----------------------------------------------------------- | ===================== | | 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 09:42:59.139 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111121112111111111111111111111111111111111111111111111111111 1111111111122 # atoms in fragment 1/2: 81 4 fragment masses (1/2) : 525.67 30.03 CMA distance (Bohr) : 4.208 constraining FC (au) : 0.0500 ######################################################################## [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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 193 : : # atomic orbitals 192 : : # shells 120 : : # electrons 195 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : 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 -104.8604319 -0.104860E+03 0.250E-05 2.02 0.0 T 2 -104.8604319 0.142819E-10 0.644E-05 2.02 168.3 T 3 -104.8604319 -0.161151E-10 0.129E-05 2.02 838.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6708504 -18.2548 ... ... ... ... 92 2.0000 -0.3802803 -10.3480 93 2.0000 -0.3745997 -10.1934 94 2.0000 -0.3427543 -9.3268 95 2.0000 -0.3349439 -9.1143 96 2.0000 -0.3239278 -8.8145 97 1.9232 -0.2836134 -7.7175 98 1.0768 -0.2788885 -7.5889 (HOMO) 99 -0.2047893 -5.5726 (LUMO) 100 -0.2003958 -5.4530 101 -0.1948886 -5.3032 102 -0.1923152 -5.2332 103 -0.1905200 -5.1843 ... ... ... 192 1.6927140 46.0611 ------------------------------------------------------------- HL-Gap 0.0740992 Eh 2.0163 eV Fermi-level -0.2615449 Eh -7.1170 eV SCC (total) 0 d, 0 h, 0 min, 0.092 sec SCC setup ... 0 min, 0.003 sec ( 3.468%) Dispersion ... 0 min, 0.002 sec ( 2.324%) classical contributions ... 0 min, 0.000 sec ( 0.352%) integral evaluation ... 0 min, 0.012 sec ( 12.899%) iterations ... 0 min, 0.031 sec ( 33.484%) molecular gradient ... 0 min, 0.042 sec ( 46.265%) printout ... 0 min, 0.001 sec ( 1.167%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -103.508011154524 Eh :: :: total w/o Gsasa/hb -103.478927803674 Eh :: :: gradient norm 0.093969941705 Eh/a0 :: :: HOMO-LUMO gap 2.016340724683 eV :: ::.................................................:: :: SCC energy -104.860431946260 Eh :: :: -> isotropic ES 0.075782747357 Eh :: :: -> anisotropic ES 0.037462134097 Eh :: :: -> anisotropic XC 0.078377014807 Eh :: :: -> dispersion -0.112513933805 Eh :: :: -> Gsolv -0.033815997839 Eh :: :: -> Gelec -0.004732646990 Eh :: :: -> Gsasa -0.033607230721 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.346045384658 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 255 : : ANC micro-cycles 20 : : degrees of freedom 249 : :.................................................: : 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 9.9786614130244113E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010016 0.010077 0.010138 0.010201 0.010453 0.010550 0.010712 0.010754 0.011096 0.011178 0.011264 Highest eigenvalues 1.469345 1.471626 1.829267 1.831849 1.833198 2.298200 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -104.8604319 -0.104860E+03 0.137E-05 2.02 0.0 T 2 -104.8604319 0.549960E-11 0.319E-05 2.02 340.5 T 3 -104.8604319 -0.765965E-11 0.923E-06 2.02 1175.1 T SCC iter. ... 0 min, 0.024 sec gradient ... 0 min, 0.042 sec * total energy : -103.5080112 Eh change -0.1548983E-11 Eh gradient norm : 0.0939699 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3480882 α lambda -0.1964803E-01 maximum displ.: 0.1239683 α in ANC's #70, #69, #158, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -104.9430774 -0.104943E+03 0.328E-01 2.13 0.0 T 2 -104.9388351 0.424235E-02 0.703E-01 2.13 1.0 T 3 -104.9449559 -0.612083E-02 0.190E-01 2.13 1.0 T 4 -104.9451214 -0.165513E-03 0.962E-02 2.13 1.0 T 5 -104.9451016 0.198331E-04 0.107E-01 2.13 1.0 T 6 -104.9451561 -0.544778E-04 0.338E-02 2.14 1.0 T 7 -104.9451642 -0.815574E-05 0.157E-02 2.14 1.0 T 8 -104.9451655 -0.130319E-05 0.468E-03 2.14 2.3 T 9 -104.9451655 -0.204559E-07 0.318E-03 2.14 3.4 T 10 -104.9451657 -0.116565E-06 0.186E-03 2.14 5.8 T 11 -104.9451657 -0.908446E-08 0.119E-03 2.14 9.1 T 12 -104.9451657 -0.161573E-07 0.373E-04 2.14 29.1 T 13 -104.9451657 0.714252E-09 0.220E-04 2.14 49.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -103.5217671 Eh change -0.1375596E-01 Eh gradient norm : 0.0390930 Eh/α predicted -0.1101638E-01 ( -19.92%) displ. norm : 0.3448405 α lambda -0.6260941E-02 maximum displ.: 0.1334961 α in ANC's #70, #69, #57, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -104.9865573 -0.104987E+03 0.318E-01 2.20 0.0 T 2 -104.9834283 0.312896E-02 0.722E-01 2.17 1.0 T 3 -104.9879385 -0.451018E-02 0.164E-01 2.19 1.0 T 4 -104.9881163 -0.177832E-03 0.813E-02 2.19 1.0 T 5 -104.9881037 0.125785E-04 0.845E-02 2.19 1.0 T 6 -104.9881382 -0.345024E-04 0.260E-02 2.19 1.0 T 7 -104.9881426 -0.439008E-05 0.134E-02 2.19 1.0 T 8 -104.9881441 -0.146847E-05 0.328E-03 2.19 3.3 T 9 -104.9881441 -0.373167E-07 0.209E-03 2.19 5.2 T 10 -104.9881442 -0.474309E-07 0.138E-03 2.19 7.9 T 11 -104.9881442 -0.672479E-08 0.824E-04 2.19 13.2 T 12 -104.9881442 -0.663185E-08 0.288E-04 2.19 37.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.042 sec * total energy : -103.5243152 Eh change -0.2548064E-02 Eh gradient norm : 0.0198169 Eh/α predicted -0.3505315E-02 ( 37.57%) displ. norm : 0.3158662 α lambda -0.2382666E-02 maximum displ.: 0.1363186 α in ANC's #29, #28, #11, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -104.9810343 -0.104981E+03 0.291E-01 2.25 0.0 T 2 -104.9792716 0.176269E-02 0.653E-01 2.21 1.0 T 3 -104.9816338 -0.236223E-02 0.105E-01 2.23 1.0 T 4 -104.9812839 0.349858E-03 0.126E-01 2.23 1.0 T 5 -104.9817187 -0.434795E-03 0.277E-02 2.23 1.0 T 6 -104.9817193 -0.546670E-06 0.192E-02 2.23 1.0 T 7 -104.9817226 -0.334582E-05 0.105E-02 2.23 1.0 T 8 -104.9817231 -0.455396E-06 0.514E-03 2.23 2.1 T 9 -104.9817233 -0.225084E-06 0.125E-03 2.23 8.7 T 10 -104.9817233 -0.735251E-08 0.693E-04 2.23 15.7 T 11 -104.9817233 -0.931564E-09 0.572E-04 2.23 19.0 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.042 sec * total energy : -103.5226532 Eh change 0.1661975E-02 Eh gradient norm : 0.0471152 Eh/α predicted -0.1310190E-02 (-178.83%) displ. norm : 0.2261919 α lambda -0.5774593E-02 maximum displ.: 0.1205187 α in ANC's #29, #14, #28, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -104.9777330 -0.104978E+03 0.342E-01 2.16 0.0 T 2 -104.9725046 0.522837E-02 0.922E-01 2.22 1.0 T 3 -104.9791793 -0.667468E-02 0.145E-01 2.19 1.0 T 4 -104.9793880 -0.208736E-03 0.115E-01 2.19 1.0 T 5 -104.9793682 0.197992E-04 0.141E-01 2.19 1.0 T 6 -104.9795349 -0.166666E-03 0.227E-02 2.19 1.0 T 7 -104.9795393 -0.439719E-05 0.126E-02 2.19 1.0 T 8 -104.9795408 -0.147049E-05 0.326E-03 2.19 3.3 T 9 -104.9795409 -0.140296E-06 0.204E-03 2.19 5.3 T 10 -104.9795409 -0.169585E-07 0.161E-03 2.19 6.8 T 11 -104.9795409 -0.161725E-08 0.104E-03 2.19 10.4 T 12 -104.9795409 -0.157934E-07 0.211E-04 2.19 51.3 T 13 -104.9795409 0.162245E-09 0.147E-04 2.19 73.6 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.042 sec * total energy : -103.5253069 Eh change -0.2653742E-02 Eh gradient norm : 0.0134509 Eh/α predicted -0.3035036E-02 ( 14.37%) displ. norm : 0.1723002 α lambda -0.6143628E-03 maximum displ.: 0.0770404 α in ANC's #12, #16, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -104.9832423 -0.104983E+03 0.710E-02 2.18 0.0 T 2 -104.9830537 0.188660E-03 0.139E-01 2.18 1.0 T 3 -104.9833294 -0.275713E-03 0.427E-02 2.18 1.0 T 4 -104.9833305 -0.117643E-05 0.351E-02 2.18 1.0 T 5 -104.9833384 -0.783276E-05 0.271E-02 2.18 1.0 T 6 -104.9833395 -0.109614E-05 0.113E-02 2.18 1.0 T 7 -104.9833411 -0.162885E-05 0.397E-03 2.18 2.7 T 8 -104.9833412 -0.548715E-07 0.134E-03 2.18 8.1 T 9 -104.9833412 -0.947681E-08 0.706E-04 2.18 15.4 T 10 -104.9833412 -0.354949E-08 0.359E-04 2.18 30.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.042 sec * total energy : -103.5256895 Eh change -0.3825814E-03 Eh gradient norm : 0.0045594 Eh/α predicted -0.3163030E-03 ( -17.32%) displ. norm : 0.3257325 α lambda -0.5469630E-03 maximum displ.: 0.1517072 α in ANC's #12, #16, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -104.9837140 -0.104984E+03 0.544E-02 2.18 0.0 T 2 -104.9836441 0.699354E-04 0.834E-02 2.17 1.0 T 3 -104.9837521 -0.108026E-03 0.321E-02 2.18 1.0 T 4 -104.9837458 0.635135E-05 0.367E-02 2.18 1.0 T 5 -104.9837483 -0.251716E-05 0.259E-02 2.18 1.0 T 6 -104.9837536 -0.529407E-05 0.692E-03 2.18 1.6 T 7 -104.9837542 -0.596570E-06 0.317E-03 2.18 3.4 T 8 -104.9837543 -0.842543E-07 0.782E-04 2.18 13.9 T 9 -104.9837543 -0.365932E-08 0.454E-04 2.18 23.