----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:29:00.711 ------------------------------------------------- | 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 242 : : # atomic orbitals 241 : : # shells 137 : : # electrons 263 : : 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 -147.6464003 -0.147646E+03 0.745E+00 1.24 0.0 T 2 -145.7320977 0.191430E+01 0.866E+00 0.06 1.0 T 3 -149.3481348 -0.361604E+01 0.328E+00 0.07 1.0 T 4 -149.4774878 -0.129353E+00 0.325E+00 0.52 1.0 T 5 -149.5335403 -0.560525E-01 0.240E+00 0.31 1.0 T 6 -149.4505715 0.829688E-01 0.281E+00 0.04 1.0 T 7 -149.5934689 -0.142897E+00 0.124E+00 0.14 1.0 T 8 -149.5546832 0.387857E-01 0.152E+00 0.31 1.0 T 9 -149.6051003 -0.504171E-01 0.293E-01 0.12 1.0 T 10 -149.5895576 0.155427E-01 0.800E-01 0.05 1.0 T 11 -149.6057096 -0.161520E-01 0.346E-01 0.14 1.0 T 12 -149.6074577 -0.174808E-02 0.102E-01 0.11 1.0 T 13 -149.6077006 -0.242894E-03 0.566E-02 0.10 1.0 T 14 -149.6078370 -0.136419E-03 0.684E-02 0.09 1.0 T 15 -149.6078431 -0.603857E-05 0.506E-02 0.11 1.0 T 16 -149.6079264 -0.833754E-04 0.207E-02 0.10 1.0 T 17 -149.6079388 -0.123864E-04 0.522E-03 0.10 2.1 T 18 -149.6079393 -0.450081E-06 0.250E-03 0.10 4.3 T 19 -149.6079390 0.266912E-06 0.378E-03 0.10 2.9 T 20 -149.6079394 -0.409212E-06 0.162E-03 0.10 6.6 T 21 -149.6079395 -0.588539E-07 0.826E-04 0.10 13.1 T 22 -149.6079395 -0.135370E-07 0.750E-05 0.10 143.9 T *** convergence criteria satisfied after 22 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8396268 -22.8474 ... ... ... ... 126 2.0000 -0.4049170 -11.0184 127 2.0000 -0.3970682 -10.8048 128 2.0000 -0.3731076 -10.1528 129 2.0000 -0.3720740 -10.1246 130 2.0000 -0.3537060 -9.6248 131 1.9990 -0.3196386 -8.6978 132 0.8488 -0.3065455 -8.3415 (HOMO) 133 0.1000 -0.3028262 -8.2403 (LUMO) 134 0.0522 -0.3021592 -8.2222 135 0.0000 -0.2904294 -7.9030 136 0.0000 -0.2898400 -7.8869 137 -0.2854435 -7.7673 ... ... ... 241 1.3062161 35.5440 ------------------------------------------------------------- HL-Gap 0.0037194 Eh 0.1012 eV Fermi-level -0.3090099 Eh -8.4086 eV SCC (total) 0 d, 0 h, 0 min, 0.285 sec SCC setup ... 0 min, 0.003 sec ( 1.219%) Dispersion ... 0 min, 0.003 sec ( 0.994%) classical contributions ... 0 min, 0.000 sec ( 0.097%) integral evaluation ... 0 min, 0.014 sec ( 4.900%) iterations ... 0 min, 0.229 sec ( 80.280%) molecular gradient ... 0 min, 0.034 sec ( 11.989%) printout ... 0 min, 0.001 sec ( 0.501%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -147.928452310177 Eh :: :: total w/o Gsasa/hb -147.890237313778 Eh :: :: gradient norm 0.076176960839 Eh/a0 :: :: HOMO-LUMO gap 0.101208680717 eV :: ::.................................................:: :: SCC energy -149.607939501142 Eh :: :: -> isotropic ES 0.279308184457 Eh :: :: -> anisotropic ES 0.001523548881 Eh :: :: -> anisotropic XC 0.044801650997 Eh :: :: -> dispersion -0.119837003928 Eh :: :: -> Gsolv -0.074059434135 Eh :: :: -> Gelec -0.035844437736 Eh :: :: -> Gsasa -0.042738876270 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.675784802170 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 258 : : ANC micro-cycles 20 : : degrees of freedom 252 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0041679111439250E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010078 0.010218 0.010262 0.010431 0.010669 0.010855 0.010944 0.011137 0.011210 0.011300 0.011611 Highest eigenvalues 2.041762 2.082722 2.087715 2.099929 2.115505 2.115870 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -149.6079395 -0.149608E+03 0.129E-04 0.10 0.0 T 2 -149.6079395 0.410353E-07 0.138E-03 0.10 7.8 T 3 -149.6079395 -0.413566E-07 0.309E-05 0.10 348.9 T 4 -149.6079395 -0.201510E-10 0.107E-05 0.10 1008.6 T SCC iter. ... 0 min, 0.043 sec gradient ... 0 min, 0.034 sec * total energy : -147.9284523 Eh change -0.1953140E-09 Eh gradient norm : 0.0761762 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4108018 α lambda -0.1585161E-01 maximum displ.: 0.1145450 α in ANC's #23, #29, #54, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -149.6601690 -0.149660E+03 0.102E+00 0.05 0.0 T 2 -149.4080418 0.252127E+00 0.440E+00 1.06 1.0 T 3 -149.6571078 -0.249066E+00 0.981E-01 0.43 1.0 T 4 -149.6706672 -0.135594E-01 0.774E-01 0.25 1.0 T 5 -149.6769039 -0.623677E-02 0.553E-01 0.16 1.0 T 6 -149.6848818 -0.797781E-02 0.845E-02 0.09 1.0 T 7 -149.6839358 0.945949E-03 0.109E-01 0.10 1.0 T 8 -149.6833571 0.578754E-03 0.251E-01 0.07 1.0 T 9 -149.6849606 -0.160359E-02 0.613E-02 0.11 1.0 T 10 -149.6850500 -0.893573E-04 0.972E-03 0.10 1.1 T 11 -149.6850466 0.342896E-05 0.134E-02 0.10 1.0 T 12 -149.6850507 -0.417759E-05 0.538E-03 0.10 2.0 T 13 -149.6850483 0.249612E-05 0.110E-02 0.10 1.0 T 14 -149.6850516 -0.336372E-05 0.173E-03 0.10 6.2 T 15 -149.6850510 0.576711E-06 0.467E-03 0.10 2.3 T 16 -149.6850516 -0.592105E-06 0.104E-03 0.10 10.4 T 17 -149.6850517 -0.364615E-07 0.252E-04 0.10 42.7 T 18 -149.6850517 0.136018E-08 0.303E-04 0.10 35.6 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.034 sec * total energy : -147.9399220 Eh change -0.1146967E-01 Eh gradient norm : 0.0329166 Eh/α predicted -0.9263764E-02 ( -19.23%) displ. norm : 0.5335275 α lambda -0.8325728E-02 maximum displ.: 0.1717705 α in ANC's #23, #29, #18, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -149.6577926 -0.149658E+03 0.159E+00 0.02 0.0 T 2 -149.1467320 0.511061E+00 0.634E+00 1.62 1.0 T 3 -149.6551289 -0.508397E+00 0.151E+00 0.80 1.0 T 4 -149.7084136 -0.532847E-01 0.114E+00 0.38 1.0 T 5 -149.7111608 -0.274716E-02 0.972E-01 0.27 1.0 T 6 -149.7267969 -0.156361E-01 0.559E-01 0.14 1.0 T 7 -149.7323525 -0.555557E-02 0.266E-01 0.07 1.0 T 8 -149.7340642 -0.171170E-02 0.484E-02 0.09 1.0 T 9 -149.7340805 -0.163472E-04 0.310E-02 0.08 1.0 T 10 -149.7340202 0.603176E-04 0.383E-02 0.09 1.0 T 11 -149.7341642 -0.143956E-03 0.121E-02 0.09 1.0 T 12 -149.7341511 0.130650E-04 0.261E-02 0.08 1.0 T 13 -149.7341701 -0.189531E-04 0.121E-03 0.09 8.9 T 14 -149.7341700 0.137823E-07 0.175E-03 0.09 6.1 T 15 -149.7341700 0.724151E-07 0.263E-03 0.09 4.1 T 16 -149.7341700 -0.346456E-07 0.207E-03 0.09 5.2 T 17 -149.7341701 -0.106761E-06 0.362E-04 0.09 29.8 T 18 -149.7341701 -0.733792E-09 0.253E-04 0.09 42.6 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.034 sec * total energy : -147.9457612 Eh change -0.5839201E-02 Eh gradient norm : 0.0179052 Eh/α predicted -0.5347829E-02 ( -8.42%) displ. norm : 0.5820194 α lambda -0.4654979E-02 maximum displ.: 0.2074115 α in ANC's #23, #18, #11, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -149.6878719 -0.149688E+03 0.140E+00 0.02 0.0 T 2 -149.2549567 0.432915E+00 0.557E+00 1.55 1.0 T 3 -149.6750136 -0.420057E+00 0.153E+00 0.68 1.0 T 4 -149.7157895 -0.407759E-01 0.122E+00 0.33 1.0 T 5 -149.7259812 -0.101918E-01 0.959E-01 0.20 1.0 T 6 -149.7480674 -0.220862E-01 0.211E-01 0.08 1.0 T 7 -149.7483651 -0.297655E-03 0.150E-01 0.06 1.0 T 8 -149.7486955 -0.330414E-03 0.127E-01 0.07 1.0 T 9 -149.7488084 -0.112955E-03 0.584E-02 0.06 1.0 T 10 -149.7490515 -0.243029E-03 0.295E-02 0.08 1.0 T 11 -149.7491383 -0.867753E-04 0.878E-03 0.07 1.2 T 12 -149.7491290 0.928059E-05 0.224E-02 0.07 1.0 T 13 -149.7491407 -0.116945E-04 0.291E-03 0.07 3.7 T 14 -149.7491409 -0.210177E-06 0.552E-04 0.07 19.5 T 15 -149.7491408 0.333367E-07 0.168E-03 0.07 6.4 T 16 -149.7491408 0.123680E-07 0.134E-03 0.07 8.0 T 17 -149.7491409 -0.436661E-07 0.554E-04 0.07 19.5 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.034 sec * total energy : -147.9494832 Eh change -0.3721992E-02 Eh gradient norm : 0.0203454 Eh/α predicted -0.3115974E-02 ( -16.28%) displ. norm : 0.7164346 α lambda -0.4633578E-02 maximum displ.: 0.2621608 α in ANC's #18, #11, #23, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -149.6984885 -0.149698E+03 0.121E+00 0.02 0.0 T 2 -149.3252858 0.373203E+00 0.466E+00 1.36 1.0 T 3 -149.6740031 -0.348717E+00 0.163E+00 0.46 1.0 T 4 -149.7112664 -0.372633E-01 0.120E+00 0.19 1.0 T 5 -149.7450626 -0.337962E-01 0.278E-01 0.08 1.0 T 6 -149.7476404 -0.257784E-02 0.268E-01 0.04 1.0 T 7 -149.7328573 0.147831E-01 0.669E-01 0.07 1.0 T 8 -149.7497674 -0.169101E-01 0.112E-01 0.07 1.0 T 9 -149.7504981 -0.730761E-03 0.392E-02 0.06 1.0 T 10 -149.7500282 0.469941E-03 0.119E-01 0.06 1.0 T 11 -149.7504883 -0.460087E-03 0.199E-02 0.06 1.0 T 12 -149.7505024 -0.141024E-04 0.337E-02 0.06 1.0 T 13 -149.7505316 -0.291580E-04 0.227E-03 0.06 4.7 T 14 -149.7505320 -0.401168E-06 0.129E-03 0.06 8.4 T 15 -149.7505315 0.475069E-06 0.473E-03 0.06 2.3 T 16 -149.7505318 -0.285489E-06 0.353E-03 0.06 3.1 T 17 -149.7505320 -0.228993E-06 0.152E-03 0.06 7.1 T 18 -149.7505320 -0.574388E-07 0.546E-04 0.06 19.7 T 19 -149.7505321 -0.538245E-08 0.241E-04 0.06 44.8 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.034 sec * total energy : -147.9532658 Eh change -0.3782629E-02 Eh gradient norm : 0.0186724 Eh/α predicted -0.3505953E-02 ( -7.31%) displ. norm : 0.7343850 α lambda -0.3971608E-02 maximum displ.: 0.3137720 α in ANC's #11, #18, #10, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -149.7150764 -0.149715E+03 0.924E-01 0.01 0.0 T 2 -149.4353574 0.279719E+00 0.379E+00 1.08 1.0 T 3 -149.6763571 -0.241000E+00 0.161E+00 0.31 1.0 T 4 -149.7064562 -0.300991E-01 0.113E+00 0.15 1.0 T 5 -149.7284297 -0.219735E-01 0.829E-01 0.03 1.0 T 6 -149.7222185 0.621120E-02 0.785E-01 0.06 1.0 T 7 -149.7316822 -0.946375E-02 0.651E-01 0.02 1.0 T 8 -149.7441495 -0.124672E-01 0.935E-02 0.04 1.0 T 9 -149.7442072 -0.577776E-04 0.101E-01 0.05 1.0 T 10 -149.7444496 -0.242361E-03 0.142E-02 0.05 1.0 T 11 -149.7444507 -0.110600E-05 0.163E-02 0.05 1.0 T 12 -149.7444424 0.832862E-05 0.229E-02 0.05 1.0 T 13 -149.7444439 -0.156921E-05 0.220E-02 0.05 1.0 T 14 -149.7444534 -0.948145E-05 0.956E-03 0.05 1.1 T 15 -149.7444548 -0.139076E-05 0.568E-03 0.05 1.9 T 16 -149.7444557 -0.862382E-06 0.299E-04 0.05 36.1 T 17 -149.7444557 0.509272E-08 0.610E-04 0.05 17.7 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.034 sec * total energy : -147.9565137 Eh change -0.3247945E-02 Eh gradient norm : 0.0171437 Eh/α predicted -0.3056792E-02 ( -5.89%) displ. norm : 0.7259553 α lambda -0.3329908E-02 maximum displ.: 0.3584550 α in ANC's #11, #10, #18, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -149.7273084 -0.149727E+03 0.630E-01 0.03 0.0 T 2 -149.5292100 0.198098E+00 0.307E+00 0.62 1.0 T 3 -149.7087392 -0.179529E+00 0.103E+00 0.08 1.0 T 4 -149.7318598 -0.231206E-01 0.469E-01 0.05 1.0 T 5 -149.7318955 -0.356982E-04 0.300E-01 0.09 1.0 T 6 -149.7302710 0.162451E-02 0.584E-01 0.03 1.0 T 7 -149.7395714 -0.930036E-02 0.151E-01 0.03 1.0 T 8 -149.7404757 -0.904270E-03 0.144E-01 0.05 1.0 T 9 -149.7409015 -0.425873E-03 0.563E-02 0.05 1.0 T 10 -149.7409829 -0.813793E-04 0.174E-02 0.04 1.0 T 11 -149.7409843 -0.135304E-05 0.196E-02 0.04 1.0 T 12 -149.7409930 -0.869924E-05 0.432E-03 0.04 2.5 T 13 -149.7409929 0.561831E-07 0.674E-03 0.04 1.6 T 14 -149.7409935 -0.558925E-06 0.480E-03 0.04 2.2 T 15 -149.7409940 -0.566179E-06 0.184E-03 0.04 5.9 T 16 -149.7409941 -0.788172E-07 0.518E-04 0.04 20.8 T 17 -149.7409941 -0.276793E-08 0.148E-04 0.04 72.8 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.034 sec * total energy : -147.9593058 Eh change -0.2792025E-02 Eh gradient norm : 0.0159369 Eh/α predicted -0.2542405E-02 ( -8.94%) displ. norm : 0.7458704 α lambda -0.3044173E-02 maximum displ.: 0.3902819 α in ANC's #11, #10, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -149.7362417 -0.149736E+03 0.449E-01 0.02 0.0 T 2 -149.5806601 0.155582E+00 0.264E+00 0.44 1.0 T 3 -149.7320458 -0.151386E+00 0.562E-01 0.09 1.0 T 4 -149.7361041 -0.405830E-02 0.248E-01 0.05 1.0 T 5 -149.7365219 -0.417808E-03 0.282E-01 0.06 1.0 T 6 -149.7390915 -0.256961E-02 0.285E-01 0.03 1.0 T 7 -149.7424107 -0.331913E-02 0.326E-02 0.04 1.0 T 8 -149.7422320 0.178661E-03 0.831E-02 0.04 1.0 T 9 -149.7424356 -0.203570E-03 0.269E-02 0.04 1.0 T 10 -149.7424501 -0.145659E-04 0.336E-03 0.04 3.2 T 11 -149.7424499 0.269129E-06 0.575E-03 0.04 1.9 T 12 -149.7424506 -0.754903E-06 0.183E-03 0.04 5.9 T 13 -149.7424506 0.340446E-07 0.187E-03 0.04 5.8 T 14 -149.7424506 -0.417454E-07 0.140E-03 0.04 7.7 T 15 -149.7424507 -0.361467E-07 0.849E-04 0.04 12.7 T 16 -149.7424507 -0.197307E-07 0.121E-04 0.04 89.1 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.034 sec * total energy : -147.9619919 Eh change -0.2686089E-02 Eh gradient norm : 0.0168744 Eh/α predicted -0.2368865E-02 ( -11.81%) displ. norm : 0.7774330 α lambda -0.3158316E-02 maximum displ.: 0.4169878 α in ANC's #11, #10, #6, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -149.7466747 -0.149747E+03 0.275E-01 0.05 0.0 T 2 -149.7051252 0.415495E-01 0.119E+00 0.08 1.0 T 3 -149.7243579 -0.192327E-01 0.566E-01 0.12 1.0 T 4 -149.7488674 -0.245095E-01 0.153E-01 0.05 1.0 T 5 -149.7486644 0.203074E-03 0.132E-01 0.04 1.0 T 6 -149.7477165 0.947883E-03 0.172E-01 0.05 1.0 T 7 -149.7497223 -0.200579E-02 0.976E-02 0.04 1.0 T 8 -149.7500346 -0.312321E-03 0.876E-03 0.04 1.2 T 9 -149.7500236 0.109806E-04 0.139E-02 0.04 1.0 T 10 -149.7500345 -0.108866E-04 0.448E-03 0.04 2.4 T 11 -149.7500365 -0.201504E-05 0.114E-03 0.04 9.5 T 12 -149.7500366 -0.835295E-07 0.414E-04 0.04 26.1 T 13 -149.7500366 0.153762E-07 0.513E-04 0.04 21.0 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.034 sec * total energy : -147.9647025 Eh change -0.2710671E-02 Eh gradient norm : 0.0172740 Eh/α predicted -0.2533605E-02 ( -6.53%) displ. norm : 0.8026434 α lambda -0.3052568E-02 maximum displ.: 0.4255374 α in ANC's #11, #10, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -149.7485271 -0.149749E+03 0.369E-01 0.03 0.0 T 2 -149.6802668 0.682603E-01 0.169E+00 0.14 1.0 T 3 -149.7274244 -0.471577E-01 0.510E-01 0.20 1.0 T 4 -149.7538851 -0.264606E-01 0.145E-01 0.04 1.0 T 5 -149.7499762 0.390890E-02 0.205E-01 0.06 1.0 T 6 -149.7508074 -0.831269E-03 0.217E-01 0.04 1.0 T 7 -149.7540363 -0.322882E-02 0.970E-02 0.03 1.0 T 8 -149.7544625 -0.426268E-03 0.289E-02 0.03 1.0 T 9 -149.7545543 -0.917389E-04 0.145E-02 0.03 1.0 T 10 -149.7545594 -0.511204E-05 0.688E-03 0.03 1.6 T 11 -149.7545646 -0.521879E-05 0.209E-03 0.03 5.1 T 12 -149.7545647 -0.105926E-06 0.254E-03 0.03 4.2 T 13 -149.7545649 -0.177684E-06 0.510E-04 0.03 21.2 T 14 -149.7545649 0.131720E-08 0.391E-04 0.03 27.6 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.034 sec * total energy : -147.9671902 Eh change -0.2487706E-02 Eh gradient norm : 0.0149724 Eh/α predicted -0.2509579E-02 ( 0.88%) displ. norm : 0.7681806 α lambda -0.2732268E-02 maximum displ.: 0.4078214 α in ANC's #11, #10, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -149.7601858 -0.149760E+03 0.261E-01 0.03 0.0 T 2 -149.7245560 0.356298E-01 0.100E+00 0.08 1.0 T 3 -149.7616377 -0.370817E-01 0.262E-01 0.03 1.0 T 4 -149.7618702 -0.232481E-03 0.860E-02 0.02 1.0 T 5 -149.7472795 0.145907E-01 0.326E-01 0.11 1.0 T 6 -149.7618780 -0.145985E-01 0.575E-02 0.03 1.0 T 7 -149.7619442 -0.662287E-04 0.490E-02 0.03 1.0 T 8 -149.7620611 -0.116936E-03 0.154E-02 0.03 1.0 T 9 -149.7620786 -0.174971E-04 0.953E-03 0.03 1.1 T 10 -149.7620813 -0.264702E-05 0.248E-03 0.03 4.4 T 11 -149.7620815 -0.271625E-06 0.853E-04 0.03 12.6 T 12 -149.7620815 0.738910E-08 0.669E-04 0.03 16.1 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.034 sec * total energy : -147.9694743 Eh change -0.2284085E-02 Eh gradient norm : 0.0126159 Eh/α predicted -0.2172294E-02 ( -4.89%) displ. norm : 0.7983916 α lambda -0.2411607E-02 maximum displ.: 0.4037156 α in ANC's #11, #10, #9, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -149.7487588 -0.149749E+03 0.405E-01 0.08 0.0 T 2 -149.6909179 0.578410E-01 0.984E-01 0.43 1.0 T 3 -149.7431333 -0.522154E-01 0.364E-01 0.07 1.0 T 4 -149.7564938 -0.133606E-01 0.222E-01 0.05 1.0 T 5 -149.7577421 -0.124824E-02 0.156E-01 0.02 1.0 T 6 -149.7593012 -0.155916E-02 0.971E-02 0.03 1.0 T 7 -149.7575974 0.170385E-02 0.131E-01 0.05 1.0 T 8 -149.7598112 -0.221383E-02 0.341E-02 0.03 1.0 T 9 -149.7599447 -0.133513E-03 0.110E-02 0.02 1.0 T 10 -149.7599531 -0.831861E-05 0.689E-03 0.02 1.6 T 11 -149.7599588 -0.574404E-05 0.193E-03 0.02 5.6 T 12 -149.7599587 0.137291E-06 0.184E-03 0.02 5.9 T 13 -149.7599589 -0.272744E-06 0.786E-04 0.02 13.7 T 14 -149.7599589 0.653671E-09 0.521E-04 0.02 20.7 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.034 sec * total energy : -147.9713379 Eh change -0.1863578E-02 Eh gradient norm : 0.0194472 Eh/α predicted -0.1974420E-02 ( 5.95%) displ. norm : 0.6756386 α lambda -0.2326032E-02 maximum displ.: 0.2939938 α in ANC's #11, #10, #9, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -149.7592149 -0.149759E+03 0.318E-01 0.03 0.0 T 2 -149.7188216 0.403934E-01 0.879E-01 0.46 1.0 T 3 -149.7498856 -0.310640E-01 0.392E-01 0.15 1.0 T 4 -149.7650616 -0.151760E-01 0.158E-01 0.04 1.0 T 5 -149.7610970 0.396454E-02 0.216E-01 0.07 1.0 T 6 -149.7618869 -0.789882E-03 0.180E-01 0.02 1.0 T 7 -149.7657502 -0.386331E-02 0.701E-02 0.01 1.0 T 8 -149.7659725 -0.222259E-03 0.572E-02 0.01 1.0 T 9 -149.7663987 -0.426266E-03 0.469E-03 0.02 2.3 T 10 -149.7664000 -0.128218E-05 0.226E-03 0.02 4.8 T 11 -149.7663996 0.394940E-06 0.284E-03 0.02 3.8 T 12 -149.7664003 -0.684217E-06 0.729E-04 0.02 14.8 T 13 -149.7664003 -0.323428E-07 0.439E-04 0.02 24.6 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.034 sec * total energy : -147.9727880 Eh change -0.1450117E-02 Eh gradient norm : 0.0193054 Eh/α predicted -0.1693919E-02 ( 16.81%) displ. norm : 0.5604552 α lambda -0.1294489E-02 maximum displ.: 0.2354019 α in ANC's #9, #6, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -149.7567133 -0.149757E+03 0.345E-01 0.09 0.0 T 2 -149.6970326 0.596807E-01 0.880E-01 0.49 1.0 T 3 -149.7635043 -0.664717E-01 0.167E-01 0.01 1.0 T 4 -149.7643123 -0.807983E-03 0.802E-02 0.03 1.0 T 5 -149.7637769 0.535367E-03 0.837E-02 0.01 1.0 T 6 -149.7572410 0.653591E-02 0.228E-01 0.09 1.0 T 7 -149.7628632 -0.562222E-02 0.107E-01 0.05 1.0 T 8 -149.7642853 -0.142211E-02 0.317E-02 0.03 1.0 T 9 -149.7644141 -0.128759E-03 0.654E-03 0.02 1.6 T 10 -149.7644189 -0.478686E-05 0.176E-03 0.02 6.1 T 11 -149.7644184 0.439747E-06 0.225E-03 0.02 4.8 T 12 -149.7644190 -0.555887E-06 0.630E-04 0.02 17.1 T 13 -149.7644190 -0.127763E-07 0.325E-04 0.02 33.2 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.034 sec * total energy : -147.9736920 Eh change -0.9040160E-03 Eh gradient norm : 0.0128278 Eh/α predicted -0.8505540E-03 ( -5.91%) displ. norm : 0.4821504 α lambda -0.1180563E-02 maximum displ.: 0.1915874 α in ANC's #3, #12, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -149.7647080 -0.149765E+03 0.238E-01 0.08 0.0 T 2 -149.7047300 0.599780E-01 0.733E-01 0.38 1.0 T 3 -149.7681829 -0.634529E-01 0.167E-01 0.04 1.0 T 4 -149.7689244 -0.741540E-03 0.578E-02 0.02 1.0 T 5 -149.7665051 0.241930E-02 0.144E-01 0.06 1.0 T 6 -149.7689976 -0.249243E-02 0.412E-02 0.03 1.0 T 7 -149.7689630 0.345184E-04 0.235E-02 0.03 1.0 T 8 -149.7689613 0.178861E-05 0.221E-02 0.02 1.0 T 9 -149.7690197 -0.584826E-04 0.742E-03 0.03 1.5 T 10 -149.7690252 -0.545893E-05 0.344E-03 0.03 3.1 T 11 -149.7690267 -0.148849E-05 0.143E-03 0.03 7.6 T 12 -149.7690268 -0.167147E-06 0.424E-04 0.03 25.4 T 13 -149.7690268 0.707189E-08 0.311E-04 0.03 34.7 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.034 sec * total energy : -147.9745997 Eh change -0.9076240E-03 Eh gradient norm : 0.0118483 Eh/α predicted -0.7275048E-03 ( -19.85%) displ. norm : 0.5816983 α lambda -0.1393436E-02 maximum displ.: 0.2517467 α in ANC's #3, #12, #17, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -149.7653615 -0.149765E+03 0.217E-01 0.06 0.0 T 2 -149.7128032 0.525583E-01 0.694E-01 0.19 1.0 T 3 -149.7537591 -0.409558E-01 0.346E-01 0.16 1.0 T 4 -149.7659758 -0.122168E-01 0.102E-01 0.05 1.0 T 5 -149.7666290 -0.653197E-03 0.113E-01 0.04 1.0 T 6 -149.7664813 0.147690E-03 0.571E-02 0.05 1.0 T 7 -149.7668090 -0.327644E-03 0.186E-02 0.03 1.0 T 8 -149.7668258 -0.167952E-04 0.958E-03 0.03 1.1 T 9 -149.7668352 -0.945085E-05 0.306E-03 0.03 3.5 T 10 -149.7668357 -0.488409E-06 0.185E-03 0.03 5.8 T 11 -149.7668359 -0.212803E-06 0.900E-04 0.03 12.0 T 12 -149.7668360 -0.467298E-07 0.369E-04 0.03 29.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.034 sec * total energy : -147.9757266 Eh change -0.1126905E-02 Eh gradient norm : 0.0161316 Eh/α predicted -0.9324808E-03 ( -17.25%) displ. norm : 0.6398645 α lambda -0.1596894E-02 maximum displ.: 0.2814796 α in ANC's #3, #12, #17, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -149.7647979 -0.149765E+03 0.224E-01 0.07 0.0 T 2 -149.7038690 0.609288E-01 0.730E-01 0.25 1.0 T 3 -149.7590112 -0.551422E-01 0.276E-01 0.13 1.0 T 4 -149.7670448 -0.803360E-02 0.669E-02 0.05 1.0 T 5 -149.7669299 0.114943E-03 0.915E-02 0.05 1.0 T 6 -149.7666547 0.275193E-03 0.625E-02 0.06 1.0 T 7 -149.7671642 -0.509562E-03 0.109E-02 0.04 1.0 T 8 -149.7671671 -0.288019E-05 0.720E-03 0.04 1.5 T 9 -149.7671708 -0.369798E-05 0.231E-03 0.04 4.7 T 10 -149.7671710 -0.163289E-06 0.143E-03 0.04 7.5 T 11 -149.7671710 -0.106998E-07 0.111E-03 0.04 9.7 T 12 -149.7671711 -0.101924E-06 0.303E-04 0.04 35.5 T 13 -149.7671711 -0.207265E-08 0.226E-04 0.04 47.8 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.034 sec * total energy : -147.9770300 Eh change -0.1303459E-02 Eh gradient norm : 0.0199175 Eh/α predicted -0.1125355E-02 ( -13.66%) displ. norm : 0.6221120 α lambda -0.1643210E-02 maximum displ.: 0.2705594 α in ANC's #3, #17, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -149.7625794 -0.149763E+03 0.241E-01 0.09 0.0 T 2 -149.6974175 0.651619E-01 0.768E-01 0.27 1.0 T 3 -149.7577371 -0.603196E-01 0.265E-01 0.14 1.0 T 4 -149.7653226 -0.758550E-02 0.549E-02 0.05 1.0 T 5 -149.7652429 0.797023E-04 0.785E-02 0.05 1.0 T 6 -149.7650186 0.224277E-03 0.527E-02 0.06 1.0 T 7 -149.7653649 -0.346364E-03 0.977E-03 0.05 1.1 T 8 -149.7653660 -0.105639E-05 0.566E-03 0.05 1.9 T 9 -149.7653673 -0.130995E-05 0.206E-03 0.05 5.2 T 10 -149.7653674 -0.761843E-07 0.138E-03 0.05 7.8 T 11 -149.7653674 -0.260832E-08 0.840E-04 0.05 12.8 T 12 -149.7653674 -0.401260E-07 0.418E-04 0.05 25.