1.31 15.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.028 sec * total energy : -131.0568634 Eh change -0.1791029E-02 Eh gradient norm : 0.0186982 Eh/α predicted -0.1713794E-02 ( -4.31%) displ. norm : 0.2862391 α lambda -0.1183526E-02 maximum displ.: 0.1894321 α in ANC's #15, #16, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -132.7597252 -0.132760E+03 0.163E-01 1.33 0.0 T 2 -132.7587782 0.946973E-03 0.312E-01 1.32 1.0 T 3 -132.7603843 -0.160608E-02 0.815E-02 1.32 1.0 T 4 -132.7604359 -0.515856E-04 0.312E-02 1.32 1.0 T 5 -132.7604343 0.154655E-05 0.373E-02 1.32 1.0 T 6 -132.7604389 -0.457936E-05 0.122E-02 1.32 1.0 T 7 -132.7604405 -0.153856E-05 0.459E-03 1.32 2.6 T 8 -132.7604406 -0.963313E-07 0.254E-03 1.32 4.6 T 9 -132.7604406 -0.314664E-07 0.137E-03 1.32 8.5 T 10 -132.7604406 -0.156906E-07 0.111E-03 1.32 10.6 T 11 -132.7604406 -0.112205E-07 0.796E-04 1.32 14.7 T 12 -132.7604406 -0.197608E-08 0.638E-04 1.32 18.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.027 sec * total energy : -131.0574973 Eh change -0.6339361E-03 Eh gradient norm : 0.0098642 Eh/α predicted -0.6402505E-03 ( 1.00%) displ. norm : 0.3306987 α lambda -0.7858787E-03 maximum displ.: 0.2291010 α in ANC's #15, #16, #9, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -132.7584487 -0.132758E+03 0.808E-02 1.31 0.0 T 2 -132.7584269 0.217012E-04 0.857E-02 1.32 1.0 T 3 -132.7584694 -0.424845E-04 0.505E-02 1.32 1.0 T 4 -132.7584696 -0.160076E-06 0.359E-02 1.31 1.0 T 5 -132.7584772 -0.760058E-05 0.132E-02 1.32 1.0 T 6 -132.7584779 -0.698919E-06 0.529E-03 1.32 2.2 T 7 -132.7584780 -0.148995E-06 0.252E-03 1.32 4.6 T 8 -132.7584781 -0.148457E-07 0.229E-03 1.32 5.1 T 9 -132.7584781 -0.334367E-07 0.113E-03 1.32 10.4 T 10 -132.7584781 -0.679884E-08 0.726E-04 1.32 16.1 T 11 -132.7584781 -0.275872E-08 0.450E-04 1.32 26.0 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.027 sec * total energy : -131.0581415 Eh change -0.6441733E-03 Eh gradient norm : 0.0103520 Eh/α predicted -0.4359183E-03 ( -32.33%) displ. norm : 0.4863633 α lambda -0.9502213E-03 maximum displ.: 0.3191211 α in ANC's #15, #16, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -132.7553238 -0.132755E+03 0.108E-01 1.30 0.0 T 2 -132.7553249 -0.109477E-05 0.102E-01 1.31 1.0 T 3 -132.7553456 -0.206739E-04 0.773E-02 1.31 1.0 T 4 -132.7553514 -0.587651E-05 0.494E-02 1.30 1.0 T 5 -132.7553625 -0.110779E-04 0.183E-02 1.30 1.0 T 6 -132.7553642 -0.166884E-05 0.694E-03 1.31 1.7 T 7 -132.7553643 -0.158795E-06 0.315E-03 1.30 3.7 T 8 -132.7553644 -0.399521E-07 0.284E-03 1.30 4.1 T 9 -132.7553644 -0.346057E-07 0.152E-03 1.30 7.7 T 10 -132.7553644 -0.660918E-08 0.105E-03 1.30 11.2 T 11 -132.7553644 -0.114339E-07 0.612E-04 1.30 19.1 T 12 -132.7553644 -0.334299E-08 0.411E-04 1.30 28.4 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.028 sec * total energy : -131.0589017 Eh change -0.7602087E-03 Eh gradient norm : 0.0073470 Eh/α predicted -0.5874995E-03 ( -22.72%) displ. norm : 0.5709152 α lambda -0.8340714E-03 maximum displ.: 0.3598877 α in ANC's #15, #9, #16, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -132.7553713 -0.132755E+03 0.127E-01 1.30 0.0 T 2 -132.7553764 -0.511019E-05 0.122E-01 1.31 1.0 T 3 -132.7554143 -0.379693E-04 0.850E-02 1.30 1.0 T 4 -132.7554153 -0.962463E-06 0.569E-02 1.30 1.0 T 5 -132.7554291 -0.137664E-04 0.220E-02 1.30 1.0 T 6 -132.7554319 -0.281311E-05 0.949E-03 1.30 1.2 T 7 -132.7554322 -0.290757E-06 0.336E-03 1.30 3.5 T 8 -132.7554322 -0.649284E-07 0.256E-03 1.30 4.6 T 9 -132.7554323 -0.533758E-07 0.186E-03 1.30 6.3 T 10 -132.7554323 -0.155766E-07 0.124E-03 1.30 9.4 T 11 -132.7554323 -0.144975E-07 0.700E-04 1.30 16.7 T 12 -132.7554323 -0.835544E-08 0.505E-04 1.30 23.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.028 sec * total energy : -131.0595847 Eh change -0.6829707E-03 Eh gradient norm : 0.0071351 Eh/α predicted -0.5529676E-03 ( -19.03%) displ. norm : 0.6358624 α lambda -0.8088328E-03 maximum displ.: 0.3873183 α in ANC's #15, #9, #16, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -132.7568868 -0.132757E+03 0.134E-01 1.30 0.0 T 2 -132.7568725 0.143305E-04 0.126E-01 1.31 1.0 T 3 -132.7569329 -0.604750E-04 0.955E-02 1.30 1.0 T 4 -132.7569358 -0.281624E-05 0.481E-02 1.30 1.0 T 5 -132.7569577 -0.219444E-04 0.167E-02 1.30 1.0 T 6 -132.7569601 -0.236851E-05 0.121E-02 1.30 1.0 T 7 -132.7569606 -0.533054E-06 0.367E-03 1.30 3.2 T 8 -132.7569607 -0.672765E-07 0.280E-03 1.30 4.2 T 9 -132.7569607 -0.331783E-07 0.226E-03 1.30 5.2 T 10 -132.7569607 -0.356397E-07 0.129E-03 1.30 9.1 T 11 -132.7569608 -0.181176E-07 0.682E-04 1.30 17.2 T 12 -132.7569608 -0.304988E-08 0.522E-04 1.30 22.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.028 sec * total energy : -131.0602530 Eh change -0.6683089E-03 Eh gradient norm : 0.0076541 Eh/α predicted -0.5679364E-03 ( -15.02%) displ. norm : 0.6133684 α lambda -0.7388723E-03 maximum displ.: 0.3487667 α in ANC's #15, #9, #16, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -132.7606248 -0.132761E+03 0.141E-01 1.31 0.0 T 2 -132.7605768 0.480361E-04 0.153E-01 1.31 1.0 T 3 -132.7606957 -0.118923E-03 0.828E-02 1.31 1.0 T 4 -132.7606887 0.700427E-05 0.554E-02 1.30 1.0 T 5 -132.7607098 -0.211189E-04 0.128E-02 1.31 1.0 T 6 -132.7607112 -0.135738E-05 0.775E-03 1.31 1.5 T 7 -132.7607114 -0.238516E-06 0.425E-03 1.31 2.8 T 8 -132.7607115 -0.656843E-07 0.299E-03 1.31 3.9 T 9 -132.7607115 -0.536807E-07 0.243E-03 1.31 4.8 T 10 -132.7607116 -0.482663E-07 0.137E-03 1.31 8.6 T 11 -132.7607116 -0.314816E-08 0.109E-03 1.31 10.7 T 12 -132.7607116 -0.201476E-07 0.564E-04 1.31 20.8 T 13 -132.7607116 -0.694965E-08 0.242E-04 1.31 48.4 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.028 sec * total energy : -131.0608556 Eh change -0.6026682E-03 Eh gradient norm : 0.0076830 Eh/α predicted -0.5084288E-03 ( -15.64%) displ. norm : 0.5697455 α lambda -0.6240690E-03 maximum displ.: 0.3124842 α in ANC's #9, #15, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -132.7635175 -0.132764E+03 0.138E-01 1.31 0.0 T 2 -132.7634201 0.974129E-04 0.165E-01 1.32 1.0 T 3 -132.7636104 -0.190339E-03 0.761E-02 1.31 1.0 T 4 -132.7635915 0.189502E-04 0.571E-02 1.30 1.0 T 5 -132.7636203 -0.288637E-04 0.168E-02 1.31 1.0 T 6 -132.7636220 -0.169213E-05 0.108E-02 1.31 1.1 T 7 -132.7636225 -0.458733E-06 0.363E-03 1.31 3.2 T 8 -132.7636225 -0.436545E-07 0.316E-03 1.31 3.7 T 9 -132.7636226 -0.577290E-07 0.234E-03 1.31 5.0 T 10 -132.7636226 -0.520492E-07 0.139E-03 1.31 8.4 T 11 -132.7636226 -0.106185E-07 0.101E-03 1.31 11.6 T 12 -132.7636227 -0.103532E-07 0.475E-04 1.31 24.7 T 13 -132.7636227 -0.453133E-08 0.297E-04 1.31 39.4 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.028 sec * total energy : -131.0613474 Eh change -0.4917394E-03 Eh gradient norm : 0.0073103 Eh/α predicted -0.4133269E-03 ( -15.95%) displ. norm : 0.4935393 α lambda -0.4781652E-03 maximum displ.: 0.2834646 α in ANC's #9, #15, #10, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -132.7650028 -0.132765E+03 0.124E-01 1.31 0.0 T 2 -132.7649392 0.636088E-04 0.157E-01 1.31 1.0 T 3 -132.7650727 -0.133498E-03 0.618E-02 1.31 1.0 T 4 -132.7650603 0.124423E-04 0.459E-02 1.31 1.0 T 5 -132.7650784 -0.181703E-04 0.994E-03 1.31 1.2 T 6 -132.7650793 -0.904651E-06 0.499E-03 1.31 2.3 T 7 -132.7650795 -0.127435E-06 0.390E-03 1.31 3.0 T 8 -132.7650796 -0.123143E-06 0.218E-03 1.31 5.4 T 9 -132.7650796 -0.190606E-07 0.201E-03 1.31 5.8 T 10 -132.7650796 -0.237797E-07 0.159E-03 1.31 7.3 T 11 -132.7650797 -0.122833E-07 0.997E-04 1.31 11.7 T 12 -132.7650797 -0.971659E-08 0.472E-04 1.31 24.8 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.028 sec * total energy : -131.0617074 Eh change -0.3600607E-03 Eh gradient norm : 0.0052547 Eh/α predicted -0.2973206E-03 ( -17.42%) displ. norm : 0.4386091 α lambda -0.3621032E-03 maximum displ.: 0.2512249 α in ANC's #9, #10, #2, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -132.7643991 -0.132764E+03 0.113E-01 1.31 0.0 T 2 -132.7643579 0.412140E-04 0.135E-01 1.31 1.0 T 3 -132.7644479 -0.900264E-04 0.581E-02 1.31 1.0 T 4 -132.7644399 0.806648E-05 0.396E-02 1.31 1.0 T 5 -132.7644542 -0.143538E-04 0.964E-03 1.31 1.2 T 6 -132.7644551 -0.830006E-06 0.632E-03 1.31 1.9 T 7 -132.7644552 -0.164596E-06 0.370E-03 1.31 3.2 T 8 -132.7644553 -0.531404E-07 0.205E-03 1.31 5.7 T 9 -132.7644553 -0.290223E-07 0.180E-03 1.31 6.5 T 10 -132.7644553 -0.290850E-07 0.116E-03 1.31 10.1 T 11 -132.7644553 -0.432087E-08 0.816E-04 1.31 14.3 T 12 -132.7644554 -0.747755E-08 0.414E-04 1.31 28.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.028 sec * total energy : -131.0619604 Eh change -0.2529301E-03 Eh gradient norm : 0.0052620 Eh/α predicted -0.2158842E-03 ( -14.65%) displ. norm : 0.3326232 α lambda -0.2556523E-03 maximum displ.: 0.1758243 α in ANC's #9, #1, #2, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -132.7625742 -0.132763E+03 0.859E-02 1.31 0.0 T 2 -132.7625591 0.150554E-04 0.109E-01 1.31 1.0 T 3 -132.7625992 -0.400679E-04 0.418E-02 1.31 1.0 T 4 -132.7625951 0.412960E-05 0.305E-02 1.31 1.0 T 5 -132.7626018 -0.676036E-05 0.125E-02 1.31 1.0 T 6 -132.7626026 -0.784688E-06 0.514E-03 1.31 2.3 T 7 -132.7626027 -0.739794E-07 0.292E-03 1.31 4.0 T 8 -132.7626027 -0.409987E-07 0.175E-03 1.31 6.7 T 9 -132.7626027 -0.197276E-07 0.137E-03 1.31 8.5 T 10 -132.7626028 -0.145865E-07 0.103E-03 1.31 11.4 T 11 -132.7626028 -0.665923E-08 0.660E-04 1.31 17.7 T 12 -132.7626028 -0.315413E-08 0.283E-04 1.31 41.4 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.028 sec * total energy : -131.0621409 Eh change -0.1805716E-03 Eh gradient norm : 0.0062667 Eh/α predicted -0.1419726E-03 ( -21.38%) displ. norm : 0.3365717 α lambda -0.2444901E-03 maximum displ.: 0.1446114 α in ANC's #9, #1, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -132.7619510 -0.132762E+03 0.784E-02 1.31 0.0 T 2 -132.7619509 0.243905E-07 0.754E-02 1.31 1.0 T 3 -132.7619594 -0.847289E-05 0.437E-02 1.31 1.0 T 4 -132.7619584 0.990766E-06 0.231E-02 1.31 1.0 T 5 -132.7619621 -0.373018E-05 0.697E-03 1.31 1.7 T 6 -132.7619623 -0.196378E-06 0.363E-03 1.31 3.2 T 7 -132.7619625 -0.135527E-06 0.256E-03 1.31 4.6 T 8 -132.7619625 -0.681539E-07 0.193E-03 1.31 6.1 T 9 -132.7619626 -0.221660E-07 0.128E-03 1.31 9.2 T 10 -132.7619626 -0.328001E-08 0.938E-04 1.31 12.5 T 11 -132.7619626 -0.875954E-08 0.483E-04 1.31 24.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.028 sec * total energy : -131.0623193 Eh change -0.1783727E-03 Eh gradient norm : 0.0054200 Eh/α predicted -0.1360978E-03 ( -23.70%) displ. norm : 0.3334864 α lambda -0.2469046E-03 maximum displ.: 0.1357633 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -132.7599930 -0.132760E+03 0.730E-02 1.31 0.0 T 2 -132.7599896 0.338907E-05 0.780E-02 1.31 1.0 T 3 -132.7600013 -0.116183E-04 0.453E-02 1.31 1.0 T 4 -132.7599987 0.258898E-05 0.308E-02 1.31 1.0 T 5 -132.7600049 -0.626535E-05 0.752E-03 1.31 1.6 T 6 -132.7600054 -0.453082E-06 0.396E-03 1.31 3.0 T 7 -132.7600055 -0.988250E-07 0.292E-03 1.31 4.0 T 8 -132.7600055 -0.317643E-07 0.181E-03 1.31 6.5 T 9 -132.7600055 -0.279824E-07 0.124E-03 1.31 9.4 T 10 -132.7600056 -0.508572E-08 0.860E-04 1.31 13.6 T 11 -132.7600056 -0.656911E-08 0.337E-04 1.31 34.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.028 sec * total energy : -131.0624968 Eh change -0.1774480E-03 Eh gradient norm : 0.0046942 Eh/α predicted -0.1371829E-03 ( -22.69%) displ. norm : 0.3328114 α lambda -0.2236841E-03 maximum displ.: 0.1387186 α in ANC's #1, #15, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -132.7619621 -0.132762E+03 0.663E-02 1.31 0.0 T 2 -132.7619629 -0.823114E-06 0.462E-02 1.31 1.0 T 3 -132.7619584 0.454370E-05 0.566E-02 1.31 1.0 T 4 -132.7619650 -0.658868E-05 0.169E-02 1.31 1.0 T 5 -132.7619664 -0.140002E-05 0.512E-03 1.31 2.3 T 6 -132.7619664 -0.569445E-07 0.375E-03 1.31 3.1 T 7 -132.7619665 -0.834125E-07 0.240E-03 1.31 4.9 T 8 -132.7619665 -0.303135E-07 0.144E-03 1.31 8.1 T 9 -132.7619665 -0.834979E-08 0.108E-03 1.31 10.9 T 10 -132.7619665 -0.631303E-08 0.502E-04 1.31 23.3 T 11 -132.7619665 -0.440590E-08 0.266E-04 1.31 44.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.028 sec * total energy : -131.0626669 Eh change -0.1701290E-03 Eh gradient norm : 0.0052229 Eh/α predicted -0.1242319E-03 ( -26.98%) displ. norm : 0.4032006 α lambda -0.2422415E-03 maximum displ.: 0.1807082 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -132.7607096 -0.132761E+03 0.821E-02 1.31 0.0 T 2 -132.7607016 0.793170E-05 0.768E-02 1.32 1.0 T 3 -132.7607160 -0.143731E-04 0.579E-02 1.31 1.0 T 4 -132.7607150 0.979584E-06 0.312E-02 1.31 1.0 T 5 -132.7607237 -0.866511E-05 0.903E-03 1.31 1.3 T 6 -132.7607242 -0.473289E-06 0.487E-03 1.31 2.4 T 7 -132.7607242 -0.459744E-08 0.251E-03 1.31 4.7 T 8 -132.7607243 -0.960116E-07 0.166E-03 1.31 7.0 T 9 -132.7607243 0.101935E-07 0.164E-03 1.31 7.1 T 10 -132.7607243 -0.388677E-07 0.913E-04 1.31 12.8 T 11 -132.7607243 -0.760338E-08 0.562E-04 1.31 20.8 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.028 sec * total energy : -131.0628490 Eh change -0.1820999E-03 Eh gradient norm : 0.0047162 Eh/α predicted -0.1408118E-03 ( -22.67%) displ. norm : 0.4033788 α lambda -0.2305337E-03 maximum displ.: 0.1938386 α in ANC's #1, #2, #6, ... * RMSD in coord.: 0.6815028 α energy gain -0.3246126E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0042343029211281E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010199 0.010306 0.010420 0.010664 0.010926 0.011080 0.011250 0.011550 0.011581 0.011754 0.012080 Highest eigenvalues 2.170488 2.200692 2.294818 2.321363 2.329682 2.460859 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -132.7619487 -0.132762E+03 0.786E-02 1.31 0.0 T 2 -132.7619399 0.874200E-05 0.640E-02 1.31 1.0 T 3 -132.7619471 -0.718761E-05 0.573E-02 1.31 1.0 T 4 -132.7619568 -0.970721E-05 0.279E-02 1.31 1.0 T 5 -132.7619629 -0.606383E-05 0.934E-03 1.31 1.3 T 6 -132.7619632 -0.297131E-06 0.483E-03 1.31 2.4 T 7 -132.7619632 -0.142926E-07 0.251E-03 1.31 4.7 T 8 -132.7619633 -0.691419E-07 0.171E-03 1.31 6.9 T 9 -132.7619633 -0.143570E-07 0.148E-03 1.31 7.9 T 10 -132.7619633 -0.112751E-07 0.902E-04 1.31 13.0 T 11 -132.7619633 -0.120447E-07 0.386E-04 1.31 30.3 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.028 sec * total energy : -131.0630151 Eh change -0.1660873E-03 Eh gradient norm : 0.0043623 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0623191 α lambda -0.7092745E-04 maximum displ.: 0.0267919 α in ANC's #1, #12, #5, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -132.7622717 -0.132762E+03 0.318E-02 1.31 0.0 T 2 -132.7622694 0.227775E-05 0.393E-02 1.31 1.0 T 3 -132.7622741 -0.470919E-05 0.185E-02 1.31 1.0 T 4 -132.7622745 -0.406807E-06 0.162E-02 1.31 1.0 T 5 -132.7622751 -0.576840E-06 0.333E-03 1.31 3.5 T 6 -132.7622751 -0.456844E-07 0.120E-03 1.31 9.8 T 7 -132.7622751 -0.175748E-08 0.638E-04 1.31 18.3 T 8 -132.7622751 -0.281273E-08 0.571E-04 1.31 20.