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.042 sec * total energy : -103.5261262 Eh change -0.4367192E-03 Eh gradient norm : 0.0072258 Eh/α predicted -0.3024939E-03 ( -30.73%) displ. norm : 0.5041434 α lambda -0.6565376E-03 maximum displ.: 0.2277364 α in ANC's #12, #16, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -104.9807054 -0.104981E+03 0.803E-02 2.17 0.0 T 2 -104.9806613 0.441102E-04 0.133E-01 2.17 1.0 T 3 -104.9807107 -0.494293E-04 0.523E-02 2.17 1.0 T 4 -104.9806986 0.120479E-04 0.736E-02 2.17 1.0 T 5 -104.9807145 -0.158393E-04 0.139E-02 2.17 1.0 T 6 -104.9807160 -0.151157E-05 0.402E-03 2.17 2.7 T 7 -104.9807161 -0.812156E-07 0.131E-03 2.17 8.3 T 8 -104.9807161 -0.237906E-07 0.888E-04 2.17 12.2 T 9 -104.9807161 -0.415554E-08 0.573E-04 2.17 18.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.042 sec * total energy : -103.5266017 Eh change -0.4754817E-03 Eh gradient norm : 0.0062252 Eh/α predicted -0.4116953E-03 ( -13.42%) displ. norm : 0.4197036 α lambda -0.3807370E-03 maximum displ.: 0.1862459 α in ANC's #12, #5, #16, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -104.9812254 -0.104981E+03 0.707E-02 2.16 0.0 T 2 -104.9811524 0.729880E-04 0.152E-01 2.16 1.0 T 3 -104.9812335 -0.810591E-04 0.401E-02 2.16 1.0 T 4 -104.9812267 0.683828E-05 0.552E-02 2.16 1.0 T 5 -104.9812349 -0.823712E-05 0.120E-02 2.16 1.0 T 6 -104.9812363 -0.139019E-05 0.240E-03 2.16 4.5 T 7 -104.9812363 -0.439776E-07 0.114E-03 2.16 9.6 T 8 -104.9812364 -0.246921E-07 0.590E-04 2.16 18.4 T 9 -104.9812364 -0.134264E-08 0.341E-04 2.16 31.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.042 sec * total energy : -103.5268852 Eh change -0.2834552E-03 Eh gradient norm : 0.0047752 Eh/α predicted -0.2238999E-03 ( -21.01%) displ. norm : 0.3618440 α lambda -0.2939547E-03 maximum displ.: 0.1857152 α in ANC's #5, #12, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -104.9834446 -0.104983E+03 0.609E-02 2.15 0.0 T 2 -104.9833724 0.721457E-04 0.141E-01 2.15 1.0 T 3 -104.9834552 -0.827863E-04 0.304E-02 2.15 1.0 T 4 -104.9834366 0.186393E-04 0.493E-02 2.15 1.0 T 5 -104.9834534 -0.167877E-04 0.144E-02 2.15 1.0 T 6 -104.9834574 -0.407662E-05 0.246E-03 2.15 4.4 T 7 -104.9834575 -0.689477E-07 0.111E-03 2.15 9.8 T 8 -104.9834575 -0.137588E-07 0.731E-04 2.15 14.8 T 9 -104.9834575 -0.359340E-08 0.365E-04 2.15 29.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.042 sec * total energy : -103.5271125 Eh change -0.2273573E-03 Eh gradient norm : 0.0029681 Eh/α predicted -0.1662205E-03 ( -26.89%) displ. norm : 0.3388041 α lambda -0.2599156E-03 maximum displ.: 0.1920506 α in ANC's #5, #12, #4, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -104.9857507 -0.104986E+03 0.641E-02 2.13 0.0 T 2 -104.9856606 0.901293E-04 0.163E-01 2.13 1.0 T 3 -104.9857624 -0.101768E-03 0.268E-02 2.13 1.0 T 4 -104.9857452 0.171563E-04 0.428E-02 2.13 1.0 T 5 -104.9857616 -0.163572E-04 0.891E-03 2.13 1.2 T 6 -104.9857636 -0.200238E-05 0.308E-03 2.13 3.5 T 7 -104.9857637 -0.152764E-06 0.122E-03 2.13 8.9 T 8 -104.9857637 -0.643492E-08 0.977E-04 2.13 11.1 T 9 -104.9857637 -0.389215E-08 0.346E-04 2.13 31.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.042 sec * total energy : -103.5273102 Eh change -0.1976632E-03 Eh gradient norm : 0.0036844 Eh/α predicted -0.1448791E-03 ( -26.70%) displ. norm : 0.3280260 α lambda -0.2211529E-03 maximum displ.: 0.1960663 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -104.9864277 -0.104986E+03 0.504E-02 2.11 0.0 T 2 -104.9864002 0.274536E-04 0.918E-02 2.12 1.0 T 3 -104.9864327 -0.324429E-04 0.309E-02 2.11 1.0 T 4 -104.9864252 0.750104E-05 0.309E-02 2.11 1.0 T 5 -104.9864339 -0.870088E-05 0.702E-03 2.11 1.5 T 6 -104.9864345 -0.634263E-06 0.414E-03 2.11 2.6 T 7 -104.9864346 -0.719825E-07 0.100E-03 2.11 10.8 T 8 -104.9864346 0.108321E-07 0.103E-03 2.11 10.5 T 9 -104.9864346 -0.169339E-07 0.342E-04 2.11 31.8 T 10 -104.9864346 -0.959886E-09 0.203E-04 2.11 53.4 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.042 sec * total energy : -103.5274795 Eh change -0.1693098E-03 Eh gradient norm : 0.0039922 Eh/α predicted -0.1224756E-03 ( -27.66%) displ. norm : 0.3418487 α lambda -0.2124446E-03 maximum displ.: 0.2067084 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -104.9860387 -0.104986E+03 0.481E-02 2.10 0.0 T 2 -104.9860336 0.506360E-05 0.505E-02 2.10 1.0 T 3 -104.9860357 -0.207031E-05 0.504E-02 2.09 1.0 T 4 -104.9860366 -0.894019E-06 0.239E-02 2.09 1.0 T 5 -104.9860433 -0.668726E-05 0.782E-03 2.10 1.4 T 6 -104.9860437 -0.445393E-06 0.370E-03 2.09 2.9 T 7 -104.9860438 -0.613819E-07 0.876E-04 2.09 12.4 T 8 -104.9860438 0.197290E-07 0.105E-03 2.09 10.3 T 9 -104.9860438 -0.231293E-07 0.276E-04 2.09 39.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.042 sec * total energy : -103.5276444 Eh change -0.1648845E-03 Eh gradient norm : 0.0033963 Eh/α predicted -0.1186402E-03 ( -28.05%) displ. norm : 0.3581767 α lambda -0.2035083E-03 maximum displ.: 0.2187819 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -104.9849574 -0.104985E+03 0.452E-02 2.07 0.0 T 2 -104.9849575 -0.166308E-07 0.324E-02 2.07 1.0 T 3 -104.9849475 0.998625E-05 0.485E-02 2.07 1.0 T 4 -104.9849587 -0.112292E-04 0.205E-02 2.07 1.0 T 5 -104.9849608 -0.207568E-05 0.902E-03 2.07 1.2 T 6 -104.9849613 -0.498659E-06 0.376E-03 2.07 2.9 T 7 -104.9849613 -0.601899E-07 0.712E-04 2.07 15.2 T 8 -104.9849613 0.963534E-08 0.767E-04 2.07 14.1 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.042 sec * total energy : -103.5278015 Eh change -0.1571247E-03 Eh gradient norm : 0.0028772 Eh/α predicted -0.1148092E-03 ( -26.93%) displ. norm : 0.3547588 α lambda -0.1870574E-03 maximum displ.: 0.2167056 α in ANC's #5, #4, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -104.9841236 -0.104984E+03 0.489E-02 2.06 0.0 T 2 -104.9841071 0.164847E-04 0.772E-02 2.06 1.0 T 3 -104.9841254 -0.182906E-04 0.324E-02 2.06 1.0 T 4 -104.9841186 0.677532E-05 0.255E-02 2.05 1.0 T 5 -104.9841273 -0.868599E-05 0.534E-03 2.06 2.0 T 6 -104.9841277 -0.326993E-06 0.262E-03 2.06 4.1 T 7 -104.9841277 -0.504947E-07 0.753E-04 2.06 14.4 T 8 -104.9841277 0.162388E-07 0.921E-04 2.06 11.8 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.042 sec * total energy : -103.5279412 Eh change -0.1397044E-03 Eh gradient norm : 0.0032694 Eh/α predicted -0.1053019E-03 ( -24.63%) displ. norm : 0.3515469 α lambda -0.1764040E-03 maximum displ.: 0.2146907 α in ANC's #5, #11, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -104.9835290 -0.104984E+03 0.517E-02 2.04 0.0 T 2 -104.9834927 0.363258E-04 0.108E-01 2.04 1.0 T 3 -104.9835334 -0.406840E-04 0.262E-02 2.04 1.0 T 4 -104.9835253 0.808963E-05 0.350E-02 2.04 1.0 T 5 -104.9835342 -0.894333E-05 0.424E-03 2.04 2.6 T 6 -104.9835345 -0.243981E-06 0.220E-03 2.04 4.9 T 7 -104.9835345 -0.540987E-07 0.858E-04 2.04 12.6 T 8 -104.9835345 0.579122E-08 0.659E-04 2.04 16.5 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.042 sec * total energy : -103.5280664 Eh change -0.1251469E-03 Eh gradient norm : 0.0036129 Eh/α predicted -0.9910562E-04 ( -20.81%) displ. norm : 0.3093209 α lambda -0.1511978E-03 maximum displ.: 0.1846660 α in ANC's #5, #11, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -104.9840081 -0.104984E+03 0.487E-02 2.04 0.0 T 2 -104.9839738 0.343338E-04 0.106E-01 2.04 1.0 T 3 -104.9840122 -0.384046E-04 0.239E-02 2.04 1.0 T 4 -104.9840098 0.236666E-05 0.316E-02 2.04 1.0 T 5 -104.9840130 -0.314765E-05 0.343E-03 2.04 3.2 T 6 -104.9840130 -0.460429E-07 0.281E-03 2.04 3.9 T 7 -104.9840131 -0.322261E-07 0.521E-04 2.04 20.8 T 8 -104.9840131 -0.170721E-08 0.283E-04 2.04 38.4 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.043 sec * total energy : -103.5281784 Eh change -0.1120746E-03 Eh gradient norm : 0.0033017 Eh/α predicted -0.8283318E-04 ( -26.09%) displ. norm : 0.3075741 α lambda -0.1352260E-03 maximum displ.: 0.1817461 α in ANC's #5, #11, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -104.9847279 -0.104985E+03 0.542E-02 2.04 0.0 T 2 -104.9846736 0.543739E-04 0.133E-01 2.04 1.0 T 3 -104.9847348 -0.611846E-04 0.226E-02 2.04 1.0 T 4 -104.9847330 0.174863E-05 0.305E-02 2.04 1.0 T 5 -104.9847354 -0.236051E-05 0.482E-03 2.04 2.3 T 6 -104.9847355 -0.134304E-06 0.281E-03 2.04 3.9 T 7 -104.9847355 -0.360612E-07 0.663E-04 2.04 16.3 T 8 -104.9847355 -0.219383E-08 0.371E-04 2.04 29.2 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.043 