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.034 sec * total energy : -147.9783524 Eh change -0.1322330E-02 Eh gradient norm : 0.0186766 Eh/α predicted -0.1139589E-02 ( -13.82%) displ. norm : 0.5859762 α lambda -0.1441637E-02 maximum displ.: 0.2513181 α in ANC's #3, #17, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -149.7640052 -0.149764E+03 0.232E-01 0.10 0.0 T 2 -149.6958527 0.681525E-01 0.773E-01 0.27 1.0 T 3 -149.7612964 -0.654437E-01 0.227E-01 0.13 1.0 T 4 -149.7669335 -0.563709E-02 0.480E-02 0.06 1.0 T 5 -149.7668749 0.585496E-04 0.603E-02 0.06 1.0 T 6 -149.7668115 0.634134E-04 0.360E-02 0.07 1.0 T 7 -149.7669502 -0.138716E-03 0.781E-03 0.06 1.4 T 8 -149.7669516 -0.133794E-05 0.410E-03 0.06 2.6 T 9 -149.7669517 -0.818416E-07 0.176E-03 0.06 6.1 T 10 -149.7669517 -0.393406E-07 0.101E-03 0.06 10.7 T 11 -149.7669517 -0.149528E-07 0.554E-04 0.06 19.5 T 12 -149.7669517 0.170883E-08 0.358E-04 0.06 30.1 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.034 sec * total energy : -147.9794486 Eh change -0.1096212E-02 Eh gradient norm : 0.0134970 Eh/α predicted -0.9683279E-03 ( -11.67%) displ. norm : 0.5971015 α lambda -0.1016141E-02 maximum displ.: 0.2710497 α in ANC's #3, #6, #17, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -149.7637955 -0.149764E+03 0.224E-01 0.12 0.0 T 2 -149.6968802 0.669152E-01 0.757E-01 0.22 1.0 T 3 -149.7600687 -0.631884E-01 0.244E-01 0.17 1.0 T 4 -149.7656953 -0.562658E-02 0.794E-02 0.09 1.0 T 5 -149.7661511 -0.455886E-03 0.701E-02 0.07 1.0 T 6 -149.7661998 -0.486623E-04 0.254E-02 0.07 1.0 T 7 -149.7662060 -0.620834E-05 0.120E-02 0.07 1.0 T 8 -149.7662216 -0.155756E-04 0.390E-03 0.07 2.8 T 9 -149.7662202 0.143110E-05 0.398E-03 0.07 2.7 T 10 -149.7662220 -0.181330E-05 0.104E-03 0.07 10.4 T 11 -149.7662220 -0.372057E-08 0.572E-04 0.07 18.9 T 12 -149.7662220 0.187953E-09 0.422E-04 0.07 25.5 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.034 sec * total energy : -147.9801942 Eh change -0.7456140E-03 Eh gradient norm : 0.0121145 Eh/α predicted -0.6892170E-03 ( -7.56%) displ. norm : 0.4959384 α lambda -0.8561986E-03 maximum displ.: 0.2135580 α in ANC's #3, #17, #11, ... * RMSD in coord.: 0.9769139 α energy gain -0.5174187E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0005237842674243E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010075 0.010253 0.010358 0.010546 0.010735 0.010862 0.011095 0.011187 0.011640 0.011708 0.012012 Highest eigenvalues 2.095194 2.129198 2.150274 2.164429 2.172554 2.180053 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -149.7716284 -0.149772E+03 0.127E-01 0.10 0.0 T 2 -149.7234251 0.482033E-01 0.608E-01 0.12 1.0 T 3 -149.7714681 -0.480430E-01 0.110E-01 0.11 1.0 T 4 -149.7725179 -0.104974E-02 0.762E-02 0.08 1.0 T 5 -149.7726202 -0.102347E-03 0.348E-02 0.08 1.0 T 6 -149.7725828 0.374011E-04 0.271E-02 0.08 1.0 T 7 -149.7726308 -0.479498E-04 0.104E-02 0.08 1.0 T 8 -149.7726383 -0.750354E-05 0.276E-03 0.08 3.9 T 9 -149.7726386 -0.345545E-06 0.119E-03 0.08 9.0 T 10 -149.7726386 -0.325242E-07 0.875E-04 0.08 12.3 T 11 -149.7726387 -0.358427E-07 0.490E-04 0.08 22.0 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.034 sec * total energy : -147.9806822 Eh change -0.4880494E-03 Eh gradient norm : 0.0149927 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1136739 α lambda -0.4549585E-03 maximum displ.: 0.0526363 α in ANC's #4, #6, #16, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -149.7723686 -0.149772E+03 0.673E-02 0.07 0.0 T 2 -149.7649329 0.743577E-02 0.248E-01 0.21 1.0 T 3 -149.7726578 -0.772495E-02 0.506E-02 0.09 1.0 T 4 -149.7729167 -0.258857E-03 0.263E-02 0.08 1.0 T 5 -149.7729228 -0.610970E-05 0.153E-02 0.08 1.0 T 6 -149.7729265 -0.370668E-05 0.124E-02 0.08 1.0 T 7 -149.7729443 -0.177784E-04 0.290E-03 0.08 3.7 T 8 -149.7729447 -0.434079E-06 0.196E-03 0.08 5.5 T 9 -149.7729449 -0.167012E-06 0.507E-04 0.08 21.3 T 10 -149.7729449 -0.488166E-08 0.263E-04 0.08 41.0 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.034 sec * total energy : -147.9810298 Eh change -0.3475874E-03 Eh gradient norm : 0.0066395 Eh/α predicted -0.2304254E-03 ( -33.71%) displ. norm : 0.2394313 α lambda -0.4597399E-03 maximum displ.: 0.1286721 α in ANC's #6, #4, #16, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -149.7717904 -0.149772E+03 0.973E-02 0.07 0.0 T 2 -149.7624364 0.935404E-02 0.290E-01 0.26 1.0 T 3 -149.7723306 -0.989422E-02 0.673E-02 0.10 1.0 T 4 -149.7727827 -0.452074E-03 0.360E-02 0.08 1.0 T 5 -149.7727169 0.657918E-04 0.298E-02 0.08 1.0 T 6 -149.7727364 -0.195184E-04 0.225E-02 0.08 1.0 T 7 -149.7727960 -0.596254E-04 0.418E-03 0.08 2.6 T 8 -149.7727963 -0.300401E-06 0.252E-03 0.08 4.3 T 9 -149.7727964 -0.142703E-06 0.836E-04 0.08 12.9 T 10 -149.7727965 -0.128180E-07 0.424E-04 0.08 25.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.034 sec * total energy : -147.9813315 Eh change -0.3017018E-03 Eh gradient norm : 0.0049769 Eh/α predicted -0.2430577E-03 ( -19.44%) displ. norm : 0.2173173 α lambda -0.2102508E-03 maximum displ.: 0.1235319 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -149.7721603 -0.149772E+03 0.418E-02 0.08 0.0 T 2 -149.7704092 0.175107E-02 0.120E-01 0.12 1.0 T 3 -149.7720443 -0.163516E-02 0.398E-02 0.08 1.0 T 4 -149.7721477 -0.103351E-03 0.287E-02 0.09 1.0 T 5 -149.7722078 -0.600649E-04 0.209E-02 0.09 1.0 T 6 -149.7722202 -0.123914E-04 0.279E-03 0.08 3.9 T 7 -149.7722203 -0.133030E-06 0.185E-03 0.08 5.8 T 8 -149.7722203 -0.374774E-07 0.595E-04 0.08 18.1 T 9 -149.7722203 -0.198375E-07 0.315E-04 0.08 34.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.034 sec * total energy : -147.9815064 Eh change -0.1749073E-03 Eh gradient norm : 0.0072444 Eh/α predicted -0.1100908E-03 ( -37.06%) displ. norm : 0.3441633 α lambda -0.3172203E-03 maximum displ.: 0.1920939 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -149.7714019 -0.149771E+03 0.560E-02 0.09 0.0 T 2 -149.7713435 0.584365E-04 0.538E-02 0.09 1.0 T 3 -149.7708673 0.476225E-03 0.690E-02 0.07 1.0 T 4 -149.7707019 0.165356E-03 0.765E-02 0.11 1.0 T 5 -149.7713943 -0.692357E-03 0.303E-02 0.09 1.0 T 6 -149.7714065 -0.122528E-04 0.574E-03 0.09 1.9 T 7 -149.7714085 -0.197420E-05 0.282E-03 0.09 3.8 T 8 -149.7714091 -0.552979E-06 0.101E-03 0.09 10.7 T 9 -149.7714091 -0.251218E-07 0.813E-04 0.09 13.3 T 10 -149.7714091 -0.555013E-07 0.447E-04 0.09 24.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.034 sec * total energy : -147.9817812 Eh change -0.2747347E-03 Eh gradient norm : 0.0073515 Eh/α predicted -0.1773977E-03 ( -35.43%) displ. norm : 0.4832342 α lambda -0.4197324E-03 maximum displ.: 0.2700846 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -149.7702149 -0.149770E+03 0.793E-02 0.10 0.0 T 2 -149.7648621 0.535279E-02 0.207E-01 0.06 1.0 T 3 -149.7694138 -0.455174E-02 0.956E-02 0.11 1.0 T 4 -149.7703052 -0.891378E-03 0.452E-02 0.09 1.0 T 5 -149.7702593 0.459207E-04 0.425E-02 0.10 1.0 T 6 -149.7703195 -0.601927E-04 0.563E-03 0.09 1.9 T 7 -149.7703197 -0.275952E-06 0.311E-03 0.09 3.5 T 8 -149.7703199 -0.200984E-06 0.139E-03 0.09 7.8 T 9 -149.7703201 -0.143496E-06 0.590E-04 0.09 18.3 T 10 -149.7703201 -0.200004E-08 0.385E-04 0.09 28.0 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.034 sec * total energy : -147.9821346 Eh change -0.3534608E-03 Eh gradient norm : 0.0059544 Eh/α predicted -0.2588774E-03 ( -26.76%) displ. norm : 0.5421609 α lambda -0.4051088E-03 maximum displ.: 0.3056843 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -149.7695588 -0.149770E+03 0.913E-02 0.10 0.0 T 2 -149.7586195 0.109393E-01 0.291E-01 0.07 1.0 T 3 -149.7688253 -0.102059E-01 0.101E-01 0.12 1.0 T 4 -149.7697335 -0.908133E-03 0.480E-02 0.10 1.0 T 5 -149.7697185 0.149496E-04 0.394E-02 0.10 1.0 T 6 -149.7697613 -0.427879E-04 0.552E-03 0.09 2.0 T 7 -149.7697614 -0.552029E-07 0.364E-03 0.09 3.0 T 8 -149.7697617 -0.360207E-06 0.162E-03 0.09 6.7 T 9 -149.7697619 -0.149412E-06 0.680E-04 0.09 15.9 T 10 -149.7697619 -0.303021E-08 0.421E-04 0.09 25.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.034 sec * total energy : -147.9824685 Eh change -0.3339194E-03 Eh gradient norm : 0.0053340 Eh/α predicted -0.2620958E-03 ( -21.51%) displ. norm : 0.5190469 α lambda -0.3350608E-03 maximum displ.: 0.2958990 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -149.7702775 -0.149770E+03 0.868E-02 0.11 0.0 T 2 -149.7589895 0.112880E-01 0.289E-01 0.07 1.0 T 3 -149.7697616 -0.107721E-01 0.933E-02 0.12 1.0 T 4 -149.7704054 -0.643792E-03 0.479E-02 0.11 1.0 T 5 -149.7704868 -0.813909E-04 0.234E-02 0.10 1.0 T 6 -149.7704951 -0.825206E-05 0.526E-03 0.10 2.0 T 7 -149.7704952 -0.963736E-07 0.337E-03 0.10 3.2 T 8 -149.7704960 -0.816305E-06 0.162E-03 0.10 6.7 T 9 -149.7704961 -0.845065E-07 0.701E-04 0.10 15.4 T 10 -149.7704961 -0.127540E-07 0.335E-04 0.10 32.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.034 sec * total energy : -147.9827428 Eh change -0.2742826E-03 Eh gradient norm : 0.0048956 Eh/α predicted -0.2126644E-03 ( -22.47%) displ. norm : 0.5041035 α lambda -0.2878150E-03 maximum displ.: 0.2882052 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -149.7720132 -0.149772E+03 0.813E-02 0.11 0.0 T 2 -149.7677876 0.422558E-02 0.184E-01 0.08 1.0 T 3 -149.7708092 -0.302157E-02 0.112E-01 0.14 1.0 T 4 -149.7720543 -0.124510E-02 0.465E-02 0.11 1.0 T 5 -149.7720980 -0.437115E-04 0.305E-02 0.10 1.0 T 6 -149.7721138 -0.157885E-04 0.823E-03 0.10 1.3 T 7 -149.7721157 -0.196968E-05 0.350E-03 0.10 3.1 T 8 -149.7721169 -0.113993E-05 0.126E-03 0.10 8.5 T 9 -149.7721169 -0.350863E-07 0.669E-04 0.10 16.1 T 10 -149.7721169 -0.416270E-08 0.385E-04 0.10 28.0 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.034 sec * total energy : -147.9829784 Eh change -0.2355872E-03 Eh gradient norm : 0.0045031 Eh/α predicted -0.1804774E-03 ( -23.39%) displ. norm : 0.4985260 α lambda -0.2429783E-03 maximum displ.: 0.2928588 α in ANC's #4, #6, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -149.7733449 -0.149773E+03 0.785E-02 0.11 0.0 T 2 -149.7726695 0.675342E-03 0.100E-01 0.09 1.0 T 3 -149.7720723 0.597216E-03 0.105E-01 0.14 1.0 T 4 -149.7732722 -0.119989E-02 0.543E-02 0.10 1.0 T 5 -149.7733513 -0.790647E-04 0.308E-02 0.11 1.0 T 6 -149.7733767 -0.254424E-04 0.817E-03 0.11 1.3 T 7 -149.7733797 -0.297323E-05 0.332E-03 0.11 3.2 T 8 -149.7733809 -0.119311E-05 0.114E-03 0.11 9.5 T 9 -149.7733809 -0.889884E-08 0.544E-04 0.11 19.8 T 10 -149.7733809 -0.254857E-08 0.341E-04 0.11 31.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.034 sec * total energy : -147.9831709 Eh change -0.1924833E-03 Eh gradient norm : 0.0043305 Eh/α predicted -0.1516948E-03 ( -21.19%) displ. norm : 0.4274017 α lambda -0.1739625E-03 maximum displ.: 0.2599679 α in ANC's #4, #6, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -149.7743532 -0.149774E+03 0.709E-02 0.11 0.0 T 2 -149.7742177 0.135423E-03 0.926E-02 0.12 1.0 T 3 -149.7740998 0.117945E-03 0.587E-02 0.10 1.0 T 4 -149.7734865 0.613283E-03 0.853E-02 0.14 1.0 T 5 -149.7743630 -0.876469E-03 0.238E-02 0.11 1.0 T 6 -149.7743673 -0.432653E-05 0.864E-03 0.12 1.2 T 7 -149.7743736 -0.628275E-05 0.233E-03 0.11 4.6 T 8 -149.7743741 -0.540091E-06 0.109E-03 0.11 9.9 T 9 -149.7743742 -0.394457E-07 0.621E-04 0.11 17.4 T 10 -149.7743742 0.193498E-08 0.351E-04 0.11 30.7 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.034 sec * total energy : -147.9833067 Eh change -0.1358341E-03 Eh gradient norm : 0.0038238 Eh/α predicted -0.1028717E-03 ( -24.27%) displ. norm : 0.3393510 α lambda -0.1232762E-03 maximum displ.: 0.2161684 α in ANC's #4, #6, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -149.7749871 -0.149775E+03 0.600E-02 0.11 0.0 T 2 -149.7743742 0.612906E-03 0.105E-01 0.14 1.0 T 3 -149.7745758 -0.201657E-03 0.625E-02 0.10 1.0 T 4 -149.7746903 -0.114439E-03 0.564E-02 0.13 1.0 T 5 -149.7750137 -0.323416E-03 0.193E-02 0.12 1.0 T 6 -149.7750238 -0.101078E-04 0.553E-03 0.12 2.0 T 7 -149.7750258 -0.202690E-05 0.190E-03 0.12 5.7 T 8 -149.7750262 -0.337576E-06 0.101E-03 0.12 10.7 T 9 -149.7750262 -0.258376E-07 0.377E-04 0.12 28.6 T 10 -149.7750262 0.257120E-08 0.281E-04 0.12 38.