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.0630683 Eh change -0.5325109E-04 Eh gradient norm : 0.0026942 Eh/α predicted -0.3910526E-04 ( -26.56%) displ. norm : 0.2306765 α lambda -0.2252086E-03 maximum displ.: 0.1006624 α in ANC's #1, #12, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -132.7631482 -0.132763E+03 0.636E-02 1.31 0.0 T 2 -132.7631548 -0.658402E-05 0.470E-02 1.31 1.0 T 3 -132.7631548 0.960830E-08 0.454E-02 1.30 1.0 T 4 -132.7631606 -0.574864E-05 0.176E-02 1.30 1.0 T 5 -132.7631622 -0.164725E-05 0.455E-03 1.30 2.6 T 6 -132.7631623 -0.589025E-07 0.419E-03 1.30 2.8 T 7 -132.7631623 -0.711252E-07 0.242E-03 1.30 4.8 T 8 -132.7631624 -0.275881E-07 0.132E-03 1.30 8.9 T 9 -132.7631624 -0.747605E-08 0.106E-03 1.30 11.1 T 10 -132.7631624 -0.347760E-08 0.622E-04 1.30 18.8 T 11 -132.7631624 -0.176848E-08 0.374E-04 1.30 31.3 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.028 sec * total energy : -131.0631454 Eh change -0.7709605E-04 Eh gradient norm : 0.0071640 Eh/α predicted -0.1185966E-03 ( 53.83%) displ. norm : 0.0801926 α lambda -0.1030108E-03 maximum displ.: 0.0389703 α in ANC's #1, #12, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -132.7629417 -0.132763E+03 0.265E-02 1.31 0.0 T 2 -132.7629406 0.114259E-05 0.298E-02 1.31 1.0 T 3 -132.7629434 -0.283300E-05 0.130E-02 1.31 1.0 T 4 -132.7629432 0.193575E-06 0.145E-02 1.31 1.0 T 5 -132.7629439 -0.629822E-06 0.340E-03 1.31 3.4 T 6 -132.7629439 -0.552542E-07 0.135E-03 1.31 8.6 T 7 -132.7629439 -0.381377E-08 0.775E-04 1.31 15.1 T 8 -132.7629439 -0.489933E-08 0.581E-04 1.31 20.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.0632189 Eh change -0.7352847E-04 Eh gradient norm : 0.0042908 Eh/α predicted -0.5183841E-04 ( -29.50%) displ. norm : 0.1641170 α lambda -0.1042795E-03 maximum displ.: 0.0845863 α in ANC's #1, #5, #12, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -132.7626586 -0.132763E+03 0.364E-02 1.30 0.0 T 2 -132.7626509 0.772721E-05 0.475E-02 1.31 1.0 T 3 -132.7626638 -0.128993E-04 0.204E-02 1.30 1.0 T 4 -132.7626624 0.132540E-05 0.190E-02 1.30 1.0 T 5 -132.7626646 -0.218824E-05 0.628E-03 1.30 1.9 T 6 -132.7626648 -0.174359E-06 0.254E-03 1.30 4.6 T 7 -132.7626648 -0.187393E-07 0.143E-03 1.30 8.2 T 8 -132.7626648 -0.151627E-07 0.110E-03 1.30 10.7 T 9 -132.7626648 -0.444882E-08 0.821E-04 1.30 14.3 T 10 -132.7626648 -0.375195E-08 0.468E-04 1.30 25.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.028 sec * total energy : -131.0632967 Eh change -0.7770371E-04 Eh gradient norm : 0.0025689 Eh/α predicted -0.5354436E-04 ( -31.09%) displ. norm : 0.2616790 α lambda -0.1068476E-03 maximum displ.: 0.1351866 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -132.7625505 -0.132763E+03 0.496E-02 1.30 0.0 T 2 -132.7625428 0.770963E-05 0.559E-02 1.31 1.0 T 3 -132.7625559 -0.130907E-04 0.315E-02 1.30 1.0 T 4 -132.7625540 0.197167E-05 0.251E-02 1.30 1.0 T 5 -132.7625584 -0.442714E-05 0.607E-03 1.30 1.9 T 6 -132.7625586 -0.268941E-06 0.319E-03 1.30 3.7 T 7 -132.7625587 -0.215913E-07 0.183E-03 1.30 6.4 T 8 -132.7625587 -0.264081E-07 0.113E-03 1.30 10.4 T 9 -132.7625587 -0.344133E-08 0.107E-03 1.30 10.9 T 10 -132.7625587 -0.728460E-08 0.586E-04 1.30 20.0 T 11 -132.7625587 -0.390858E-08 0.203E-04 1.30 57.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.028 sec * total energy : -131.0633835 Eh change -0.8683316E-04 Eh gradient norm : 0.0039826 Eh/α predicted -0.5708265E-04 ( -34.26%) displ. norm : 0.3567247 α lambda -0.1346530E-03 maximum displ.: 0.1862807 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -132.7624375 -0.132762E+03 0.665E-02 1.30 0.0 T 2 -132.7624246 0.128378E-04 0.772E-02 1.30 1.0 T 3 -132.7624472 -0.226135E-04 0.425E-02 1.30 1.0 T 4 -132.7624435 0.371533E-05 0.289E-02 1.30 1.0 T 5 -132.7624515 -0.797298E-05 0.797E-03 1.30 1.5 T 6 -132.7624519 -0.406294E-06 0.414E-03 1.30 2.8 T 7 -132.7624519 -0.382534E-07 0.239E-03 1.30 4.9 T 8 -132.7624520 -0.425430E-07 0.137E-03 1.30 8.5 T 9 -132.7624520 -0.133022E-08 0.111E-03 1.30 10.5 T 10 -132.7624520 -0.115128E-08 0.101E-03 1.30 11.5 T 11 -132.7624520 -0.191002E-07 0.446E-04 1.30 26.2 T 12 -132.7624520 -0.409216E-09 0.235E-04 1.30 49.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.028 sec * total energy : -131.0634979 Eh change -0.1143754E-03 Eh gradient norm : 0.0047525 Eh/α predicted -0.7589431E-04 ( -33.64%) displ. norm : 0.4485348 α lambda -0.1728014E-03 maximum displ.: 0.2381033 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -132.7623919 -0.132762E+03 0.815E-02 1.29 0.0 T 2 -132.7623778 0.140961E-04 0.933E-02 1.30 1.0 T 3 -132.7624061 -0.283180E-04 0.526E-02 1.30 1.0 T 4 -132.7624037 0.242051E-05 0.349E-02 1.29 1.0 T 5 -132.7624124 -0.875974E-05 0.944E-03 1.30 1.2 T 6 -132.7624130 -0.620190E-06 0.478E-03 1.30 2.4 T 7 -132.7624131 -0.425698E-07 0.310E-03 1.30 3.8 T 8 -132.7624132 -0.669480E-07 0.173E-03 1.30 6.7 T 9 -132.7624132 -0.153655E-07 0.135E-03 1.30 8.7 T 10 -132.7624132 -0.498844E-08 0.108E-03 1.30 10.8 T 11 -132.7624132 -0.124545E-07 0.480E-04 1.30 24.4 T 12 -132.7624132 -0.216127E-08 0.252E-04 1.30 46.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.028 sec * total energy : -131.0636502 Eh change -0.1523246E-03 Eh gradient norm : 0.0044405 Eh/α predicted -0.1037841E-03 ( -31.87%) displ. norm : 0.5573004 α lambda -0.2277963E-03 maximum displ.: 0.3003137 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -132.7622938 -0.132762E+03 0.993E-02 1.29 0.0 T 2 -132.7622765 0.172693E-04 0.114E-01 1.30 1.0 T 3 -132.7623161 -0.395490E-04 0.631E-02 1.29 1.0 T 4 -132.7623138 0.223737E-05 0.433E-02 1.29 1.0 T 5 -132.7623246 -0.108009E-04 0.116E-02 1.29 1.0 T 6 -132.7623257 -0.103950E-05 0.534E-03 1.29 2.2 T 7 -132.7623257 -0.449894E-07 0.421E-03 1.29 2.8 T 8 -132.7623258 -0.119087E-06 0.232E-03 1.29 5.0 T 9 -132.7623259 -0.292341E-07 0.184E-03 1.29 6.4 T 10 -132.7623259 -0.126934E-07 0.128E-03 1.29 9.1 T 11 -132.7623259 -0.120331E-07 0.576E-04 1.29 20.3 T 12 -132.7623259 -0.310291E-08 0.285E-04 1.29 41.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.028 sec * total energy : -131.0638533 Eh change -0.2031066E-03 Eh gradient norm : 0.0041953 Eh/α predicted -0.1492745E-03 ( -26.50%) displ. norm : 0.6444326 α lambda -0.2816393E-03 maximum displ.: 0.3510148 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -132.7619579 -0.132762E+03 0.113E-01 1.28 0.0 T 2 -132.7619372 0.206133E-04 0.130E-01 1.30 1.0 T 3 -132.7619905 -0.532736E-04 0.698E-02 1.29 1.0 T 4 -132.7619866 0.388709E-05 0.520E-02 1.28 1.0 T 5 -132.7620001 -0.135059E-04 0.141E-02 1.29 1.0 T 6 -132.7620018 -0.167088E-05 0.588E-03 1.29 2.0 T 7 -132.7620019 -0.622458E-07 0.510E-03 1.29 2.3 T 8 -132.7620020 -0.165037E-06 0.267E-03 1.29 4.4 T 9 -132.7620021 -0.384549E-07 0.207E-03 1.29 5.7 T 10 -132.7620021 -0.186435E-07 0.142E-03 1.29 8.3 T 11 -132.7620021 -0.181776E-07 0.679E-04 1.29 17.2 T 12 -132.7620021 -0.401928E-08 0.333E-04 1.29 35.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.028 sec * total energy : -131.0641060 Eh change -0.2526810E-03 Eh gradient norm : 0.0051554 Eh/α predicted -0.1993007E-03 ( -21.13%) displ. norm : 0.6766565 α lambda -0.3305452E-03 maximum displ.: 0.3741864 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -132.7619628 -0.132762E+03 0.119E-01 1.28 0.0 T 2 -132.7619370 0.257913E-04 0.143E-01 1.29 1.0 T 3 -132.7620059 -0.689311E-04 0.680E-02 1.29 1.0 T 4 -132.7619994 0.647807E-05 0.560E-02 1.28 1.0 T 5 -132.7620137 -0.142363E-04 0.164E-02 1.29 1.0 T 6 -132.7620159 -0.225486E-05 0.618E-03 1.29 1.9 T 7 -132.7620160 -0.921888E-07 0.532E-03 1.29 2.2 T 8 -132.7620162 -0.161469E-06 0.281E-03 1.29 4.2 T 9 -132.7620162 -0.445836E-07 0.217E-03 1.29 5.4 T 10 -132.7620162 -0.229218E-07 0.153E-03 1.29 7.7 T 11 -132.7620163 -0.239353E-07 0.739E-04 1.29 15.8 T 12 -132.7620163 -0.491218E-08 0.363E-04 1.29 32.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.028 sec * total energy : -131.0644063 Eh change -0.3003481E-03 Eh gradient norm : 0.0064204 Eh/α predicted -0.2409409E-03 ( -19.78%) displ. norm : 0.7292745 α lambda -0.4042737E-03 maximum displ.: 0.4099896 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -132.7619925 -0.132762E+03 0.131E-01 1.28 0.0 T 2 -132.7619501 0.423920E-04 0.169E-01 1.30 1.0 T 3 -132.7620533 -0.103143E-03 0.682E-02 1.29 1.0 T 4 -132.7620435 0.977665E-05 0.625E-02 1.29 1.0 T 5 -132.7620598 -0.163485E-04 0.190E-02 1.29 1.0 T 6 -132.7620629 -0.304893E-05 0.690E-03 1.29 1.7 T 7 -132.7620630 -0.125348E-06 0.566E-03 1.29 2.1 T 8 -132.7620632 -0.180615E-06 0.312E-03 1.29 3.7 T 9 -132.7620632 -0.544978E-07 0.244E-03 1.29 4.8 T 10 -132.7620633 -0.291750E-07 0.169E-03 1.29 6.9 T 11 -132.7620633 -0.299573E-07 0.784E-04 1.29 14.9 T 12 -132.7620633 -0.530829E-08 0.411E-04 1.29 28.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.028 sec * total energy : -131.0647629 Eh change -0.3565782E-03 Eh gradient norm : 0.0067649 Eh/α predicted -0.3096381E-03 ( -13.16%) displ. norm : 0.7083615 α lambda -0.4082074E-03 maximum displ.: 0.4028198 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -132.7620065 -0.132762E+03 0.131E-01 1.28 0.0 T 2 -132.7619482 0.583753E-04 0.184E-01 1.30 1.0 T 3 -132.7620737 -0.125580E-03 0.629E-02 1.30 1.0 T 4 -132.7620629 0.108519E-04 0.624E-02 1.29 1.0 T 5 -132.7620785 -0.156393E-04 0.193E-02 1.29 1.0 T 6 -132.7620818 -0.325046E-05 0.683E-03 1.30 1.7 T 7 -132.7620819 -0.126762E-06 0.523E-03 1.30 2.2 T 8 -132.7620821 -0.160219E-06 0.302E-03 1.29 3.9 T 9 -132.7620821 -0.456597E-07 0.233E-03 1.30 5.0 T 10 -132.7620821 -0.255927E-07 0.156E-03 1.30 7.5 T 11 -132.7620822 -0.241733E-07 0.723E-04 1.30 16.2 T 12 -132.7620822 -0.392248E-08 0.391E-04 1.30 29.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.028 sec * total energy : -131.0651293 Eh change -0.3664180E-03 Eh gradient norm : 0.0060486 Eh/α predicted -0.3065183E-03 ( -16.35%) displ. norm : 0.7549341 α lambda -0.4410881E-03 maximum displ.: 0.4316370 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -132.7607556 -0.132761E+03 0.145E-01 1.29 0.0 T 2 -132.7606623 0.933233E-04 0.217E-01 1.31 1.0 T 3 -132.7608439 -0.181614E-03 0.650E-02 1.30 1.0 T 4 -132.7608309 0.129639E-04 0.681E-02 1.30 1.0 T 5 -132.7608484 -0.175391E-04 0.209E-02 1.30 1.0 T 6 -132.7608526 -0.415215E-05 0.734E-03 1.30 1.6 T 7 -132.7608528 -0.156740E-06 0.524E-03 1.30 2.2 T 8 -132.7608529 -0.155912E-06 0.316E-03 1.30 3.7 T 9 -132.7608530 -0.463342E-07 0.236E-03 1.30 5.0 T 10 -132.7608530 -0.265065E-07 0.155E-03 1.30 7.5 T 11 -132.7608530 -0.222494E-07 0.739E-04 1.30 15.8 T 12 -132.7608530 -0.352449E-08 0.402E-04 1.30 29.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.028 sec * total energy : -131.0655347 Eh change -0.4053731E-03 Eh gradient norm : 0.0057909 Eh/α predicted -0.3462335E-03 ( -14.59%) displ. norm : 0.7405193 α lambda -0.5234029E-03 maximum displ.: 0.4257264 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -132.7645130 -0.132765E+03 0.153E-01 1.30 0.0 T 2 -132.7643883 0.124704E-03 0.244E-01 1.31 1.0 T 3 -132.7646199 -0.231591E-03 0.654E-02 1.31 1.0 T 4 -132.7646066 0.132499E-04 0.691E-02 1.31 1.0 T 5 -132.7646241 -0.174676E-04 0.226E-02 1.31 1.0 T 6 -132.7646293 -0.517192E-05 0.744E-03 1.31 1.6 T 7 -132.7646294 -0.154645E-06 0.525E-03 1.31 2.2 T 8 -132.7646296 -0.149498E-06 0.318E-03 1.31 3.7 T 9 -132.7646296 -0.450393E-07 0.237E-03 1.31 4.9 T 10 -132.7646296 -0.274866E-07 0.159E-03 1.31 7.4 T 11 -132.7646297 -0.235055E-07 0.799E-04 1.31 14.6 T 12 -132.7646297 -0.366435E-08 0.429E-04 1.31 27.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.028 sec * total energy : -131.0659755 Eh change -0.4408211E-03 Eh gradient norm : 0.0064300 Eh/α predicted -0.4052060E-03 ( -8.08%) displ. norm : 0.8528563 α lambda -0.5690017E-03 maximum displ.: 0.4859950 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -132.7564941 -0.132756E+03 0.170E-01 1.30 0.0 T 2 -132.7563395 0.154628E-03 0.276E-01 1.32 1.0 T 3 -132.7566271 -0.287656E-03 0.720E-02 1.32 1.0 T 4 -132.7566105 0.166591E-04 0.741E-02 1.31 1.0 T 5 -132.7566319 -0.214803E-04 0.248E-02 1.31 1.0 T 6 -132.7566383 -0.639349E-05 0.830E-03 1.31 1.4 T 7 -132.7566385 -0.191376E-06 0.579E-03 1.31 2.0 T 8 -132.7566387 -0.171590E-06 0.350E-03 1.31 3.3 T 9 -132.7566388 -0.587243E-07 0.259E-03 1.31 4.5 T 10 -132.7566388 -0.313175E-07 0.177E-03 1.31 6.6 T 11 -132.7566388 -0.328388E-07 0.939E-04 1.31 12.5 T 12 -132.7566388 -0.543608E-08 0.494E-04 1.31 23.