sec * total energy : -103.5282759 Eh change -0.9744088E-04 Eh gradient norm : 0.0024596 Eh/α predicted -0.7401210E-04 ( -24.04%) displ. norm : 0.2582303 α lambda -0.8664294E-04 maximum displ.: 0.1534067 α in ANC's #5, #11, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -104.9852356 -0.104985E+03 0.391E-02 2.04 0.0 T 2 -104.9852130 0.226069E-04 0.853E-02 2.04 1.0 T 3 -104.9852385 -0.255180E-04 0.200E-02 2.04 1.0 T 4 -104.9852377 0.868685E-06 0.243E-02 2.04 1.0 T 5 -104.9852391 -0.145179E-05 0.342E-03 2.04 3.2 T 6 -104.9852392 -0.760048E-07 0.236E-03 2.04 4.6 T 7 -104.9852392 -0.386032E-07 0.443E-04 2.04 24.5 T 8 -104.9852392 0.519870E-08 0.608E-04 2.04 17.9 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.043 sec * total energy : -103.5283373 Eh change -0.6136231E-04 Eh gradient norm : 0.0019942 Eh/α predicted -0.4621498E-04 ( -24.69%) displ. norm : 0.3046538 α lambda -0.5645472E-04 maximum displ.: 0.1811650 α in ANC's #5, #8, #11, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -104.9861236 -0.104986E+03 0.468E-02 2.04 0.0 T 2 -104.9860867 0.369163E-04 0.110E-01 2.04 1.0 T 3 -104.9861285 -0.418197E-04 0.214E-02 2.04 1.0 T 4 -104.9861273 0.125424E-05 0.251E-02 2.04 1.0 T 5 -104.9861292 -0.189927E-05 0.422E-03 2.04 2.6 T 6 -104.9861292 -0.531380E-07 0.198E-03 2.04 5.5 T 7 -104.9861293 -0.118373E-06 0.920E-04 2.04 11.8 T 8 -104.9861293 -0.491796E-08 0.627E-04 2.04 17.3 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.043 sec * total energy : -103.5283840 Eh change -0.4677151E-04 Eh gradient norm : 0.0019706 Eh/α predicted -0.2939382E-04 ( -37.15%) displ. norm : 0.1845321 α lambda -0.2947285E-04 maximum displ.: 0.1057629 α in ANC's #5, #8, #4, ... * RMSD in coord.: 0.5071897 α energy gain -0.2037287E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9605971402271839E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010087 0.010141 0.010183 0.010207 0.010516 0.010722 0.010785 0.010902 0.011113 0.011388 0.011613 Highest eigenvalues 1.527387 1.527512 1.918575 1.919697 1.921822 2.429368 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -104.9841321 -0.104984E+03 0.255E-02 2.04 0.0 T 2 -104.9841308 0.129887E-05 0.292E-02 2.04 1.0 T 3 -104.9841323 -0.150092E-05 0.215E-02 2.04 1.0 T 4 -104.9841323 -0.517828E-07 0.178E-02 2.04 1.0 T 5 -104.9841334 -0.109016E-05 0.300E-03 2.04 3.6 T 6 -104.9841335 -0.987202E-07 0.131E-03 2.04 8.3 T 7 -104.9841335 -0.181949E-07 0.710E-04 2.04 15.3 T 8 -104.9841335 -0.126873E-08 0.379E-04 2.04 28.6 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.042 sec * total energy : -103.5284044 Eh change -0.2037123E-04 Eh gradient norm : 0.0026588 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0270757 α lambda -0.2624177E-04 maximum displ.: 0.0083089 α in ANC's #2, #21, #23, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -104.9855598 -0.104986E+03 0.747E-03 2.04 0.0 T 2 -104.9855596 0.127355E-06 0.105E-02 2.04 1.0 T 3 -104.9855599 -0.274266E-06 0.496E-03 2.04 2.2 T 4 -104.9855598 0.120035E-06 0.546E-03 2.04 2.0 T 5 -104.9855599 -0.161138E-06 0.773E-04 2.04 14.0 T 6 -104.9855600 -0.154603E-07 0.418E-04 2.04 25.9 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.042 sec * total energy : -103.5284227 Eh change -0.1832595E-04 Eh gradient norm : 0.0008542 Eh/α predicted -0.1318652E-04 ( -28.04%) displ. norm : 0.0640533 α lambda -0.1564775E-04 maximum displ.: 0.0227671 α in ANC's #2, #8, #21, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -104.9869168 -0.104987E+03 0.938E-03 2.03 0.0 T 2 -104.9869166 0.197823E-06 0.969E-03 2.03 1.1 T 3 -104.9869170 -0.353904E-06 0.785E-03 2.03 1.4 T 4 -104.9869169 0.731256E-07 0.608E-03 2.03 1.8 T 5 -104.9869171 -0.241322E-06 0.224E-03 2.03 4.9 T 6 -104.9869172 -0.391233E-07 0.771E-04 2.03 14.1 T 7 -104.9869172 -0.517630E-08 0.372E-04 2.03 29.2 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.042 sec * total energy : -103.5284343 Eh change -0.1160338E-04 Eh gradient norm : 0.0015409 Eh/α predicted -0.7838351E-05 ( -32.45%) displ. norm : 0.0882558 α lambda -0.1739835E-04 maximum displ.: 0.0313191 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -104.9870254 -0.104987E+03 0.314E-02 2.04 0.0 T 2 -104.9870133 0.121602E-04 0.621E-02 2.04 1.0 T 3 -104.9870287 -0.154095E-04 0.177E-02 2.04 1.0 T 4 -104.9870285 0.155080E-06 0.186E-02 2.04 1.0 T 5 -104.9870296 -0.108648E-05 0.199E-03 2.04 5.5 T 6 -104.9870296 -0.332001E-07 0.143E-03 2.04 7.6 T 7 -104.9870296 -0.103608E-07 0.501E-04 2.04 21.6 T 8 -104.9870296 0.201356E-08 0.415E-04 2.04 26.1 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.043 sec * total energy : -103.5284005 Eh change 0.3386924E-04 Eh gradient norm : 0.0043567 Eh/α predicted -0.8740740E-05 (-125.81%) displ. norm : 0.0202899 α lambda -0.6122007E-04 maximum displ.: 0.0087086 α in ANC's #41, #14, #29, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -104.9863345 -0.104986E+03 0.157E-02 2.03 0.0 T 2 -104.9863328 0.169808E-05 0.238E-02 2.04 1.0 T 3 -104.9863353 -0.250695E-05 0.114E-02 2.03 1.0 T 4 -104.9863353 0.308383E-07 0.107E-02 2.03 1.0 T 5 -104.9863357 -0.420982E-06 0.262E-03 2.03 4.1 T 6 -104.9863358 -0.497136E-07 0.681E-04 2.04 15.9 T 7 -104.9863358 -0.163406E-08 0.279E-04 2.04 38.9 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.043 sec * total energy : -103.5284427 Eh change -0.4222994E-04 Eh gradient norm : 0.0018137 Eh/α predicted -0.3062470E-04 ( -27.48%) displ. norm : 0.0465166 α lambda -0.2000451E-04 maximum displ.: 0.0198615 α in ANC's #8, #2, #6, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -104.9855414 -0.104986E+03 0.156E-02 2.03 0.0 T 2 -104.9855398 0.158996E-05 0.251E-02 2.03 1.0 T 3 -104.9855420 -0.219157E-05 0.103E-02 2.03 1.1 T 4 -104.9855419 0.848006E-07 0.107E-02 2.03 1.0 T 5 -104.9855423 -0.394103E-06 0.170E-03 2.03 6.4 T 6 -104.9855423 -0.224682E-07 0.769E-04 2.03 14.1 T 7 -104.9855423 -0.807134E-09 0.419E-04 2.03 25.9 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.043 sec * total energy : -103.5284538 Eh change -0.1106743E-04 Eh gradient norm : 0.0010363 Eh/α predicted -0.1001418E-04 ( -9.52%) displ. norm : 0.0391142 α lambda -0.5750533E-05 maximum displ.: 0.0173578 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -104.9856558 -0.104986E+03 0.832E-03 2.04 0.0 T 2 -104.9856545 0.128943E-05 0.201E-02 2.04 1.0 T 3 -104.9856560 -0.149138E-05 0.333E-03 2.04 3.3 T 4 -104.9856559 0.157221E-06 0.418E-03 2.04 2.6 T 5 -104.9856560 -0.169453E-06 0.826E-04 2.04 13.1 T 6 -104.9856560 -0.112638E-07 0.406E-04 2.04 26.7 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.042 sec * total energy : -103.5284602 Eh change -0.6444293E-05 Eh gradient norm : 0.0006009 Eh/α predicted -0.2877835E-05 ( -55.34%) displ. norm : 0.1009528 α lambda -0.1070386E-04 maximum displ.: 0.0456486 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -104.9858956 -0.104986E+03 0.187E-02 2.04 0.0 T 2 -104.9858888 0.679785E-05 0.449E-02 2.04 1.0 T 3 -104.9858967 -0.784840E-05 0.823E-03 2.04 1.3 T 4 -104.9858964 0.296823E-06 0.108E-02 2.04 1.0 T 5 -104.9858967 -0.384345E-06 0.160E-03 2.04 6.8 T 6 -104.9858968 -0.309120E-07 0.981E-04 2.04 11.1 T 7 -104.9858968 -0.420934E-08 0.459E-04 2.04 23.6 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.042 sec * total energy : -103.5284705 Eh change -0.1026357E-04 Eh gradient norm : 0.0007668 Eh/α predicted -0.5376909E-05 ( -47.61%) displ. norm : 0.1248481 α lambda -0.8539799E-05 maximum displ.: 0.0577121 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -104.9857266 -0.104986E+03 0.183E-02 2.04 0.0 T 2 -104.9857215 0.506830E-05 0.395E-02 2.04 1.0 T 3 -104.9857273 -0.581742E-05 0.915E-03 2.04 1.2 T 4 -104.9857269 0.417424E-06 0.105E-02 2.04 1.0 T 5 -104.9857274 -0.492797E-06 0.203E-03 2.04 5.3 T 6 -104.9857274 -0.399448E-07 0.708E-04 2.04 15.3 T 7 -104.9857275 -0.948140E-08 0.349E-04 2.04 31.1 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.042 sec * total energy : -103.5284806 Eh change -0.1016670E-04 Eh gradient norm : 0.0007908 Eh/α predicted -0.4301317E-05 ( -57.69%) displ. norm : 0.1704408 α lambda -0.1073131E-04 maximum displ.: 0.0812771 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -104.9855859 -0.104986E+03 0.266E-02 2.05 0.0 T 2 -104.9855742 0.117212E-04 0.612E-02 2.05 1.0 T 3 -104.9855875 -0.133043E-04 0.122E-02 2.05 1.0 T 4 -104.9855869 0.581279E-06 0.155E-02 2.05 1.0 T 5 -104.9855876 -0.688518E-06 0.258E-03 2.05 4.2 T 6 -104.9855877 -0.759478E-07 0.100E-03 2.05 10.9 T 7 -104.9855877 -0.118436E-07 0.471E-04 2.05 23.0 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.042 sec * total energy : -103.5284931 Eh change -0.1248171E-04 Eh gradient norm : 0.0005973 Eh/α predicted -0.5438068E-05 ( -56.43%) displ. norm : 0.1875109 α lambda -0.1050261E-04 maximum displ.: 0.0926307 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -104.9856685 -0.104986E+03 0.262E-02 2.05 0.0 T 2 -104.9856617 0.680290E-05 0.467E-02 2.05 1.0 T 3 -104.9856694 -0.769969E-05 0.160E-02 2.05 1.0 T 4 -104.9856689 0.493251E-06 0.179E-02 2.05 1.0 T 5 -104.9856697 -0.864086E-06 0.259E-03 2.05 4.2 T 6 -104.9856698 -0.652552E-07 0.139E-03 2.05 7.8 T 7 -104.9856698 -0.173332E-07 0.425E-04 2.05 25.5 T 8 -104.9856698 0.113918E-08 0.380E-04 2.05 28.6 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.043 sec * total energy : -103.5285039 Eh change -0.1082372E-04 Eh gradient norm : 0.0006600 Eh/α predicted -0.5337607E-05 ( -50.69%) displ. norm : 0.1586701 α lambda -0.8385614E-05 maximum displ.: 0.0799182 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -104.9856247 -0.104986E+03 0.236E-02 2.05 0.0 T 2 -104.9856161 0.863332E-05 0.524E-02 2.05 1.0 T 3 -104.9856258 -0.971637E-05 0.110E-02 2.05 1.0 T 4 -104.9856252 0.538673E-06 0.121E-02 2.05 1.0 T 5 -104.9856259 -0.625224E-06 0.183E-03 2.05 5.9 T 6 -104.9856259 -0.322413E-07 0.711E-04 2.05 15.3 T 7 -104.9856259 -0.738176E-08 0.347E-04 2.05 31.3 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.043 sec * total energy : -103.5285127 Eh change -0.8726947E-05 Eh gradient norm : 0.0006268 Eh/α predicted -0.4240908E-05 ( -51.40%) displ. norm : 0.1536102 α lambda 0.9767029E-06 maximum displ.: 0.0773489 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -104.9853914 -0.104985E+03 0.229E-02 2.05 0.0 T 2 -104.9853832 0.820623E-05 0.511E-02 2.05 1.0 T 3 -104.9853924 -0.924061E-05 0.107E-02 2.05 1.0 T 4 -104.9853919 0.529414E-06 0.116E-02 2.05 1.0 T 5 -104.9853925 -0.606622E-06 0.182E-03 2.05 6.0 T 6 -104.9853925 -0.323512E-07 0.705E-04 2.05 15.4 T 7 -104.9853926 -0.730371E-08 0.336E-04 2.05 32.3 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.043 sec * total energy : -103.5285135 Eh change -0.8443560E-06 Eh gradient norm : 0.0013292 Eh/α predicted 0.4902308E-06 (-158.06%) displ. norm : 0.0502959 α lambda -0.8294051E-05 maximum displ.: 0.0277693 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -104.9857107 -0.104986E+03 0.905E-03 2.05 0.0 T 2 -104.9857099 0.807109E-06 0.158E-02 2.05 1.0 T 3 -104.9857109 -0.953770E-06 0.568E-03 2.05 1.9 T 4 -104.9857107 0.204358E-06 0.545E-03 2.05 2.0 T 5 -104.9857109 -0.265427E-06 0.144E-03 2.05 7.5 T 6 -104.9857110 -0.132257E-07 0.475E-04 2.05 22.8 T 7 -104.9857110 -0.255370E-08 0.148E-04 2.05 73.5 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.042 sec * total energy : -103.5285220 Eh change -0.8462182E-05 Eh gradient norm : 0.0008888 Eh/α predicted -0.4153917E-05 ( -50.91%) displ. norm : 0.0686023 α lambda -0.8682350E-05 maximum displ.: 0.0386124 α in ANC's #4, #2, #10, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -104.9862337 -0.104986E+03 0.131E-02 2.05 0.0 T 2 -104.9862308 0.291655E-05 0.283E-02 2.05 1.0 T 3 -104.9862344 -0.360985E-05 0.685E-03 2.05 1.6 T 4 -104.9862342 0.200064E-06 0.647E-03 2.05 1.7 T 5 -104.9862345 -0.302781E-06 0.293E-03 2.05 3.7 T 6 -104.9862346 -0.447497E-07 0.828E-04 2.05 13.1 T 7 -104.9862346 -0.680751E-08 0.253E-04 2.05 42.8 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.042 sec * total energy : -103.5285301 Eh change -0.8103541E-05 Eh gradient norm : 0.0008769 Eh/α predicted -0.4354366E-05 ( -46.27%) displ. norm : 0.0766042 α lambda -0.4754880E-05 maximum displ.: 0.0456693 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -104.9858306 -0.104986E+03 0.107E-02 2.04 0.0 T 2 -104.9858303 0.231399E-06 0.139E-02 2.04 1.0 T 3 -104.9858307 -0.334805E-06 0.687E-03 2.04 1.6 T 4 -104.9858304 0.208727E-06 0.905E-03 2.04 1.2 T 5 -104.9858307 -0.277880E-06 0.145E-03 2.04 7.5 T 6 -104.9858307 -0.214900E-07 0.618E-04 2.04 17.6 T 7 -104.9858307 -0.265116E-08 0.221E-04 2.04 49.0 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.042 sec * total energy : -103.5285354 Eh change -0.5381051E-05 Eh gradient norm : 0.0004659 Eh/α predicted -0.2386895E-05 ( -55.64%) displ. norm : 0.0747035 α lambda -0.3859088E-05 maximum displ.: 0.0453060 α in ANC's #4, #2, #6, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -104.9856936 -0.104986E+03 0.996E-03 2.04 0.0 T 2 -104.9856935 0.769884E-07 0.971E-03 2.04 1.1 T 3 -104.9856937 -0.179572E-06 0.633E-03 2.04 1.7 T 4 -104.9856936 0.970492E-07 0.548E-03 2.04 2.0 T 5 -104.9856938 -0.151485E-06 0.152E-03 2.04 7.1 T 6 -104.9856938 -0.173582E-07 0.438E-04 2.04 24.8 T 7 -104.9856938 -0.358639E-08 0.259E-04 2.04 41.8 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.042 sec * total energy : -103.5285396 Eh change -0.4111906E-05 Eh gradient norm : 0.0002791 Eh/α predicted -0.1936671E-05 ( -52.90%) displ. norm : 0.0658340 α lambda -0.2298685E-05 maximum displ.: 0.0389577 α in ANC's #4, #2, #9, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 37 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0205284 Eh -12.8818 kcal/mol total RMSD : 0.5532711 a0 0.2928 Å total power (kW/mol): -1.4566844 (step) -11.4641 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 4.701 sec optimizer setup ... 0 min, 0.001 sec ( 0.028%) model hessian ... 0 min, 0.410 sec ( 8.724%) ANC generation ... 0 min, 0.014 sec ( 0.302%) coordinate transformation ... 0 min, 0.001 sec ( 0.030%) single point calculation ... 0 min, 4.233 sec ( 90.043%) optimization log ... 0 min, 0.015 sec ( 0.323%) hessian update ... 0 min, 0.002 sec ( 0.037%) rational function ... 0 min, 0.014 sec ( 0.292%) ================ final structure: ================ 85 xtb: 6.5.1 (b24c23e) N -3.91937732964997 -3.31756165190414 2.44644028280704 C -3.99390355830504 -4.01753636940097 1.17640706659250 C -3.21431304699179 -5.32817863229461 1.25170189043060 N -3.66710021897177 -6.06128845793810 2.42931856874397 C -4.82155620539635 -6.91021604383623 2.13846587461626 C -5.73619362802224 -6.87904374757928 3.37201835198089 N -5.97599499680478 -5.49414445048037 3.70840255724386 Mo -4.24653539110372 -4.53388502609632 3.98959614032163 N -2.45231285580230 -5.07373885963257 4.72374973798874 C -1.67757393029413 -5.90612709897808 3.81783998310999 C -2.59271361941620 -6.83586978568768 3.03220378806496 H -0.94979744488199 -6.53737369674373 4.34548793597920 H -1.09398819370209 -5.28109308152736 3.11674088080597 H -3.03433869005860 -7.55363958849777 3.73050890899250 H -2.02209819552659 -7.39602628840668 2.27253354161228 H -6.65268771584459 -7.44392854049189 3.16762045720294 H -5.23115118027540 -7.39314116620449 4.20558005064704 H -5.37218133600231 -6.48941365416316 1.29422106236476 H -4.51524099167712 -7.93409930101926 1.87829114333676 H -3.58699447326088 -3.43027433030595 0.34747784037471 H -5.04722099803350 -4.23440405399949 0.92604301498736 H -2.15468165164076 -5.08465842552621 1.36658261078964 H -3.33440907082553 -5.92173059089816 0.33275832923936 C -1.55591555613994 0.40426077047448 0.96152340587826 C -1.40853070824529 -0.48665420276296 1.93211322381385 C -0.52687282524978 -0.21729506523563 3.11604046873191 C -2.05069089587647 -1.84547069160868 1.87784526155275 C -3.55179958913156 -1.91550089511725 2.31955863687794 C -4.45545985116609 -1.16014264244405 1.32563630965675 C -3.69510084991395 -1.21297092897768 3.66806954123097 C -7.04511094667639 -5.69088549242382 6.64691164134510 C -8.04844205186729 -5.17777724471210 5.95000299402354 C -8.99238137450716 -4.17111684952908 6.53655353131704 C -8.32825548906670 -5.61085788956171 4.53728293398445 C -7.32829824044431 -5.01872386845856 3.49188862964604 C -7.86539415170699 -5.37488585346678 2.08438459213933 C -7.34162372366433 -3.48917433813692 3.58356208707569 C -2.63411208326138 -6.36609029291777 8.90750414225409 C -2.52453153787943 -6.48625071917393 7.59232780521361 C -3.56398620749981 -7.17951200960685 6.76848347808257 C -1.34841140152301 -5.94416999401396 6.83547326311721 C -1.67742687565699 -4.72149037930420 5.91050351199577 C -0.33461215052090 -4.07110493859441 5.49997351531473 C -2.41055201885668 -3.70408136759792 6.78545711933460 H -1.08937544365485 1.37471206938928 1.00638696995022 H -2.14743276274155 0.20574839019094 0.08400337353807 H -1.04095690377792 -0.44148876147676 4.04766524200874 H -0.20043616175433 0.81976570050929 3.13289654156247 H 0.35740078263552 -0.85438422487451 3.06432828270646 H -1.51003605046664 -2.52943626685487 2.53949815792792 H -1.97240336049562 -2.22488515249522 0.85660339454489 H -4.24588886286615 -0.09570533514619 1.37856484580431 H -5.49788604418096 -1.31926147940702 1.59507948533426 H -4.31058397492051 -1.48236569933857 0.29767993460693 H -4.72918740335913 -1.24403020090225 4.00218524946563 H -3.07751251602456 -1.70791687144355 4.41489050666548 H -3.39220764074770 -0.17270683267556 3.57779648275665 H -6.40154956966566 -6.44914410296179 6.23427903671147 H -6.82900568303958 -5.37423253961939 7.65376094520078 H -9.98147323233876 -4.61762205486873 6.65018995259953 H -9.09139683253128 -3.30460311576042 5.88644868652390 H -8.64652692740767 -3.83746122238329 7.51134281124340 H -8.27811325668551 -6.70104294123611 4.47655291750635 H -9.33584014327552 -5.30361096244195 4.25333289395359 H -7.96680654410840 -6.44663707535000 1.93208078511070 H -7.20249738494956 -4.97014166114671 1.32132560949513 H -8.84749338904868 -4.92824942647461 1.94767137270824 H -8.32149121957065 -3.10213772450946 3.30899280616428 H -7.10457668201440 -3.16395329136232 4.59126656968449 H -6.59189842491562 -3.08250269191719 2.90308982978283 H -3.47921141480964 -6.76099242149387 9.44682334465638 H -1.88779795072752 -5.86419143161485 9.50022376706327 H -3.96233022154258 -6.46612759977789 6.03164315361588 H -3.12192661839979 -8.02112072353072 6.23300720051188 H -4.37608433770576 -7.54763324439902 7.39100705974999 H -0.58924640385910 -5.61274760833372 7.54578204358310 H -0.91001648879225 -6.75205314719850 6.24431985097821 H 0.36155311058158 -4.79532974122851 5.08347508526056 H 0.13612624340699 -3.60835482234296 6.36372234705746 H -0.52568253801396 -3.29816247248964 4.75696177727084 H -3.38132723981448 -4.08161426840788 7.09431417615221 H -1.82414574399852 -3.50578223225621 7.68037568632481 H -2.55174680993498 -2.76681348254172 6.25278596870189 N -4.84012955133886 -3.39105359779667 5.26494533600152 N -5.29112815182441 -2.70237299724176 6.06000440869053 Bond Distances (Angstroems) --------------------------- N1-C2=1.4521 N1-Mo8=1.9919 N1-C28=1.4550 C2-N1=1.4521 C2-C3=1.5268 C2-Mo8=2.8713 C2-H20=1.0943 C2-H21=1.1042 C3-C2=1.5268 C3-N4=1.4592 C3-H22=1.0933 C3-H23=1.1005 N4-C3=1.4592 N4-C5=1.4622 N4-Mo8=2.2590 N4-C11=1.4553 C5-N4=1.4622 C5-C6=1.5360 C5-H18=1.0923 C5-H19=1.0999 C6-C5=1.5360 C6-N7=1.4452 C6-Mo8=2.8461 C6-H16=1.0958 C6-H17=1.1019 N7-C6=1.4452 N7-Mo8=1.9980 N7-C35=1.4497 Mo8-N1=1.9919 Mo8-C2=2.8713 Mo8-N4=2.2590 Mo8-C6=2.8461 Mo8-N7=1.9980 Mo8-N9=2.0124 Mo8-N84=1.8124 N9-Mo8=2.0124 N9-C10=1.4539 N9-C42=1.4604 C10-N9=1.4539 C10-C11=1.5229 C10-H12=1.0984 C10-H13=1.1058 C11-N4=1.4553 C11-C10=1.5229 C11-H14=1.0945 C11-H15=1.1029 H12-C10=1.0984 H13-C10=1.1058 H14-C11=1.0945 H15-C11=1.1029 H16-C6=1.0958 H17-C6=1.1019 H18-C5=1.0923 H19-C5=1.0999 H20-C2=1.0943 H21-C2=1.1042 H22-C3=1.0933 H23-C3=1.1005 C24-C25=1.3257 C24-H45=1.0777 C24-H46=1.0767 C25-C24=1.3257 C25-C26=1.5005 C25-C27=1.5039 C26-C25=1.5005 C26-H47=1.0874 C26-H48=1.0874 C26-H49=1.0911 C27-C25=1.5039 C27-C28=1.5663 C27-H50=1.0945 C27-H51=1.0923 C28-N1=1.4550 C28-C27=1.5663 C28-C29=1.5411 C28-C30=1.5273 C29-C28=1.5411 C29-H52=1.0862 C29-H53=1.0884 C29-H54=1.0870 C30-C28=1.5273 C30-H55=1.0872 C30-H56=1.0882 C30-H57=1.0872 C31-C32=1.3250 C31-H58=1.0768 C31-H59=1.0774 C32-C31=1.3250 C32-C33=1.4995 C32-C34=1.5039 C33-C32=1.4995 C33-H60=1.0911 C33-H61=1.0878 C33-H62=1.0868 C34-C32=1.5039 C34-C35=1.5631 C34-H63=1.0930 C34-H64=1.0910 C35-N7=1.4497 C35-C34=1.5631 C35-C36=1.5480 C35-C37=1.5324 C36-C35=1.5480 C36-H65=1.0873 C36-H66=1.0888 C36-H67=1.0875 C37-C35=1.5324 C37-H68=1.0887 C37-H69=1.0851 C37-H70=1.0911 C38-C39=1.3252 C38-H71=1.0775 C38-H72=1.0771 C39-C38=1.3252 C39-C40=1.4966 C39-C41=1.5000 C40-C39=1.4966 C40-H73=1.1002 C40-H74=1.0911 C40-H75=1.0875 C41-C39=1.5000 C41-C42=1.5680 C41-H76=1.0912 C41-H77=1.0929 C42-N9=1.4604 C42-C41=1.5680 C42-C43=1.5475 C42-C44=1.5291 C43-C42=1.5475 C43-H78=1.0875 C43-H79=1.0871 C43-H80=1.0890 C44-C42=1.5291 C44-H81=1.0864 C44-H82=1.0882 C44-H83=1.0873 H45-C24=1.0777 H46-C24=1.0767 H47-C26=1.0874 H48-C26=1.0874 H49-C26=1.0911 H50-C27=1.0945 H51-C27=1.0923 H52-C29=1.0862 H53-C29=1.0884 H54-C29=1.0870 H55-C30=1.0872 H56-C30=1.0882 H57-C30=1.0872 H58-C31=1.0768 H59-C31=1.0774 H60-C33=1.0911 H61-C33=1.0878 H62-C33=1.0868 H63-C34=1.0930 H64-C34=1.0910 H65-C36=1.0873 H66-C36=1.0888 H67-C36=1.0875 H68-C37=1.0887 H69-C37=1.0851 H70-C37=1.0911 H71-C38=1.0775 H72-C38=1.0771 H73-C40=1.1002 H74-C40=1.0911 H75-C40=1.0875 H76-C41=1.0912 H77-C41=1.0929 H78-C43=1.0875 H79-C43=1.0871 H80-C43=1.0890 H81-C44=1.0864 H82-C44=1.0882 H83-C44=1.0873 N84-Mo8=1.8124 N84-N85=1.1445 N85-N84=1.1445 C H Rav=1.0900 sigma=0.0069 Rmin=1.0767 Rmax=1.1058 51 C C Rav=1.4995 sigma=0.0743 Rmin=1.3250 Rmax=1.5680 21 N C Rav=1.4548 sigma=0.0051 Rmin=1.4452 Rmax=1.4622 9 N N Rav=1.1445 sigma=0.0000 Rmin=1.1445 Rmax=1.1445 1 Mo C Rav=2.8587 sigma=0.0126 Rmin=2.8461 Rmax=2.8713 2 Mo N Rav=2.0148 sigma=0.1424 Rmin=1.8124 Rmax=2.2590 5 selected bond angles (degree) -------------------- Mo8-N1-C2=112.01 C28-N1-C2=113.65 C28-N1-Mo8=134.22 C3-C2-N1=110.15 Mo8-C2-N1= 40.03 Mo8-C2-C3= 80.92 H20-C2-N1=112.63 H20-C2-C3=107.95 H20-C2-Mo8=150.62 H21-C2-N1=110.00 H21-C2-C3=109.25 H21-C2-Mo8= 95.91 H21-C2-H20=106.76 N4-C3-C2=108.22 H22-C3-C2=107.99 H22-C3-N4=109.14 H23-C3-C2=111.47 H23-C3-N4=111.66 H23-C3-H22=108.28 C5-N4-C3=112.10 Mo8-N4-C3=107.30 Mo8-N4-C5=109.11 C11-N4-C3=111.88 C11-N4-C5=110.87 C11-N4-Mo8=105.25 C6-C5-N4=107.37 H18-C5-N4=109.15 H18-C5-C6=108.22 H19-C5-N4=111.57 H19-C5-C6=112.01 H19-C5-H18=108.43 N7-C6-C5=107.77 Mo8-C6-C5= 83.07 Mo8-C6-N7= 41.13 H16-C6-C5=109.74 H16-C6-N7=113.49 H16-C6-Mo8=154.55 H17-C6-C5=108.97 H17-C6-N7=110.31 H17-C6-Mo8= 88.88 H17-C6-H16=106.49 Mo8-N7-C6=110.47 C35-N7-C6=115.74 C35-N7-Mo8=132.13 C2-Mo8-N1= 27.96 N4-Mo8-N1= 80.54 N4-Mo8-C2= 54.71 C6-Mo8-N1=114.90 C6-Mo8-C2= 88.95 C6-Mo8-N4= 55.06 N7-Mo8-N1=109.06 N7-Mo8-C2= 91.42 N7-Mo8-N4= 78.46 N7-Mo8-C6= 28.41 N9-Mo8-N1=107.46 N9-Mo8-C2=109.10 N9-Mo8-N4= 80.90 N9-Mo8-C6=108.95 N9-Mo8-N7=133.96 N84-Mo8-N1=102.35 N84-Mo8-C2=127.22 N84-Mo8-N4=175.11 N84-Mo8-C6=120.06 N84-Mo8-N7= 96.81 N84-Mo8-N9=101.80 C10-N9-Mo8=113.66 C42-N9-Mo8=134.81 C42-N9-C10=111.20 C11-C10-N9=110.53 H12-C10-N9=112.51 H12-C10-C11=107.16 H13-C10-N9=110.65 H13-C10-C11=109.58 H13-C10-H12=106.24 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=314.28 C3-C2-N1-C28=131.01 Mo8-C2-N1-C28=176.74 H20-C2-N1-Mo8=193.71 H20-C2-N1-C28= 10.44 H21-C2-N1-Mo8= 74.75 H21-C2-N1-C28=251.49 N4-C3-C2-N1= 51.47 N4-C3-C2-Mo8= 23.68 N4-C3-C2-H20=174.82 N4-C3-C2-H21=290.55 H22-C3-C2-N1=293.46 H22-C3-C2-Mo8=265.66 H22-C3-C2-H20= 56.80 H22-C3-C2-H21=172.53 H23-C3-C2-N1=174.63 H23-C3-C2-Mo8=146.84 H23-C3-C2-H20=297.98 H23-C3-C2-H21= 53.71 C5-N4-C3-C2= 87.91 C5-N4-C3-H22=205.19 C5-N4-C3-H23=324.86 Mo8-N4-C3-C2=328.14 Mo8-N4-C3-H22= 85.42 Mo8-N4-C3-H23=205.09 C11-N4-C3-C2=213.17 C11-N4-C3-H22=330.46 C11-N4-C3-H23= 90.13 C6-C5-N4-C3=216.55 C6-C5-N4-Mo8=335.25 C6-C5-N4-C11= 90.73 H18-C5-N4-C3=333.65 H18-C5-N4-Mo8= 92.35 H18-C5-N4-C11=207.83 H19-C5-N4-C3= 93.47 H19-C5-N4-Mo8=212.17 H19-C5-N4-C11=327.65 N7-C6-C5-N4= 51.74 N7-C6-C5-H18=294.03 N7-C6-C5-H19=174.55 Mo8-C6-C5-N4= 18.44 Mo8-C6-C5-H18=260.73 Mo8-C6-C5-H19=141.25 H16-C6-C5-N4=175.78 H16-C6-C5-H18= 58.07 H16-C6-C5-H19=298.59 H17-C6-C5-N4=292.03 H17-C6-C5-H18=174.32 H17-C6-C5-H19= 54.85 Mo8-N7-C6-C5=304.04 Mo8-N7-C6-H16=182.30 Mo8-N7-C6-H17= 62.90 C35-N7-C6-C5=111.16 C35-N7-C6-Mo8=167.12 C35-N7-C6-H16=349.42 C35-N7-C6-H17=230.02 C2-Mo8-N1-C28=184.17 N4-Mo8-N1-C2= 20.73 N4-Mo8-N1-C28=204.91 C6-Mo8-N1-C2=336.58 C6-Mo8-N1-C28=160.75 N7-Mo8-N1-C2=306.53 N7-Mo8-N1-C28=130.70 N9-Mo8-N1-C2= 98.00 N9-Mo8-N1-C28=282.17 N84-Mo8-N1-C2=204.75 N84-Mo8-N1-C28= 28.93 N1-Mo8-N4-C3= 7.33 N1-Mo8-N4-C5=245.68 N1-Mo8-N4-C11=126.64 C2-Mo8-N4-C3= 19.07 C2-Mo8-N4-C5=257.41 C2-Mo8-N4-C11=138.37 C6-Mo8-N4-C3=136.91 C6-Mo8-N4-C5= 15.25 C6-Mo8-N4-C11=256.22 N7-Mo8-N4-C3=119.17 N7-Mo8-N4-C5=357.51 N7-Mo8-N4-C11=238.48 N9-Mo8-N4-C3=257.78 N9-Mo8-N4-C5=136.12 N9-Mo8-N4-C11= 17.09 N84-Mo8-N4-C3=133.92 N84-Mo8-N4-C5= 12.26 N84-Mo8-N4-C11=253.23 N1-Mo8-N7-C6=107.30 N1-Mo8-N7-C35=303.01 C2-Mo8-N7-C6= 85.16 C2-Mo8-N7-C35=280.87 N4-Mo8-N7-C6= 31.67 N4-Mo8-N7-C35=227.37 C6-Mo8-N7-C35=195.70 N9-Mo8-N7-C6=326.57 N9-Mo8-N7-C35=162.28 N84-Mo8-N7-C6=212.92 N84-Mo8-N7-C35= 48.62 C10-N9-Mo8-N1=292.98 C10-N9-Mo8-C2=322.40 C10-N9-Mo8-N4= 9.98 C10-N9-Mo8-C6= 58.05 C10-N9-Mo8-N7= 74.14 C10-N9-Mo8-N84=185.83 C42-N9-Mo8-N1=105.75 C42-N9-Mo8-C2=135.18 C42-N9-Mo8-N4=182.75 C42-N9-Mo8-C6=230.82 C42-N9-Mo8-N7=246.91 C42-N9-Mo8-N84=358.60 C11-C10-N9-Mo8=324.81 C11-C10-N9-C42=150.31 H12-C10-N9-Mo8=205.06 H12-C10-N9-C42= 30.55 H13-C10-N9-Mo8= 86.39 H13-C10-N9-C42=271.89 CMA Distance (Angstroems) --------------------------- R(CMA): 2.1073 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 193 : : # atomic orbitals 192 : : # shells 120 : : # electrons 195 : : 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 -104.9856938 -0.104986E+03 0.143E-04 2.04 0.0 T 2 -104.9856938 0.208217E-09 0.252E-04 2.04 43.0 T 3 -104.9856938 -0.305320E-09 0.577E-05 2.04 188.