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.034 sec * total energy : -147.9834035 Eh change -0.9679194E-04 Eh gradient norm : 0.0031289 Eh/α predicted -0.6874181E-04 ( -28.98%) displ. norm : 0.2698472 α lambda -0.9364139E-04 maximum displ.: 0.1798435 α in ANC's #4, #6, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -149.7751122 -0.149775E+03 0.537E-02 0.12 0.0 T 2 -149.7742282 0.883927E-03 0.111E-01 0.15 1.0 T 3 -149.7748513 -0.623012E-03 0.521E-02 0.11 1.0 T 4 -149.7750106 -0.159330E-03 0.407E-02 0.13 1.0 T 5 -149.7751562 -0.145581E-03 0.161E-02 0.12 1.0 T 6 -149.7751630 -0.687450E-05 0.428E-03 0.12 2.5 T 7 -149.7751644 -0.136083E-05 0.166E-03 0.12 6.5 T 8 -149.7751644 -0.456248E-07 0.628E-04 0.12 17.2 T 9 -149.7751645 -0.801535E-08 0.314E-04 0.12 34.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.034 sec * total energy : -147.9834788 Eh change -0.7523665E-04 Eh gradient norm : 0.0025363 Eh/α predicted -0.5023142E-04 ( -33.24%) displ. norm : 0.2343353 α lambda -0.8059942E-04 maximum displ.: 0.1605511 α in ANC's #4, #6, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -149.7749585 -0.149775E+03 0.494E-02 0.12 0.0 T 2 -149.7743007 0.657782E-03 0.968E-02 0.14 1.0 T 3 -149.7746696 -0.368870E-03 0.522E-02 0.11 1.0 T 4 -149.7748777 -0.208167E-03 0.350E-02 0.13 1.0 T 5 -149.7749885 -0.110776E-03 0.105E-02 0.12 1.0 T 6 -149.7749954 -0.682660E-05 0.424E-03 0.12 2.5 T 7 -149.7749958 -0.494112E-06 0.126E-03 0.12 8.6 T 8 -149.7749958 0.656755E-08 0.690E-04 0.12 15.6 T 9 -149.7749959 -0.302800E-07 0.347E-04 0.12 31.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.034 sec * total energy : -147.9835436 Eh change -0.6489605E-04 Eh gradient norm : 0.0024729 Eh/α predicted -0.4251582E-04 ( -34.49%) displ. norm : 0.2139264 α lambda -0.6987638E-04 maximum displ.: 0.1470696 α in ANC's #4, #6, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -149.7744386 -0.149774E+03 0.473E-02 0.12 0.0 T 2 -149.7739842 0.454410E-03 0.878E-02 0.14 1.0 T 3 -149.7741307 -0.146531E-03 0.523E-02 0.11 1.0 T 4 -149.7743679 -0.237184E-03 0.322E-02 0.13 1.0 T 5 -149.7744554 -0.874739E-04 0.101E-02 0.12 1.1 T 6 -149.7744638 -0.846095E-05 0.380E-03 0.12 2.8 T 7 -149.7744642 -0.363919E-06 0.151E-03 0.12 7.1 T 8 -149.7744642 -0.699890E-08 0.623E-04 0.12 17.3 T 9 -149.7744642 -0.176724E-07 0.345E-04 0.12 31.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.034 sec * total energy : -147.9835988 Eh change -0.5510859E-04 Eh gradient norm : 0.0023486 Eh/α predicted -0.3653744E-04 ( -33.70%) displ. norm : 0.1862069 α lambda -0.5453055E-04 maximum displ.: 0.1267882 α in ANC's #4, #6, #18, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -149.7742502 -0.149774E+03 0.414E-02 0.12 0.0 T 2 -149.7741556 0.945932E-04 0.616E-02 0.13 1.0 T 3 -149.7740938 0.618426E-04 0.384E-02 0.11 1.0 T 4 -149.7741105 -0.167532E-04 0.356E-02 0.13 1.0 T 5 -149.7742546 -0.144013E-03 0.916E-03 0.12 1.2 T 6 -149.7742582 -0.363126E-05 0.227E-03 0.12 4.8 T 7 -149.7742582 0.499935E-08 0.105E-03 0.12 10.2 T 8 -149.7742582 -0.426172E-07 0.505E-04 0.12 21.3 T 9 -149.7742582 0.221735E-08 0.494E-04 0.12 21.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.034 sec * total energy : -147.9836406 Eh change -0.4183229E-04 Eh gradient norm : 0.0018969 Eh/α predicted -0.2821090E-04 ( -32.56%) displ. norm : 0.2252936 α lambda -0.3753641E-04 maximum displ.: 0.1550032 α in ANC's #4, #6, #12, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -149.7736870 -0.149774E+03 0.474E-02 0.11 0.0 T 2 -149.7736784 0.863246E-05 0.616E-02 0.12 1.0 T 3 -149.7736908 -0.124131E-04 0.211E-02 0.11 1.0 T 4 -149.7735434 0.147349E-03 0.348E-02 0.12 1.0 T 5 -149.7736781 -0.134708E-03 0.129E-02 0.11 1.0 T 6 -149.7736935 -0.153153E-04 0.335E-03 0.12 3.2 T 7 -149.7736936 -0.182860E-06 0.160E-03 0.12 6.7 T 8 -149.7736937 -0.544874E-07 0.634E-04 0.12 17.0 T 9 -149.7736937 0.575437E-08 0.567E-04 0.12 19.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.034 sec * total energy : -147.9836756 Eh change -0.3496916E-04 Eh gradient norm : 0.0018842 Eh/α predicted -0.1919326E-04 ( -45.11%) displ. norm : 0.1005900 α lambda -0.1801363E-04 maximum displ.: 0.0697218 α in ANC's #4, #9, #12, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -149.7749120 -0.149775E+03 0.202E-02 0.12 0.0 T 2 -149.7748553 0.567284E-04 0.279E-02 0.11 1.0 T 3 -149.7748134 0.418451E-04 0.289E-02 0.12 1.0 T 4 -149.7749089 -0.954985E-04 0.128E-02 0.11 1.0 T 5 -149.7749148 -0.589948E-05 0.377E-03 0.11 2.9 T 6 -149.7749149 -0.100829E-06 0.113E-03 0.11 9.6 T 7 -149.7749150 -0.193375E-07 0.768E-04 0.11 14.0 T 8 -149.7749150 -0.120110E-07 0.403E-04 0.11 26.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.034 sec * total energy : -147.9836926 Eh change -0.1702085E-04 Eh gradient norm : 0.0024112 Eh/α predicted -0.9049763E-05 ( -46.83%) displ. norm : 0.0972628 α lambda -0.2682058E-04 maximum displ.: 0.0669903 α in ANC's #4, #9, #12, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -149.7748486 -0.149775E+03 0.168E-02 0.12 0.0 T 2 -149.7747518 0.967460E-04 0.290E-02 0.11 1.0 T 3 -149.7748028 -0.509547E-04 0.212E-02 0.12 1.0 T 4 -149.7748512 -0.484088E-04 0.114E-02 0.11 1.0 T 5 -149.7748517 -0.539182E-06 0.373E-03 0.11 2.9 T 6 -149.7748522 -0.444994E-06 0.946E-04 0.11 11.4 T 7 -149.7748522 -0.828891E-08 0.572E-04 0.11 18.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.034 sec * total energy : -147.9837137 Eh change -0.2111186E-04 Eh gradient norm : 0.0016800 Eh/α predicted -0.1353778E-04 ( -35.88%) displ. norm : 0.1890174 α lambda -0.3124485E-04 maximum displ.: 0.1205973 α in ANC's #4, #9, #10, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -149.7749466 -0.149775E+03 0.321E-02 0.12 0.0 T 2 -149.7747916 0.155058E-03 0.420E-02 0.11 1.0 T 3 -149.7747077 0.838946E-04 0.461E-02 0.13 1.0 T 4 -149.7749126 -0.204880E-03 0.243E-02 0.11 1.0 T 5 -149.7749522 -0.396155E-04 0.850E-03 0.11 1.3 T 6 -149.7749525 -0.340730E-06 0.346E-03 0.11 3.1 T 7 -149.7749534 -0.864219E-06 0.100E-03 0.11 10.7 T 8 -149.7749534 -0.250406E-07 0.466E-04 0.11 23.2 T 9 -149.7749534 -0.249597E-08 0.305E-04 0.11 35.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.034 sec * total energy : -147.9837441 Eh change -0.3041186E-04 Eh gradient norm : 0.0019767 Eh/α predicted -0.1587486E-04 ( -47.80%) displ. norm : 0.1326895 α lambda -0.1923857E-04 maximum displ.: 0.0927196 α in ANC's #4, #9, #12, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -149.7745156 -0.149775E+03 0.212E-02 0.11 0.0 T 2 -149.7745115 0.409018E-05 0.193E-02 0.12 1.0 T 3 -149.7744982 0.133170E-04 0.187E-02 0.11 1.0 T 4 -149.7744000 0.981686E-04 0.314E-02 0.12 1.0 T 5 -149.7745146 -0.114634E-03 0.791E-03 0.11 1.4 T 6 -149.7745169 -0.226343E-05 0.169E-03 0.12 6.4 T 7 -149.7745170 -0.894183E-07 0.610E-04 0.11 17.7 T 8 -149.7745170 -0.552080E-08 0.374E-04 0.12 28.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.034 sec * total energy : -147.9837664 Eh change -0.2231990E-04 Eh gradient norm : 0.0014923 Eh/α predicted -0.9697005E-05 ( -56.55%) displ. norm : 0.1352998 α lambda -0.2109750E-04 maximum displ.: 0.0964163 α in ANC's #4, #9, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -149.7751019 -0.149775E+03 0.232E-02 0.12 0.0 T 2 -149.7750991 0.276710E-05 0.192E-02 0.12 1.0 T 3 -149.7750959 0.320383E-05 0.188E-02 0.11 1.0 T 4 -149.7750849 0.110484E-04 0.174E-02 0.12 1.0 T 5 -149.7750579 0.269624E-04 0.196E-02 0.11 1.0 T 6 -149.7751032 -0.452674E-04 0.344E-03 0.12 3.1 T 7 -149.7751040 -0.885434E-06 0.972E-04 0.12 11.1 T 8 -149.7751041 -0.840316E-08 0.405E-04 0.12 26.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.034 sec * total energy : -147.9837886 Eh change -0.2219574E-04 Eh gradient norm : 0.0013346 Eh/α predicted -0.1063908E-04 ( -52.07%) displ. norm : 0.1301002 α lambda -0.1510881E-04 maximum displ.: 0.1008921 α in ANC's #4, #9, #7, ... * RMSD in coord.: 0.5654199 α energy gain -0.3594443E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0022285807242267E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010094 0.010277 0.010392 0.010608 0.010794 0.011048 0.011135 0.011320 0.011687 0.011786 0.012039 Highest eigenvalues 2.095112 2.127271 2.136164 2.166201 2.174113 2.176398 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -149.7742080 -0.149774E+03 0.215E-02 0.12 0.0 T 2 -149.7742013 0.663654E-05 0.183E-02 0.12 1.0 T 3 -149.7741681 0.332312E-04 0.275E-02 0.12 1.0 T 4 -149.7741606 0.745716E-05 0.219E-02 0.11 1.0 T 5 -149.7741863 -0.256869E-04 0.141E-02 0.12 1.0 T 6 -149.7742094 -0.230418E-04 0.180E-03 0.12 6.0 T 7 -149.7742094 -0.628192E-07 0.710E-04 0.12 15.2 T 8 -149.7742094 -0.384708E-08 0.329E-04 0.12 32.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.034 sec * total energy : -147.9838048 Eh change -0.1620104E-04 Eh gradient norm : 0.0014366 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0327662 α lambda -0.8978153E-05 maximum displ.: 0.0209996 α in ANC's #4, #12, #6, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -149.7745434 -0.149775E+03 0.909E-03 0.12 0.0 T 2 -149.7744680 0.753742E-04 0.250E-02 0.11 1.0 T 3 -149.7745371 -0.691215E-04 0.959E-03 0.12 1.1 T 4 -149.7745461 -0.897533E-05 0.489E-03 0.12 2.2 T 5 -149.7745459 0.156268E-06 0.401E-03 0.12 2.7 T 6 -149.7745463 -0.380362E-06 0.779E-04 0.12 13.8 T 7 -149.7745463 -0.992185E-08 0.312E-04 0.12 34.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.034 sec * total energy : -147.9838147 Eh change -0.9912006E-05 Eh gradient norm : 0.0007282 Eh/α predicted -0.4607656E-05 ( -53.51%) displ. norm : 0.0765725 α lambda -0.1329629E-04 maximum displ.: 0.0477345 α in ANC's #4, #6, #12, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -149.7747927 -0.149775E+03 0.163E-02 0.12 0.0 T 2 -149.7746062 0.186560E-03 0.395E-02 0.11 1.0 T 3 -149.7747768 -0.170661E-03 0.152E-02 0.12 1.0 T 4 -149.7747948 -0.179575E-04 0.126E-02 0.12 1.0 T 5 -149.7747988 -0.396940E-05 0.734E-03 0.12 1.5 T 6 -149.7747999 -0.118938E-05 0.120E-03 0.12 9.0 T 7 -149.7747999 0.411762E-08 0.717E-04 0.12 15.0 T 8 -149.7748000 -0.224803E-07 0.198E-04 0.12 54.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.034 sec * total energy : -147.9838268 Eh change -0.1207546E-04 Eh gradient norm : 0.0012779 Eh/α predicted -0.6678572E-05 ( -44.69%) displ. norm : 0.0638249 α lambda -0.7336568E-05 maximum displ.: 0.0415647 α in ANC's #4, #6, #13, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -149.7745140 -0.149775E+03 0.115E-02 0.12 0.0 T 2 -149.7744834 0.305514E-04 0.173E-02 0.11 1.0 T 3 -149.7744922 -0.876720E-05 0.143E-02 0.12 1.0 T 4 -149.7745134 -0.212335E-04 0.971E-03 0.12 1.1 T 5 -149.7745152 -0.172683E-05 0.281E-03 0.12 3.8 T 6 -149.7745153 -0.104915E-06 0.572E-04 0.12 18.9 T 7 -149.7745153 -0.107609E-07 0.266E-04 0.12 40.