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.028 sec * total energy : -131.0664541 Eh change -0.4785712E-03 Eh gradient norm : 0.0099587 Eh/α predicted -0.4914307E-03 ( 2.69%) displ. norm : 0.6194942 α lambda -0.7577635E-03 maximum displ.: 0.3031431 α in ANC's #1, #2, #16, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -132.7602534 -0.132760E+03 0.149E-01 1.31 0.0 T 2 -132.7601404 0.112938E-03 0.237E-01 1.31 1.0 T 3 -132.7603499 -0.209459E-03 0.679E-02 1.31 1.0 T 4 -132.7603333 0.165903E-04 0.573E-02 1.31 1.0 T 5 -132.7603547 -0.213426E-04 0.203E-02 1.31 1.0 T 6 -132.7603590 -0.430220E-05 0.640E-03 1.31 1.8 T 7 -132.7603590 -0.810241E-07 0.458E-03 1.31 2.6 T 8 -132.7603591 -0.832847E-07 0.261E-03 1.31 4.5 T 9 -132.7603592 -0.426749E-07 0.174E-03 1.31 6.7 T 10 -132.7603592 -0.123839E-07 0.121E-03 1.31 9.7 T 11 -132.7603592 -0.107685E-07 0.656E-04 1.31 17.8 T 12 -132.7603592 -0.720817E-08 0.312E-04 1.31 37.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.028 sec * total energy : -131.0669832 Eh change -0.5291059E-03 Eh gradient norm : 0.0123825 Eh/α predicted -0.5242773E-03 ( -0.91%) displ. norm : 0.6804857 α lambda -0.6427602E-03 maximum displ.: 0.3781892 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -132.7575123 -0.132758E+03 0.146E-01 1.30 0.0 T 2 -132.7573985 0.113810E-03 0.250E-01 1.32 1.0 T 3 -132.7576226 -0.224146E-03 0.591E-02 1.32 1.0 T 4 -132.7576128 0.975933E-05 0.509E-02 1.31 1.0 T 5 -132.7576270 -0.141743E-04 0.229E-02 1.31 1.0 T 6 -132.7576313 -0.429127E-05 0.657E-03 1.31 1.8 T 7 -132.7576314 -0.125545E-06 0.464E-03 1.31 2.5 T 8 -132.7576315 -0.915448E-07 0.268E-03 1.31 4.4 T 9 -132.7576316 -0.427637E-07 0.196E-03 1.31 6.0 T 10 -132.7576316 -0.133447E-07 0.128E-03 1.31 9.2 T 11 -132.7576316 -0.152298E-07 0.842E-04 1.31 13.9 T 12 -132.7576316 -0.778414E-08 0.741E-04 1.31 15.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.028 sec * total energy : -131.0675457 Eh change -0.5625568E-03 Eh gradient norm : 0.0124485 Eh/α predicted -0.4701933E-03 ( -16.42%) displ. norm : 0.5527870 α lambda -0.1243116E-02 maximum displ.: 0.2159943 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -132.7711666 -0.132771E+03 0.175E-01 1.30 0.0 T 2 -132.7710510 0.115598E-03 0.278E-01 1.31 1.0 T 3 -132.7712757 -0.224700E-03 0.734E-02 1.31 1.0 T 4 -132.7712615 0.142717E-04 0.624E-02 1.31 1.0 T 5 -132.7712813 -0.198584E-04 0.227E-02 1.31 1.0 T 6 -132.7712863 -0.497234E-05 0.716E-03 1.31 1.6 T 7 -132.7712865 -0.199648E-06 0.469E-03 1.31 2.5 T 8 -132.7712866 -0.138008E-06 0.306E-03 1.31 3.8 T 9 -132.7712867 -0.657208E-07 0.247E-03 1.31 4.7 T 10 -132.7712867 -0.217555E-07 0.180E-03 1.31 6.5 T 11 -132.7712867 -0.272748E-07 0.102E-03 1.31 11.5 T 12 -132.7712868 -0.111471E-07 0.590E-04 1.31 19.8 T 13 -132.7712868 -0.180509E-08 0.356E-04 1.31 32.8 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.028 sec * total energy : -131.0681332 Eh change -0.5874398E-03 Eh gradient norm : 0.0142652 Eh/α predicted -0.8114807E-03 ( 38.14%) displ. norm : 0.7110780 α lambda -0.1098778E-02 maximum displ.: 0.3865064 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -132.7644503 -0.132764E+03 0.147E-01 1.30 0.0 T 2 -132.7643427 0.107629E-03 0.250E-01 1.33 1.0 T 3 -132.7645826 -0.239964E-03 0.597E-02 1.32 1.0 T 4 -132.7645756 0.701562E-05 0.539E-02 1.31 1.0 T 5 -132.7645870 -0.113580E-04 0.241E-02 1.31 1.0 T 6 -132.7645926 -0.559031E-05 0.679E-03 1.32 1.7 T 7 -132.7645927 -0.176104E-06 0.466E-03 1.32 2.5 T 8 -132.7645928 -0.626428E-07 0.269E-03 1.32 4.4 T 9 -132.7645929 -0.590992E-07 0.188E-03 1.32 6.2 T 10 -132.7645929 -0.136794E-07 0.136E-03 1.32 8.6 T 11 -132.7645929 -0.916688E-08 0.116E-03 1.32 10.1 T 12 -132.7645929 -0.126968E-07 0.610E-04 1.32 19.2 T 13 -132.7645929 -0.286215E-08 0.227E-04 1.32 51.6 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.028 sec * total energy : -131.0689930 Eh change -0.8597795E-03 Eh gradient norm : 0.0137672 Eh/α predicted -0.8271735E-03 ( -3.79%) displ. norm : 0.5923681 α lambda -0.9695283E-03 maximum displ.: 0.3041332 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -132.7588586 -0.132759E+03 0.121E-01 1.31 0.0 T 2 -132.7587906 0.679337E-04 0.197E-01 1.33 1.0 T 3 -132.7589306 -0.140000E-03 0.520E-02 1.32 1.0 T 4 -132.7589218 0.884406E-05 0.469E-02 1.32 1.0 T 5 -132.7589334 -0.115602E-04 0.173E-02 1.32 1.0 T 6 -132.7589363 -0.298244E-05 0.538E-03 1.32 2.2 T 7 -132.7589364 -0.107448E-06 0.438E-03 1.32 2.7 T 8 -132.7589365 -0.614426E-07 0.228E-03 1.32 5.1 T 9 -132.7589366 -0.454098E-07 0.166E-03 1.32 7.0 T 10 -132.7589366 -0.136379E-07 0.124E-03 1.32 9.5 T 11 -132.7589366 -0.886965E-08 0.105E-03 1.32 11.2 T 12 -132.7589366 -0.159644E-07 0.568E-04 1.32 20.6 T 13 -132.7589366 -0.153639E-08 0.265E-04 1.32 44.1 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.028 sec * total energy : -131.0697129 Eh change -0.7199378E-03 Eh gradient norm : 0.0168326 Eh/α predicted -0.6548687E-03 ( -9.04%) displ. norm : 0.5083811 α lambda -0.1006256E-02 maximum displ.: 0.2302211 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -132.7615615 -0.132762E+03 0.105E-01 1.31 0.0 T 2 -132.7615225 0.390234E-04 0.164E-01 1.32 1.0 T 3 -132.7616117 -0.891549E-04 0.469E-02 1.32 1.0 T 4 -132.7616044 0.724148E-05 0.355E-02 1.32 1.0 T 5 -132.7616146 -0.101913E-04 0.134E-02 1.32 1.0 T 6 -132.7616161 -0.144780E-05 0.443E-03 1.32 2.6 T 7 -132.7616161 -0.946053E-07 0.330E-03 1.32 3.6 T 8 -132.7616162 -0.396510E-07 0.206E-03 1.32 5.7 T 9 -132.7616162 -0.308334E-07 0.142E-03 1.32 8.2 T 10 -132.7616162 -0.941679E-08 0.106E-03 1.32 11.0 T 11 -132.7616162 -0.820668E-08 0.708E-04 1.32 16.5 T 12 -132.7616162 -0.692219E-08 0.564E-04 1.32 20.8 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.028 sec * total energy : -131.0704220 Eh change -0.7090569E-03 Eh gradient norm : 0.0158637 Eh/α predicted -0.6331604E-03 ( -10.70%) displ. norm : 0.5836406 α lambda -0.1199446E-02 maximum displ.: 0.2648623 α in ANC's #1, #2, #3, ... * RMSD in coord.: 1.2360816 α energy gain -0.7572974E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0025414254377012E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010205 0.010244 0.010446 0.010629 0.010738 0.010917 0.011090 0.011507 0.011578 0.011781 0.012244 Highest eigenvalues 2.136276 2.251737 2.292599 2.292853 2.400155 2.451716 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -132.7652267 -0.132765E+03 0.126E-01 1.32 0.0 T 2 -132.7651720 0.547435E-04 0.191E-01 1.33 1.0 T 3 -132.7652844 -0.112349E-03 0.564E-02 1.32 1.0 T 4 -132.7652792 0.514566E-05 0.484E-02 1.32 1.0 T 5 -132.7652883 -0.906134E-05 0.140E-02 1.32 1.0 T 6 -132.7652901 -0.182831E-05 0.433E-03 1.32 2.7 T 7 -132.7652902 -0.852500E-07 0.336E-03 1.32 3.5 T 8 -132.7652902 -0.636986E-07 0.184E-03 1.32 6.4 T 9 -132.7652903 -0.166006E-07 0.125E-03 1.32 9.4 T 10 -132.7652903 -0.571873E-08 0.860E-04 1.32 13.6 T 11 -132.7652903 -0.518926E-08 0.662E-04 1.32 17.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.028 sec * total energy : -131.0713578 Eh change -0.9358831E-03 Eh gradient norm : 0.0136182 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1725135 α lambda -0.8559796E-03 maximum displ.: 0.0667199 α in ANC's #29, #28, #20, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -132.7686877 -0.132769E+03 0.105E-01 1.33 0.0 T 2 -132.7686924 -0.462307E-05 0.106E-01 1.33 1.0 T 3 -132.7687193 -0.269733E-04 0.716E-02 1.33 1.0 T 4 -132.7687274 -0.807648E-05 0.362E-02 1.33 1.0 T 5 -132.7687329 -0.554222E-05 0.748E-03 1.33 1.6 T 6 -132.7687334 -0.434850E-06 0.482E-03 1.33 2.4 T 7 -132.7687334 -0.300651E-07 0.262E-03 1.33 4.5 T 8 -132.7687335 -0.476859E-07 0.136E-03 1.33 8.6 T 9 -132.7687335 -0.131839E-07 0.116E-03 1.33 10.1 T 10 -132.7687335 -0.648492E-08 0.880E-04 1.33 13.3 T 11 -132.7687335 -0.678116E-08 0.439E-04 1.33 26.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.028 sec * total energy : -131.0715674 Eh change -0.2095364E-03 Eh gradient norm : 0.0133128 Eh/α predicted -0.4407309E-03 ( 110.34%) displ. norm : 0.3227453 α lambda -0.1656193E-02 maximum displ.: 0.1273788 α in ANC's #20, #28, #25, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -132.7774454 -0.132777E+03 0.152E-01 1.33 0.0 T 2 -132.7774091 0.363225E-04 0.150E-01 1.32 1.0 T 3 -132.7775192 -0.110135E-03 0.102E-01 1.33 1.0 T 4 -132.7775331 -0.138928E-04 0.671E-02 1.33 1.0 T 5 -132.7775524 -0.192473E-04 0.157E-02 1.33 1.0 T 6 -132.7775539 -0.157141E-05 0.690E-03 1.33 1.7 T 7 -132.7775540 -0.601468E-07 0.441E-03 1.33 2.7 T 8 -132.7775542 -0.159719E-06 0.334E-03 1.33 3.5 T 9 -132.7775542 -0.459977E-07 0.201E-03 1.33 5.8 T 10 -132.7775542 -0.221187E-07 0.145E-03 1.33 8.1 T 11 -132.7775542 -0.980040E-08 0.112E-03 1.33 10.4 T 12 -132.7775543 -0.287620E-07 0.468E-04 1.33 25.0 T 13 -132.7775543 -0.519205E-08 0.335E-04 1.33 35.0 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.028 sec * total energy : -131.0722684 Eh change -0.7009745E-03 Eh gradient norm : 0.0163811 Eh/α predicted -0.9143553E-03 ( 30.44%) displ. norm : 0.2245260 α lambda -0.7719156E-03 maximum displ.: 0.0970042 α in ANC's #20, #18, #28, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -132.7745518 -0.132775E+03 0.483E-02 1.33 0.0 T 2 -132.7745492 0.264600E-05 0.481E-02 1.33 1.0 T 3 -132.7745595 -0.103745E-04 0.259E-02 1.33 1.0 T 4 -132.7745587 0.843969E-06 0.139E-02 1.33 1.0 T 5 -132.7745609 -0.221299E-05 0.297E-03 1.33 3.9 T 6 -132.7745610 -0.132154E-06 0.186E-03 1.33 6.3 T 7 -132.7745610 -0.988098E-08 0.136E-03 1.33 8.6 T 8 -132.7745610 -0.422554E-08 0.829E-04 1.33 14.1 T 9 -132.7745610 -0.536446E-08 0.609E-04 1.33 19.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -131.0729329 Eh change -0.6645396E-03 Eh gradient norm : 0.0097011 Eh/α predicted -0.4054173E-03 ( -38.99%) displ. norm : 0.6653386 α lambda -0.1686185E-02 maximum displ.: 0.2707984 α in ANC's #20, #28, #18, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -132.7649740 -0.132765E+03 0.114E-01 1.35 0.0 T 2 -132.7649869 -0.128740E-04 0.917E-02 1.34 1.0 T 3 -132.7649948 -0.789936E-05 0.831E-02 1.34 1.0 T 4 -132.7649997 -0.489077E-05 0.431E-02 1.35 1.0 T 5 -132.7650127 -0.130260E-04 0.121E-02 1.34 1.0 T 6 -132.7650145 -0.173049E-05 0.493E-03 1.34 2.4 T 7 -132.7650146 -0.142285E-06 0.317E-03 1.34 3.7 T 8 -132.7650146 -0.229985E-07 0.223E-03 1.34 5.2 T 9 -132.7650147 -0.478986E-07 0.164E-03 1.34 7.2 T 10 -132.7650147 -0.108102E-07 0.113E-03 1.34 10.4 T 11 -132.7650147 -0.123563E-07 0.771E-04 1.34 15.2 T 12 -132.7650147 -0.645332E-08 0.433E-04 1.34 27.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.028 sec * total energy : -131.0739403 Eh change -0.1007359E-02 Eh gradient norm : 0.0153816 Eh/α predicted -0.1216314E-02 ( 20.74%) displ. norm : 0.2340437 α lambda -0.6109433E-03 maximum displ.: 0.0849415 α in ANC's #3, #19, #20, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -132.7659422 -0.132766E+03 0.437E-02 1.35 0.0 T 2 -132.7659398 0.238719E-05 0.440E-02 1.35 1.0 T 3 -132.7659430 -0.322015E-05 0.312E-02 1.35 1.0 T 4 -132.7659445 -0.142698E-05 0.123E-02 1.35 1.0 T 5 -132.7659451 -0.634029E-06 0.271E-03 1.35 4.3 T 6 -132.7659451 -0.403057E-07 0.125E-03 1.35 9.4 T 7 -132.7659451 -0.831506E-08 0.112E-03 1.35 10.5 T 8 -132.7659451 -0.271973E-08 0.726E-04 1.35 16.1 T 9 -132.7659451 -0.382525E-08 0.491E-04 1.35 23.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -131.0744576 Eh change -0.5173117E-03 Eh gradient norm : 0.0138720 Eh/α predicted -0.3222061E-03 ( -37.72%) displ. norm : 0.4619409 α lambda -0.1329804E-02 maximum displ.: 0.1888484 α in ANC's #3, #19, #25, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -132.7724058 -0.132772E+03 0.103E-01 1.36 0.0 T 2 -132.7723611 0.446722E-04 0.148E-01 1.36 1.0 T 3 -132.7724279 -0.667571E-04 0.515E-02 1.36 1.0 T 4 -132.7724224 0.552243E-05 0.351E-02 1.36 1.0 T 5 -132.7724311 -0.877234E-05 0.925E-03 1.36 1.3 T 6 -132.7724317 -0.537552E-06 0.395E-03 1.36 3.0 T 7 -132.7724318 -0.140294E-06 0.216E-03 1.36 5.4 T 8 -132.7724318 -0.201993E-07 0.138E-03 1.36 8.5 T 9 -132.7724319 -0.176408E-07 0.963E-04 1.36 12.2 T 10 -132.7724319 -0.291152E-09 0.862E-04 1.36 13.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.028 sec * total energy : -131.0753979 Eh change -0.9402955E-03 Eh gradient norm : 0.0066837 Eh/α predicted -0.8067891E-03 ( -14.20%) displ. norm : 0.7144929 α lambda -0.1033688E-02 maximum displ.: 0.2539936 α in ANC's #3, #28, #25, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -132.7672213 -0.132767E+03 0.120E-01 1.37 0.0 T 2 -132.7672005 0.208018E-04 0.115E-01 1.37 1.0 T 3 -132.7672382 -0.377101E-04 0.870E-02 1.37 1.0 T 4 -132.7672380 0.182208E-06 0.521E-02 1.38 1.0 T 5 -132.7672572 -0.192296E-04 0.103E-02 1.37 1.1 T 6 -132.7672583 -0.103676E-05 0.594E-03 1.37 2.0 T 7 -132.7672584 -0.151685E-06 0.278E-03 1.37 4.2 T 8 -132.7672584 -0.133718E-07 0.206E-03 1.37 5.7 T 9 -132.7672585 -0.517715E-07 0.128E-03 1.37 9.1 T 10 -132.7672585 -0.522772E-08 0.968E-04 1.37 12.1 T 11 -132.7672585 -0.569088E-08 0.766E-04 1.37 15.3 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.028 sec * total energy : -131.0758329 Eh change -0.4349955E-03 Eh gradient norm : 0.0149331 Eh/α predicted -0.7806934E-03 ( 79.47%) displ. norm : 0.1674470 α lambda -0.6938892E-03 maximum displ.: 0.0845892 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -132.7753319 -0.132775E+03 0.461E-02 1.37 0.0 T 2 -132.7753242 0.765691E-05 0.639E-02 1.37 1.0 T 3 -132.7753433 -0.190360E-04 0.237E-02 1.37 1.0 T 4 -132.7753399 0.337536E-05 0.175E-02 1.37 1.0 T 5 -132.7753441 -0.418277E-05 0.557E-03 1.37 2.1 T 6 -132.7753443 -0.186517E-06 0.318E-03 1.37 3.7 T 7 -132.7753443 -0.641992E-07 0.120E-03 1.37 9.7 T 8 -132.7753443 -0.306085E-08 0.810E-04 1.37 14.5 T 9 -132.7753443 -0.930925E-08 0.527E-04 1.37 22.