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6754509 -18.3800 ... ... ... ... 92 2.0000 -0.3812814 -10.3752 93 2.0000 -0.3753389 -10.2135 94 2.0000 -0.3437387 -9.3536 95 2.0000 -0.3349977 -9.1158 96 2.0000 -0.3234307 -8.8010 97 1.9695 -0.2874557 -7.8221 98 1.0305 -0.2808842 -7.6432 (HOMO) 99 -0.2058200 -5.6006 (LUMO) 100 -0.1943410 -5.2883 101 -0.1899182 -5.1679 102 -0.1861409 -5.0652 103 -0.1834272 -4.9913 ... ... ... 192 1.8028250 49.0574 ------------------------------------------------------------- HL-Gap 0.0750641 Eh 2.0426 eV Fermi-level -0.2637610 Eh -7.1773 eV SCC (total) 0 d, 0 h, 0 min, 0.079 sec SCC setup ... 0 min, 0.002 sec ( 2.736%) Dispersion ... 0 min, 0.001 sec ( 1.321%) classical contributions ... 0 min, 0.000 sec ( 0.286%) integral evaluation ... 0 min, 0.009 sec ( 10.990%) iterations ... 0 min, 0.023 sec ( 29.310%) molecular gradient ... 0 min, 0.042 sec ( 54.002%) printout ... 0 min, 0.001 sec ( 1.309%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -103.528539562078 Eh :: :: total w/o Gsasa/hb -103.499953074638 Eh :: :: gradient norm 0.000284373125 Eh/a0 :: :: HOMO-LUMO gap 2.042599215593 eV :: ::.................................................:: :: SCC energy -104.985693800139 Eh :: :: -> isotropic ES 0.076942513606 Eh :: :: -> anisotropic ES 0.032380485678 Eh :: :: -> anisotropic XC 0.074480598546 Eh :: :: -> dispersion -0.115768493952 Eh :: :: -> Gsolv -0.032856890074 Eh :: :: -> Gelec -0.004270402634 Eh :: :: -> Gsasa -0.033110367312 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.450798470340 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 : 0.00028 estimated CPU time 20.77 min estimated wall time 2.60 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 17.07 27.54 29.76 34.67 40.05 44.29 eigval : 47.72 58.79 66.92 77.43 93.78 102.14 eigval : 109.69 113.23 116.75 126.63 131.30 137.50 eigval : 140.51 162.71 163.21 172.77 179.59 188.06 eigval : 203.03 203.59 207.17 222.34 224.77 227.72 eigval : 242.44 243.71 249.04 252.70 259.65 272.80 eigval : 281.23 303.66 309.59 310.99 315.25 334.91 eigval : 341.24 349.18 358.24 361.59 370.90 377.59 eigval : 383.93 395.32 399.67 403.20 408.08 412.82 eigval : 418.86 429.32 435.35 443.08 453.92 457.94 eigval : 462.53 467.02 471.82 495.56 513.12 518.79 eigval : 540.00 551.15 552.88 560.08 579.81 588.06 eigval : 597.22 598.87 691.16 693.55 701.59 776.01 eigval : 793.07 799.79 813.80 856.60 860.72 870.78 eigval : 874.54 880.94 882.08 886.34 892.94 897.21 eigval : 907.29 911.66 914.09 937.34 940.21 943.87 eigval : 945.16 949.54 958.67 962.46 967.34 974.23 eigval : 978.11 980.32 988.74 992.25 998.51 1003.87 eigval : 1007.02 1010.29 1026.14 1028.41 1035.57 1040.18 eigval : 1042.73 1043.29 1046.37 1053.82 1058.23 1068.93 eigval : 1086.70 1096.19 1105.63 1131.64 1135.94 1142.47 eigval : 1145.22 1147.98 1154.16 1158.12 1171.22 1178.10 eigval : 1178.46 1199.68 1213.09 1220.50 1231.42 1239.93 eigval : 1246.92 1247.24 1255.58 1258.34 1263.10 1277.94 eigval : 1287.77 1288.51 1304.08 1304.73 1305.85 1314.53 eigval : 1323.29 1329.94 1338.31 1342.50 1352.13 1384.82 eigval : 1387.29 1387.46 1392.65 1394.71 1395.32 1404.41 eigval : 1406.26 1408.45 1416.70 1420.10 1421.13 1456.26 eigval : 1460.65 1462.38 1463.92 1467.11 1467.91 1469.79 eigval : 1470.91 1473.19 1475.92 1476.39 1479.85 1482.46 eigval : 1483.69 1485.62 1487.18 1488.64 1490.75 1493.78 eigval : 1497.19 1498.88 1501.96 1505.83 1508.94 1512.55 eigval : 1517.17 1518.36 1715.73 1718.97 1720.55 2037.23 eigval : 2769.64 2794.85 2827.64 2839.10 2859.92 2862.96 eigval : 2869.41 2886.81 2919.70 2933.55 2941.94 2948.28 eigval : 2949.13 2955.53 2960.13 2963.69 2975.50 2980.49 eigval : 2982.36 2984.23 2985.73 2987.19 2987.30 3007.81 eigval : 3009.36 3011.11 3013.61 3017.32 3021.22 3023.02 eigval : 3024.82 3027.65 3029.66 3030.26 3032.64 3034.77 eigval : 3035.20 3035.48 3035.93 3036.38 3038.72 3044.25 eigval : 3044.66 3048.21 3067.02 3095.34 3096.00 3098.80 eigval : 3115.08 3118.82 3122.50 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6754509 -18.3800 ... ... ... ... 86 2.0000 -0.4117704 -11.2048 87 2.0000 -0.3980479 -10.8314 88 2.0000 -0.3931944 -10.6994 89 2.0000 -0.3891056 -10.5881 90 2.0000 -0.3839693 -10.4483 91 2.0000 -0.3827181 -10.4143 92 2.0000 -0.3812814 -10.3752 93 2.0000 -0.3753389 -10.2135 94 2.0000 -0.3437387 -9.3536 95 2.0000 -0.3349977 -9.1158 96 2.0000 -0.3234307 -8.8010 97 1.9695 -0.2874557 -7.8221 98 1.0305 -0.2808842 -7.6432 (HOMO) 99 -0.2058201 -5.6006 (LUMO) 100 -0.1943410 -5.2883 101 -0.1899184 -5.1679 102 -0.1861409 -5.0652 103 -0.1834272 -4.9913 104 -0.1595338 -4.3411 105 -0.1395009 -3.7960 106 -0.0333171 -0.9066 107 -0.0114510 -0.3116 108 0.0297254 0.8089 109 0.0358531 0.9756 ... ... ... 192 1.8028250 49.0574 ------------------------------------------------------------- HL-Gap 0.0750641 Eh 2.0426 eV Fermi-level -0.2637611 Eh -7.1773 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.276 27.127 7.735 2 6 C 3.921 0.030 20.011 6.358 3 6 C 3.818 0.005 20.480 6.441 4 7 N 3.520 -0.101 23.206 7.155 5 6 C 3.807 0.001 20.552 6.453 6 6 C 3.945 0.034 19.943 6.346 7 7 N 2.678 -0.286 27.373 7.770 8 42 Mo 5.016 0.325 375.363 39.848 9 7 N 2.671 -0.298 27.670 7.812 10 6 C 3.882 0.036 19.924 6.346 11 6 C 3.843 0.009 20.403 6.425 12 1 H 0.923 0.022 2.701 2.570 13 1 H 0.922 0.019 2.746 2.592 14 1 H 0.924 0.055 2.262 2.352 15 1 H 0.923 0.025 2.654 2.548 16 1 H 0.924 0.027 2.629 2.536 17 1 H 0.923 0.030 2.583 2.514 18 1 H 0.924 0.057 2.234 2.337 19 1 H 0.923 0.029 2.601 2.522 20 1 H 0.924 0.029 2.600 2.522 21 1 H 0.923 0.026 2.639 2.541 22 1 H 0.924 0.056 2.244 2.343 23 1 H 0.923 0.028 2.617 2.530 24 6 C 2.844 -0.112 30.834 9.100 25 6 C 2.935 0.017 27.622 8.619 26 6 C 3.759 -0.110 22.662 6.787 27 6 C 3.810 -0.069 21.820 6.649 28 6 C 3.853 0.095 18.974 6.195 29 6 C 3.758 -0.110 22.658 6.786 30 6 C 3.764 -0.113 22.698 6.791 31 6 C 2.845 -0.101 30.541 9.057 32 6 C 2.936 0.021 27.528 8.605 33 6 C 3.759 -0.110 22.658 6.786 34 6 C 3.811 -0.073 21.888 6.659 35 6 C 3.855 0.099 18.924 6.187 36 6 C 3.759 -0.107 22.586 6.776 37 6 C 3.767 -0.116 22.757 6.799 38 6 C 2.844 -0.112 30.831 9.100 39 6 C 2.936 0.019 27.589 8.614 40 6 C 3.758 -0.101 22.480 6.760 41 6 C 3.813 -0.074 21.895 6.660 42 6 C 3.853 0.096 18.963 6.194 43 6 C 3.759 -0.108 22.623 6.781 44 6 C 3.763 -0.110 22.645 6.783 45 1 H 0.926 0.025 2.662 2.551 46 1 H 0.926 0.027 2.624 2.533 47 1 H 0.925 0.051 2.311 2.377 48 1 H 0.925 0.040 2.453 2.449 49 1 H 0.924 0.043 2.405 2.425 50 1 H 0.924 0.042 2.427 2.436 51 1 H 0.924 0.032 2.558 2.501 52 1 H 0.925 0.043 2.405 2.425 53 1 H 0.925 0.038 2.477 2.461 54 1 H 0.925 0.031 2.571 2.507 55 1 H 0.925 0.061 2.189 2.314 56 1 H 0.925 0.056 2.243 2.342 57 1 H 0.925 0.046 2.370 2.408 58 1 H 0.926 0.034 2.524 2.485 59 1 H 0.926 0.026 2.647 2.544 60 1 H 0.924 0.045 2.377 2.411 61 1 H 0.925 0.049 2.332 2.388 62 1 H 0.925 0.041 2.432 2.439 63 1 H 0.924 0.034 2.532 2.488 64 1 H 0.924 0.039 2.460 2.453 65 1 H 0.925 0.030 2.583 2.513 66 1 H 0.925 0.034 2.525 2.485 67 1 H 0.925 0.037 2.488 2.467 68 1 H 0.925 0.037 2.487 2.466 69 1 H 0.925 0.071 2.072 2.251 70 1 H 0.924 0.060 2.200 2.320 71 1 H 0.926 0.025 2.654 2.548 72 1 H 0.926 0.025 2.656 2.549 73 1 H 0.923 0.076 2.026 2.226 74 1 H 0.924 0.039 2.468 2.457 75 1 H 0.925 0.040 2.452 2.449 76 1 H 0.924 0.037 2.483 2.464 77 1 H 0.924 0.033 2.543 2.494 78 1 H 0.925 0.030 2.582 2.513 79 1 H 0.925 0.036 2.499 2.472 80 1 H 0.925 0.040 2.454 2.450 81 1 H 0.925 0.061 2.182 2.310 82 1 H 0.925 0.040 2.450 2.448 83 1 H 0.925 0.050 2.321 2.382 84 7 N 1.837 -0.032 22.578 7.042 85 7 N 1.044 -0.278 26.427 7.362 Mol. C6AA /au·bohr⁶ : 66705.131863 Mol. C8AA /au·bohr⁸ : 1737806.893658 Mol. α(0) /au : 400.889722 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 3.267 -- 8 Mo 1.048 2 C 1.003 28 C 0.993 2 6 C 3.993 -- 1 N 1.003 3 C 0.983 20 H 0.956 21 H 0.939 3 6 C 3.977 -- 2 C 0.983 4 N 0.978 23 H 0.967 22 H 0.954 4 7 N 3.412 -- 11 C 0.982 5 C 0.981 3 C 0.978 8 Mo 0.328 5 6 C 3.970 -- 4 N 0.981 6 C 0.973 19 H 0.967 18 H 0.959 6 6 C 3.992 -- 7 N 1.016 5 C 0.973 16 H 0.956 17 H 0.935 7 7 N 3.188 -- 6 C 1.016 35 C 1.002 8 Mo 0.941 8 42 Mo 6.120 -- 84 N 1.252 1 N 1.048 9 N 0.975 7 N 0.941 85 N 0.515 4 N 0.328 9 7 N 3.232 -- 10 C 1.007 42 C 0.996 8 Mo 0.975 10 6 C 3.992 -- 9 N 1.007 11 C 0.987 12 H 0.951 13 H 0.940 11 6 C 3.979 -- 10 C 0.987 4 N 0.982 15 H 0.965 14 H 0.952 12 1 H 0.999 -- 10 C 0.951 13 1 H 0.998 -- 10 C 0.940 14 1 H 0.996 -- 11 C 0.952 15 1 H 0.998 -- 11 C 0.965 16 1 H 0.998 -- 6 C 0.956 17 1 H 0.996 -- 6 C 0.935 18 1 H 0.996 -- 5 C 0.959 19 1 H 0.998 -- 5 C 0.967 20 1 H 0.998 -- 2 C 0.956 21 1 H 0.998 -- 2 C 0.939 22 1 H 0.996 -- 3 C 0.954 23 1 H 0.998 -- 3 C 0.967 24 6 C 3.983 -- 25 C 1.918 45 H 0.976 46 H 0.976 25 6 C 3.985 -- 24 C 1.918 26 C 1.025 27 C 1.014 26 6 C 3.996 -- 25 C 1.025 48 H 0.985 47 H 0.971 49 H 0.969 27 6 C 3.992 -- 25 C 1.014 51 H 0.964 50 H 0.961 28 C 0.935 28 6 C 3.981 -- 1 N 0.993 30 C 0.989 29 C 0.982 27 C 0.935 29 6 C 3.994 -- 52 H 0.983 28 C 0.982 54 H 0.981 53 H 0.980 30 6 C 3.992 -- 28 C 0.989 57 H 0.980 55 H 0.966 56 H 0.950 31 6 C 3.985 -- 32 C 1.910 59 H 0.975 58 H 0.958 32 6 C 3.986 -- 31 C 1.910 33 C 1.025 34 C 1.012 33 6 C 3.996 -- 32 C 1.025 62 H 0.985 61 H 0.972 60 H 0.969 34 6 C 3.988 -- 32 C 1.012 64 H 0.974 63 H 0.964 35 C 0.937 35 6 C 3.980 -- 7 N 1.002 37 C 0.987 36 C 0.974 34 C 0.937 36 6 C 3.992 -- 67 H 0.984 65 H 0.981 66 H 0.975 35 C 0.974 37 6 C 3.991 -- 35 C 0.987 68 H 0.983 69 H 0.957 70 H 0.948 38 6 C 3.982 -- 39 C 1.913 72 H 0.976 71 H 0.976 39 6 C 3.987 -- 38 C 1.913 40 C 1.026 41 C 1.018 40 6 C 3.993 -- 39 C 1.026 75 H 0.984 74 H 0.971 73 H 0.909 41 6 C 3.991 -- 39 C 1.018 76 H 0.973 77 H 0.953 42 C 0.938 42 6 C 3.978 -- 9 N 0.996 44 C 0.989 43 C 0.976 41 C 0.938 43 6 C 3.994 -- 79 H 0.985 78 H 0.985 80 H 0.977 42 C 0.976 44 6 C 3.994 -- 42 C 0.989 82 H 0.983 83 H 0.963 81 H 0.960 45 1 H 0.999 -- 24 C 0.976 46 1 H 0.999 -- 24 C 0.976 47 1 H 0.997 -- 26 C 0.971 48 1 H 0.998 -- 26 C 0.985 49 1 H 0.998 -- 26 C 0.969 50 1 H 0.998 -- 27 C 0.961 51 1 H 0.999 -- 27 C 0.964 52 1 H 0.998 -- 29 C 0.983 53 1 H 0.998 -- 29 C 0.980 54 1 H 0.999 -- 29 C 0.981 55 1 H 0.996 -- 30 C 0.966 56 1 H 0.996 -- 30 C 0.950 57 1 H 0.997 -- 30 C 0.980 58 1 H 0.998 -- 31 C 0.958 59 1 H 0.999 -- 31 C 0.975 60 1 H 0.998 -- 33 C 0.969 61 1 H 0.997 -- 33 C 0.972 62 1 H 0.998 -- 33 C 0.985 63 1 H 0.999 -- 34 C 0.964 64 1 H 0.998 -- 34 C 0.974 65 1 H 0.999 -- 36 C 0.981 66 1 H 0.998 -- 36 C 0.975 67 1 H 0.998 -- 36 C 0.984 68 1 H 0.998 -- 37 C 0.983 69 1 H 0.995 -- 37 C 0.957 70 1 H 0.996 -- 37 C 0.948 71 1 H 0.999 -- 38 C 0.976 72 1 H 0.999 -- 38 C 0.976 73 1 H 0.994 -- 40 C 0.909 74 1 H 0.998 -- 40 C 0.971 75 1 H 0.998 -- 40 C 0.984 76 1 H 0.998 -- 41 C 0.973 77 1 H 0.999 -- 41 C 0.953 78 1 H 0.999 -- 43 C 0.985 79 1 H 0.998 -- 43 C 0.985 80 1 H 0.997 -- 43 C 0.977 81 1 H 0.996 -- 44 C 0.960 82 1 H 0.998 -- 44 C 0.983 83 1 H 0.997 -- 44 C 0.963 84 7 N 3.503 -- 85 N 2.166 8 Mo 1.252 85 7 N 2.718 -- 84 N 2.166 8 Mo 0.515 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.350 -1.287 -1.728 full: 0.708 -2.302 -2.672 9.143 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 3.761 11.205 38.310 28.342 11.949 -42.071 q+dip: -2.573 19.498 63.851 45.805 11.726 -61.277 full: -1.864 19.698 64.450 45.499 12.041 -62.586 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 555.6948553 center of mass at/Å : -4.1169642 -4.3212048 4.0839219 moments of inertia/u·Å² : 0.3567445E+04 0.4538803E+04 0.5721591E+04 rotational constants/cm⁻¹ : 0.4725407E-02 0.3714114E-02 0.2946319E-02 * 75 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4520687 2 6 C 3 6 C 1.5268314 3 6 C 4 7 N 1.4591942 4 7 N 5 6 C 1.4622046 5 6 C 6 6 C 1.5359640 6 6 C 7 7 N 1.4452008 1 7 N 8 42 Mo 1.9919352 7 7 N 8 42 Mo 1.9980489 8 42 Mo 9 7 N 2.0123764 (max) 9 7 N 10 6 C 1.4538788 4 7 N 11 6 C 1.4552504 10 6 C 11 6 C 1.5228679 10 6 C 12 1 H 1.0984277 10 6 C 13 1 H 1.1057938 11 6 C 14 1 H 1.0944663 11 6 C 15 1 H 1.1029399 6 6 C 16 1 H 1.0958262 6 6 C 17 1 H 1.1019026 5 6 C 18 1 H 1.0922510 5 6 C 19 1 H 1.0999350 2 6 C 20 1 H 1.0943380 2 6 C 21 1 H 1.1041701 3 6 C 22 1 H 1.0933063 3 6 C 23 1 H 1.1005383 24 6 C 25 6 C 1.3257061 1 7 N 28 6 C 1.4549870 28 6 C 29 6 C 1.5411197 28 6 C 30 6 C 1.5272739 31 6 C 32 6 C 1.3250039 7 7 N 35 6 C 1.4496991 35 6 C 37 6 C 1.5323524 38 6 C 39 6 C 1.3251926 9 7 N 42 6 C 1.4604493 42 6 C 44 6 C 1.5290971 24 6 C 45 1 H 1.0777051 24 6 C 46 1 H 1.0767272 (min) 26 6 C 47 1 H 1.0874145 26 6 C 48 1 H 1.0873547 26 6 C 49 1 H 1.0910989 27 6 C 50 1 H 1.0944868 27 6 C 51 1 H 1.0922543 29 6 C 52 1 H 1.0861622 29 6 C 53 1 H 1.0883800 29 6 C 54 1 H 1.0869734 30 6 C 55 1 H 1.0871675 30 6 C 56 1 H 1.0881767 30 6 C 57 1 H 1.0872181 31 6 C 58 1 H 1.0767512 31 6 C 59 1 H 1.0773655 33 6 C 60 1 H 1.0911384 33 6 C 61 1 H 1.0877898 33 6 C 62 1 H 1.0868099 34 6 C 63 1 H 1.0930261 34 6 C 64 1 H 1.0909882 36 6 C 65 1 H 1.0872589 36 6 C 66 1 H 1.0888109 36 6 C 67 1 H 1.0875172 37 6 C 68 1 H 1.0887269 37 6 C 69 1 H 1.0850938 37 6 C 70 1 H 1.0911061 38 6 C 71 1 H 1.0774999 38 6 C 72 1 H 1.0771277 40 6 C 73 1 H 1.1002405 40 6 C 74 1 H 1.0910806 40 6 C 75 1 H 1.0874523 41 6 C 76 1 H 1.0911971 41 6 C 77 1 H 1.0928531 43 6 C 78 1 H 1.0874828 43 6 C 79 1 H 1.0871038 43 6 C 80 1 H 1.0890430 44 6 C 81 1 H 1.0864293 44 6 C 82 1 H 1.0881518 44 6 C 83 1 H 1.0872653 8 42 Mo 84 7 N 1.8124387 84 7 N 85 7 N 1.1444649 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 51 1.0900064 1.1057938 1.0767272 6 C 6 C 10 1.4691409 1.5411197 1.3250039 6 C 7 N 9 1.4547703 1.4622046 1.4452008 7 N 7 N 1 1.1444649 1.1444649 1.1444649 7 N 42 Mo 4 1.9536998 2.0123764 1.8124387 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 17.07 27.54 29.76 34.67 40.05 44.29 eigval : 47.72 58.79 66.92 77.43 93.78 102.14 eigval : 109.69 113.23 116.75 126.63 131.30 137.50 eigval : 140.51 162.71 163.21 172.77 179.59 188.06 eigval : 203.03 203.59 207.17 222.34 224.77 227.72 eigval : 242.44 243.71 249.04 252.70 259.65 272.80 eigval : 281.23 303.66 309.59 310.99 315.25 334.91 eigval : 341.24 349.18 358.24 361.59 370.90 377.59 eigval : 383.93 395.32 399.67 403.20 408.08 412.82 eigval : 418.86 429.32 435.35 443.08 453.92 457.94 eigval : 462.53 467.02 471.82 495.56 513.12 518.79 eigval : 540.00 551.15 552.88 560.08 579.81 588.06 eigval : 597.22 598.87 691.16 693.55 701.59 776.01 eigval : 793.07 799.79 813.80 856.60 860.72 870.78 eigval : 874.54 880.94 882.08 886.34 892.94 897.21 eigval : 907.29 911.66 914.09 937.34 940.21 943.87 eigval : 945.16 949.54 958.67 962.46 967.34 974.23 eigval : 978.11 980.32 988.74 992.25 998.51 1003.87 eigval : 1007.02 1010.29 1026.14 1028.41 1035.57 1040.18 eigval : 1042.73 1043.29 1046.37 1053.82 1058.23 1068.93 eigval : 1086.70 1096.19 1105.63 1131.64 1135.94 1142.47 eigval : 1145.22 1147.98 1154.16 1158.12 1171.22 1178.10 eigval : 1178.46 1199.68 1213.09 1220.50 1231.42 1239.93 eigval : 1246.92 1247.24 1255.58 1258.34 1263.10 1277.94 eigval : 1287.77 1288.51 1304.08 1304.73 1305.85 1314.53 eigval : 1323.29 1329.94 1338.31 1342.50 1352.13 1384.82 eigval : 1387.29 1387.46 1392.65 1394.71 1395.32 1404.41 eigval : 1406.26 1408.45 1416.70 1420.10 1421.13 1456.26 eigval : 1460.65 1462.38 1463.92 1467.11 1467.91 1469.79 eigval : 1470.91 1473.19 1475.92 1476.39 1479.85 1482.46 eigval : 1483.69 1485.62 1487.18 1488.64 1490.75 1493.78 eigval : 1497.19 1498.88 1501.96 1505.83 1508.94 1512.55 eigval : 1517.17 1518.36 1715.73 1718.97 1720.55 2037.23 eigval : 2769.64 2794.85 2827.64 2839.10 2859.92 2862.96 eigval : 2869.41 2886.81 2919.70 2933.55 2941.94 2948.28 eigval : 2949.13 2955.53 2960.13 2963.69 2975.50 2980.49 eigval : 2982.36 2984.23 2985.73 2987.19 2987.30 3007.81 eigval : 3009.36 3011.11 3013.61 3017.32 3021.22 3023.02 eigval : 3024.82 3027.65 3029.66 3030.26 3032.64 3034.77 eigval : 3035.20 3035.48 3035.93 3036.38 3038.72 3044.25 eigval : 3044.66 3048.21 3067.02 3095.34 3096.00 3098.80 eigval : 3115.08 3118.82 3122.50 reduced masses (amu) 1: 13.09 2: 14.25 3: 23.78 4: 16.97 5: 22.80 6: 18.04 7: 12.84 8: 11.25 9: 10.75 10: 10.55 11: 10.01 12: 11.42 13: 11.00 14: 13.56 15: 13.73 16: 10.31 17: 11.92 18: 8.08 19: 17.11 20: 4.06 21: 5.95 22: 10.77 23: 12.40 24: 8.13 25: 16.41 