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.034 sec * total energy : -147.9838350 Eh change -0.8219744E-05 Eh gradient norm : 0.0011216 Eh/α predicted -0.3681120E-05 ( -55.22%) displ. norm : 0.0687903 α lambda -0.6831028E-05 maximum displ.: 0.0456934 α in ANC's #4, #6, #3, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -149.7744223 -0.149774E+03 0.121E-02 0.12 0.0 T 2 -149.7744207 0.154755E-05 0.972E-03 0.12 1.1 T 3 -149.7744055 0.152414E-04 0.131E-02 0.12 1.0 T 4 -149.7743893 0.162393E-04 0.175E-02 0.12 1.0 T 5 -149.7744224 -0.331181E-04 0.181E-03 0.12 6.0 T 6 -149.7744225 -0.117248E-06 0.540E-04 0.12 20.0 T 7 -149.7744225 -0.612647E-08 0.254E-04 0.12 42.4 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.034 sec * total energy : -147.9838431 Eh change -0.8086294E-05 Eh gradient norm : 0.0006550 Eh/α predicted -0.3425285E-05 ( -57.64%) displ. norm : 0.0787269 α lambda -0.6874701E-05 maximum displ.: 0.0529981 α in ANC's #4, #6, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -149.7742745 -0.149774E+03 0.139E-02 0.12 0.0 T 2 -149.7742712 0.331552E-05 0.118E-02 0.12 1.0 T 3 -149.7742489 0.223063E-04 0.173E-02 0.12 1.0 T 4 -149.7742326 0.162961E-04 0.191E-02 0.12 1.0 T 5 -149.7742748 -0.422571E-04 0.431E-03 0.12 2.5 T 6 -149.7742750 -0.176033E-06 0.900E-04 0.12 12.0 T 7 -149.7742750 -0.213794E-07 0.303E-04 0.12 35.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.034 sec * total energy : -147.9838503 Eh change -0.7142955E-05 Eh gradient norm : 0.0006578 Eh/α predicted -0.3449222E-05 ( -51.71%) displ. norm : 0.0723491 α lambda -0.5604199E-05 maximum displ.: 0.0497504 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -149.7741656 -0.149774E+03 0.140E-02 0.12 0.0 T 2 -149.7741651 0.523743E-06 0.140E-02 0.12 1.0 T 3 -149.7741650 0.976191E-07 0.878E-03 0.12 1.2 T 4 -149.7741454 0.195502E-04 0.141E-02 0.12 1.0 T 5 -149.7741620 -0.165811E-04 0.547E-03 0.12 2.0 T 6 -149.7741659 -0.389737E-05 0.972E-04 0.12 11.1 T 7 -149.7741659 -0.108799E-07 0.478E-04 0.12 22.6 T 8 -149.7741659 -0.185264E-08 0.181E-04 0.12 59.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.034 sec * total energy : -147.9838566 Eh change -0.6350101E-05 Eh gradient norm : 0.0009015 Eh/α predicted -0.2810268E-05 ( -55.74%) displ. norm : 0.0746143 α lambda -0.5278039E-05 maximum displ.: 0.0509126 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -149.7742152 -0.149774E+03 0.141E-02 0.12 0.0 T 2 -149.7741469 0.682288E-04 0.267E-02 0.11 1.0 T 3 -149.7741949 -0.479910E-04 0.149E-02 0.12 1.0 T 4 -149.7742109 -0.159767E-04 0.121E-02 0.12 1.0 T 5 -149.7742175 -0.657954E-05 0.340E-03 0.12 3.2 T 6 -149.7742179 -0.410091E-06 0.681E-04 0.12 15.8 T 7 -149.7742179 -0.102019E-07 0.271E-04 0.12 39.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.034 sec * total energy : -147.9838637 Eh change -0.7073881E-05 Eh gradient norm : 0.0008160 Eh/α predicted -0.2647984E-05 ( -62.57%) displ. norm : 0.1108040 α lambda -0.8232365E-05 maximum displ.: 0.0742001 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -149.7742514 -0.149774E+03 0.215E-02 0.12 0.0 T 2 -149.7739910 0.260347E-03 0.506E-02 0.11 1.0 T 3 -149.7742169 -0.225879E-03 0.211E-02 0.12 1.0 T 4 -149.7742516 -0.347095E-04 0.164E-02 0.12 1.0 T 5 -149.7742606 -0.899580E-05 0.531E-03 0.12 2.0 T 6 -149.7742612 -0.552932E-06 0.708E-04 0.12 15.2 T 7 -149.7742612 -0.783805E-08 0.435E-04 0.12 24.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.034 sec * total energy : -147.9838740 Eh change -0.1030553E-04 Eh gradient norm : 0.0004230 Eh/α predicted -0.4138925E-05 ( -59.84%) displ. norm : 0.1333365 α lambda -0.7988704E-05 maximum displ.: 0.0899954 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -149.7742227 -0.149774E+03 0.251E-02 0.12 0.0 T 2 -149.7737673 0.455363E-03 0.644E-02 0.10 1.0 T 3 -149.7741930 -0.425657E-03 0.222E-02 0.12 1.0 T 4 -149.7742240 -0.310384E-04 0.223E-02 0.11 1.0 T 5 -149.7742384 -0.143631E-04 0.454E-03 0.12 2.4 T 6 -149.7742389 -0.488081E-06 0.137E-03 0.12 7.9 T 7 -149.7742389 -0.674328E-08 0.459E-04 0.12 23.5 T 8 -149.7742389 -0.387126E-08 0.278E-04 0.12 38.8 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.034 sec * total energy : -147.9838830 Eh change -0.9056276E-05 Eh gradient norm : 0.0005401 Eh/α predicted -0.4027593E-05 ( -55.53%) displ. norm : 0.1026488 α lambda -0.5006033E-05 maximum displ.: 0.0709465 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -149.7742752 -0.149774E+03 0.201E-02 0.12 0.0 T 2 -149.7741777 0.974210E-04 0.383E-02 0.11 1.0 T 3 -149.7742290 -0.512528E-04 0.216E-02 0.12 1.0 T 4 -149.7742603 -0.313051E-04 0.156E-02 0.11 1.0 T 5 -149.7742774 -0.170499E-04 0.875E-03 0.12 1.2 T 6 -149.7742796 -0.227268E-05 0.656E-04 0.12 16.4 T 7 -149.7742796 -0.104934E-07 0.522E-04 0.12 20.6 T 8 -149.7742796 -0.300403E-08 0.199E-04 0.12 54.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.034 sec * total energy : -147.9838885 Eh change -0.5493373E-05 Eh gradient norm : 0.0006206 Eh/α predicted -0.2515844E-05 ( -54.20%) displ. norm : 0.0618353 α lambda -0.2938081E-05 maximum displ.: 0.0445326 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -149.7743379 -0.149774E+03 0.103E-02 0.12 0.0 T 2 -149.7743266 0.113720E-04 0.140E-02 0.11 1.0 T 3 -149.7743251 0.141126E-05 0.118E-02 0.12 1.0 T 4 -149.7743226 0.253037E-05 0.135E-02 0.11 1.0 T 5 -149.7743381 -0.155311E-04 0.246E-03 0.12 4.4 T 6 -149.7743385 -0.399986E-06 0.502E-04 0.12 21.5 T 7 -149.7743385 -0.191650E-08 0.210E-04 0.12 51.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.034 sec * total energy : -147.9838923 Eh change -0.3763365E-05 Eh gradient norm : 0.0004325 Eh/α predicted -0.1473575E-05 ( -60.84%) displ. norm : 0.0495129 α lambda -0.2589458E-05 maximum displ.: 0.0368272 α in ANC's #4, #3, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 54 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0554400 Eh -34.7891 kcal/mol total RMSD : 1.2847649 a0 0.6799 Å total power (kW/mol): -2.6955125 (step) -16.5255 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.808 sec optimizer setup ... 0 min, 0.001 sec ( 0.014%) model hessian ... 0 min, 0.338 sec ( 3.834%) ANC generation ... 0 min, 0.023 sec ( 0.258%) coordinate transformation ... 0 min, 0.004 sec ( 0.040%) single point calculation ... 0 min, 8.377 sec ( 95.104%) optimization log ... 0 min, 0.025 sec ( 0.281%) hessian update ... 0 min, 0.004 sec ( 0.040%) rational function ... 0 min, 0.020 sec ( 0.231%) ================ final structure: ================ 86 xtb: 6.5.1 (b24c23e) N -2.48163699669905 1.97304326258087 5.51039140525694 Mo -3.99729783729878 2.77706515247246 6.30444496900105 N -4.40846609623298 1.60742757530553 7.74663955164265 C -3.62025595991940 1.60648548238624 8.95823305480995 C -2.22401138460258 2.10031696647007 8.57891826870941 N -2.35799827552918 3.26198565965411 7.67538252859215 C -1.15497965144527 3.41664700639927 6.84280922000828 C -1.11395818302634 2.27561547120555 5.81352752363212 C -2.62284267796618 4.48324107218441 8.46748672481341 C -3.65593425208885 5.31760587015255 7.72114423589429 N -4.63938565226790 4.37195678374425 7.23886138089605 H -0.55995064742726 2.59631544462942 4.91951747493985 H -0.59891498094764 1.38730092967703 6.21788546191738 H -1.24657863841088 4.36774934546893 6.31010317200965 H -0.24655148329397 3.42493507642209 7.45797694653079 H -4.10662845608791 6.06850986551657 8.38628809342037 H -3.18394166677543 5.85548401973945 6.87742521165781 H -3.05527099451985 4.18592462497386 9.42492748979608 H -1.69907181192521 5.04104568716342 8.65077695777218 H -3.54216046759721 0.59756753318851 9.37940345772308 H -4.09061844510109 2.25889584134425 9.71198747154124 H -1.73620887459716 1.28791466323968 8.03598632894388 H -1.62473343313985 2.36063893826299 9.45860360529369 C -4.56005216519809 -3.85478096042710 0.23387957332331 C -3.88744797837118 -2.80957223988713 1.08171990537945 O -2.67875046396821 -2.67317955628956 1.08288637247978 C -4.76234543259551 -1.92773276708064 1.89935616490872 C -6.15866137287394 -1.94473958087204 1.81202158224107 C -6.89957476479324 -1.06832655121480 2.58988729184968 C -6.25788307025388 -0.18736386224691 3.42644743540888 F -7.02473941257433 0.64327911328034 4.19188134055315 C -4.85226736287414 -0.12314919848939 3.55273853265796 C -4.21835843571079 0.79901839319423 4.43770423692874 O -4.84530356590780 1.74570617935257 5.03422465906933 C -2.73749750458891 0.77445281295591 4.75211765723310 C -4.13765749487196 -1.04234397552547 2.76440225027008 C -3.11448144373594 8.66985265172825 0.09305506657986 C -2.98510134779205 7.58931639402761 1.13402480115170 O -2.05929337818627 6.79665786763057 1.11238441387028 C -4.02959831816485 7.53093692835682 2.18530300796171 C -5.05928620972667 8.47992844010778 2.29411902447852 C -5.99832531692245 8.34818007516855 3.30568746466358 C -5.91905138476300 7.30510117724570 4.19750949908856 F -6.89077070805513 7.22343135562050 5.15199623307382 C -4.89808706616483 6.32657309087894 4.14408582489291 C -4.76067953225641 5.21702673027849 5.02659744197726 O -3.87627582419608 4.31298610615281 4.84268336914220 C -5.56532295410283 4.96193646957472 6.29659586049009 C -3.97016146729010 6.48806601471439 3.09242566651219 C -6.21851490102330 -5.60363235802367 3.43693097709506 C -5.35619852878009 -4.53000820527312 4.04557542073180 O -4.15969373349812 -4.46932400720964 3.82351120604932 C -6.02493148234287 -3.55532017831442 4.94098637343376 C -7.40877484086374 -3.53953919472363 5.15877692962485 C -7.95581563810249 -2.61327314972709 6.02673023904558 C -7.14300815018478 -1.69714650425919 6.66446184266059 F -7.73894264551528 -0.84555407234097 7.53514138047563 C -5.75478619745685 -1.66186168093074 6.46439325677527 C -4.82928094934113 -0.69016547633056 7.06349685672035 O -3.61536322919313 -0.86967611056461 7.05761037753226 C -5.41336068958268 0.58268483997619 7.67342272512602 C -5.23180549014080 -2.62296001204801 5.59574485244339 H -3.80203665271010 -4.45143763947263 -0.26736415519938 H -5.17527106351482 -4.49560822531251 0.85819696135951 H -5.19086033145186 -3.37422790523986 -0.51069741314209 H -6.66995773988855 -2.61853654053128 1.14718662550432 H -7.97791429197647 -1.06137637806014 2.55038067831192 H -2.11852720965253 0.72851002519076 3.84250739177430 H -2.51107734621957 -0.11463967920237 5.36940839721313 H -3.06089273735995 -1.06805175927076 2.81235869893522 H -3.05185582762916 9.64694500390256 0.56681889411487 H -4.07352426926465 8.58850057399800 -0.41276345973055 H -2.31015672374237 8.56964972051551 -0.63173336135907 H -5.13679098074424 9.30550910263699 1.60907548675188 H -6.80698354196792 9.05591461305625 3.40648105748400 H -6.05159205972699 5.85100076166379 6.71053388446603 H -6.34966500534413 4.20951155223182 6.06320589356786 H -3.17717148811522 5.75964139662279 3.00148825095567 H -6.70175266069563 -6.17890738338027 4.22324793193743 H -5.59893204414950 -6.26563390221565 2.83680164566840 H -6.98768576106140 -5.15511129503162 2.81294232163813 H -8.05871623009274 -4.24068578625348 4.66447690381193 H -9.01661692881119 -2.58998679873863 6.22326873565590 H -5.82771752188944 0.33915515081615 8.66228619324664 H -6.23832432793265 0.93702952811160 7.04314995109780 H -4.16498293713508 -2.63460540671083 5.42518383723132 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.8906 N1-C8=1.4332 N1-C35=1.4412 Mo2-N1=1.8906 Mo2-N3=1.9019 Mo2-N6=2.1913 Mo2-N11=1.9568 Mo2-C33=2.7288 Mo2-O34=1.8429 Mo2-C35=2.8297 Mo2-C46=2.8582 Mo2-O47=2.1238 Mo2-C48=2.6893 