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -131.0762592 Eh change -0.4263543E-03 Eh gradient norm : 0.0054398 Eh/α predicted -0.3566728E-03 ( -16.34%) displ. norm : 0.3685539 α lambda -0.3084798E-03 maximum displ.: 0.1769600 α in ANC's #3, #2, #25, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -132.7759967 -0.132776E+03 0.615E-02 1.38 0.0 T 2 -132.7759888 0.791254E-05 0.668E-02 1.38 1.0 T 3 -132.7759997 -0.109247E-04 0.407E-02 1.38 1.0 T 4 -132.7760006 -0.856559E-06 0.220E-02 1.38 1.0 T 5 -132.7760030 -0.245996E-05 0.436E-03 1.38 2.7 T 6 -132.7760031 -0.113835E-06 0.264E-03 1.38 4.4 T 7 -132.7760032 -0.483284E-07 0.207E-03 1.38 5.7 T 8 -132.7760032 -0.117679E-07 0.101E-03 1.38 11.5 T 9 -132.7760032 -0.947355E-08 0.774E-04 1.38 15.1 T 10 -132.7760032 -0.441034E-08 0.680E-04 1.38 17.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.028 sec * total energy : -131.0764896 Eh change -0.2304200E-03 Eh gradient norm : 0.0043993 Eh/α predicted -0.1751948E-03 ( -23.97%) displ. norm : 0.3658347 α lambda -0.2349469E-03 maximum displ.: 0.1860254 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -132.7761394 -0.132776E+03 0.641E-02 1.38 0.0 T 2 -132.7761330 0.646412E-05 0.600E-02 1.38 1.0 T 3 -132.7761423 -0.932060E-05 0.401E-02 1.38 1.0 T 4 -132.7761434 -0.111033E-05 0.286E-02 1.38 1.0 T 5 -132.7761465 -0.305876E-05 0.603E-03 1.38 1.9 T 6 -132.7761466 -0.164087E-06 0.341E-03 1.38 3.4 T 7 -132.7761467 -0.167384E-07 0.216E-03 1.38 5.4 T 8 -132.7761467 -0.328615E-07 0.120E-03 1.38 9.7 T 9 -132.7761467 -0.735145E-08 0.976E-04 1.38 12.0 T 10 -132.7761467 -0.368073E-08 0.643E-04 1.38 18.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.028 sec * total energy : -131.0766621 Eh change -0.1724279E-03 Eh gradient norm : 0.0032748 Eh/α predicted -0.1331963E-03 ( -22.75%) displ. norm : 0.2956631 α lambda -0.1676973E-03 maximum displ.: 0.1569533 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -132.7766101 -0.132777E+03 0.576E-02 1.39 0.0 T 2 -132.7765991 0.110364E-04 0.652E-02 1.39 1.0 T 3 -132.7766166 -0.175376E-04 0.306E-02 1.39 1.0 T 4 -132.7766147 0.189394E-05 0.264E-02 1.38 1.0 T 5 -132.7766184 -0.366375E-05 0.579E-03 1.38 2.0 T 6 -132.7766186 -0.179368E-06 0.282E-03 1.39 4.1 T 7 -132.7766186 -0.245961E-07 0.181E-03 1.38 6.5 T 8 -132.7766186 -0.316369E-07 0.125E-03 1.39 9.4 T 9 -132.7766186 -0.520450E-08 0.960E-04 1.39 12.2 T 10 -132.7766186 -0.568559E-08 0.648E-04 1.39 18.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.028 sec * total energy : -131.0767837 Eh change -0.1216053E-03 Eh gradient norm : 0.0047039 Eh/α predicted -0.9118123E-04 ( -25.02%) displ. norm : 0.3171839 α lambda -0.1635927E-03 maximum displ.: 0.1745307 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -132.7763769 -0.132776E+03 0.630E-02 1.39 0.0 T 2 -132.7763657 0.112464E-04 0.707E-02 1.39 1.0 T 3 -132.7763854 -0.197103E-04 0.335E-02 1.39 1.0 T 4 -132.7763831 0.227938E-05 0.290E-02 1.39 1.0 T 5 -132.7763875 -0.435762E-05 0.656E-03 1.39 1.8 T 6 -132.7763877 -0.258507E-06 0.313E-03 1.39 3.7 T 7 -132.7763878 -0.230942E-07 0.197E-03 1.39 5.9 T 8 -132.7763878 -0.477081E-07 0.135E-03 1.39 8.7 T 9 -132.7763878 -0.758473E-08 0.109E-03 1.39 10.7 T 10 -132.7763878 -0.501407E-08 0.606E-04 1.39 19.3 T 11 -132.7763878 -0.357255E-08 0.317E-04 1.39 37.0 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.028 sec * total energy : -131.0768979 Eh change -0.1142681E-03 Eh gradient norm : 0.0056816 Eh/α predicted -0.9002789E-04 ( -21.21%) displ. norm : 0.2900920 α lambda -0.1671072E-03 maximum displ.: 0.1592325 α in ANC's #3, #2, #8, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -132.7763287 -0.132776E+03 0.593E-02 1.39 0.0 T 2 -132.7763205 0.815710E-05 0.694E-02 1.39 1.0 T 3 -132.7763396 -0.190845E-04 0.320E-02 1.39 1.0 T 4 -132.7763372 0.239385E-05 0.270E-02 1.39 1.0 T 5 -132.7763413 -0.410001E-05 0.724E-03 1.39 1.6 T 6 -132.7763418 -0.471323E-06 0.283E-03 1.39 4.1 T 7 -132.7763418 -0.165774E-07 0.200E-03 1.39 5.8 T 8 -132.7763419 -0.523238E-07 0.122E-03 1.39 9.6 T 9 -132.7763419 -0.111654E-07 0.106E-03 1.39 11.1 T 10 -132.7763419 -0.307756E-08 0.646E-04 1.39 18.1 T 11 -132.7763419 -0.332034E-08 0.308E-04 1.39 38.0 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.028 sec * total energy : -131.0770201 Eh change -0.1221266E-03 Eh gradient norm : 0.0042542 Eh/α predicted -0.9058546E-04 ( -25.83%) displ. norm : 0.2765983 α lambda -0.1480568E-03 maximum displ.: 0.1583266 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -132.7759970 -0.132776E+03 0.537E-02 1.39 0.0 T 2 -132.7759921 0.490565E-05 0.689E-02 1.40 1.0 T 3 -132.7760074 -0.152783E-04 0.286E-02 1.40 1.0 T 4 -132.7760061 0.132458E-05 0.214E-02 1.39 1.0 T 5 -132.7760087 -0.257947E-05 0.689E-03 1.39 1.7 T 6 -132.7760091 -0.409080E-06 0.274E-03 1.39 4.3 T 7 -132.7760091 -0.184291E-07 0.182E-03 1.39 6.4 T 8 -132.7760091 -0.299536E-07 0.101E-03 1.39 11.6 T 9 -132.7760091 -0.565365E-08 0.800E-04 1.39 14.6 T 10 -132.7760091 -0.592007E-08 0.768E-04 1.39 15.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.028 sec * total energy : -131.0771349 Eh change -0.1147972E-03 Eh gradient norm : 0.0031638 Eh/α predicted -0.7969302E-04 ( -30.58%) displ. norm : 0.2618873 α lambda -0.1349734E-03 maximum displ.: 0.1509246 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -132.7759377 -0.132776E+03 0.499E-02 1.39 0.0 T 2 -132.7759366 0.112826E-05 0.638E-02 1.40 1.0 T 3 -132.7759496 -0.129507E-04 0.269E-02 1.40 1.0 T 4 -132.7759486 0.953152E-06 0.184E-02 1.39 1.0 T 5 -132.7759507 -0.208510E-05 0.690E-03 1.40 1.7 T 6 -132.7759511 -0.413698E-06 0.257E-03 1.40 4.6 T 7 -132.7759511 -0.271321E-07 0.164E-03 1.40 7.1 T 8 -132.7759512 -0.180971E-07 0.113E-03 1.40 10.4 T 9 -132.7759512 -0.900164E-08 0.856E-04 1.40 13.7 T 10 -132.7759512 -0.251364E-08 0.582E-04 1.40 20.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.028 sec * total energy : -131.0772375 Eh change -0.1026554E-03 Eh gradient norm : 0.0030394 Eh/α predicted -0.7211606E-04 ( -29.75%) displ. norm : 0.2452620 α lambda -0.1059110E-03 maximum displ.: 0.1462221 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -132.7756849 -0.132776E+03 0.472E-02 1.40 0.0 T 2 -132.7756830 0.195406E-05 0.593E-02 1.40 1.0 T 3 -132.7756942 -0.112626E-04 0.254E-02 1.40 1.0 T 4 -132.7756931 0.115074E-05 0.178E-02 1.40 1.0 T 5 -132.7756950 -0.194253E-05 0.724E-03 1.40 1.6 T 6 -132.7756955 -0.451148E-06 0.227E-03 1.40 5.1 T 7 -132.7756955 -0.173492E-07 0.143E-03 1.40 8.2 T 8 -132.7756955 -0.123442E-07 0.101E-03 1.40 11.6 T 9 -132.7756955 -0.623572E-08 0.851E-04 1.40 13.7 T 10 -132.7756955 -0.255847E-08 0.525E-04 1.40 22.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.028 sec * total energy : -131.0773207 Eh change -0.8318104E-04 Eh gradient norm : 0.0034971 Eh/α predicted -0.5614308E-04 ( -32.50%) displ. norm : 0.2491660 α lambda -0.9630242E-04 maximum displ.: 0.1518673 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -132.7759263 -0.132776E+03 0.460E-02 1.40 0.0 T 2 -132.7759248 0.151930E-05 0.522E-02 1.41 1.0 T 3 -132.7759330 -0.814851E-05 0.268E-02 1.40 1.0 T 4 -132.7759320 0.929838E-06 0.172E-02 1.40 1.0 T 5 -132.7759339 -0.188833E-05 0.672E-03 1.40 1.7 T 6 -132.7759343 -0.370309E-06 0.211E-03 1.40 5.5 T 7 -132.7759343 -0.206960E-07 0.144E-03 1.40 8.1 T 8 -132.7759343 -0.104419E-07 0.930E-04 1.40 12.6 T 9 -132.7759343 -0.445036E-08 0.847E-04 1.40 13.8 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.028 sec * total energy : -131.0773976 Eh change -0.7691790E-04 Eh gradient norm : 0.0030528 Eh/α predicted -0.5114474E-04 ( -33.51%) displ. norm : 0.2703910 α lambda -0.8963575E-04 maximum displ.: 0.1680415 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -132.7761044 -0.132776E+03 0.454E-02 1.40 0.0 T 2 -132.7761025 0.192699E-05 0.465E-02 1.41 1.0 T 3 -132.7761082 -0.573696E-05 0.302E-02 1.41 1.0 T 4 -132.7761078 0.418742E-06 0.153E-02 1.40 1.0 T 5 -132.7761099 -0.205030E-05 0.591E-03 1.41 2.0 T 6 -132.7761101 -0.254797E-06 0.224E-03 1.41 5.2 T 7 -132.7761102 -0.205117E-07 0.159E-03 1.41 7.4 T 8 -132.7761102 -0.193980E-07 0.104E-03 1.41 11.3 T 9 -132.7761102 -0.542306E-08 0.910E-04 1.41 12.9 T 10 -132.7761102 -0.304510E-08 0.473E-04 1.41 24.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.028 sec * total energy : -131.0774691 Eh change -0.7149185E-04 Eh gradient norm : 0.0021620 Eh/α predicted -0.4809499E-04 ( -32.73%) displ. norm : 0.2840128 α lambda -0.8027325E-04 maximum displ.: 0.1788970 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -132.7767699 -0.132777E+03 0.424E-02 1.41 0.0 T 2 -132.7767689 0.979201E-06 0.398E-02 1.41 1.0 T 3 -132.7767714 -0.241230E-05 0.324E-02 1.41 1.0 T 4 -132.7767723 -0.905263E-06 0.114E-02 1.41 1.0 T 5 -132.7767736 -0.138514E-05 0.428E-03 1.41 2.7 T 6 -132.7767737 -0.854608E-07 0.220E-03 1.41 5.3 T 7 -132.7767738 -0.356287E-07 0.155E-03 1.41 7.6 T 8 -132.7767738 -0.117017E-07 0.983E-04 1.41 11.9 T 9 -132.7767738 -0.397503E-08 0.816E-04 1.41 14.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -131.0775352 Eh change -0.6612058E-04 Eh gradient norm : 0.0020427 Eh/α predicted -0.4337906E-04 ( -34.39%) displ. norm : 0.3382193 α lambda -0.8720406E-04 maximum displ.: 0.2121318 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -132.7771506 -0.132777E+03 0.485E-02 1.41 0.0 T 2 -132.7771474 0.318328E-05 0.498E-02 1.41 1.0 T 3 -132.7771531 -0.569712E-05 0.343E-02 1.41 1.0 T 4 -132.7771537 -0.550541E-06 0.146E-02 1.41 1.0 T 5 -132.7771557 -0.206071E-05 0.454E-03 1.41 2.6 T 6 -132.7771558 -0.114761E-06 0.245E-03 1.41 4.8 T 7 -132.7771559 -0.342388E-07 0.197E-03 1.41 5.9 T 8 -132.7771559 -0.183642E-07 0.117E-03 1.41 10.0 T 9 -132.7771559 -0.608142E-08 0.888E-04 1.41 13.2 T 10 -132.7771559 -0.700243E-08 0.583E-04 1.41 20.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.028 sec * total energy : -131.0776162 Eh change -0.8099110E-04 Eh gradient norm : 0.0029656 Eh/α predicted -0.4859423E-04 ( -40.00%) displ. norm : 0.6379419 α lambda -0.1908499E-03 maximum displ.: 0.3978291 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -132.7779727 -0.132778E+03 0.917E-02 1.41 0.0 T 2 -132.7779566 0.160726E-04 0.932E-02 1.42 1.0 T 3 -132.7779889 -0.322785E-04 0.630E-02 1.42 1.0 T 4 -132.7779839 0.492019E-05 0.324E-02 1.42 1.0 T 5 -132.7779985 -0.145242E-04 0.107E-02 1.42 1.1 T 6 -132.7779992 -0.766828E-06 0.521E-03 1.42 2.2 T 7 -132.7779992 -0.129581E-07 0.407E-03 1.42 2.9 T 8 -132.7779994 -0.127742E-06 0.207E-03 1.42 5.7 T 9 -132.7779994 -0.209088E-07 0.162E-03 1.42 7.2 T 10 -132.7779994 -0.806722E-08 0.124E-03 1.42 9.4 T 11 -132.7779994 -0.263005E-07 0.429E-04 1.42 27.3 T 12 -132.7779994 -0.348206E-08 0.155E-04 1.42 75.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.028 sec * total energy : -131.0777532 Eh change -0.1370215E-03 Eh gradient norm : 0.0053180 Eh/α predicted -0.1342616E-03 ( -2.01%) displ. norm : 0.1298961 α lambda -0.7487336E-04 maximum displ.: 0.0813851 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -132.7783903 -0.132778E+03 0.250E-02 1.42 0.0 T 2 -132.7783881 0.220541E-05 0.320E-02 1.42 1.0 T 3 -132.7783920 -0.386511E-05 0.137E-02 1.42 1.0 T 4 -132.7783915 0.502552E-06 0.104E-02 1.42 1.1 T 5 -132.7783923 -0.849585E-06 0.211E-03 1.42 5.5 T 6 -132.7783924 -0.582063E-07 0.133E-03 1.42 8.8 T 7 -132.7783924 -0.464473E-08 0.851E-04 1.42 13.8 T 8 -132.7783924 -0.614787E-08 0.503E-04 1.42 23.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.0778139 Eh change -0.6068569E-04 Eh gradient norm : 0.0043515 Eh/α predicted -0.3806983E-04 ( -37.27%) displ. norm : 0.3529070 α lambda -0.1349442E-03 maximum displ.: 0.2266902 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -132.7780364 -0.132778E+03 0.593E-02 1.42 0.0 T 2 -132.7780248 0.116004E-04 0.753E-02 1.42 1.0 T 3 -132.7780408 -0.159315E-04 0.338E-02 1.42 1.0 T 4 -132.7780410 -0.270337E-06 0.190E-02 1.42 1.0 T 5 -132.7780428 -0.181167E-05 0.400E-03 1.42 2.9 T 6 -132.7780429 -0.569288E-07 0.299E-03 1.42 3.9 T 7 -132.7780430 -0.874128E-07 0.184E-03 1.42 6.4 T 8 -132.7780430 -0.168185E-07 0.134E-03 1.42 8.8 T 9 -132.7780430 -0.102337E-07 0.111E-03 1.42 10.5 T 10 -132.7780430 -0.503604E-08 0.475E-04 1.42 24.6 T 11 -132.7780430 -0.333574E-08 0.140E-04 1.42 83.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.028 sec * total energy : -131.0779111 Eh change -0.9721069E-04 Eh gradient norm : 0.0029785 Eh/α predicted -0.7587760E-04 ( -21.95%) displ. norm : 0.3875868 α lambda -0.8440812E-04 maximum displ.: 0.2505267 α in ANC's #3, #2, #1, ... * RMSD in coord.: 0.7703861 α energy gain -0.7489170E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0032439502610796E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010208 0.010244 0.010474 0.010632 0.010747 0.011013 0.011113 0.011482 0.011550 0.011761 0.012433 Highest eigenvalues 2.121603 2.274763 2.290349 2.302528 2.440021 2.455786 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -132.7779453 -0.132778E+03 0.592E-02 1.42 0.0 T 2 -132.7779382 0.709558E-05 0.631E-02 1.42 1.0 T 3 -132.7779480 -0.976492E-05 0.393E-02 1.42 1.0 T 4 -132.7779483 -0.345084E-06 0.178E-02 1.42 1.0 T 5 -132.7779514 -0.308306E-05 0.472E-03 1.42 2.5 T 6 -132.7779515 -0.100843E-06 0.341E-03 1.42 3.4 T 7 -132.7779516 -0.560391E-07 0.230E-03 1.42 5.1 T 8 -132.7779516 -0.362851E-07 0.134E-03 1.42 8.7 T 9 -132.7779516 -0.828209E-08 0.108E-03 1.42 10.8 T 10 -132.7779516 -0.600366E-08 0.752E-04 1.42 15.6 T 11 -132.7779516 -0.602103E-08 0.210E-04 1.42 55.7 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.028 sec * total energy : -131.0779754 Eh change -0.6427877E-04 Eh gradient norm : 0.0030128 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0349003 α lambda -0.3351404E-04 maximum displ.: 0.0136247 α in ANC's #8, #3, #1, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -132.7781024 -0.132778E+03 0.130E-02 1.41 0.0 T 2 -132.7781018 0.612508E-06 0.187E-02 1.42 1.0 T 3 -132.7781032 -0.137795E-05 0.647E-03 1.42 1.8 T 4 -132.7781032 -0.716255E-09 0.572E-03 1.42 2.0 T 5 -132.7781032 -0.743940E-07 0.129E-03 1.42 9.1 T 6 -132.7781033 -0.224794E-07 0.572E-04 1.42 20.5 T 7 -132.7781033 -0.148603E-08 0.336E-04 1.42 34.