26: 11.12 27: 15.18 28: 21.61 29: 21.61 30: 17.64 31: 12.58 32: 10.64 33: 10.27 34: 12.00 35: 16.06 36: 11.40 37: 18.83 38: 3.72 39: 22.14 40: 5.68 41: 22.28 42: 10.72 43: 11.07 44: 7.51 45: 6.12 46: 7.15 47: 11.32 48: 11.29 49: 13.41 50: 2.95 51: 9.53 52: 8.61 53: 9.17 54: 8.20 55: 8.45 56: 7.93 57: 12.71 58: 8.82 59: 9.22 60: 9.74 61: 8.50 62: 9.88 63: 9.60 64: 9.26 65: 8.58 66: 8.88 67: 10.63 68: 8.87 69: 9.78 70: 17.74 71: 9.45 72: 9.56 73: 10.30 74: 9.82 75: 8.79 76: 9.13 77: 10.88 78: 10.03 79: 33.00 80: 9.76 81: 2.95 82: 2.76 83: 3.14 84: 7.09 85: 8.77 86: 8.64 87: 8.77 88: 6.91 89: 6.91 90: 7.43 91: 3.91 92: 4.42 93: 7.11 94: 8.39 95: 4.03 96: 6.12 97: 8.12 98: 7.49 99: 6.88 100: 5.48 101: 5.54 102: 5.19 103: 6.62 104: 6.89 105: 6.66 106: 7.62 107: 6.90 108: 6.18 109: 5.05 110: 6.58 111: 6.18 112: 6.64 113: 5.47 114: 4.55 115: 5.27 116: 5.06 117: 5.35 118: 4.66 119: 4.55 120: 4.98 121: 6.97 122: 4.67 123: 7.42 124: 4.69 125: 7.67 126: 9.46 127: 9.48 128: 9.23 129: 8.91 130: 5.44 131: 4.70 132: 5.15 133: 7.03 134: 7.85 135: 8.03 136: 7.05 137: 7.68 138: 7.60 139: 7.49 140: 6.38 141: 6.38 142: 5.42 143: 4.72 144: 4.96 145: 8.13 146: 8.07 147: 5.86 148: 6.43 149: 6.32 150: 5.88 151: 8.42 152: 6.87 153: 4.90 154: 4.29 155: 4.95 156: 5.84 157: 3.87 158: 3.76 159: 4.23 160: 3.64 161: 4.16 162: 3.39 163: 3.21 164: 3.23 165: 3.10 166: 3.01 167: 2.95 168: 2.99 169: 3.00 170: 3.09 171: 2.60 172: 2.58 173: 2.40 174: 1.89 175: 1.69 176: 1.82 177: 1.81 178: 1.85 179: 1.93 180: 1.91 181: 1.77 182: 1.77 183: 1.74 184: 1.59 185: 1.72 186: 1.69 187: 1.76 188: 1.72 189: 1.70 190: 1.68 191: 1.60 192: 1.61 193: 1.62 194: 1.66 195: 1.64 196: 1.59 197: 1.60 198: 1.58 199: 1.72 200: 1.63 201: 11.26 202: 11.28 203: 11.26 204: 14.00 205: 1.78 206: 1.75 207: 1.78 208: 1.72 209: 1.72 210: 1.73 211: 1.73 212: 1.59 213: 1.62 214: 1.65 215: 1.82 216: 1.73 217: 1.79 218: 1.84 219: 1.71 220: 1.62 221: 1.72 222: 1.64 223: 1.71 224: 1.63 225: 1.77 226: 1.72 227: 1.78 228: 1.74 229: 1.79 230: 1.78 231: 1.78 232: 1.81 233: 1.83 234: 1.92 235: 1.91 236: 1.84 237: 1.68 238: 1.75 239: 1.71 240: 1.70 241: 1.42 242: 1.80 243: 1.50 244: 1.49 245: 1.55 246: 1.60 247: 1.67 248: 1.54 249: 1.70 250: 1.52 251: 1.57 252: 1.54 253: 2.08 254: 2.03 255: 2.06 IR intensities (km·mol⁻¹) 1: 0.44 2: 0.36 3: 0.18 4: 0.33 5: 0.18 6: 0.51 7: 0.05 8: 0.10 9: 0.10 10: 0.20 11: 0.21 12: 0.25 13: 0.59 14: 0.23 15: 0.23 16: 0.86 17: 1.73 18: 0.69 19: 1.62 20: 1.75 21: 0.02 22: 1.31 23: 3.65 24: 1.41 25: 7.11 26: 0.44 27: 2.08 28: 5.32 29: 0.84 30: 1.50 31: 0.64 32: 0.73 33: 1.08 34: 6.56 35: 9.31 36: 2.24 37: 21.95 38: 1.05 39: 24.57 40: 4.13 41: 13.76 42: 1.82 43: 2.62 44: 4.73 45: 7.86 46: 0.96 47: 12.45 48: 7.72 49: 23.27 50: 10.93 51: 10.49 52: 28.27 53: 4.29 54: 1.15 55: 2.68 56: 0.25 57: 1.05 58: 1.31 59: 8.19 60: 4.82 61: 5.97 62: 4.89 63: 4.31 64: 3.46 65: 0.91 66: 2.99 67: 5.48 68: 3.75 69: 6.24 70: 0.94 71: 10.30 72: 20.36 73: 30.68 74: 14.70 75: 2.80 76: 1.50 77: 5.93 78: 13.16 79: 8.38 80: 6.54 81: 2.46 82: 0.94 83: 0.37 84: 16.92 85: 13.37 86: 33.24 87: 7.68 88: 42.84 89: 32.69 90: 14.87 91: 28.20 92: 26.74 93: 9.83 94: 1.76 95: 24.01 96: 1.02 97: 13.87 98: 11.82 99: 4.02 100: 2.01 101: 2.05 102: 1.32 103: 22.61 104: 27.40 105: 18.73 106: 8.46 107: 6.21 108: 21.28 109: 0.99 110: 10.50 111: 13.74 112: 12.68 113: 1.40 114: 1.58 115: 8.66 116: 21.93 117: 3.10 118: 4.40 119: 2.00 120: 3.27 121: 1.65 122: 3.31 123: 3.00 124: 9.14 125: 8.40 126: 29.79 127: 6.89 128: 31.39 129: 24.40 130: 39.56 131: 56.93 132: 54.13 133: 18.92 134: 28.01 135: 19.30 136: 25.86 137:130.84 138:126.98 139:147.71 140: 16.10 141: 28.10 142: 23.25 143: 1.71 144: 42.31 145: 74.91 146: 27.07 147: 4.20 148: 27.33 149: 60.09 150: 8.92 151: 17.54 152: 6.39 153: 21.53 154: 23.19 155: 44.07 156: 38.72 157: 16.91 158: 2.33 159: 16.67 160: 17.40 161: 15.28 162: 0.52 163: 3.52 164: 2.20 165: 1.02 166: 9.21 167: 9.93 168: 6.32 169: 0.74 170: 3.29 171: 17.28 172: 11.52 173: 11.84 174: 1.54 175: 2.89 176: 2.10 177: 0.98 178: 1.35 179: 1.65 180: 8.39 181: 0.98 182: 1.42 183: 4.25 184: 2.32 185: 6.80 186: 6.69 187: 3.15 188: 3.89 189: 0.66 190: 3.49 191: 8.43 192: 4.67 193: 4.42 194: 6.86 195: 3.75 196: 6.91 197: 19.47 198: 4.16 199: 5.08 200: 5.58 201: 45.71 202: 33.32 203: 59.04 204:****** 205: 91.30 206: 82.13 207: 69.46 208:100.97 209: 32.72 210: 86.31 211:183.76 212:141.46 213:109.47 214: 72.10 215: 65.68 216: 29.38 217: 60.71 218: 58.33 219: 32.24 220: 77.39 221: 33.34 222: 43.53 223: 65.52 224: 69.60 225: 54.33 226: 68.52 227: 28.48 228: 72.88 229: 57.70 230: 17.65 231:118.46 232: 32.46 233: 43.14 234: 58.12 235: 54.02 236: 54.52 237: 33.25 238: 90.06 239: 29.58 240: 51.60 241:153.15 242: 37.34 243: 15.02 244: 19.37 245: 25.82 246: 15.86 247: 33.04 248: 46.71 249: 6.35 250: 45.22 251: 59.59 252: 38.08 253: 77.38 254: 75.51 255: 75.97 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 249 : : # 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 17.07 -2.07175 ( 1.34%) -1.37485 ( 98.66%) -1.38419 2 27.54 -1.78854 ( 8.43%) -1.23313 ( 91.57%) -1.27997 3 29.76 -1.74284 ( 11.15%) -1.21025 ( 88.85%) -1.26962 4 34.67 -1.65255 ( 18.77%) -1.16502 ( 81.23%) -1.25653 5 40.05 -1.56727 ( 29.16%) -1.12226 ( 70.84%) -1.25202 6 44.29 -1.50784 ( 38.11%) -1.09245 ( 61.89%) -1.25074 7 47.72 -1.46386 ( 45.34%) -1.07037 ( 54.66%) -1.24878 8 58.79 -1.34088 ( 65.65%) -1.00855 ( 34.35%) -1.22674 9 66.92 -1.26476 ( 76.24%) -0.97020 ( 23.76%) -1.19476 10 77.43 -1.17915 ( 85.19%) -0.92696 ( 14.81%) -1.14180 11 93.78 -1.06727 ( 92.52%) -0.87023 ( 7.48%) -1.05254 12 102.14 -1.01758 ( 94.57%) -0.84491 ( 5.43%) -1.00820 13 109.69 -0.97628 ( 95.86%) -0.82381 ( 4.14%) -0.96997 14 113.23 -0.95791 ( 96.34%) -0.81440 ( 3.66%) -0.95265 15 116.75 -0.94019 ( 96.75%) -0.80531 ( 3.25%) -0.93580 16 126.63 -0.89343 ( 97.63%) -0.78126 ( 2.37%) -0.89077 17 131.30 -0.87266 ( 97.94%) -0.77053 ( 2.06%) -0.87055 18 137.50 -0.84628 ( 98.28%) -0.75687 ( 1.72%) -0.84474 19 140.51 -0.83392 ( 98.42%) -0.75046 ( 1.58%) -0.83260 20 162.71 -0.75075 ( 99.12%) -0.70699 ( 0.88%) -0.75036 21 163.21 -0.74905 ( 99.13%) -0.70609 ( 0.87%) -0.74867 22 172.77 -0.71707 ( 99.30%) -0.68921 ( 0.70%) -0.71688 23 179.59 -0.69548 ( 99.40%) -0.67775 ( 0.60%) -0.69537 24 188.06 -0.66989 ( 99.50%) -0.66409 ( 0.50%) -0.66986 25 203.03 -0.62774 ( 99.63%) -0.64141 ( 0.37%) -0.62779 26 203.59 -0.62622 ( 99.64%) -0.64059 ( 0.36%) -0.62628 27 207.17 -0.61671 ( 99.66%) -0.63543 ( 0.34%) -0.61678 28 222.34 -0.57840 ( 99.74%) -0.61450 ( 0.26%) -0.57849 29 224.77 -0.57254 ( 99.76%) -0.61127 ( 0.24%) -0.57263 30 227.72 -0.56554 ( 99.77%) -0.60741 ( 0.23%) -0.56564 31 242.44 -0.53216 ( 99.82%) -0.58886 ( 0.18%) -0.53227 32 243.71 -0.52940 ( 99.82%) -0.58731 ( 0.18%) -0.52951 33 249.04 -0.51799 ( 99.84%) -0.58090 ( 0.16%) -0.51809 34 252.70 -0.51033 ( 99.85%) -0.57658 ( 0.15%) -0.51043 35 259.65 -0.49615 ( 99.86%) -0.56854 ( 0.14%) -0.49625 36 272.80 -0.47060 ( 99.89%) -0.55391 ( 0.11%) -0.47069 37 281.23 -0.45502 ( 99.90%) -0.54489 ( 0.10%) -0.45511 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.630E+17 23792.041 146.212 146.203 ROT 0.233E+08 888.752 2.981 36.689 INT 0.147E+25 24680.793 149.193 182.892 TR 0.127E+29 1481.254 4.968 44.810 TOT 26162.0473 154.1608 227.7018 952.7045 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.416919E-01 0.780266E+00 0.108188E+00 0.672077E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -102.856462100448 Eh :: ::.................................................:: :: total energy -103.528539560764 Eh :: :: zero point energy 0.738574080245 Eh :: :: G(RRHO) w/o ZPVE -0.066496619929 Eh :: :: G(RRHO) contrib. 0.672077460316 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -103.528539560764 Eh | | TOTAL ENTHALPY -102.748273604345 Eh | | TOTAL FREE ENERGY -102.856462100448 Eh | | GRADIENT NORM 0.000284339753 Eh/α | | HOMO-LUMO GAP 2.042598298944 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:43:23.703 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 24.565 sec * cpu-time: 0 d, 0 h, 3 min, 14.572 sec * ratio c/w: 7.921 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.093 sec * cpu-time: 0 d, 0 h, 0 min, 0.714 sec * ratio c/w: 7.709 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 4.793 sec * cpu-time: 0 d, 0 h, 0 min, 38.224 sec * ratio c/w: 7.974 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 19.486 sec * cpu-time: 0 d, 0 h, 2 min, 34.238 sec * ratio c/w: 7.915 speedup