N3-Mo2=1.9019 N3-C4=1.4454 N3-C61=1.4371 C4-N3=1.4454 C4-C5=1.5288 C4-H20=1.0961 C4-H21=1.1023 C5-C4=1.5288 C5-N6=1.4778 C5-H22=1.0921 C5-H23=1.0958 N6-Mo2=2.1913 N6-C5=1.4778 N6-C7=1.4712 N6-C9=1.4795 C7-N6=1.4712 C7-C8=1.5372 C7-H14=1.0940 C7-H15=1.0972 C8-N1=1.4332 C8-C7=1.5372 C8-H12=1.0996 C8-H13=1.1036 C9-N6=1.4795 C9-C10=1.5233 C9-H18=1.0918 C9-H19=1.0946 C10-C9=1.5233 C10-N11=1.4471 C10-H16=1.0997 C10-H17=1.1063 N11-Mo2=1.9568 N11-C10=1.4471 N11-C48=1.4468 H12-C8=1.0996 H13-C8=1.1036 H14-C7=1.0940 H15-C7=1.0972 H16-C10=1.0997 H17-C10=1.1063 H18-C9=1.0918 H19-C9=1.0946 H20-C4=1.0961 H21-C4=1.1023 H22-C5=1.0921 H23-C5=1.0958 C24-C25=1.5046 C24-H63=1.0871 C24-H64=1.0858 C24-H65=1.0878 C25-C24=1.5046 C25-O26=1.2164 C25-C27=1.4872 O26-C25=1.2164 C27-C25=1.4872 C27-C28=1.3991 C27-C36=1.3865 C28-C27=1.3991 C28-C29=1.3864 C28-H66=1.0758 C29-C28=1.3864 C29-C30=1.3739 C29-H67=1.0791 C30-C29=1.3739 C30-F31=1.3653 C30-C32=1.4127 F31-C30=1.3653 C32-C30=1.4127 C32-C33=1.4267 C32-C36=1.4061 C33-Mo2=2.7288 C33-C32=1.4267 C33-O34=1.2826 C33-C35=1.5141 O34-Mo2=1.8429 O34-C33=1.2826 C35-N1=1.4412 C35-Mo2=2.8297 C35-C33=1.5141 C35-H68=1.1012 C35-H69=1.1058 C36-C27=1.3865 C36-C32=1.4061 C36-H70=1.0781 C37-C38=1.5060 C37-H71=1.0877 C37-H72=1.0873 C37-H73=1.0873 C38-C37=1.5060 C38-O39=1.2190 C38-C40=1.4831 O39-C38=1.2190 C40-C38=1.4831 C40-C41=1.4045 C40-C49=1.3835 C41-C40=1.4045 C41-C42=1.3865 C41-H74=1.0756 C42-C41=1.3865 C42-C43=1.3746 C42-H75=1.0793 C43-C42=1.3746 C43-F44=1.3645 C43-C45=1.4152 F44-C43=1.3645 C45-C43=1.4152 C45-C46=1.4244 C45-C49=1.4118 C46-Mo2=2.8582 C46-C45=1.4244 C46-O47=1.2780 C46-C48=1.5249 O47-Mo2=2.1238 O47-C46=1.2780 C48-Mo2=2.6893 C48-N11=1.4468 C48-C46=1.5249 C48-H76=1.0946 C48-H77=1.1117 C49-C40=1.3835 C49-C45=1.4118 C49-H78=1.0806 C50-C51=1.5056 C50-H79=1.0875 C50-H80=1.0873 C50-H81=1.0873 C51-C50=1.5056 C51-O52=1.2184 C51-C53=1.4829 O52-C51=1.2184 C53-C51=1.4829 C53-C54=1.4010 C53-C62=1.3882 C54-C53=1.4010 C54-C55=1.3822 C54-H82=1.0763 C55-C54=1.3822 C55-C56=1.3808 C55-H83=1.0791 C56-C55=1.3808 C56-F57=1.3559 C56-C58=1.4030 F57-C56=1.3559 C58-C56=1.4030 C58-C59=1.4696 C58-C62=1.3971 C59-C58=1.4696 C59-O60=1.2271 C59-C61=1.5275 O60-C59=1.2271 C61-N3=1.4371 C61-C59=1.5275 C61-H84=1.0995 C61-H85=1.0970 C62-C53=1.3882 C62-C58=1.3971 C62-H86=1.0804 H63-C24=1.0871 H64-C24=1.0858 H65-C24=1.0878 H66-C28=1.0758 H67-C29=1.0791 H68-C35=1.1012 H69-C35=1.1058 H70-C36=1.0781 H71-C37=1.0877 H72-C37=1.0873 H73-C37=1.0873 H74-C41=1.0756 H75-C42=1.0793 H76-C48=1.0946 H77-C48=1.1117 H78-C49=1.0806 H79-C50=1.0875 H80-C50=1.0873 H81-C50=1.0873 H82-C54=1.0763 H83-C55=1.0791 H84-C61=1.0995 H85-C61=1.0970 H86-C62=1.0804 C H Rav=1.0909 sigma=0.0095 Rmin=1.0756 Rmax=1.1117 36 C C Rav=1.4406 sigma=0.0566 Rmin=1.3739 Rmax=1.5372 33 N C Rav=1.4533 sigma=0.0169 Rmin=1.4332 Rmax=1.4795 9 O C Rav=1.2403 sigma=0.0285 Rmin=1.2164 Rmax=1.2826 6 F C Rav=1.3619 sigma=0.0043 Rmin=1.3559 Rmax=1.3653 3 Mo C Rav=2.7765 sigma=0.0696 Rmin=2.6893 Rmax=2.8582 4 Mo N Rav=1.9851 sigma=0.1217 Rmin=1.8906 Rmax=2.1913 4 Mo O Rav=1.9833 sigma=0.1404 Rmin=1.8429 Rmax=2.1238 2 selected bond angles (degree) -------------------- C8-N1-Mo2=125.90 C35-N1-Mo2=115.62 C35-N1-C8=117.15 N3-Mo2-N1=103.31 N6-Mo2-N1= 75.94 N6-Mo2-N3= 79.83 N11-Mo2-N1=144.12 N11-Mo2-N3= 93.91 N11-Mo2-N6= 76.49 C33-Mo2-N1= 57.95 C33-Mo2-N3= 93.18 C33-Mo2-N6=130.47 C33-Mo2-N11=152.99 O34-Mo2-N1= 80.87 O34-Mo2-N3= 94.53 O34-Mo2-N6=154.06 O34-Mo2-N11=129.37 O34-Mo2-C33= 23.87 C35-Mo2-N1= 27.34 C35-Mo2-N3= 94.42 C35-Mo2-N6= 99.60 C35-Mo2-N11=170.02 C35-Mo2-C33= 31.55 C35-Mo2-O34= 55.30 C46-Mo2-N1=112.92 C46-Mo2-N3=143.74 C46-Mo2-N6=106.89 C46-Mo2-N11= 55.25 C46-Mo2-C33=106.94 C46-Mo2-O34= 92.68 C46-Mo2-C35=118.54 O47-Mo2-N1= 88.44 O47-Mo2-N3=168.24 O47-Mo2-N6=103.18 O47-Mo2-N11= 75.99 O47-Mo2-C33= 93.33 O47-Mo2-O34= 87.51 O47-Mo2-C35= 96.25 O47-Mo2-C46= 24.51 C48-Mo2-N1=144.26 C48-Mo2-N3=112.07 C48-Mo2-N6=104.96 C48-Mo2-N11= 31.56 C48-Mo2-C33=122.66 C48-Mo2-O34=100.62 C48-Mo2-C35=146.40 C48-Mo2-C46= 31.72 C48-Mo2-O47= 56.20 C4-N3-Mo2=121.21 C61-N3-Mo2=123.44 C61-N3-C4=115.06 C5-C4-N3=106.85 H20-C4-N3=111.20 H20-C4-C5=109.12 H21-C4-N3=109.88 H21-C4-C5=111.60 H21-C4-H20=108.21 N6-C5-C4=108.83 H22-C5-C4=106.92 H22-C5-N6=108.74 H23-C5-C4=112.15 H23-C5-N6=110.71 H23-C5-H22=109.36 C5-N6-Mo2=106.04 C7-N6-Mo2=106.32 C7-N6-C5=110.76 C9-N6-Mo2=112.56 C9-N6-C5=109.74 C9-N6-C7=111.26 C8-C7-N6=108.83 H14-C7-N6=107.37 H14-C7-C8=108.75 H15-C7-N6=111.13 H15-C7-C8=111.03 H15-C7-H14=109.62 C7-C8-N1=105.83 H12-C8-N1=111.74 H12-C8-C7=109.96 H13-C8-N1=110.67 H13-C8-C7=111.38 H13-C8-H12=107.31 C10-C9-N6=108.13 H18-C9-N6=108.40 H18-C9-C10=108.07 H19-C9-N6=111.05 H19-C9-C10=112.04 H19-C9-H18=109.04 N11-C10-C9=105.44 H16-C10-C9=110.83 H16-C10-N11=111.67 H17-C10-C9=110.52 H17-C10-N11=110.70 H17-C10-H16=107.71 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=267.04 N3-Mo2-N1-C35= 73.42 N6-Mo2-N1-C8=342.78 N6-Mo2-N1-C35=149.16 N11-Mo2-N1-C8= 23.57 N11-Mo2-N1-C35=189.95 C33-Mo2-N1-C8=181.68 C33-Mo2-N1-C35=348.06 O34-Mo2-N1-C8=174.50 O34-Mo2-N1-C35=340.88 C35-Mo2-N1-C8=193.62 C46-Mo2-N1-C8= 85.45 C46-Mo2-N1-C35=251.83 O47-Mo2-N1-C8= 86.78 O47-Mo2-N1-C35=253.15 C48-Mo2-N1-C8= 78.97 C48-Mo2-N1-C35=245.35 C4-N3-Mo2-N1= 75.76 C4-N3-Mo2-N6= 2.98 C4-N3-Mo2-N11=287.47 C4-N3-Mo2-C33=133.55 C4-N3-Mo2-O34=157.44 C4-N3-Mo2-C35=101.96 C4-N3-Mo2-C46=258.23 C4-N3-Mo2-O47=257.05 C4-N3-Mo2-C48=260.84 C61-N3-Mo2-N1=262.28 C61-N3-Mo2-N6=189.50 C61-N3-Mo2-N11=113.99 C61-N3-Mo2-C33=320.07 C61-N3-Mo2-O34=343.96 C61-N3-Mo2-C35=288.48 C61-N3-Mo2-C46= 84.75 C61-N3-Mo2-O47= 83.57 C61-N3-Mo2-C48= 87.36 C5-C4-N3-Mo2=333.79 C5-C4-N3-C61=147.79 H20-C4-N3-Mo2=214.81 H20-C4-N3-C61= 28.80 H21-C4-N3-Mo2= 95.03 H21-C4-N3-C61=269.03 N6-C5-C4-N3= 43.60 N6-C5-C4-H20=163.92 N6-C5-C4-H21=283.45 H22-C5-C4-N3=286.30 H22-C5-C4-H20= 46.62 H22-C5-C4-H21=166.16 H23-C5-C4-N3=166.44 H23-C5-C4-H20=286.76 H23-C5-C4-H21= 46.29 C5-N6-Mo2-N1=275.11 C5-N6-Mo2-N3= 21.74 C5-N6-Mo2-N11=118.30 C5-N6-Mo2-C33=296.27 C5-N6-Mo2-O34=302.42 C5-N6-Mo2-C35=288.93 C5-N6-Mo2-C46=165.02 C5-N6-Mo2-O47=190.13 C5-N6-Mo2-C48=132.06 C7-N6-Mo2-N1= 33.05 C7-N6-Mo2-N3=139.68 C7-N6-Mo2-N11=236.24 C7-N6-Mo2-C33= 54.21 C7-N6-Mo2-O34= 60.36 C7-N6-Mo2-C35= 46.87 C7-N6-Mo2-C46=282.96 C7-N6-Mo2-O47=308.07 C7-N6-Mo2-C48=250.00 C9-N6-Mo2-N1=155.11 C9-N6-Mo2-N3=261.73 C9-N6-Mo2-N11=358.30 C9-N6-Mo2-C33=176.26 C9-N6-Mo2-O34=182.41 C9-N6-Mo2-C35=168.92 C9-N6-Mo2-C46= 45.02 C9-N6-Mo2-O47= 70.12 C9-N6-Mo2-C48= 12.05 Mo2-N6-C5-C4=319.21 Mo2-N6-C5-H22= 75.34 Mo2-N6-C5-H23=195.51 C7-N6-C5-C4=204.27 C7-N6-C5-H22=320.40 C7-N6-C5-H23= 80.57 C9-N6-C5-C4= 81.04 C9-N6-C5-H22=197.17 C9-N6-C5-H23=317.34 C8-C7-N6-Mo2=316.04 C8-C7-N6-C5= 70.81 C8-C7-N6-C9=193.16 H14-C7-N6-Mo2= 73.59 H14-C7-N6-C5=188.36 H14-C7-N6-C9=310.71 H15-C7-N6-Mo2=193.47 H15-C7-N6-C5=308.24 H15-C7-N6-C9= 70.59 C7-C8-N1-Mo2=357.18 C7-C8-N1-C35=190.99 H12-C8-N1-Mo2=237.51 H12-C8-N1-C35= 71.32 H13-C8-N1-Mo2=117.98 H13-C8-N1-C35=311.79 N1-C8-C7-N6= 32.15 N1-C8-C7-H14=275.49 N1-C8-C7-H15=154.79 H12-C8-C7-N6=152.99 H12-C8-C7-H14= 36.33 H12-C8-C7-H15=275.63 H13-C8-C7-N6=271.82 H13-C8-C7-H14=155.15 H13-C8-C7-H15= 34.45 C10-C9-N6-Mo2=337.72 C10-C9-N6-C5=219.87 C10-C9-N6-C7= 96.93 H18-C9-N6-Mo2= 94.65 H18-C9-N6-C5=336.80 H18-C9-N6-C7=213.86 H19-C9-N6-Mo2=214.41 H19-C9-N6-C5= 96.56 H19-C9-N6-C7=333.62 N11-C10-C9-N6= 42.16 N11-C10-C9-H18=285.02 N11-C10-C9-H19=164.87 H16-C10-C9-N6=163.15 H16-C10-C9-H18= 46.01 H16-C10-C9-H19=285.86 H17-C10-C9-N6=282.49 H17-C10-C9-H18=165.35 H17-C10-C9-H19= 45.20 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 242 : : # atomic orbitals 241 : : # shells 137 : : # electrons 263 : : 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 -149.7743385 -0.149774E+03 0.115E-04 0.12 0.0 T 2 -149.7743385 0.876028E-08 0.297E-04 0.12 36.3 T 3 -149.7743385 -0.776294E-08 0.128E-04 0.12 84.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8366967 -22.7677 ... ... ... ... 126 2.0000 -0.3980645 -10.8319 127 2.0000 -0.3972557 -10.8099 128 2.0000 -0.3951226 -10.7518 129 2.0000 -0.3645634 -9.9203 130 2.0000 -0.3517449 -9.5715 131 2.0000 -0.3344235 -9.1001 132 0.9034 -0.3029590 -8.2439 (HOMO) 133 0.0966 -0.2987104 -8.1283 (LUMO) 134 0.0000 -0.2859559 -7.7813 135 -0.2840947 -7.7306 136 -0.2812973 -7.6545 137 -0.2748682 -7.4795 ... ... ... 241 1.7239821 46.9119 ------------------------------------------------------------- HL-Gap 0.0042486 Eh 0.1156 eV Fermi-level -0.3097657 Eh -8.4292 eV SCC (total) 0 d, 0 h, 0 min, 0.081 sec SCC setup ... 0 min, 0.002 sec ( 2.525%) Dispersion ... 0 min, 0.002 sec ( 2.213%) classical contributions ... 0 min, 0.000 sec ( 0.216%) integral evaluation ... 0 min, 0.009 sec ( 11.002%) iterations ... 0 min, 0.033 sec ( 39.978%) molecular gradient ... 0 min, 0.034 sec ( 42.354%) printout ... 0 min, 0.001 sec ( 1.642%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -147.983892299135 Eh :: :: total w/o Gsasa/hb -147.947289261670 Eh :: :: gradient norm 0.000427510904 Eh/a0 :: :: HOMO-LUMO gap 0.115609693993 eV :: ::.................................................:: :: SCC energy -149.774338541202 Eh :: :: -> isotropic ES 0.282911493616 Eh :: :: -> anisotropic ES -0.003849368713 Eh :: :: -> anisotropic XC 0.041892015019 Eh :: :: -> dispersion -0.128425346618 Eh :: :: -> Gsolv -0.070035118227 Eh :: :: -> Gelec -0.033432080762 Eh :: :: -> Gsasa -0.041126917336 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.786423863485 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000736 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00044 estimated CPU time 43.44 min estimated wall time 3.62 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 5.29 6.90 13.26 15.38 26.88 28.77 eigval : 35.19 37.26 41.10 48.34 53.90 62.00 eigval : 66.47 73.13 79.31 84.46 93.21 95.91 eigval : 99.94 109.61 119.88 131.53 139.86 147.69 eigval : 158.01 161.22 167.99 171.82 190.58 192.70 eigval : 200.21 203.97 211.33 215.48 228.44 233.61 eigval : 240.39 245.41 254.13 267.39 276.94 282.45 eigval : 285.08 286.23 298.68 301.10 315.01 318.89 eigval : 322.95 325.63 332.70 333.21 341.50 346.96 eigval : 372.77 381.24 390.01 402.27 410.35 415.15 eigval : 421.22 441.85 446.47 451.07 455.04 456.38 eigval : 461.93 465.91 472.47 487.47 500.13 502.64 eigval : 518.94 523.14 529.71 537.90 540.52 554.63 eigval : 557.45 563.11 565.82 573.03 577.66 600.34 eigval : 604.18 606.51 618.83 636.57 640.28 649.27 eigval : 650.18 658.61 667.85 695.27 701.92 703.20 eigval : 774.35 778.46 783.15 791.96 793.07 800.02 eigval : 812.90 851.60 857.25 864.73 866.23 867.49 eigval : 872.59 881.40 888.82 894.19 894.39 898.32 eigval : 904.71 918.90 923.91 954.41 971.78 977.65 eigval : 981.88 983.27 984.67 985.48 988.57 989.87 eigval : 1005.59 1007.50 1015.22 1031.06 1044.35 1050.82 eigval : 1061.27 1068.61 1082.44 1092.92 1093.00 1099.00 eigval : 1102.79 1110.02 1115.48 1117.70 1121.69 1126.55 eigval : 1129.44 1146.22 1157.42 1177.46 1177.81 1181.26 eigval : 1181.83 1182.22 1189.85 1192.14 1194.98 1207.43 eigval : 1212.74 1215.27 1215.48 1225.48 1226.90 1230.98 eigval : 1234.14 1236.82 1241.16 1243.05 1253.77 1273.86 eigval : 1279.43 1281.67 1303.89 1312.66 1314.34 1316.93 eigval : 1328.20 1333.89 1335.94 1339.96 1340.43 1341.18 eigval : 1351.08 1355.57 1356.73 1368.68 1381.14 1384.05 eigval : 1394.98 1410.53 1412.95 1423.55 1432.91 1435.95 eigval : 1443.18 1443.79 1446.18 1446.49 1449.22 1452.19 eigval : 1453.91 1455.90 1456.47 1459.05 1459.69 1464.82 eigval : 1479.52 1480.54 1497.54 1506.57 1519.09 1535.66 eigval : 1552.81 1561.52 1605.61 1657.28 1672.23 1687.86 eigval : 2728.60 2782.93 2786.71 2816.22 2824.73 2853.33 eigval : 2870.37 2874.54 2877.09 2899.69 2912.51 2919.36 eigval : 2925.65 2932.46 2941.28 2954.39 2979.10 2980.23 eigval : 3023.85 3028.06 3028.55 3032.33 3033.41 3048.66 eigval : 3050.14 3051.40 3054.00 3088.01 3094.03 3098.03 eigval : 3099.37 3101.88 3112.81 3129.30 3131.35 3133.49 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8366972 -22.7677 ... ... ... ... 