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.028 sec * total energy : -131.0779998 Eh change -0.2436378E-04 Eh gradient norm : 0.0013666 Eh/α predicted -0.1678781E-04 ( -31.10%) displ. norm : 0.1292758 α lambda -0.4340163E-04 maximum displ.: 0.0534978 α in ANC's #8, #3, #16, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -132.7780298 -0.132778E+03 0.414E-02 1.41 0.0 T 2 -132.7780245 0.527481E-05 0.538E-02 1.41 1.0 T 3 -132.7780339 -0.944036E-05 0.208E-02 1.41 1.0 T 4 -132.7780340 -0.655607E-07 0.203E-02 1.41 1.0 T 5 -132.7780348 -0.762191E-06 0.433E-03 1.41 2.7 T 6 -132.7780349 -0.131905E-06 0.169E-03 1.41 6.9 T 7 -132.7780349 -0.235147E-08 0.960E-04 1.41 12.2 T 8 -132.7780349 -0.709036E-08 0.633E-04 1.41 18.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.0780273 Eh change -0.2753762E-04 Eh gradient norm : 0.0030418 Eh/α predicted -0.2186326E-04 ( -20.61%) displ. norm : 0.0626091 α lambda -0.3012950E-04 maximum displ.: 0.0232928 α in ANC's #3, #8, #29, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -132.7780053 -0.132778E+03 0.215E-02 1.41 0.0 T 2 -132.7780057 -0.354136E-06 0.198E-02 1.41 1.0 T 3 -132.7780066 -0.921013E-06 0.128E-02 1.41 1.0 T 4 -132.7780068 -0.223763E-06 0.347E-03 1.41 3.4 T 5 -132.7780070 -0.184554E-06 0.226E-03 1.41 5.2 T 6 -132.7780070 -0.177827E-07 0.827E-04 1.41 14.2 T 7 -132.7780070 -0.155774E-08 0.685E-04 1.41 17.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.028 sec * total energy : -131.0780320 Eh change -0.4656980E-05 Eh gradient norm : 0.0035326 Eh/α predicted -0.1512443E-04 ( 224.77%) displ. norm : 0.0797777 α lambda -0.5763822E-04 maximum displ.: 0.0370474 α in ANC's #8, #3, #1, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -132.7779454 -0.132778E+03 0.290E-02 1.41 0.0 T 2 -132.7779446 0.795400E-06 0.321E-02 1.41 1.0 T 3 -132.7779470 -0.240558E-05 0.181E-02 1.41 1.0 T 4 -132.7779473 -0.314556E-06 0.812E-03 1.41 1.4 T 5 -132.7779478 -0.469467E-06 0.233E-03 1.41 5.0 T 6 -132.7779478 -0.324713E-07 0.120E-03 1.41 9.8 T 7 -132.7779478 -0.219330E-09 0.660E-04 1.41 17.7 T 8 -132.7779478 -0.473332E-08 0.368E-04 1.41 31.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -131.0780613 Eh change -0.2930140E-04 Eh gradient norm : 0.0022574 Eh/α predicted -0.2900343E-04 ( -1.02%) displ. norm : 0.0686533 α lambda -0.3120109E-04 maximum displ.: 0.0279064 α in ANC's #8, #3, #5, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -132.7782035 -0.132778E+03 0.176E-02 1.41 0.0 T 2 -132.7782034 0.840041E-07 0.184E-02 1.41 1.0 T 3 -132.7782043 -0.854122E-06 0.104E-02 1.41 1.1 T 4 -132.7782041 0.192168E-06 0.733E-03 1.41 1.6 T 5 -132.7782044 -0.365875E-06 0.175E-03 1.41 6.7 T 6 -132.7782045 -0.357508E-07 0.758E-04 1.41 15.4 T 7 -132.7782045 -0.438891E-08 0.514E-04 1.41 22.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.028 sec * total energy : -131.0780827 Eh change -0.2140433E-04 Eh gradient norm : 0.0012791 Eh/α predicted -0.1567672E-04 ( -26.76%) displ. norm : 0.2210344 α lambda -0.3148739E-04 maximum displ.: 0.0914716 α in ANC's #8, #3, #1, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -132.7781358 -0.132778E+03 0.499E-02 1.40 0.0 T 2 -132.7781362 -0.459696E-06 0.435E-02 1.40 1.0 T 3 -132.7781393 -0.306799E-05 0.292E-02 1.40 1.0 T 4 -132.7781392 0.669454E-07 0.127E-02 1.40 1.0 T 5 -132.7781407 -0.144064E-05 0.412E-03 1.40 2.8 T 6 -132.7781407 -0.633951E-07 0.289E-03 1.40 4.1 T 7 -132.7781407 -0.266765E-07 0.132E-03 1.40 8.9 T 8 -132.7781408 -0.145807E-07 0.734E-04 1.40 15.9 T 9 -132.7781408 -0.511457E-08 0.592E-04 1.40 19.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -131.0781168 Eh change -0.3417616E-04 Eh gradient norm : 0.0022818 Eh/α predicted -0.1609154E-04 ( -52.92%) displ. norm : 0.2034792 α lambda -0.3758036E-04 maximum displ.: 0.0850476 α in ANC's #3, #8, #1, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -132.7779609 -0.132778E+03 0.439E-02 1.40 0.0 T 2 -132.7779611 -0.227249E-06 0.369E-02 1.39 1.0 T 3 -132.7779626 -0.148436E-05 0.290E-02 1.40 1.0 T 4 -132.7779630 -0.390238E-06 0.173E-02 1.40 1.0 T 5 -132.7779642 -0.122127E-05 0.439E-03 1.40 2.7 T 6 -132.7779644 -0.116214E-06 0.219E-03 1.40 5.4 T 7 -132.7779644 -0.565518E-08 0.112E-03 1.40 10.5 T 8 -132.7779644 -0.147613E-07 0.629E-04 1.40 18.6 T 9 -132.7779644 -0.348072E-08 0.493E-04 1.40 23.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -131.0781478 Eh change -0.3090230E-04 Eh gradient norm : 0.0018781 Eh/α predicted -0.1957015E-04 ( -36.67%) displ. norm : 0.4168194 α lambda -0.4740831E-04 maximum displ.: 0.1791493 α in ANC's #3, #8, #1, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -132.7775389 -0.132778E+03 0.872E-02 1.39 0.0 T 2 -132.7775405 -0.161581E-05 0.726E-02 1.38 1.0 T 3 -132.7775471 -0.654899E-05 0.559E-02 1.39 1.0 T 4 -132.7775473 -0.180510E-06 0.324E-02 1.39 1.0 T 5 -132.7775525 -0.526196E-05 0.843E-03 1.39 1.4 T 6 -132.7775530 -0.451769E-06 0.421E-03 1.39 2.8 T 7 -132.7775530 -0.191027E-07 0.230E-03 1.39 5.1 T 8 -132.7775531 -0.647450E-07 0.114E-03 1.39 10.3 T 9 -132.7775531 -0.106741E-07 0.885E-04 1.39 13.2 T 10 -132.7775531 -0.292147E-08 0.664E-04 1.39 17.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.028 sec * total energy : -131.0781923 Eh change -0.4452672E-04 Eh gradient norm : 0.0016685 Eh/α predicted -0.2553608E-04 ( -42.65%) displ. norm : 0.4177201 α lambda 0.1938245E-04 maximum displ.: 0.1795552 α in ANC's #3, #8, #1, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -132.7756945 -0.132776E+03 0.876E-02 1.38 0.0 T 2 -132.7756966 -0.204753E-05 0.729E-02 1.37 1.0 T 3 -132.7757033 -0.673332E-05 0.560E-02 1.37 1.0 T 4 -132.7757033 -0.150853E-07 0.321E-02 1.38 1.0 T 5 -132.7757087 -0.537465E-05 0.852E-03 1.38 1.4 T 6 -132.7757091 -0.462297E-06 0.426E-03 1.37 2.7 T 7 -132.7757092 -0.253189E-07 0.228E-03 1.37 5.1 T 8 -132.7757092 -0.628038E-07 0.117E-03 1.37 10.0 T 9 -132.7757092 -0.111303E-07 0.904E-04 1.37 12.9 T 10 -132.7757092 -0.305315E-08 0.679E-04 1.37 17.2 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.028 sec * total energy : -131.0781776 Eh change 0.1472034E-04 Eh gradient norm : 0.0038606 Eh/α predicted 0.1044273E-04 ( -29.06%) displ. norm : 0.1240623 α lambda -0.4314140E-04 maximum displ.: 0.0515197 α in ANC's #8, #3, #5, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -132.7777197 -0.132778E+03 0.296E-02 1.38 0.0 T 2 -132.7777199 -0.138870E-06 0.259E-02 1.38 1.0 T 3 -132.7777208 -0.968849E-06 0.198E-02 1.38 1.0 T 4 -132.7777211 -0.281012E-06 0.125E-02 1.38 1.0 T 5 -132.7777216 -0.515071E-06 0.332E-03 1.38 3.5 T 6 -132.7777217 -0.660114E-07 0.153E-03 1.38 7.6 T 7 -132.7777217 -0.282520E-08 0.731E-04 1.38 16.0 T 8 -132.7777217 -0.594326E-08 0.403E-04 1.38 29.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.0782093 Eh change -0.3171790E-04 Eh gradient norm : 0.0019884 Eh/α predicted -0.2190405E-04 ( -30.94%) displ. norm : 0.1238894 α lambda -0.3230884E-04 maximum displ.: 0.0511343 α in ANC's #13, #8, #10, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -132.7799564 -0.132780E+03 0.340E-02 1.38 0.0 T 2 -132.7799564 0.114906E-07 0.302E-02 1.38 1.0 T 3 -132.7799581 -0.170452E-05 0.244E-02 1.38 1.0 T 4 -132.7799588 -0.676595E-06 0.139E-02 1.38 1.0 T 5 -132.7799595 -0.707275E-06 0.396E-03 1.38 3.0 T 6 -132.7799596 -0.985708E-07 0.198E-03 1.38 5.9 T 7 -132.7799596 -0.827279E-08 0.955E-04 1.38 12.3 T 8 -132.7799596 -0.718006E-08 0.662E-04 1.38 17.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -131.0782339 Eh change -0.2462898E-04 Eh gradient norm : 0.0013604 Eh/α predicted -0.1626507E-04 ( -33.96%) displ. norm : 0.0870850 α lambda -0.9416011E-05 maximum displ.: 0.0449113 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -132.7795629 -0.132780E+03 0.160E-02 1.38 0.0 T 2 -132.7795626 0.251233E-06 0.151E-02 1.38 1.0 T 3 -132.7795631 -0.468954E-06 0.932E-03 1.38 1.3 T 4 -132.7795632 -0.588133E-07 0.220E-03 1.38 5.3 T 5 -132.7795633 -0.915802E-07 0.102E-03 1.38 11.5 T 6 -132.7795633 -0.113965E-08 0.666E-04 1.38 17.6 T 7 -132.7795633 -0.332901E-08 0.333E-04 1.38 35.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.028 sec * total energy : -131.0782462 Eh change -0.1226160E-04 Eh gradient norm : 0.0009564 Eh/α predicted -0.4724504E-05 ( -61.47%) displ. norm : 0.1631336 α lambda -0.1631412E-04 maximum displ.: 0.0852689 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -132.7784890 -0.132778E+03 0.289E-02 1.38 0.0 T 2 -132.7784887 0.296506E-06 0.232E-02 1.38 1.0 T 3 -132.7784888 -0.158470E-06 0.206E-02 1.38 1.0 T 4 -132.7784894 -0.628841E-06 0.573E-03 1.38 2.0 T 5 -132.7784897 -0.224974E-06 0.188E-03 1.38 6.2 T 6 -132.7784897 -0.617015E-08 0.117E-03 1.38 10.0 T 7 -132.7784897 -0.142296E-07 0.606E-04 1.38 19.3 T 8 -132.7784897 -0.251583E-08 0.407E-04 1.38 28.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.038 sec * total energy : -131.0782639 Eh change -0.1773233E-04 Eh gradient norm : 0.0006940 Eh/α predicted -0.8258357E-05 ( -53.43%) displ. norm : 0.1780785 α lambda -0.1214172E-04 maximum displ.: 0.0944792 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -132.7779944 -0.132778E+03 0.323E-02 1.38 0.0 T 2 -132.7779943 0.135876E-06 0.246E-02 1.38 1.0 T 3 -132.7779941 0.216513E-06 0.244E-02 1.38 1.0 T 4 -132.7779950 -0.951390E-06 0.641E-03 1.38 1.8 T 5 -132.7779953 -0.270470E-06 0.201E-03 1.38 5.8 T 6 -132.7779953 0.963382E-08 0.122E-03 1.38 9.6 T 7 -132.7779953 -0.366302E-07 0.695E-04 1.38 16.8 T 8 -132.7779953 -0.388576E-08 0.523E-04 1.38 22.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.032 sec * total energy : -131.0782768 Eh change -0.1294822E-04 Eh gradient norm : 0.0009712 Eh/α predicted -0.6157433E-05 ( -52.45%) displ. norm : 0.1758220 α lambda -0.1044254E-04 maximum displ.: 0.0951755 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -132.7781309 -0.132778E+03 0.326E-02 1.38 0.0 T 2 -132.7781308 0.120723E-06 0.236E-02 1.38 1.0 T 3 -132.7781298 0.997525E-06 0.285E-02 1.38 1.0 T 4 -132.7781313 -0.150965E-05 0.709E-03 1.38 1.7 T 5 -132.7781317 -0.389897E-06 0.211E-03 1.38 5.5 T 6 -132.7781317 0.110037E-07 0.137E-03 1.38 8.5 T 7 -132.7781317 -0.466407E-07 0.679E-04 1.38 17.2 T 8 -132.7781317 -0.217020E-08 0.552E-04 1.38 21.2 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.034 sec * total energy : -131.0782896 Eh change -0.1276894E-04 Eh gradient norm : 0.0008611 Eh/α predicted -0.5294922E-05 ( -58.53%) displ. norm : 0.2319727 α lambda -0.1367130E-04 maximum displ.: 0.1274267 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -132.7783113 -0.132778E+03 0.459E-02 1.37 0.0 T 2 -132.7783112 0.632202E-07 0.321E-02 1.37 1.0 T 3 -132.7783090 0.226379E-05 0.399E-02 1.37 1.0 T 4 -132.7783120 -0.307856E-05 0.102E-02 1.38 1.2 T 5 -132.7783127 -0.663229E-06 0.306E-03 1.37 3.8 T 6 -132.7783127 0.112146E-07 0.209E-03 1.37 5.6 T 7 -132.7783128 -0.789586E-07 0.112E-03 1.37 10.5 T 8 -132.7783128 -0.566195E-08 0.820E-04 1.37 14.3 T 9 -132.7783128 -0.306721E-08 0.577E-04 1.37 20.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.037 sec * total energy : -131.0783059 Eh change -0.1624062E-04 Eh gradient norm : 0.0007364 Eh/α predicted -0.7001102E-05 ( -56.89%) displ. norm : 0.2468799 α lambda -0.1283365E-04 maximum displ.: 0.1370601 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -132.7790494 -0.132779E+03 0.513E-02 1.37 0.0 T 2 -132.7790488 0.578377E-06 0.372E-02 1.37 1.0 T 3 -132.7790453 0.351015E-05 0.475E-02 1.37 1.0 T 4 -132.7790503 -0.500369E-05 0.107E-02 1.37 1.1 T 5 -132.7790512 -0.905675E-06 0.328E-03 1.37 3.6 T 6 -132.7790512 0.421158E-07 0.251E-03 1.37 4.7 T 7 -132.7790513 -0.106230E-06 0.134E-03 1.37 8.8 T 8 -132.7790513 -0.102249E-07 0.928E-04 1.37 12.6 T 9 -132.7790513 -0.447633E-08 0.620E-04 1.37 18.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.034 sec * total energy : -131.0783199 Eh change -0.1405106E-04 Eh gradient norm : 0.0005911 Eh/α predicted -0.6595105E-05 ( -53.06%) displ. norm : 0.2263743 α lambda -0.9695787E-05 maximum displ.: 0.1264532 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -132.7791145 -0.132779E+03 0.488E-02 1.37 0.0 T 2 -132.7791141 0.371363E-06 0.346E-02 1.37 1.0 T 3 -132.7791106 0.355303E-05 0.455E-02 1.37 1.0 T 4 -132.7791153 -0.474092E-05 0.102E-02 1.37 1.1 T 5 -132.7791160 -0.674938E-06 0.302E-03 1.37 3.9 T 6 -132.7791160 0.288634E-07 0.237E-03 1.37 4.9 T 7 -132.7791161 -0.796533E-07 0.128E-03 1.37 9.1 T 8 -132.7791161 -0.814973E-08 0.913E-04 1.37 12.8 T 9 -132.7791161 -0.407186E-08 0.664E-04 1.37 17.6 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.036 sec * total energy : -131.0783303 Eh change -0.1041902E-04 Eh gradient norm : 0.0007222 Eh/α predicted -0.4961775E-05 ( -52.38%) displ. norm : 0.2042354 α lambda -0.9158151E-05 maximum displ.: 0.1123225 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -132.7793324 -0.132779E+03 0.468E-02 1.37 0.0 T 2 -132.7793318 0.588335E-06 0.338E-02 1.37 1.0 T 3 -132.7793281 0.368085E-05 0.449E-02 1.37 1.0 T 4 -132.7793333 -0.515825E-05 0.795E-03 1.37 1.5 T 5 -132.7793339 -0.551226E-06 0.276E-03 1.37 4.2 T 6 -132.7793338 0.325768E-07 0.203E-03 1.37 5.8 T 7 -132.7793339 -0.654919E-07 0.111E-03 1.37 10.5 T 8 -132.7793339 -0.267363E-08 0.881E-04 1.37 13.3 T 9 -132.7793339 -0.482379E-08 0.602E-04 1.37 19.