120 2.0000 -0.4191436 -11.4055 121 2.0000 -0.4187158 -11.3938 122 2.0000 -0.4181016 -11.3771 123 2.0000 -0.4145482 -11.2804 124 2.0000 -0.4101427 -11.1606 125 2.0000 -0.4027856 -10.9604 126 2.0000 -0.3980642 -10.8319 127 2.0000 -0.3972558 -10.8099 128 2.0000 -0.3951225 -10.7518 129 2.0000 -0.3645630 -9.9203 130 2.0000 -0.3517451 -9.5715 131 2.0000 -0.3344231 -9.1001 132 0.9034 -0.3029583 -8.2439 (HOMO) 133 0.0966 -0.2987111 -8.1283 (LUMO) 134 0.0000 -0.2859564 -7.7813 135 -0.2840949 -7.7306 136 -0.2812969 -7.6545 137 -0.2748680 -7.4795 138 -0.2680679 -7.2945 139 -0.2371552 -6.4533 140 -0.2292956 -6.2395 141 -0.2198373 -5.9821 142 -0.2157740 -5.8715 143 -0.1941069 -5.2819 ... ... ... 241 1.7239823 46.9119 ------------------------------------------------------------- HL-Gap 0.0042472 Eh 0.1156 eV Fermi-level -0.3097654 Eh -8.4291 eV # Z covCN q C6AA α(0) 1 7 N 2.693 -0.234 26.121 7.591 2 42 Mo 6.816 0.715 350.814 38.523 3 7 N 2.682 -0.279 27.203 7.746 4 6 C 3.871 0.008 20.405 6.423 5 6 C 3.860 -0.031 21.093 6.531 6 7 N 3.543 -0.089 22.959 7.117 7 6 C 3.859 -0.023 20.951 6.510 8 6 C 3.836 0.006 20.450 6.434 9 6 C 3.804 -0.026 21.041 6.530 10 6 C 3.872 0.018 20.221 6.394 11 7 N 2.688 -0.314 28.068 7.868 12 1 H 0.923 0.073 2.056 2.243 13 1 H 0.923 0.063 2.162 2.300 14 1 H 0.924 0.097 1.813 2.106 15 1 H 0.924 0.091 1.873 2.140 16 1 H 0.923 0.058 2.226 2.333 17 1 H 0.922 0.042 2.426 2.436 18 1 H 0.924 0.097 1.809 2.103 19 1 H 0.924 0.087 1.913 2.163 20 1 H 0.924 0.067 2.114 2.274 21 1 H 0.923 0.059 2.215 2.328 22 1 H 0.924 0.101 1.778 2.085 23 1 H 0.924 0.088 1.901 2.156 24 6 C 3.754 -0.142 23.301 6.883 25 6 C 2.820 0.241 22.974 7.854 26 8 O 0.858 -0.408 21.847 6.267 27 6 C 2.965 -0.018 28.446 8.748 28 6 C 2.923 -0.049 29.214 8.864 29 6 C 2.912 -0.053 29.311 8.878 30 6 C 2.790 0.152 24.698 8.141 31 9 F 0.786 -0.252 11.790 4.056 32 6 C 2.959 -0.029 28.717 8.790 33 6 C 3.185 0.132 24.696 8.109 34 8 O 1.660 -0.326 19.472 5.957 35 6 C 3.962 0.003 20.457 6.427 36 6 C 2.935 -0.036 28.886 8.814 37 6 C 3.754 -0.141 23.276 6.880 38 6 C 2.820 0.235 23.079 7.871 39 8 O 0.857 -0.419 22.066 6.298 40 6 C 2.963 -0.023 28.575 8.768 41 6 C 2.921 -0.048 29.194 8.861 42 6 C 2.912 -0.048 29.198 8.861 43 6 C 2.784 0.146 24.818 8.160 44 9 F 0.786 -0.258 11.853 4.067 45 6 C 2.958 -0.034 28.847 8.810 46 6 C 3.022 0.150 24.715 8.155 47 8 O 1.616 -0.392 20.724 6.144 48 6 C 4.155 0.019 20.170 6.379 49 6 C 2.938 -0.021 28.526 8.759 50 6 C 3.754 -0.145 23.350 6.891 51 6 C 2.819 0.234 23.097 7.875 52 8 O 0.857 -0.416 22.000 6.289 53 6 C 2.965 -0.021 28.525 8.760 54 6 C 2.923 -0.033 28.828 8.805 55 6 C 2.914 -0.045 29.129 8.850 56 6 C 2.786 0.163 24.476 8.104 57 9 F 0.787 -0.240 11.655 4.033 58 6 C 2.961 -0.039 28.976 8.829 59 6 C 2.821 0.212 23.515 7.946 60 8 O 0.857 -0.415 21.990 6.287 61 6 C 3.852 0.008 20.406 6.425 62 6 C 2.939 -0.012 28.306 8.726 63 1 H 0.925 0.069 2.094 2.263 64 1 H 0.925 0.082 1.960 2.189 65 1 H 0.925 0.081 1.971 2.196 66 1 H 0.926 0.067 2.123 2.279 67 1 H 0.926 0.064 2.154 2.295 68 1 H 0.923 0.055 2.254 2.348 69 1 H 0.922 0.086 1.919 2.167 70 1 H 0.926 0.060 2.200 2.319 71 1 H 0.925 0.080 1.980 2.200 72 1 H 0.925 0.076 2.017 2.221 73 1 H 0.925 0.067 2.124 2.279 74 1 H 0.926 0.062 2.172 2.305 75 1 H 0.926 0.062 2.173 2.305 76 1 H 0.924 0.066 2.134 2.284 77 1 H 0.922 0.058 2.219 2.330 78 1 H 0.926 0.067 2.115 2.274 79 1 H 0.925 0.083 1.949 2.183 80 1 H 0.925 0.071 2.076 2.253 81 1 H 0.925 0.083 1.949 2.183 82 1 H 0.926 0.080 1.979 2.200 83 1 H 0.926 0.075 2.027 2.226 84 1 H 0.923 0.065 2.146 2.291 85 1 H 0.924 0.064 2.156 2.296 86 1 H 0.926 0.072 2.062 2.245 Mol. C6AA /au·bohr⁶ : 94571.425283 Mol. C8AA /au·bohr⁸ : 2571949.563567 Mol. α(0) /au : 482.081411 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 3.389 -- 2 Mo 1.137 8 C 1.014 35 C 1.007 2 42 Mo 6.707 -- 1 N 1.137 3 N 1.046 11 N 0.980 34 O 0.894 47 O 0.554 6 N 0.515 33 C 0.272 46 C 0.128 48 C 0.101 3 7 N 3.333 -- 2 Mo 1.046 61 C 1.016 4 C 1.002 4 6 C 3.983 -- 3 N 1.002 5 C 0.989 20 H 0.960 21 H 0.943 5 6 C 3.958 -- 4 C 0.989 23 H 0.962 6 N 0.956 22 H 0.943 6 7 N 3.537 -- 7 C 0.968 9 C 0.957 5 C 0.956 2 Mo 0.515 7 6 C 3.962 -- 8 C 0.982 6 N 0.968 15 H 0.960 14 H 0.948 8 6 C 3.982 -- 1 N 1.014 7 C 0.982 12 H 0.949 13 H 0.946 9 6 C 3.958 -- 10 C 0.994 19 H 0.963 6 N 0.957 18 H 0.953 10 6 C 3.987 -- 11 N 1.004 9 C 0.994 16 H 0.957 17 H 0.938 11 7 N 3.195 -- 10 C 1.004 48 C 1.003 2 Mo 0.980 12 1 H 0.994 -- 8 C 0.949 13 1 H 0.995 -- 8 C 0.946 14 1 H 0.990 -- 7 C 0.948 15 1 H 0.990 -- 7 C 0.960 16 1 H 0.995 -- 10 C 0.957 17 1 H 0.997 -- 10 C 0.938 18 1 H 0.990 -- 9 C 0.953 19 1 H 0.992 -- 9 C 0.963 20 1 H 0.995 -- 4 C 0.960 21 1 H 0.996 -- 4 C 0.943 22 1 H 0.989 -- 5 C 0.943 23 1 H 0.992 -- 5 C 0.962 24 6 C 3.992 -- 25 C 1.012 63 H 0.983 64 H 0.958 65 H 0.955 25 6 C 3.909 -- 26 O 1.796 27 C 1.025 24 C 1.012 26 8 O 2.027 -- 25 C 1.796 27 6 C 3.983 -- 36 C 1.429 28 C 1.346 25 C 1.025 28 6 C 3.887 -- 29 C 1.416 27 C 1.346 66 H 0.965 29 6 C 3.984 -- 30 C 1.441 28 C 1.416 67 H 0.965 30 6 C 3.837 -- 29 C 1.441 32 C 1.255 31 F 0.929 31 9 F 1.060 -- 30 C 0.929 32 6 C 3.972 -- 36 C 1.309 30 C 1.255 33 C 1.184 33 6 C 3.859 -- 34 O 1.280 32 C 1.184 35 C 0.970 2 Mo 0.272 34 8 O 2.387 -- 33 C 1.280 2 Mo 0.894 35 6 C 3.983 -- 1 N 1.007 33 C 0.970 68 H 0.945 69 H 0.907 36 6 C 3.966 -- 27 C 1.429 32 C 1.309 70 H 0.962 37 6 C 3.993 -- 38 C 1.011 73 H 0.983 72 H 0.960 71 H 0.956 38 6 C 3.907 -- 39 O 1.779 40 C 1.035 37 C 1.011 39 8 O 2.012 -- 38 C 1.779 40 6 C 3.978 -- 49 C 1.443 41 C 1.320 38 C 1.035 41 6 C 3.834 -- 42 C 1.416 40 C 1.320 74 H 0.966 42 6 C 3.984 -- 43 C 1.445 41 C 1.416 75 H 0.965 43 6 C 3.749 -- 42 C 1.445 45 C 1.241 44 F 0.928 44 9 F 1.040 -- 43 C 0.928 45 6 C 3.943 -- 49 C 1.295 43 C 1.241 46 C 1.197 46 6 C 3.741 -- 47 O 1.367 45 C 1.197 48 C 0.947 2 Mo 0.128 47 8 O 2.160 -- 46 C 1.367 2 Mo 0.554 48 6 C 3.987 -- 11 N 1.003 76 H 0.949 46 C 0.947 77 H 0.889 2 Mo 0.101 49 6 C 3.931 -- 40 C 1.443 45 C 1.295 78 H 0.961 50 6 C 3.991 -- 51 C 1.011 80 H 0.982 79 H 0.957 81 H 0.955 51 6 C 3.894 -- 52 O 1.778 53 C 1.032 50 C 1.011 52 8 O 2.005 -- 51 C 1.778 53 6 C 3.971 -- 62 C 1.411 54 C 1.341 51 C 1.032 54 6 C 3.905 -- 55 C 1.443 53 C 1.341 82 H 0.962 55 6 C 3.986 -- 54 C 1.443 56 C 1.412 83 H 0.963 56 6 C 3.816 -- 55 C 1.412 58 C 1.301 57 F 0.946 57 9 F 1.069 -- 56 C 0.946 58 6 C 3.956 -- 62 C 1.369 56 C 1.301 59 C 1.061 59 6 C 3.866 -- 60 O 1.700 58 C 1.061 61 C 0.955 60 8 O 1.974 -- 59 C 1.700 61 6 C 3.988 -- 3 N 1.016 59 C 0.955 84 H 0.935 85 H 0.926 62 6 C 3.971 -- 53 C 1.411 58 C 1.369 86 H 0.960 63 1 H 0.995 -- 24 C 0.983 64 1 H 0.993 -- 24 C 0.958 65 1 H 0.993 -- 24 C 0.955 66 1 H 0.995 -- 28 C 0.965 67 1 H 0.995 -- 29 C 0.965 68 1 H 0.993 -- 35 C 0.945 69 1 H 0.987 -- 35 C 0.907 70 1 H 0.996 -- 36 C 0.962 71 1 H 0.993 -- 37 C 0.956 72 1 H 0.994 -- 37 C 0.960 73 1 H 0.995 -- 37 C 0.983 74 1 H 0.996 -- 41 C 0.966 75 1 H 0.995 -- 42 C 0.965 76 1 H 0.993 -- 48 C 0.949 77 1 H 0.987 -- 48 C 0.889 78 1 H 0.995 -- 49 C 0.961 79 1 H 0.992 -- 50 C 0.957 80 1 H 0.995 -- 50 C 0.982 81 1 H 0.992 -- 50 C 0.955 82 1 H 0.993 -- 54 C 0.962 83 1 H 0.993 -- 55 C 0.963 84 1 H 0.990 -- 61 C 0.935 85 1 H 0.994 -- 61 C 0.926 86 1 H 0.995 -- 62 C 0.960 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.369 1.148 3.002 full: -0.543 1.335 2.708 7.798 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -50.611 38.926 -11.430 21.565 48.682 62.041 q+dip: -30.606 32.112 -13.816 11.539 45.828 44.422 full: -34.063 33.263 -12.937 13.430 43.524 47.000 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 773.6505998 center of mass at/Å : -4.5627947 1.7156115 4.9178507 moments of inertia/u·Å² : 0.5904207E+04 0.1312430E+05 0.1531179E+05 rotational constants/cm⁻¹ : 0.2855190E-02 0.1284460E-02 0.1100958E-02 * 80 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.8905557 2 42 Mo 3 7 N 1.9018510 3 7 N 4 6 C 1.4454187 4 6 C 5 6 C 1.5288063 2 42 Mo 6 7 N 2.1913287 (max) 5 6 C 6 7 N 1.4777699 6 7 N 7 6 C 1.4711739 1 7 N 8 6 C 1.4331738 7 6 C 8 6 C 1.5372238 6 7 N 9 6 C 1.4795394 9 6 C 10 6 C 1.5233090 2 42 Mo 11 7 N 1.9568063 10 6 C 11 7 N 1.4470750 8 6 C 12 1 H 1.0995576 8 6 C 13 1 H 1.1035750 7 6 C 14 1 H 1.0939662 7 6 C 15 1 H 1.0971518 10 6 C 16 1 H 1.0997266 10 6 C 17 1 H 1.1063236 9 6 C 18 1 H 1.0918262 9 6 C 19 1 H 1.0945749 4 6 C 20 1 H 1.0960835 4 6 C 21 1 H 1.1022822 5 6 C 22 1 H 1.0921191 5 6 C 23 1 H 1.0957865 25 6 C 26 8 O 1.2163693 27 6 C 28 6 C 1.3991480 28 6 C 29 6 C 1.3864083 29 6 C 30 6 C 1.3739348 30 6 C 32 6 C 1.4127381 32 6 C 33 6 C 1.4266738 2 42 Mo 34 8 O 1.8428986 33 6 C 34 8 O 1.2826203 1 7 N 35 6 C 1.4412020 33 6 C 35 6 C 1.5140703 27 6 C 36 6 C 1.3865257 32 6 C 36 6 C 1.4060799 38 6 C 39 8 O 1.2189736 40 6 C 41 6 C 1.4045225 41 6 C 42 6 C 1.3865147 42 6 C 43 6 C 1.3746435 43 6 C 45 6 C 1.4151819 45 6 C 46 6 C 1.4243599 46 6 C 47 8 O 1.2780000 11 7 N 48 6 C 1.4468243 40 6 C 49 6 C 1.3834682 45 6 C 49 6 C 1.4117774 51 6 C 52 8 O 1.2184495 53 6 C 54 6 C 1.4009656 54 6 C 55 6 C 1.3822322 55 6 C 56 6 C 1.3808135 56 6 C 58 6 C 1.4030086 59 6 C 60 8 O 1.2271329 3 7 N 61 6 C 1.4371054 53 6 C 62 6 C 1.3881835 58 6 C 62 6 C 1.3970573 24 6 C 63 1 H 1.0871211 24 6 C 64 1 H 1.0857837 24 6 C 65 1 H 1.0877708 28 6 C 66 1 H 1.0758402 29 6 C 67 1 H 1.0790855 35 6 C 68 1 H 1.1011930 35 6 C 69 1 H 1.1058027 36 6 C 70 1 H 1.0781388 37 6 C 71 1 H 1.0876966 37 6 C 72 1 H 1.0873058 37 6 C 73 1 H 1.0873350 41 6 C 74 1 H 1.0755814 (min) 42 6 C 75 1 H 1.0793405 48 6 C 76 1 H 1.0946405 48 6 C 77 1 H 1.1116685 49 6 C 78 1 H 1.0806042 50 6 C 79 1 H 1.0875452 50 6 C 80 1 H 1.0873290 50 6 C 81 1 H 1.0872704 54 6 C 82 1 H 1.0762728 55 6 C 83 1 H 1.0791058 61 6 C 84 1 H 1.0994769 61 6 C 85 1 H 1.0969818 62 6 C 86 1 H 1.0804338 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 36 1.0908971 1.1116685 1.0755814 6 C 6 C 24 1.4186519 1.5372238 1.3739348 6 C 7 N 9 1.4532536 1.4795394 1.4331738 6 C 8 O 6 1.2402576 1.2826203 1.2163693 7 N 42 Mo 4 1.9851354 2.1913287 1.8905557 8 O 42 Mo 1 1.8428986 1.8428986 1.8428986 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 5.29 6.90 13.26 15.38 26.88 28.77 eigval : 35.19 37.26 41.10 48.34 53.90 62.00 eigval : 66.47 73.13 79.31 84.46 93.21 95.91 eigval : 99.94 109.61 119.88 131.53 139.86 147.69 eigval : 158.01 161.22 167.99 171.82 190.58 192.70 eigval : 200.21 203.97 211.33 215.48 228.44 233.61 eigval : 240.39 245.41 254.13 267.39 276.94 282.45 eigval : 285.08 286.23 298.68 301.10 315.01 318.89 eigval : 322.95 325.63 332.70 333.21 341.50 346.96 