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.030 sec * total energy : -131.0783403 Eh change -0.9942995E-05 Eh gradient norm : 0.0006276 Eh/α predicted -0.4665437E-05 ( -53.08%) displ. norm : 0.1814300 α lambda -0.8542352E-05 maximum displ.: 0.0961108 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -132.7794529 -0.132779E+03 0.432E-02 1.37 0.0 T 2 -132.7794520 0.935309E-06 0.333E-02 1.37 1.0 T 3 -132.7794501 0.190727E-05 0.387E-02 1.37 1.0 T 4 -132.7794538 -0.366519E-05 0.869E-03 1.37 1.3 T 5 -132.7794542 -0.443036E-06 0.262E-03 1.37 4.5 T 6 -132.7794542 0.544594E-08 0.257E-03 1.37 4.5 T 7 -132.7794542 -0.353419E-07 0.112E-03 1.37 10.5 T 8 -132.7794542 -0.969553E-08 0.829E-04 1.37 14.1 T 9 -132.7794543 -0.387689E-08 0.689E-04 1.37 17.0 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.036 sec * total energy : -131.0783497 Eh change -0.9449066E-05 Eh gradient norm : 0.0005111 Eh/α predicted -0.4338573E-05 ( -54.08%) displ. norm : 0.1535117 α lambda -0.7823303E-05 maximum displ.: 0.0742727 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -132.7790717 -0.132779E+03 0.382E-02 1.38 0.0 T 2 -132.7790713 0.409742E-06 0.284E-02 1.38 1.0 T 3 -132.7790696 0.168598E-05 0.338E-02 1.38 1.0 T 4 -132.7790724 -0.278394E-05 0.886E-03 1.38 1.3 T 5 -132.7790727 -0.298311E-06 0.231E-03 1.38 5.1 T 6 -132.7790727 0.347302E-08 0.241E-03 1.38 4.9 T 7 -132.7790727 -0.238909E-07 0.945E-04 1.38 12.4 T 8 -132.7790727 -0.643558E-08 0.728E-04 1.38 16.1 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.034 sec * total energy : -131.0783581 Eh change -0.8422794E-05 Eh gradient norm : 0.0005278 Eh/α predicted -0.3953446E-05 ( -53.06%) displ. norm : 0.1183433 α lambda -0.6697621E-05 maximum displ.: 0.0455120 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -132.7789068 -0.132779E+03 0.297E-02 1.38 0.0 T 2 -132.7789066 0.191935E-06 0.222E-02 1.38 1.0 T 3 -132.7789057 0.917878E-06 0.259E-02 1.38 1.0 T 4 -132.7789072 -0.157711E-05 0.735E-03 1.38 1.6 T 5 -132.7789075 -0.294688E-06 0.217E-03 1.38 5.4 T 6 -132.7789076 -0.107540E-07 0.188E-03 1.38 6.2 T 7 -132.7789076 -0.763842E-08 0.788E-04 1.38 14.9 T 8 -132.7789076 -0.540828E-08 0.603E-04 1.38 19.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.029 sec * total energy : -131.0783653 Eh change -0.7140404E-05 Eh gradient norm : 0.0006115 Eh/α predicted -0.3371906E-05 ( -52.78%) displ. norm : 0.0955850 α lambda -0.5419820E-05 maximum displ.: 0.0433719 α in ANC's #5, #10, #8, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -132.7786973 -0.132779E+03 0.240E-02 1.38 0.0 T 2 -132.7786974 -0.109998E-06 0.156E-02 1.38 1.0 T 3 -132.7786965 0.903463E-06 0.197E-02 1.38 1.0 T 4 -132.7786976 -0.106474E-05 0.673E-03 1.38 1.7 T 5 -132.7786979 -0.252639E-06 0.158E-03 1.38 7.4 T 6 -132.7786979 -0.365034E-08 0.153E-03 1.38 7.6 T 7 -132.7786979 -0.942464E-08 0.686E-04 1.38 17.0 T 8 -132.7786979 -0.397051E-08 0.464E-04 1.38 25.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.037 sec * total energy : -131.0783714 Eh change -0.6101970E-05 Eh gradient norm : 0.0005221 Eh/α predicted -0.2724526E-05 ( -55.35%) displ. norm : 0.0892360 α lambda -0.5141593E-05 maximum displ.: 0.0422125 α in ANC's #5, #10, #1, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -132.7785788 -0.132779E+03 0.223E-02 1.38 0.0 T 2 -132.7785787 0.121898E-06 0.139E-02 1.38 1.0 T 3 -132.7785762 0.249896E-05 0.180E-02 1.38 1.0 T 4 -132.7785791 -0.296545E-05 0.598E-03 1.38 2.0 T 5 -132.7785793 -0.175537E-06 0.170E-03 1.38 6.9 T 6 -132.7785793 -0.496087E-08 0.153E-03 1.38 7.7 T 7 -132.7785793 -0.623268E-08 0.646E-04 1.38 18.1 T 8 -132.7785793 -0.240345E-08 0.502E-04 1.38 23.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.029 sec * total energy : -131.0783770 Eh change -0.5664139E-05 Eh gradient norm : 0.0004743 Eh/α predicted -0.2583187E-05 ( -54.39%) displ. norm : 0.0822192 α lambda -0.4388499E-05 maximum displ.: 0.0395179 α in ANC's #5, #10, #1, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -132.7788173 -0.132779E+03 0.199E-02 1.38 0.0 T 2 -132.7788170 0.367111E-06 0.145E-02 1.38 1.0 T 3 -132.7788162 0.752738E-06 0.174E-02 1.38 1.0 T 4 -132.7788175 -0.125221E-05 0.587E-03 1.38 2.0 T 5 -132.7788178 -0.331213E-06 0.186E-03 1.38 6.3 T 6 -132.7788178 -0.122969E-07 0.105E-03 1.38 11.1 T 7 -132.7788178 -0.252427E-08 0.620E-04 1.38 18.9 T 8 -132.7788178 -0.370991E-08 0.459E-04 1.38 25.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.029 sec * total energy : -131.0783816 Eh change -0.4593446E-05 Eh gradient norm : 0.0003963 Eh/α predicted -0.2202267E-05 ( -52.06%) displ. norm : 0.0789559 α lambda -0.3274818E-05 maximum displ.: 0.0385512 α in ANC's #1, #3, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 92 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0479939 Eh -30.1166 kcal/mol total RMSD : 2.5328493 a0 1.3403 Å total power (kW/mol): -1.3696522 (step) -8.8338 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 14.264 sec optimizer setup ... 0 min, 0.001 sec ( 0.008%) model hessian ... 0 min, 0.398 sec ( 2.791%) ANC generation ... 0 min, 0.024 sec ( 0.170%) coordinate transformation ... 0 min, 0.006 sec ( 0.041%) single point calculation ... 0 min, 13.731 sec ( 96.258%) optimization log ... 0 min, 0.037 sec ( 0.257%) hessian update ... 0 min, 0.005 sec ( 0.036%) rational function ... 0 min, 0.035 sec ( 0.243%) ================ final structure: ================ 73 xtb: 6.5.1 (b24c23e) N -2.07887917521358 1.11434387365873 5.66115746680244 Mo -3.37022426195717 2.65162006021379 5.58868190405583 N -4.32656920995569 1.69909596777013 7.22184252899718 C -3.95492014588131 2.31095432763843 8.48417908407777 C -2.43839330171921 2.48988510206908 8.51957420743020 N -1.91320455683407 3.08389756521600 7.26212498341151 C -0.61387307076728 2.45038360449021 6.93385774157332 C -0.84430427475900 1.02701274935772 6.38839959469877 C -1.74281484964879 4.54882750888341 7.39815521960576 C -3.10490298269345 5.25290137036115 7.24922857129994 N -3.76971612170346 4.44062488558777 6.27188770545420 H -0.00837608190727 0.73027917038319 5.74273389146132 H -0.93370181592063 0.28455743294450 7.19361008309177 H -0.13186370704191 3.04470575361880 6.15255103179019 H 0.03874157888294 2.43304601462381 7.81307330778591 H -3.66665230226605 5.27382912576574 8.19245136060315 H -2.98127797419479 6.28750763524760 6.90416644280716 H -1.26908574723961 4.80113628781896 8.35289911332532 H -1.09631245537415 4.89205376144904 6.58442509316855 H -4.25551037953962 1.64747576961636 9.30421795874247 H -4.50168334087157 3.25536235823386 8.60430691847197 H -1.99599730042745 1.49980522933834 8.64752480706450 H -2.15621466974202 3.10672403058699 9.37760869482308 C -2.63580494780719 0.28145078747768 4.83511737875905 N -3.75652820693660 0.84534954693513 4.38334274873235 C -4.69007211977854 0.31851886232731 3.54982675237496 O -5.48640662119703 1.05175126544063 2.97642642808442 C -4.73204450887553 -1.16711625395922 3.39672607301185 C -4.98990779996614 -1.72771971549809 2.14864744787081 C -5.06858340869419 -3.10247351790572 2.00766362081371 C -4.90779510105381 -3.93135703808266 3.10638451533220 C -4.67463930695942 -3.36132525949959 4.34681838508727 Br -4.46036734360970 -4.47819144432359 5.87425430436967 C -4.58448722718360 -1.99056202503992 4.50960777388813 C -4.77346435662086 4.58524819150371 5.48033294012647 N -5.64600547929679 5.50521555396944 5.31731734877842 C -6.50377833702967 5.42243671457837 4.24383980614975 O -6.24094010327768 4.77275555551873 3.23878951836562 C -7.71822507969775 6.25192787259993 4.39044898060161 C -8.74079683275760 6.14699425528132 3.45004768460765 C -9.88877925254672 6.90728661976480 3.58257302993129 C -10.02753340180998 7.78473535426575 4.64639695497088 C -9.00149937373136 7.88090729314556 5.57225710219944 Br -9.17256806556697 9.07901483601338 7.02930805750569 C -7.85052625276221 7.12717759886844 5.46475618161013 C -5.47398339252007 2.05069596536482 6.69766409721779 N -6.28805455025030 2.96902000599753 7.20914267164169 C -7.38344733378993 3.26156531506450 6.47304861221509 O -7.62784244851078 2.81792742588689 5.34151463738861 C -8.32961299504897 4.20332014955025 7.13636713043623 C -8.01500745977028 4.87196452685464 8.31459098256843 C -8.92808650842372 5.73982658006582 8.88687129584629 C -10.16648148368108 5.94477240076794 8.29989687960223 C -10.46980816595480 5.26990479828972 7.12886231951466 Br -12.16869952619768 5.53211216797354 6.31262122934440 C -9.56859232996336 4.40873352291977 6.53822839923160 H -2.22643777970470 -0.67978456104424 4.51033982544919 H -5.12423120853030 -1.07086555041199 1.30282147661616 H -5.26127490726775 -3.53386746395518 1.03808716931951 H -4.97023945136292 -5.00332881494596 3.00318428201660 H -4.43179698753227 -1.56478611489135 5.49164044602262 H -4.80056034611919 3.59922426108678 4.82731541324543 H -8.61389149574832 5.45470574628410 2.63057501114399 H -10.68494110611260 6.81761433979833 2.86010657862056 H -10.92291769926603 8.37668266717740 4.75800367350130 H -7.05589735445488 7.20235450987929 6.19022198074476 H -5.85073158281272 1.42019376485480 5.87923585474284 H -7.05255834028925 4.69469603982039 8.76651169756861 H -8.68231925650366 6.26733563984807 9.79533659658234 H -10.88211784613685 6.62118713443357 8.74047321334533 H -9.79586002194316 3.88406828467888 5.62030271272622 N -2.31254930490302 3.38294314146059 4.26623382205651 N -1.63651584314745 3.78982147894662 3.45400324754205 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0090 N1-C8=1.4355 N1-C24=1.2985 Mo2-N1=2.0090 Mo2-N3=2.1188 Mo2-N6=2.2606 Mo2-N11=1.9562 Mo2-C24=2.5932 Mo2-N25=2.2056 Mo2-C35=2.3916 Mo2-C46=2.4529 Mo2-H62=1.8771 Mo2-N72=1.8446 N3-Mo2=2.1188 N3-C4=1.4512 N3-C46=1.3096 C4-N3=1.4512 C4-C5=1.5275 C4-H20=1.0968 C4-H21=1.0979 C5-C4=1.5275 C5-N6=1.4866 C5-H22=1.0919 C5-H23=1.0938 N6-Mo2=2.2606 N6-C5=1.4866 N6-C7=1.4824 N6-C9=1.4811 C7-N6=1.4824 C7-C8=1.5416 C7-H14=1.0936 C7-H15=1.0951 C8-N1=1.4355 C8-C7=1.5416 C8-H12=1.0971 C8-H13=1.0989 C9-N6=1.4811 C9-C10=1.5405 C9-H18=1.0953 C9-H19=1.0945 C10-C9=1.5405 C10-N11=1.4342 C10-H16=1.0980 C10-H17=1.0976 N11-Mo2=1.9562 N11-C10=1.4342 N11-C35=1.2865 H12-C8=1.0971 H13-C8=1.0989 H14-C7=1.0936 H15-C7=1.0951 H16-C10=1.0980 H17-C10=1.0976 H18-C9=1.0953 H19-C9=1.0945 H20-C4=1.0968 H21-C4=1.0979 H22-C5=1.0919 H23-C5=1.0938 C24-N1=1.2985 C24-Mo2=2.5932 C24-N25=1.3335 C24-H57=1.0941 N25-Mo2=2.2056 N25-C24=1.3335 N25-C26=1.3579 C26-N25=1.3579 C26-O27=1.2250 C26-C28=1.4941 O27-C26=1.2250 C28-C26=1.4941 C28-C29=1.3923 C28-C34=1.3922 C29-C28=1.3923 C29-C30=1.3842 C29-H58=1.0793 C30-C29=1.3842 C30-C31=1.3857 C30-H59=1.0786 C31-C30=1.3857 C31-C32=1.3849 C31-H60=1.0787 C32-C31=1.3849 C32-Br33=1.9043 C32-C34=1.3833 Br33-C32=1.9043 C34-C28=1.3922 C34-C32=1.3833 C34-H61=1.0812 C35-Mo2=2.3916 C35-N11=1.2865 C35-N36=1.2784 C35-H62=1.1830 N36-C35=1.2784 N36-C37=1.3766 C37-N36=1.3766 C37-O38=1.2253 C37-C39=1.4780 O38-C37=1.2253 C39-C37=1.4780 C39-C40=1.3932 C39-C45=1.3920 C40-C39=1.3932 C40-C41=1.3833 C40-H63=1.0802 C41-C40=1.3833 C41-C42=1.3860 C41-H64=1.0788 C42-C41=1.3860 C42-C43=1.3854 C42-H65=1.0792 C43-C42=1.3854 C43-Br44=1.8941 C43-C45=1.3800 Br44-C43=1.8941 C45-C39=1.3920 C45-C43=1.3800 C45-H66=1.0786 C46-Mo2=2.4529 C46-N3=1.3096 C46-N47=1.3295 C46-H67=1.0997 N47-C46=1.3295 N47-C48=1.3518 C48-N47=1.3518 C48-O49=1.2397 C48-C50=1.4907 O49-C48=1.2397 C50-C48=1.4907 C50-C51=1.3908 C50-C56=1.3911 C51-C50=1.3908 C51-C52=1.3836 C51-H68=1.0779 C52-C51=1.3836 C52-C53=1.3857 C52-H69=1.0789 C53-C52=1.3857 C53-C54=1.3852 C53-H70=1.0788 C54-C53=1.3852 C54-Br55=1.9030 C54-C56=1.3794 Br55-C54=1.9030 C56-C50=1.3911 C56-C54=1.3794 C56-H71=1.0814 H57-C24=1.0941 H58-C29=1.0793 H59-C30=1.0786 H60-C31=1.0787 H61-C34=1.0812 H62-Mo2=1.8771 H62-C35=1.1830 H63-C40=1.0802 H64-C41=1.0788 H65-C42=1.0792 H66-C45=1.0786 H67-C46=1.0997 H68-C51=1.0779 H69-C52=1.0789 H70-C53=1.0788 H71-C56=1.0814 N72-Mo2=1.8446 N72-N73=1.1324 N73-N72=1.1324 C H Rav=1.0918 sigma=0.0197 Rmin=1.0779 Rmax=1.1830 27 C C Rav=1.4179 sigma=0.0559 Rmin=1.3794 Rmax=1.5416 24 N C Rav=1.3795 sigma=0.0729 Rmin=1.2784 Rmax=1.4866 15 N N Rav=1.1324 sigma=0.0000 Rmin=1.1324 Rmax=1.1324 1 O C Rav=1.2300 sigma=0.0069 Rmin=1.2250 Rmax=1.2397 3 Br C Rav=1.9005 sigma=0.0045 Rmin=1.8941 Rmax=1.9043 3 Mo H Rav=1.8771 sigma=0.0000 Rmin=1.8771 Rmax=1.8771 1 Mo C Rav=2.4793 sigma=0.0844 Rmin=2.3916 Rmax=2.5932 3 Mo N Rav=2.0658 sigma=0.1440 Rmin=1.8446 Rmax=2.2606 6 selected bond angles (degree) -------------------- C8-N1-Mo2=128.14 C24-N1-Mo2=101.08 C24-N1-C8=130.70 N3-Mo2-N1= 85.31 N6-Mo2-N1= 72.86 N6-Mo2-N3= 78.83 N11-Mo2-N1=144.93 N11-Mo2-N3= 92.85 N11-Mo2-N6= 72.43 C24-Mo2-N1= 29.43 C24-Mo2-N3= 86.61 C24-Mo2-N6=101.97 C24-Mo2-N11=174.36 N25-Mo2-N1= 60.37 N25-Mo2-N3= 88.51 N25-Mo2-N6=132.38 N25-Mo2-N11=154.69 N25-Mo2-C24= 30.94 C35-Mo2-N1=175.91 C35-Mo2-N3= 97.68 C35-Mo2-N6=104.90 C35-Mo2-N11= 32.50 C35-Mo2-C24=153.12 C35-Mo2-N25=122.32 C46-Mo2-N1=110.34 C46-Mo2-N3= 32.25 C46-Mo2-N6=105.36 C46-Mo2-N11= 83.74 C46-Mo2-C24= 98.65 C46-Mo2-N25= 84.04 C46-Mo2-C35= 73.46 H62-Mo2-N1=152.96 H62-Mo2-N3=101.28 H62-Mo2-N6=134.02 H62-Mo2-N11= 61.60 H62-Mo2-C24=124.01 H62-Mo2-N25= 93.34 H62-Mo2-C35= 29.12 H62-Mo2-C46= 69.73 N72-Mo2-N1= 87.75 N72-Mo2-N3=171.77 N72-Mo2-N6= 94.90 N72-Mo2-N11= 90.28 N72-Mo2-C24= 89.52 N72-Mo2-N25= 91.91 N72-Mo2-C35= 89.05 N72-Mo2-C46=155.93 N72-Mo2-H62= 86.90 C4-N3-Mo2=111.43 C46-N3-Mo2= 88.07 C46-N3-C4=117.35 C5-C4-N3=108.89 H20-C4-N3=108.97 H20-C4-C5=109.00 H21-C4-N3=109.29 H21-C4-C5=113.03 H21-C4-H20=107.58 N6-C5-C4=112.21 H22-C5-C4=107.38 H22-C5-N6=108.56 H23-C5-C4=109.90 H23-C5-N6=110.31 H23-C5-H22=108.35 C5-N6-Mo2=108.79 C7-N6-Mo2=108.62 C7-N6-C5=109.04 C9-N6-Mo2=109.35 C9-N6-C5=110.99 C9-N6-C7=110.01 C8-C7-N6=109.99 H14-C7-N6=108.20 H14-C7-C8=108.35 H15-C7-N6=110.57 H15-C7-C8=111.01 H15-C7-H14=108.63 C7-C8-N1=104.57 H12-C8-N1=111.94 H12-C8-C7=110.12 H13-C8-N1=110.02 H13-C8-C7=112.13 H13-C8-H12=108.09 C10-C9-N6=109.97 H18-C9-N6=110.96 H18-C9-C10=111.19 H19-C9-N6=108.05 H19-C9-C10=107.88 H19-C9-H18=108.68 N11-C10-C9=102.53 H16-C10-C9=112.21 H16-C10-N11=111.04 H17-C10-C9=111.20 H17-C10-N11=111.83 H17-C10-H16=108.04 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=268.48 N3-Mo2-N1-C24= 91.41 N6-Mo2-N1-C8=348.22 N6-Mo2-N1-C24=171.15 N11-Mo2-N1-C8=356.77 N11-Mo2-N1-C24=179.70 C24-Mo2-N1-C8=177.07 N25-Mo2-N1-C8=177.53 N25-Mo2-N1-C24= 0.46 C35-Mo2-N1-C8= 45.55 C35-Mo2-N1-C24=228.48 C46-Mo2-N1-C8=247.77 C46-Mo2-N1-C24= 70.70 H62-Mo2-N1-C8=162.74 H62-Mo2-N1-C24=345.67 N72-Mo2-N1-C8= 84.05 N72-Mo2-N1-C24=266.98 C4-N3-Mo2-N1= 99.71 C4-N3-Mo2-N6= 26.28 C4-N3-Mo2-N11=314.81 C4-N3-Mo2-C24=129.19 C4-N3-Mo2-N25=160.10 C4-N3-Mo2-C35=282.52 C4-N3-Mo2-C46=241.28 C4-N3-Mo2-H62=253.21 C4-N3-Mo2-N72= 67.06 C46-N3-Mo2-N1=218.43 C46-N3-Mo2-N6=145.00 C46-N3-Mo2-N11= 73.53 C46-N3-Mo2-C24=247.91 C46-N3-Mo2-N25=278.82 C46-N3-Mo2-C35= 41.24 C46-N3-Mo2-H62= 11.93 C46-N3-Mo2-N72=185.78 C5-C4-N3-Mo2=313.05 C5-C4-N3-C46=213.72 H20-C4-N3-Mo2=194.26 H20-C4-N3-C46= 94.93 H21-C4-N3-Mo2= 76.96 H21-C4-N3-C46=337.63 N6-C5-C4-N3= 46.83 N6-C5-C4-H20=165.61 N6-C5-C4-H21=285.18 H22-C5-C4-N3=287.62 H22-C5-C4-H20= 46.39 H22-C5-C4-H21=165.97 H23-C5-C4-N3=169.96 H23-C5-C4-H20=288.73 H23-C5-C4-H21= 48.30 C5-N6-Mo2-N1=270.90 C5-N6-Mo2-N3=359.40 C5-N6-Mo2-N11= 96.05 C5-N6-Mo2-C24=275.34 C5-N6-Mo2-N25=281.88 C5-N6-Mo2-C35= 94.47 C5-N6-Mo2-C46= 17.91 C5-N6-Mo2-H62= 94.37 C5-N6-Mo2-N72=184.79 C7-N6-Mo2-N1= 29.48 C7-N6-Mo2-N3=117.97 C7-N6-Mo2-N11=214.62 C7-N6-Mo2-C24= 33.91 C7-N6-Mo2-N25= 40.45 C7-N6-Mo2-C35=213.04 C7-N6-Mo2-C46=136.48 C7-N6-Mo2-H62=212.94 C7-N6-Mo2-N72=303.36 C9-N6-Mo2-N1=149.54 C9-N6-Mo2-N3=238.04 C9-N6-Mo2-N11=334.68 C9-N6-Mo2-C24=153.98 C9-N6-Mo2-N25=160.52 C9-N6-Mo2-C35=333.11 C9-N6-Mo2-C46=256.55 C9-N6-Mo2-H62=333.00 C9-N6-Mo2-N72= 63.43 Mo2-N6-C5-C4=336.08 Mo2-N6-C5-H22= 94.60 Mo2-N6-C5-H23=213.18 C7-N6-C5-C4=217.77 C7-N6-C5-H22=336.29 C7-N6-C5-H23= 94.88 C9-N6-C5-C4= 96.43 C9-N6-C5-H22=214.95 C9-N6-C5-H23=333.54 C8-C7-N6-Mo2=316.32 C8-C7-N6-C5= 74.73 C8-C7-N6-C9=196.66 H14-C7-N6-Mo2= 74.50 H14-C7-N6-C5=192.91 H14-C7-N6-C9=314.85 H15-C7-N6-Mo2=193.36 H15-C7-N6-C5=311.77 H15-C7-N6-C9= 73.70 C7-C8-N1-Mo2=351.64 C7-C8-N1-C24=167.85 H12-C8-N1-Mo2=232.44 H12-C8-N1-C24= 48.64 H13-C8-N1-Mo2=112.24 H13-C8-N1-C24=288.45 N1-C8-C7-N6= 34.03 N1-C8-C7-H14=275.95 N1-C8-C7-H15=156.73 H12-C8-C7-N6=154.46 H12-C8-C7-H14= 36.37 H12-C8-C7-H15=277.16 H13-C8-C7-N6=274.85 H13-C8-C7-H14=156.76 H13-C8-C7-H15= 37.55 C10-C9-N6-Mo2= 41.21 C10-C9-N6-C5=281.19 C10-C9-N6-C7=160.42 H18-C9-N6-Mo2=164.64 H18-C9-N6-C5= 44.62 H18-C9-N6-C7=283.85 H19-C9-N6-Mo2=283.69 H19-C9-N6-C5=163.67 H19-C9-N6-C7= 42.90 N11-C10-C9-N6=324.84 N11-C10-C9-H18=201.55 N11-C10-C9-H19= 82.46 H16-C10-C9-N6= 84.05 H16-C10-C9-H18=320.76 H16-C10-C9-H19=201.67 H17-C10-C9-N6=205.19 H17-C10-C9-H18= 81.90 H17-C10-C9-H19=322.81 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 235 : : # atomic orbitals 231 : : # shells 123 : : # electrons 237 : : 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 -132.7788178 -0.132779E+03 0.339E-04 1.38 0.0 T 2 -132.7788178 -0.197332E-09 0.390E-04 1.38 30.0 T 3 -132.7788178 -0.471488E-09 0.229E-04 1.38 51.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8642891 -23.5185 ... ... ... ... 113 2.0000 -0.4258226 -11.5872 114 2.0000 -0.4233382 -11.5196 115 2.0000 -0.4212860 -11.4638 116 2.0000 -0.4142849 -11.2733 117 2.0000 -0.4075080 -11.0889 118 1.9992 -0.3827909 -10.4163 119 1.0008 -0.3692187 -10.0470 (HOMO) 120 -0.3184531 -8.6655 (LUMO) 121 -0.3160749 -8.6008 122 -0.3050432 -8.3006 123 -0.2862985 -7.7906 124 -0.2832181 -7.7068 ... ... ... 231 1.5139738 41.1973 ------------------------------------------------------------- HL-Gap 0.0507656 Eh 1.3814 eV Fermi-level -0.3599386 Eh -9.7944 eV SCC (total) 0 d, 0 h, 0 min, 0.090 sec SCC setup ... 0 min, 0.002 sec ( 1.938%) Dispersion ... 0 min, 0.001 sec ( 1.322%) classical contributions ... 0 min, 0.000 sec ( 0.230%) integral evaluation ... 0 min, 0.008 sec ( 9.078%) iterations ... 0 min, 0.036 sec ( 40.194%) molecular gradient ... 0 min, 0.041 sec ( 45.687%) printout ... 0 min, 0.001 sec ( 1.481%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -131.078381643548 Eh :: :: total w/o Gsasa/hb -131.035018749028 Eh :: :: gradient norm 0.000395504859 Eh/a0 :: :: HOMO-LUMO gap 1.381403248997 eV :: ::.................................................:: :: SCC energy -132.778817807808 Eh :: :: -> isotropic ES 0.298950848516 Eh :: :: -> anisotropic ES -0.035221679847 Eh :: :: -> anisotropic XC 0.057147266105 Eh :: :: -> dispersion -0.125103813144 Eh :: :: -> Gsolv -0.123911143411 Eh :: :: -> Gelec -0.080548248890 Eh :: :: -> Gsasa -0.047886774393 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.696801164727 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00040 estimated CPU time 29.55 min estimated wall time 2.47 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -8.28 8.85 10.89 15.27 20.97 22.24 eigval : 31.54 42.59 47.37 49.75 55.04 55.26 eigval : 65.44 72.92 84.75 91.12 94.30 102.64 eigval : 112.53 117.70 139.01 145.68 149.70 156.33 eigval : 166.01 170.73 171.69 179.95 185.43 206.00 eigval : 207.26 214.52 229.71 236.21 242.71 260.73 eigval : 267.71 274.36 276.72 281.45 283.82 292.55 eigval : 297.87 304.27 316.65 329.28 336.08 343.21 eigval : 357.10 369.27 384.00 389.08 391.02 400.95 eigval : 410.60 412.11 424.84 442.55 449.27 451.04 eigval : 460.31 468.72 472.55 481.45 499.05 504.69 eigval : 508.78 544.04 548.43 567.00 592.88 616.76 eigval : 618.85 620.25 633.30 634.74 635.10 639.95 eigval : 656.27 658.14 676.29 702.83 706.13 708.85 eigval : 716.47 736.31 787.06 796.11 796.43 800.71 eigval : 814.91 820.03 845.02 856.28 865.83 877.42 eigval : 881.14 889.51 891.36 892.82 896.75 898.78 eigval : 901.08 906.69 921.74 922.69 926.40 933.38 eigval : 954.13 971.60 979.13 983.44 986.73 1010.66 eigval : 1025.51 1037.51 1040.99 1059.31 1079.09 1094.99 eigval : 1097.33 1097.94 1099.07 1102.81 1109.47 1114.51 eigval : 1118.14 1120.09 1139.05 1144.88 1146.76 1157.95 eigval : 1168.40 1169.86 1173.85 1174.04 1174.92 1183.35 eigval : 1184.91 1220.03 1226.95 1242.47 1245.37 1249.37 eigval : 1254.48 1257.12 1260.35 1274.33 1288.27 1297.42 eigval : 1301.20 1306.48 1313.82 1321.28 1324.94 1333.96 eigval : 1337.32 1356.26 1364.17 1402.01 1409.01 1410.77 eigval : 1425.48 1426.00 1438.91 1440.23 1442.13 1443.05 eigval : 1447.28 1453.47 1462.19 1470.08 1511.95 1550.78 eigval : 1557.75 1562.89 1564.23 1568.51 1575.74 1579.25 eigval : 1583.37 1609.10 1626.27 1637.25 1760.22 2020.37 eigval : 2114.99 2826.88 2888.60 2891.60 2899.20 2901.39 eigval : 2919.57 2922.36 2926.35 2942.28 2946.90 2954.38 eigval : 2956.89 2968.32 2986.26 3069.08 3078.27 3090.46 eigval : 3096.89 3097.75 3099.76 3103.72 3107.27 3108.47 eigval : 3109.02 3112.00 3113.35 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8642893 -23.5185 ... ... ... ... 107 2.0000 -0.4436167 -12.0714 108 2.0000 -0.4386964 -11.9375 109 2.0000 -0.4352155 -11.8428 110 2.0000 -0.4326836 -11.7739 111 2.0000 -0.4311771 -11.7329 112 2.0000 -0.4300753 -11.7029 113 2.0000 -0.4258234 -11.5872 114 2.0000 -0.4233395 -11.5197 115 2.0000 -0.4212873 -11.4638 116 2.0000 -0.4142861 -11.2733 117 2.0000 -0.4075091 -11.0889 118 1.9992 -0.3827918 -10.4163 119 1.0008 -0.3692195 -10.0470 (HOMO) 120 -0.3184539 -8.6656 (LUMO) 121 -0.3160756 -8.6009 122 -0.3050443 -8.3007 123 -0.2862993 -7.7906 124 -0.2832191 -7.7068 125 -0.2794059 -7.6030 126 -0.2729857 -7.4283 127 -0.2698214 -7.3422 128 -0.2673247 -7.2743 129 -0.2643479 -7.1933 130 -0.2517517 -6.8505 ... ... ... 231 1.5139726 41.1973 ------------------------------------------------------------- HL-Gap 0.0507656 Eh 1.3814 eV Fermi-level -0.3599394 Eh -9.7944 eV # Z covCN q C6AA α(0) 1 7 N 2.775 -0.154 24.334 7.326 2 42 Mo 8.226 0.436 363.309 33.946 3 7 N 2.664 -0.279 27.211 7.747 4 6 C 3.851 0.007 20.421 6.428 5 6 C 3.795 -0.041 21.318 6.575 6 7 N 3.507 -0.084 22.859 7.101 7 6 C 3.806 -0.040 21.279 6.567 8 6 C 3.767 -0.016 20.898 6.515 9 6 C 3.805 -0.033 21.158 6.548 10 6 C 3.768 0.003 20.571 6.464 11 7 N 2.695 -0.183 24.970 7.421 12 1 H 0.924 0.111 1.689 2.033 13 1 H 0.923 0.110 1.696 2.037 14 1 H 0.924 0.101 1.777 2.084 15 1 H 0.924 0.124 1.581 1.966 16 1 H 0.923 0.092 1.858 2.132 17 1 H 0.924 0.090 1.876 2.142 18 1 H 0.924 0.119 1.621 1.991 19 1 H 0.924 0.098 1.804 2.100 20 1 H 0.924 0.078 1.997 2.210 21 1 H 0.924 0.063 2.162 2.299 22 1 H 0.924 0.108 1.718 2.050 23 1 H 0.924 0.108 1.718 2.050 24 6 C 3.312 0.131 23.346 7.711 25 7 N 2.732 -0.229 26.002 7.573 26 6 C 2.765 0.289 22.109 7.700 27 8 O 0.860 -0.462 22.962 6.425 28 6 C 2.975 -0.022 28.558 8.766 29 6 C 2.921 -0.020 28.506 8.756 30 6 C 2.922 -0.020 28.507 8.756 31 6 C 2.988 -0.027 28.659 8.782 32 6 C 2.916 0.087 26.053 8.370 33 35 Br 1.071 -0.154 189.294 22.184 34 6 C 3.000 -0.038 28.920 8.822 35 6 C 3.573 0.240 17.543 6.090 36 7 N 1.833 -0.359 30.188 8.142 37 6 C 2.817 0.310 21.749 7.641 38 8 O 0.858 -0.488 23.527 6.503 39 6 C 2.981 -0.019 28.478 8.754 40 6 C 2.922 -0.020 28.505 8.755 41 6 C 2.921 -0.022 28.561 8.764 42 6 C 2.996 -0.025 28.620 8.776 43 6 C 2.918 0.080 26.226 8.398 44 35 Br 1.087 -0.141 188.942 22.163 45 6 C 3.007 -0.035 28.853 8.811 46 6 C 3.574 0.210 17.970 6.163 47 7 N 1.836 -0.426 32.100 8.396 48 6 C 2.825 0.306 21.820 7.654 49 8 O 0.857 -0.568 25.351 6.751 50 6 C 2.981 -0.025 28.626 8.776 51 6 C 2.920 -0.030 28.755 8.794 52 6 C 2.922 -0.025 28.640 8.776 53 6 C 2.992 -0.030 28.732 8.793 54 6 C 2.917 0.075 26.318 8.413 55 35 Br 1.074 -0.163 189.569 22.200 56 6 C 3.003 -0.032 28.795 8.802 57 1 H 0.924 0.073 2.048 2.238 58 1 H 0.926 0.057 2.229 2.335 59 1 H 0.926 0.079 1.993 2.208 60 1 H 0.926 0.085 1.928 2.171 61 1 H 0.926 0.049 2.329 2.386 62 1 H 1.726 0.148 1.396 1.845 63 1 H 0.926 0.049 2.337 2.391 64 1 H 0.926 0.074 2.038 2.233 65 1 H 0.926 0.089 1.893 2.151 66 1 H 0.926 0.058 2.219 2.329 67 1 H 0.923 0.032 2.562 2.503 68 1 H 0.926 0.055 2.264 2.353 69 1 H 0.926 0.078 2.004 2.214 70 1 H 0.926 0.086 1.920 2.167 71 1 H 0.925 0.033 2.543 2.494 72 7 N 1.837 -0.042 22.781 7.073 73 7 N 1.034 -0.165 23.924 7.010 Mol. C6AA /au·bohr⁶ : 95135.455429 Mol. C8AA /au·bohr⁸ : 3064913.336854 Mol. α(0) /au : 485.992213 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 3.507 -- 24 C 1.478 8 C 0.988 2 Mo 0.749 25 N 0.132 2 42 Mo 6.209 -- 72 N 1.113 11 N 0.773 1 N 0.749 6 N 0.542 25 N 0.537 3 N 0.499 73 N 0.437 62 H 0.250 46 C 0.203 35 C 0.200 36 N 0.114 3 7 N 3.200 -- 46 C 1.420 4 C 0.987 2 Mo 0.499 47 N 0.103 4 6 C 3.976 -- 5 C 0.992 3 N 0.987 20 H 0.954 21 H 0.936 5 6 C 3.949 -- 4 C 0.992 23 H 0.957 22 H 0.953 6 N 0.950 6 7 N 3.558 -- 9 C 0.970 7 C 0.963 5 C 0.950 2 Mo 0.542 7 6 C 3.949 -- 8 C 0.989 6 N 0.963 15 H 0.956 14 H 0.951 8 6 C 3.957 -- 7 C 0.989 1 N 0.988 12 H 0.945 13 H 0.936 9 6 C 3.954 -- 10 C 0.988 6 N 0.970 18 H 0.953 19 H 0.952 10 6 C 3.962 -- 9 C 0.988 11 N 0.970 17 H 0.950 16 H 0.940 11 7 N 3.450 -- 35 C 1.432 10 C 0.970 2 Mo 0.773 36 N 0.124 12 1 H 0.985 -- 8 C 0.945 13 1 H 0.985 -- 8 C 0.936 14 1 H 0.989 -- 7 C 0.951 15 1 H 0.983 -- 7 C 0.956 16 1 H 0.985 -- 10 C 0.940 17 1 H 0.989 -- 10 C 0.950 18 1 H 0.985 -- 9 C 0.953 19 1 H 0.990 -- 9 C 0.952 20 1 H 0.990 -- 4 C 0.954 21 1 H 0.990 -- 4 C 0.936 22 1 H 0.988 -- 5 C 0.953 23 1 H 0.987 -- 5 C 0.957 24 6 C 3.884 -- 1 N 1.478 25 N 1.297 57 H 0.916 25 7 N 3.420 -- 24 C 1.297 26 C 1.179 2 Mo 0.537 1 N 0.132 27 O 0.126 26 6 C 3.929 -- 27 O 1.650 25 N 1.179 28 C 0.975 27 8 O 1.990 -- 26 C 1.650 25 N 0.126 28 6 C 3.984 -- 29 C 1.392 34 C 1.390 26 C 0.975 31 C 0.103 29 6 C 3.982 -- 30 C 1.444 28 C 1.392 58 H 0.967 30 6 C 3.986 -- 29 C 1.444 31 C 1.434 59 H 0.964 34 C 0.107 31 6 C 3.983 -- 30 C 1.434 32 C 1.407 60 H 0.964 28 C 0.103 32 6 C 3.942 -- 34 C 1.419 31 C 1.407 33 Br 0.983 33 35 Br 1.113 -- 32 C 0.983 34 6 C 3.988 -- 32 C 1.419 28 C 1.390 61 H 0.962 30 C 0.107 35 6 C 3.956 -- 36 N 1.510 11 N 1.432 62 H 0.651 2 Mo 0.200 36 7 N 3.088 -- 35 C 1.510 37 C 1.135 11 N 0.124 2 Mo 0.114 38 O 0.109 37 6 C 3.919 -- 38 O 1.660 36 N 1.135 39 C 1.017 38 8 O 1.967 -- 37 C 1.660 36 N 0.109 39 6 C 3.985 -- 40 C 1.383 45 C 1.380 37 C 1.017 42 C 0.100 40 6 C 3.983 -- 41 C 1.449 39 C 1.383 63 H 0.967 41 6 C 3.987 -- 40 C 1.449 42 C 1.431 64 H 0.965 45 C 0.105 42 6 C 3.980 -- 41 C 1.431 43 C 1.403 65 H 0.964 39 C 0.100 43 6 C 3.946 -- 45 C 1.432 42 C 1.403 44 Br 0.979 44 35 Br 1.106 -- 43 C 0.979 45 6 C 3.986 -- 43 C 1.432 39 C 1.380 66 H 0.964 41 C 0.105 46 6 C 3.953 -- 3 N 1.420 47 N 1.319 67 H 0.888 2 Mo 0.203 47 7 N 2.969 -- 46 C 1.319 48 C 1.243 49 O 0.140 3 N 0.103 48 6 C 3.925 -- 49 O 1.577 47 N 1.243 50 C 0.997 49 8 O 1.894 -- 48 C 1.577 47 N 0.140 50 6 C 3.983 -- 51 C 1.391 56 C 1.388 48 C 0.997 53 C 0.103 51 6 C 3.986 -- 52 C 1.449 50 C 1.391 68 H 0.965 52 6 C 3.987 -- 51 C 1.449 53 C 1.430 69 H 0.964 56 C 0.106 53 6 C 3.980 -- 52 C 1.430 54 C 1.405 70 H 0.964 50 C 0.103 54 6 C 3.939 -- 56 C 1.430 53 C 1.405 55 Br 0.972 55 35 Br 1.101 -- 54 C 0.972 56 6 C 3.986 -- 54 C 1.430 50 C 1.388 71 H 0.966 52 C 0.106 57 1 H 0.992 -- 24 C 0.916 58 1 H 0.996 -- 29 C 0.967 59 1 H 0.993 -- 30 C 0.964 60 1 H 0.992 -- 31 C 0.964 61 1 H 0.997 -- 34 C 0.962 62 1 H 0.978 -- 35 C 0.651 2 Mo 0.250 63 1 H 0.997 -- 40 C 0.967 64 1 H 