eigval : 372.77 381.24 390.01 402.27 410.35 415.15 eigval : 421.22 441.85 446.47 451.07 455.04 456.38 eigval : 461.93 465.91 472.47 487.47 500.13 502.64 eigval : 518.94 523.14 529.71 537.90 540.52 554.63 eigval : 557.45 563.11 565.82 573.03 577.66 600.34 eigval : 604.18 606.51 618.83 636.57 640.28 649.27 eigval : 650.18 658.61 667.85 695.27 701.92 703.20 eigval : 774.35 778.46 783.15 791.96 793.07 800.02 eigval : 812.90 851.60 857.25 864.73 866.23 867.49 eigval : 872.59 881.40 888.82 894.19 894.39 898.32 eigval : 904.71 918.90 923.91 954.41 971.78 977.65 eigval : 981.88 983.27 984.67 985.48 988.57 989.87 eigval : 1005.59 1007.50 1015.22 1031.06 1044.35 1050.82 eigval : 1061.27 1068.61 1082.44 1092.92 1093.00 1099.00 eigval : 1102.79 1110.02 1115.48 1117.70 1121.69 1126.55 eigval : 1129.44 1146.22 1157.42 1177.46 1177.81 1181.26 eigval : 1181.83 1182.22 1189.85 1192.14 1194.98 1207.43 eigval : 1212.74 1215.27 1215.48 1225.48 1226.90 1230.98 eigval : 1234.14 1236.82 1241.16 1243.05 1253.77 1273.86 eigval : 1279.43 1281.67 1303.89 1312.66 1314.34 1316.93 eigval : 1328.20 1333.89 1335.94 1339.96 1340.43 1341.18 eigval : 1351.08 1355.57 1356.73 1368.68 1381.14 1384.05 eigval : 1394.98 1410.53 1412.95 1423.55 1432.91 1435.95 eigval : 1443.18 1443.79 1446.18 1446.49 1449.22 1452.19 eigval : 1453.91 1455.90 1456.47 1459.05 1459.69 1464.82 eigval : 1479.52 1480.54 1497.54 1506.57 1519.09 1535.66 eigval : 1552.81 1561.52 1605.61 1657.28 1672.23 1687.86 eigval : 2728.60 2782.93 2786.71 2816.22 2824.73 2853.33 eigval : 2870.37 2874.54 2877.09 2899.69 2912.51 2919.36 eigval : 2925.65 2932.46 2941.28 2954.39 2979.10 2980.23 eigval : 3023.85 3028.06 3028.55 3032.33 3033.41 3048.66 eigval : 3050.14 3051.40 3054.00 3088.01 3094.03 3098.03 eigval : 3099.37 3101.88 3112.81 3129.30 3131.35 3133.49 reduced masses (amu) 1: 16.49 2: 18.17 3: 22.41 4: 17.06 5: 20.92 6: 16.43 7: 16.17 8: 15.29 9: 13.42 10: 15.23 11: 11.64 12: 13.12 13: 13.91 14: 14.47 15: 14.71 16: 14.22 17: 12.95 18: 11.52 19: 11.74 20: 19.72 21: 14.50 22: 14.91 23: 13.04 24: 14.33 25: 15.82 26: 14.70 27: 12.42 28: 17.58 29: 17.82 30: 11.97 31: 13.22 32: 13.34 33: 15.23 34: 7.75 35: 9.81 36: 15.24 37: 9.08 38: 7.62 39: 17.44 40: 13.88 41: 2.63 42: 11.36 43: 15.06 44: 18.22 45: 13.77 46: 18.96 47: 16.03 48: 14.24 49: 13.60 50: 16.69 51: 19.60 52: 14.97 53: 18.57 54: 14.74 55: 16.00 56: 14.64 57: 14.31 58: 13.67 59: 24.58 60: 20.64 61: 13.82 62: 12.27 63: 14.77 64: 12.71 65: 11.77 66: 13.73 67: 13.82 68: 12.95 69: 13.00 70: 12.94 71: 12.23 72: 13.11 73: 11.38 74: 13.22 75: 15.36 76: 11.56 77: 10.65 78: 12.22 79: 10.34 80: 16.14 81: 18.62 82: 14.62 83: 13.86 84: 19.20 85: 12.63 86: 12.47 87: 12.92 88: 11.07 89: 10.63 90: 10.13 91: 9.93 92: 9.99 93: 10.44 94: 11.55 95: 11.50 96: 11.58 97: 10.84 98: 10.97 99: 10.98 100: 12.33 101: 12.28 102: 12.14 103: 11.80 104: 10.95 105: 12.13 106: 3.96 107: 7.68 108: 4.21 109: 4.12 110: 6.77 111: 3.91 112: 10.66 113: 11.38 114: 6.15 115: 3.98 116: 10.73 117: 3.43 118: 3.42 119: 3.24 120: 3.93 121: 7.52 122: 7.32 123: 6.50 124: 7.94 125: 8.26 126: 8.06 127: 6.07 128: 7.69 129: 6.61 130: 6.43 131: 7.62 132: 7.00 133: 9.16 134: 9.21 135: 8.99 136: 7.37 137: 6.86 138: 6.94 139: 8.18 140: 9.00 141: 9.03 142: 6.88 143: 6.89 144: 6.44 145: 8.00 146: 8.28 147: 6.57 148: 7.64 149: 7.42 150: 6.55 151: 8.47 152: 6.63 153: 5.96 154: 6.37 155: 6.00 156: 6.54 157: 6.30 158: 7.25 159: 7.20 160: 8.03 161: 5.43 162: 7.08 163: 6.19 164: 7.50 165: 8.46 166: 5.90 167: 4.10 168: 4.67 169: 4.32 170: 5.18 171: 5.93 172: 4.79 173: 9.49 174: 6.86 175: 11.04 176: 5.13 177: 9.76 178: 4.64 179: 5.44 180: 4.26 181: 4.83 182: 4.30 183: 5.26 184: 9.96 185: 11.78 186: 11.34 187: 3.60 188: 3.40 189: 3.95 190: 10.50 191: 10.60 192: 10.95 193: 10.72 194: 9.43 195: 3.89 196: 2.63 197: 2.12 198: 3.20 199: 3.35 200: 2.23 201: 4.02 202: 4.58 203: 4.06 204: 2.83 205: 7.57 206: 2.16 207: 4.20 208: 2.35 209: 5.75 210: 2.79 211: 2.14 212: 1.96 213: 11.08 214: 11.56 215: 11.26 216: 11.61 217: 11.70 218: 11.73 219: 12.87 220: 13.16 221: 13.23 222: 13.30 223: 1.72 224: 1.79 225: 1.81 226: 1.85 227: 1.76 228: 1.59 229: 1.83 230: 1.60 231: 1.56 232: 1.61 233: 1.73 234: 1.66 235: 1.73 236: 1.71 237: 1.75 238: 1.76 239: 1.75 240: 1.75 241: 1.72 242: 1.86 243: 1.94 244: 1.44 245: 1.53 246: 1.70 247: 1.77 248: 1.57 249: 1.95 250: 1.82 251: 1.82 252: 1.82 253: 1.82 254: 1.82 255: 1.81 256: 1.85 257: 1.85 258: 1.84 IR intensities (km·mol⁻¹) 1: 27.78 2: 1.61 3: 24.89 4: 8.70 5: 0.95 6: 88.82 7:198.12 8: 1.28 9: 64.43 10: 6.33 11: 33.19 12:119.71 13: 19.65 14: 17.39 15: 2.12 16: 41.96 17: 32.79 18: 98.47 19: 13.21 20: 37.61 21: 7.48 22: 23.11 23: 10.85 24: 25.79 25: 38.47 26: 8.39 27: 0.24 28: 4.55 29: 20.07 30:195.72 31:167.47 32: 24.52 33: 42.41 34:404.71 35: 22.85 36: 6.64 37: 66.07 38:330.33 39: 36.75 40: 39.52 41:222.61 42: 59.94 43: 9.68 44: 7.02 45:115.20 46: 9.42 47: 69.01 48: 12.03 49: 30.35 50: 50.86 51: 93.79 52: 19.29 53:108.46 54:140.88 55:119.06 56: 65.83 57: 15.73 58: 12.72 59: 18.53 60: 10.95 61: 89.50 62: 49.58 63: 14.41 64: 9.68 65: 2.36 66: 14.78 67: 9.40 68:102.37 69: 32.46 70: 0.80 71: 8.18 72: 39.64 73: 4.23 74: 31.10 75: 61.60 76:224.08 77:199.46 78: 63.73 79: 5.94 80: 24.33 81: 99.30 82: 69.69 83: 28.76 84: 23.38 85:127.13 86: 62.50 87: 74.59 88: 2.44 89: 0.84 90:123.04 91:144.98 92: 5.30 93: 12.35 94: 87.54 95: 23.92 96: 40.33 97: 14.84 98: 0.49 99: 5.33 100:358.82 101:252.40 102: 12.29 103:416.07 104:120.47 105: 39.57 106: 20.95 107:160.80 108:984.45 109: 17.22 110:120.72 111:295.67 112:206.04 113: 55.59 114: 7.76 115: 4.85 116: 72.97 117:643.12 118:254.88 119: 24.54 120: 10.63 121: 26.98 122: 13.63 123: 41.91 124: 94.90 125:****** 126: 65.27 127:934.50 128: 19.59 129: 34.70 130:139.32 131: 13.40 132: 62.62 133: 18.38 134:289.81 135: 21.48 136: 6.96 137: 6.58 138:595.93 139:279.89 140:218.66 141:159.49 142:490.89 143: 52.05 144: 45.59 145:207.54 146:977.85 147:146.94 148:241.02 149:166.11 150:793.86 151:645.20 152: 14.01 153: 88.65 154:730.44 155:391.67 156:221.72 157: 30.23 158:703.02 159:211.23 160:198.74 161: 23.33 162:905.62 163:438.14 164:****** 165:****** 166:144.75 167:473.55 168:274.50 169:281.06 170:121.04 171: 40.84 172:389.65 173:644.49 174:257.69 175:543.33 176: 57.71 177:467.53 178:110.20 179: 55.22 180: 43.10 181:449.57 182: 76.31 183:310.30 184: 88.01 185: 10.02 186: 29.42 187: 24.02 188:497.21 189:****** 190:264.20 191:506.45 192: 9.06 193:****** 194:497.89 195:255.83 196: 9.34 197:103.73 198:398.44 199: 58.41 200: 27.74 201: 39.09 202:454.73 203: 58.00 204:611.60 205: 31.92 206: 50.13 207:126.19 208: 17.55 209:151.33 210:599.87 211: 34.33 212: 17.47 213:****** 214:837.78 215:146.37 216:909.38 217:650.03 218:144.38 219:940.92 220:****** 221:606.97 222:850.69 223:265.23 224: 31.08 225: 7.09 226:109.41 227:105.08 228: 73.41 229: 70.96 230:500.87 231: 83.36 232:348.47 233:489.99 234: 58.16 235:454.97 236: 32.03 237:297.89 238: 26.79 239: 52.68 240:324.63 241: 9.33 242: 48.01 243:****** 244:142.33 245: 14.94 246: 53.64 247: 34.01 248: 59.91 249:519.97 250: 43.05 251: 6.59 252: 43.47 253:****** 254: 26.78 255:149.63 256:273.18 257: 72.97 258: 79.36 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 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 252 : : # 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 5.29 -2.76568 ( 0.01%) -1.72187 ( 99.99%) -1.72200 2 6.90 -2.60846 ( 0.04%) -1.64327 ( 99.96%) -1.64362 3 13.26 -2.22151 ( 0.49%) -1.44979 ( 99.51%) -1.45358 4 15.38 -2.13341 ( 0.89%) -1.40573 ( 99.11%) -1.41219 5 26.88 -1.80301 ( 7.71%) -1.24040 ( 92.29%) -1.28377 6 28.77 -1.76279 ( 9.88%) -1.22026 ( 90.12%) -1.27386 7 35.19 -1.64364 ( 19.71%) -1.16057 ( 80.29%) -1.25577 8 37.26 -1.60989 ( 23.57%) -1.14365 ( 76.43%) -1.25356 9 41.10 -1.55202 ( 31.34%) -1.11463 ( 68.66%) -1.25170 10 48.34 -1.45626 ( 46.62%) -1.06657 ( 53.38%) -1.24824 11 53.90 -1.39207 ( 57.45%) -1.03431 ( 42.55%) -1.23984 12 62.00 -1.30964 ( 70.27%) -0.99283 ( 29.73%) -1.21546 13 66.47 -1.26874 ( 75.74%) -0.97221 ( 24.26%) -1.19681 14 73.13 -1.21263 ( 82.07%) -0.94389 ( 17.93%) -1.16445 15 79.31 -1.16517 ( 86.36%) -0.91989 ( 13.64%) -1.13170 16 84.46 -1.12833 ( 89.06%) -0.90124 ( 10.94%) -1.10349 17 93.21 -1.07083 ( 92.35%) -0.87204 ( 7.65%) -1.05563 18 95.91 -1.05417 ( 93.12%) -0.86357 ( 6.88%) -1.04106 19 99.94 -1.03028 ( 94.10%) -0.85140 ( 5.90%) -1.01973 20 109.61 -0.97668 ( 95.85%) -0.82402 ( 4.15%) -0.97034 21 119.88 -0.92496 ( 97.06%) -0.79750 ( 2.94%) -0.92122 22 131.53 -0.87165 ( 97.95%) -0.77002 ( 2.05%) -0.86957 23 139.86 -0.83654 ( 98.39%) -0.75183 ( 1.61%) -0.83518 24 147.69 -0.80552 ( 98.70%) -0.73568 ( 1.30%) -0.80461 25 158.01 -0.76727 ( 99.01%) -0.71567 ( 0.99%) -0.76676 26 161.22 -0.75593 ( 99.08%) -0.70972 ( 0.92%) -0.75550 27 167.99 -0.73281 ( 99.22%) -0.69754 ( 0.78%) -0.73254 28 171.82 -0.72018 ( 99.29%) -0.69086 ( 0.71%) -0.71998 29 190.58 -0.66253 ( 99.53%) -0.66016 ( 0.47%) -0.66252 30 192.70 -0.65643 ( 99.55%) -0.65688 ( 0.45%) -0.65643 31 200.21 -0.63541 ( 99.61%) -0.64556 ( 0.39%) -0.63545 32 203.97 -0.62521 ( 99.64%) -0.64004 ( 0.36%) -0.62526 33 211.33 -0.60589 ( 99.69%) -0.62955 ( 0.31%) -0.60596 34 215.48 -0.59534 ( 99.71%) -0.62379 ( 0.29%) -0.59542 35 228.44 -0.56386 ( 99.77%) -0.60648 ( 0.23%) -0.56395 36 233.61 -0.55188 ( 99.79%) -0.59985 ( 0.21%) -0.55198 37 240.39 -0.53668 ( 99.81%) -0.59138 ( 0.19%) -0.53678 38 245.41 -0.52573 ( 99.83%) -0.58525 ( 0.17%) -0.52583 39 254.13 -0.50738 ( 99.85%) -0.57491 ( 0.15%) -0.50748 40 267.39 -0.48091 ( 99.88%) -0.55984 ( 0.12%) -0.48101 41 276.94 -0.46288 ( 99.89%) -0.54945 ( 0.11%) -0.46297 42 282.45 -0.45282 ( 99.90%) -0.54361 ( 0.10%) -0.45291 43 285.08 -0.44812 ( 99.91%) -0.54087 ( 0.09%) -0.44821 44 286.23 -0.44608 ( 99.91%) -0.53968 ( 0.09%) -0.44617 45 298.68 -0.42465 ( 99.92%) -0.52706 ( 0.08%) -0.42473 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.155E+24 28536.650 169.378 180.916 ROT 0.832E+08 888.752 2.981 39.222 INT 0.129E+32 29425.402 172.359 220.139 TR 0.208E+29 1481.254 4.968 45.796 TOT 30906.6559 177.3270 265.9343 1112.6691 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.492529E-01 0.693213E+00 0.126354E+00 0.566859E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -147.417033310497 Eh :: ::.................................................:: :: total energy -147.983892301549 Eh :: :: zero point energy 0.643960063834 Eh :: :: G(RRHO) w/o ZPVE -0.077101072782 Eh :: :: G(RRHO) contrib. 0.566858991052 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -147.983892301549 Eh | | TOTAL ENTHALPY -147.290679346379 Eh | | TOTAL FREE ENERGY -147.417033310497 Eh | | GRADIENT NORM 0.000439896630 Eh/α | | HOMO-LUMO GAP 0.115572009861 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:28.313 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 27.602 sec * cpu-time: 0 d, 0 h, 5 min, 23.199 sec * ratio c/w: 11.709 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.287 sec * cpu-time: 0 d, 0 h, 0 min, 3.378 sec * ratio c/w: 11.785 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.934 sec * cpu-time: 0 d, 0 h, 1 min, 47.103 sec * ratio c/w: 11.989 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 18.063 sec * cpu-time: 0 d, 0 h, 3 min, 30.162 sec * ratio c/w: 11.635 speedup