0.994 -- 41 C 0.965 65 1 H 0.992 -- 42 C 0.964 66 1 H 0.996 -- 45 C 0.964 67 1 H 0.994 -- 46 C 0.888 68 1 H 0.996 -- 51 C 0.965 69 1 H 0.993 -- 52 C 0.964 70 1 H 0.992 -- 53 C 0.964 71 1 H 0.999 -- 56 C 0.966 72 7 N 3.504 -- 73 N 2.278 2 Mo 1.113 73 7 N 2.780 -- 72 N 2.278 2 Mo 0.437 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.173 -0.931 5.042 full: 7.853 -1.950 3.850 22.776 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -191.040 66.991 8.249 87.312 55.821 182.791 q+dip: -179.327 101.309 -2.581 106.208 29.474 181.908 full: -177.974 104.149 -2.495 103.638 25.155 180.469 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 897.2653928 center of mass at/Å : -6.0776341 3.0700609 5.7655704 moments of inertia/u·Å² : 0.6641703E+04 0.1940147E+05 0.2232916E+05 rotational constants/cm⁻¹ : 0.2538149E-02 0.8688841E-03 0.7549605E-03 * 77 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0089907 2 42 Mo 3 7 N 2.1187525 3 7 N 4 6 C 1.4512021 4 6 C 5 6 C 1.5274564 2 42 Mo 6 7 N 2.2605714 (max) 5 6 C 6 7 N 1.4865574 6 7 N 7 6 C 1.4823502 1 7 N 8 6 C 1.4355081 7 6 C 8 6 C 1.5416252 6 7 N 9 6 C 1.4810662 9 6 C 10 6 C 1.5405141 2 42 Mo 11 7 N 1.9562471 10 6 C 11 7 N 1.4342124 8 6 C 12 1 H 1.0971377 8 6 C 13 1 H 1.0989067 7 6 C 14 1 H 1.0936143 7 6 C 15 1 H 1.0950921 10 6 C 16 1 H 1.0980299 10 6 C 17 1 H 1.0976162 9 6 C 18 1 H 1.0952694 9 6 C 19 1 H 1.0944983 4 6 C 20 1 H 1.0968237 4 6 C 21 1 H 1.0978558 5 6 C 22 1 H 1.0919450 5 6 C 23 1 H 1.0937726 1 7 N 24 6 C 1.2985452 2 42 Mo 25 7 N 2.2056036 24 6 C 25 7 N 1.3334553 25 7 N 26 6 C 1.3578675 26 6 C 27 8 O 1.2249762 28 6 C 29 6 C 1.3922896 29 6 C 30 6 C 1.3842018 30 6 C 31 6 C 1.3856727 31 6 C 32 6 C 1.3849095 32 6 C 33 35 Br 1.9043014 28 6 C 34 6 C 1.3922436 32 6 C 34 6 C 1.3833365 11 7 N 35 6 C 1.2864625 35 6 C 36 7 N 1.2783749 36 7 N 37 6 C 1.3765831 37 6 C 38 8 O 1.2252738 39 6 C 40 6 C 1.3932046 40 6 C 41 6 C 1.3832828 41 6 C 42 6 C 1.3859620 42 6 C 43 6 C 1.3853564 43 6 C 44 35 Br 1.8941289 39 6 C 45 6 C 1.3920137 43 6 C 45 6 C 1.3800016 3 7 N 46 6 C 1.3095592 46 6 C 47 7 N 1.3295268 47 7 N 48 6 C 1.3517777 48 6 C 49 8 O 1.2397229 50 6 C 51 6 C 1.3907817 51 6 C 52 6 C 1.3836195 52 6 C 53 6 C 1.3856999 53 6 C 54 6 C 1.3851988 54 6 C 55 35 Br 1.9029542 50 6 C 56 6 C 1.3910553 54 6 C 56 6 C 1.3793675 24 6 C 57 1 H 1.0940912 29 6 C 58 1 H 1.0793155 30 6 C 59 1 H 1.0785682 31 6 C 60 1 H 1.0787369 34 6 C 61 1 H 1.0811974 2 42 Mo 62 1 H 1.8770974 35 6 C 62 1 H 1.1829664 40 6 C 63 1 H 1.0802333 41 6 C 64 1 H 1.0788294 42 6 C 65 1 H 1.0791529 45 6 C 66 1 H 1.0786044 46 6 C 67 1 H 1.0996805 51 6 C 68 1 H 1.0779448 (min) 52 6 C 69 1 H 1.0788776 53 6 C 70 1 H 1.0787864 56 6 C 71 1 H 1.0814398 2 42 Mo 72 7 N 1.8445540 72 7 N 73 7 N 1.1323824 * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0918143 1.1829664 1.0779448 6 C 6 C 21 1.4079901 1.5416252 1.3793675 6 C 7 N 15 1.3795366 1.4865574 1.2783749 7 N 7 N 1 1.1323824 1.1323824 1.1323824 6 C 8 O 3 1.2299910 1.2397229 1.2249762 6 C 35 Br 3 1.9004615 1.9043014 1.8941289 1 H 42 Mo 1 1.8770974 1.8770974 1.8770974 7 N 42 Mo 6 2.0657866 2.2605714 1.8445540 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -8.28 8.85 10.89 15.27 20.97 22.24 eigval : 31.54 42.59 47.37 49.75 55.04 55.26 eigval : 65.44 72.92 84.75 91.12 94.30 102.64 eigval : 112.53 117.70 139.01 145.68 149.70 156.33 eigval : 166.01 170.73 171.69 179.95 185.43 206.00 eigval : 207.26 214.52 229.71 236.21 242.71 260.73 eigval : 267.71 274.36 276.72 281.45 283.82 292.55 eigval : 297.87 304.27 316.65 329.28 336.08 343.21 eigval : 357.10 369.27 384.00 389.08 391.02 400.95 eigval : 410.60 412.11 424.84 442.55 449.27 451.04 eigval : 460.31 468.72 472.55 481.45 499.05 504.69 eigval : 508.78 544.04 548.43 567.00 592.88 616.76 eigval : 618.85 620.25 633.30 634.74 635.10 639.95 eigval : 656.27 658.14 676.29 702.83 706.13 708.85 eigval : 716.47 736.31 787.06 796.11 796.43 800.71 eigval : 814.91 820.03 845.02 856.28 865.83 877.42 eigval : 881.14 889.51 891.36 892.82 896.75 898.78 eigval : 901.08 906.69 921.74 922.69 926.40 933.38 eigval : 954.13 971.60 979.13 983.44 986.73 1010.66 eigval : 1025.51 1037.51 1040.99 1059.31 1079.09 1094.99 eigval : 1097.33 1097.94 1099.07 1102.81 1109.47 1114.51 eigval : 1118.14 1120.09 1139.05 1144.88 1146.76 1157.95 eigval : 1168.40 1169.86 1173.85 1174.04 1174.92 1183.35 eigval : 1184.91 1220.03 1226.95 1242.47 1245.37 1249.37 eigval : 1254.48 1257.12 1260.35 1274.33 1288.27 1297.42 eigval : 1301.20 1306.48 1313.82 1321.28 1324.94 1333.96 eigval : 1337.32 1356.26 1364.17 1402.01 1409.01 1410.77 eigval : 1425.48 1426.00 1438.91 1440.23 1442.13 1443.05 eigval : 1447.28 1453.47 1462.19 1470.08 1511.95 1550.78 eigval : 1557.75 1562.89 1564.23 1568.51 1575.74 1579.25 eigval : 1583.37 1609.10 1626.27 1637.25 1760.22 2020.37 eigval : 2114.99 2826.88 2888.60 2891.60 2899.20 2901.39 eigval : 2919.57 2922.36 2926.35 2942.28 2946.90 2954.38 eigval : 2956.89 2968.32 2986.26 3069.08 3078.27 3090.46 eigval : 3096.89 3097.75 3099.76 3103.72 3107.27 3108.47 eigval : 3109.02 3112.00 3113.35 reduced masses (amu) 1: 42.88 2: 39.75 3: 41.38 4: 48.63 5: 50.29 6: 30.91 7: 44.76 8: 41.29 9: 58.26 10: 48.13 11: 27.74 12: 36.75 13: 26.28 14: 27.10 15: 42.79 16: 36.56 17: 23.45 18: 33.46 19: 17.81 20: 17.76 21: 20.76 22: 14.79 23: 29.44 24: 23.94 25: 16.44 26: 20.99 27: 15.35 28: 17.03 29: 20.18 30: 17.81 31: 16.72 32: 14.60 33: 15.59 34: 18.15 35: 16.63 36: 23.97 37: 16.60 38: 18.43 39: 24.06 40: 16.23 41: 22.94 42: 17.87 43: 15.40 44: 28.19 45: 24.40 46: 34.86 47: 34.08 48: 22.14 49: 21.86 50: 18.55 51: 19.04 52: 14.38 53: 10.82 54: 21.05 55: 14.07 56: 14.00 57: 12.63 58: 9.57 59: 9.93 60: 11.43 61: 23.46 62: 10.24 63: 12.61 64: 12.28 65: 11.78 66: 12.30 67: 13.06 68: 13.54 69: 16.89 70: 14.55 71: 14.86 72: 15.30 73: 12.77 74: 35.22 75: 12.27 76: 13.86 77: 11.48 78: 12.00 79: 12.12 80: 12.11 81: 10.79 82: 10.62 83: 10.67 84: 11.91 85: 13.02 86: 12.88 87: 12.41 88: 10.53 89: 10.18 90: 10.61 91: 10.96 92: 12.38 93: 6.21 94: 5.13 95: 5.02 96: 4.98 97: 10.72 98: 6.16 99: 5.60 100: 5.57 101: 5.62 102: 8.04 103: 3.47 104: 9.27 105: 3.27 106: 3.44 107: 4.12 108: 9.77 109: 3.97 110: 4.00 111: 8.15 112: 3.78 113: 3.67 114: 3.58 115: 9.11 116: 10.62 117: 10.37 118: 10.67 119: 11.21 120: 8.00 121: 10.13 122: 6.41 123: 7.58 124: 10.30 125: 8.57 126: 5.88 127: 6.36 128: 9.69 129: 7.08 130: 7.21 131: 3.84 132: 6.09 133: 4.58 134: 7.00 135: 9.36 136: 4.15 137: 9.35 138: 8.58 139: 3.87 140: 3.27 141: 4.19 142: 2.37 143: 1.65 144: 3.73 145: 4.50 146: 4.93 147: 7.18 148: 8.31 149: 7.10 150: 5.49 151: 5.85 152: 7.00 153: 5.24 154: 4.05 155: 4.57 156: 4.29 157: 3.91 158: 4.10 159: 11.99 160: 11.91 161: 11.98 162: 11.50 163: 3.72 164: 4.85 165: 10.16 166: 9.42 167: 9.64 168: 9.51 169: 7.35 170: 6.87 171: 9.20 172: 9.10 173: 9.18 174: 2.56 175: 2.04 176: 1.89 177: 2.03 178: 1.95 179: 4.72 180: 12.27 181: 11.61 182: 11.81 183: 11.79 184: 11.82 185: 11.63 186: 11.60 187: 11.66 188: 12.85 189: 13.33 190: 13.34 191: 12.66 192: 1.57 193: 14.02 194: 1.73 195: 1.85 196: 1.90 197: 1.92 198: 1.78 199: 1.53 200: 1.61 201: 1.54 202: 1.75 203: 1.78 204: 1.76 205: 1.77 206: 1.71 207: 1.73 208: 1.84 209: 1.83 210: 1.79 211: 1.78 212: 1.78 213: 1.82 214: 1.84 215: 1.85 216: 1.89 217: 1.85 218: 1.91 219: 1.88 IR intensities (km·mol⁻¹) 1: 0.22 2: 0.22 3: 0.28 4: 0.27 5: 0.50 6: 1.65 7: 1.34 8: 0.23 9: 0.07 10: 1.37 11: 1.24 12: 3.43 13: 1.45 14: 0.34 15: 1.76 16: 1.30 17: 9.33 18: 0.50 19: 1.77 20: 0.48 21: 1.89 22: 2.10 23: 11.86 24: 4.80 25: 4.80 26: 8.31 27: 0.48 28: 0.23 29: 1.35 30: 1.05 31: 3.08 32: 0.75 33: 1.09 34: 3.31 35: 1.39 36: 11.08 37: 4.64 38: 2.96 39: 8.17 40: 7.10 41: 1.44 42: 4.41 43: 5.53 44: 1.86 45: 4.14 46: 1.62 47: 4.65 48: 4.69 49: 10.23 50: 4.59 51: 7.34 52: 18.43 53: 2.95 54: 13.57 55: 0.35 56: 11.13 57: 7.09 58: 0.16 59: 1.48 60: 1.58 61: 9.34 62: 0.50 63: 3.81 64: 15.59 65: 2.47 66: 1.36 67: 1.22 68: 10.89 69: 75.68 70: 21.74 71: 4.34 72: 8.48 73: 11.31 74: 14.38 75: 8.75 76: 13.01 77: 1.17 78: 17.15 79: 5.88 80: 10.12 81: 4.95 82: 0.02 83: 1.42 84: 27.37 85: 2.53 86: 40.99 87: 47.45 88: 71.75 89: 5.07 90: 19.49 91: 17.33 92:123.09 93: 46.98 94: 31.02 95: 16.29 96: 13.96 97: 21.95 98: 8.80 99: 0.75 100: 2.27 101: 14.84 102:101.46 103: 3.51 104:110.94 105: 1.61 106: 0.93 107: 0.37 108:115.97 109: 1.19 110: 4.39 111: 23.31 112: 0.12 113: 0.87 114: 0.18 115: 0.77 116: 15.00 117: 9.60 118: 21.80 119: 21.45 120: 19.29 121: 3.98 122: 4.69 123: 22.43 124: 40.18 125: 8.84 126: 9.08 127: 11.09 128: 11.01 129: 16.77 130: 4.06 131: 11.62 132: 22.73 133: 8.86 134: 15.50 135: 45.66 136: 13.41 137: 17.44 138: 26.06 139: 26.57 140: 3.06 141: 43.33 142: 12.11 143: 3.01 144: 5.25 145: 15.76 146: 5.89 147:418.85 148: 65.52 149:380.21 150: 5.72 151:185.71 152:186.86 153:122.34 154: 18.52 155: 54.11 156: 34.29 157: 5.74 158: 91.02 159: 4.73 160:169.06 161: 14.14 162:594.05 163: 23.83 164:324.38 165:****** 166: 17.04 167: 30.10 168: 21.13 169:302.45 170:389.83 171: 27.18 172: 94.34 173: 30.06 174: 13.58 175: 30.26 176: 19.63 177: 75.67 178: 18.81 179:114.14 180:303.32 181: 31.02 182: 65.03 183:198.25 184:370.18 185: 14.17 186: 6.12 187: 19.94 188: 98.45 189: 32.45 190:****** 191:****** 192:207.66 193:****** 194: 82.56 195: 0.90 196: 10.28 197: 10.78 198: 8.43 199: 9.04 200: 5.07 201: 16.96 202: 3.39 203: 2.35 204: 1.04 205: 5.86 206: 5.68 207: 0.27 208: 17.58 209: 23.42 210: 8.78 211: 3.26 212: 1.52 213: 10.80 214: 12.79 215: 5.93 216: 5.74 217: 5.30 218: 4.40 219: 10.65 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 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 8.2845628288523585 ................................................... : SETUP : :.................................................: : # frequencies 213 : : # 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 8.28 -2.49997 ( 0.08%) -1.58905 ( 99.92%) -1.58973 2 8.85 -2.46071 ( 0.10%) -1.56942 ( 99.90%) -1.57029 3 10.89 -2.33799 ( 0.22%) -1.50805 ( 99.78%) -1.50991 4 15.27 -2.13765 ( 0.86%) -1.40786 ( 99.14%) -1.41416 5 20.97 -1.94990 ( 3.00%) -1.31393 ( 97.00%) -1.33302 6 22.24 -1.91521 ( 3.77%) -1.29657 ( 96.23%) -1.31986 7 31.54 -1.70842 ( 13.67%) -1.19303 ( 86.33%) -1.26349 8 42.59 -1.53097 ( 34.48%) -1.10407 ( 65.52%) -1.25129 9 47.37 -1.46811 ( 44.63%) -1.07252 ( 55.37%) -1.24906 10 49.75 -1.43924 ( 49.50%) -1.05802 ( 50.50%) -1.24673 11 55.04 -1.37970 ( 59.49%) -1.02809 ( 40.51%) -1.23726 12 55.26 -1.37736 ( 59.87%) -1.02692 ( 40.13%) -1.23673 13 65.44 -1.27786 ( 74.58%) -0.97682 ( 25.42%) -1.20135 14 72.92 -1.21431 ( 81.90%) -0.94475 ( 18.10%) -1.16552 15 84.75 -1.12636 ( 89.19%) -0.90024 ( 10.81%) -1.10192 16 91.12 -1.08404 ( 91.69%) -0.87876 ( 8.31%) -1.06698 17 94.30 -1.06402 ( 92.68%) -0.86858 ( 7.32%) -1.04971 18 102.64 -1.01478 ( 94.67%) -0.84349 ( 5.33%) -1.00565 19 112.53 -0.96148 ( 96.25%) -0.81624 ( 3.75%) -0.95603 20 117.70 -0.93554 ( 96.85%) -0.80293 ( 3.15%) -0.93136 21 139.01 -0.84001 ( 98.35%) -0.75362 ( 1.65%) -0.83858 22 145.68 -0.81331 ( 98.63%) -0.73974 ( 1.37%) -0.81230 23 149.70 -0.79784 ( 98.77%) -0.73168 ( 1.23%) -0.79703 24 156.33 -0.77332 ( 98.96%) -0.71885 ( 1.04%) -0.77276 25 166.01 -0.73948 ( 99.18%) -0.70106 ( 0.82%) -0.73917 26 170.73 -0.72375 ( 99.27%) -0.69275 ( 0.73%) -0.72352 27 171.69 -0.72058 ( 99.29%) -0.69108 ( 0.71%) -0.72037 28 179.95 -0.69437 ( 99.41%) -0.67717 ( 0.59%) -0.69427 29 185.43 -0.67769 ( 99.47%) -0.66827 ( 0.53%) -0.67764 30 206.00 -0.61980 ( 99.65%) -0.63711 ( 0.35%) -0.61986 31 207.26 -0.61647 ( 99.66%) -0.63530 ( 0.34%) -0.61653 32 214.52 -0.59775 ( 99.71%) -0.62510 ( 0.29%) -0.59783 33 229.71 -0.56088 ( 99.78%) -0.60484 ( 0.22%) -0.56098 34 236.21 -0.54598 ( 99.80%) -0.59657 ( 0.20%) -0.54608 35 242.71 -0.53157 ( 99.82%) -0.58853 ( 0.18%) -0.53167 36 260.73 -0.49400 ( 99.86%) -0.56732 ( 0.14%) -0.49410 37 267.71 -0.48030 ( 99.88%) -0.55949 ( 0.12%) -0.48040 38 274.36 -0.46767 ( 99.89%) -0.55222 ( 0.11%) -0.46776 39 276.72 -0.46328 ( 99.89%) -0.54968 ( 0.11%) -0.46338 40 281.45 -0.45464 ( 99.90%) -0.54467 ( 0.10%) -0.45473 41 283.82 -0.45037 ( 99.90%) -0.54218 ( 0.10%) -0.45046 42 292.55 -0.43505 ( 99.91%) -0.53320 ( 0.09%) -0.43513 43 297.87 -0.42600 ( 99.92%) -0.52786 ( 0.08%) -0.42608 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.683E+22 25910.306 149.454 166.066 ROT 0.130E+09 888.752 2.981 40.103 INT 0.885E+30 26799.059 152.435 206.168 TR 0.260E+29 1481.254 4.968 46.237 TOT 28280.3126 157.4029 252.4058 1056.0660 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.450675E-01 0.566024E+00 0.119926E+00 0.446098E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -130.632283823744 Eh :: ::.................................................:: :: total energy -131.078381646226 Eh :: :: zero point energy 0.520956432070 Eh :: :: G(RRHO) w/o ZPVE -0.074858609589 Eh :: :: G(RRHO) contrib. 0.446097822481 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -131.078381646226 Eh | | TOTAL ENTHALPY -130.512357667430 Eh | | TOTAL FREE ENERGY -130.632283823744 Eh | | GRADIENT NORM 0.000395285598 Eh/α | | HOMO-LUMO GAP 1.381403485224 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:53.916 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 27.769 sec * cpu-time: 0 d, 0 h, 5 min, 23.914 sec * ratio c/w: 11.664 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.266 sec * cpu-time: 0 d, 0 h, 0 min, 3.167 sec * ratio c/w: 11.911 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 14.722 sec * cpu-time: 0 d, 0 h, 2 min, 52.924 sec * ratio c/w: 11.746 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 12.526 sec * cpu-time: 0 d, 0 h, 2 min, 25.416 sec * ratio c/w: 11.609 speedup