----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:42:59.131 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111112111211111111111111111111111111111111111111111111111111111 11111111111 # atoms in fragment 1/2: 81 2 fragment masses (1/2) : 525.67 2.02 CMA distance (Bohr) : 7.467 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 185 : : # atomic orbitals 184 : : # shells 116 : : # electrons 185 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -98.9143062 -0.989143E+02 0.225E-05 1.75 0.0 T 2 -98.9143062 0.724754E-11 0.457E-05 1.75 240.2 T 3 -98.9143062 -0.579803E-11 0.308E-05 1.75 356.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6580389 -17.9061 ... ... ... ... 87 2.0000 -0.3678392 -10.0094 88 2.0000 -0.3657896 -9.9536 89 2.0000 -0.3204648 -8.7203 90 2.0000 -0.3172231 -8.6321 91 2.0000 -0.3013649 -8.2006 92 1.7993 -0.2619199 -7.1272 93 1.2007 -0.2592942 -7.0558 (HOMO) 94 -0.1950482 -5.3075 (LUMO) 95 -0.1920826 -5.2268 96 -0.1888093 -5.1378 97 -0.1759454 -4.7877 98 -0.1535850 -4.1793 ... ... ... 184 1.8956061 51.5821 ------------------------------------------------------------- HL-Gap 0.0642460 Eh 1.7482 eV Fermi-level -0.2438892 Eh -6.6366 eV SCC (total) 0 d, 0 h, 0 min, 0.085 sec SCC setup ... 0 min, 0.003 sec ( 3.841%) Dispersion ... 0 min, 0.002 sec ( 2.589%) classical contributions ... 0 min, 0.000 sec ( 0.315%) integral evaluation ... 0 min, 0.012 sec ( 14.467%) iterations ... 0 min, 0.028 sec ( 32.870%) molecular gradient ... 0 min, 0.038 sec ( 44.689%) printout ... 0 min, 0.001 sec ( 1.185%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -97.633543142221 Eh :: :: total w/o Gsasa/hb -97.604933708105 Eh :: :: gradient norm 0.080511847128 Eh/a0 :: :: HOMO-LUMO gap 1.748222795268 eV :: ::.................................................:: :: SCC energy -98.914306199742 Eh :: :: -> isotropic ES 0.058960043788 Eh :: :: -> anisotropic ES 0.035368767450 Eh :: :: -> anisotropic XC 0.064445518277 Eh :: :: -> dispersion -0.104697369426 Eh :: :: -> Gsolv -0.029575764436 Eh :: :: -> Gelec -0.000966330320 Eh :: :: -> Gsasa -0.033133313987 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.275096479885 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 249 : : ANC micro-cycles 20 : : degrees of freedom 243 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9410524983613371E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010070 0.010095 0.010187 0.010342 0.010421 0.010570 0.010766 0.010927 0.011097 0.011342 0.011685 Highest eigenvalues 1.464389 1.469363 1.471442 1.827508 1.829890 1.834773 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -98.9143062 -0.989143E+02 0.151E-05 1.75 0.0 T 2 -98.9143062 0.106724E-10 0.555E-05 1.75 197.9 T 3 -98.9143062 -0.996181E-11 0.138E-05 1.75 794.5 T SCC iter. ... 0 min, 0.022 sec gradient ... 0 min, 0.038 sec * total energy : -97.6335431 Eh change -0.1975309E-11 Eh gradient norm : 0.0805119 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3035541 α lambda -0.1464111E-01 maximum displ.: 0.0825969 α in ANC's #63, #106, #61, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -98.9901152 -0.989901E+02 0.946E-01 1.90 0.0 T 2 -98.9619879 0.281274E-01 0.320E+00 1.87 1.0 T 3 -98.9925371 -0.305492E-01 0.367E-01 1.95 1.0 T 4 -98.9920464 0.490716E-03 0.473E-01 1.93 1.0 T 5 -98.9925302 -0.483823E-03 0.290E-01 1.93 1.0 T 6 -98.9927145 -0.184362E-03 0.235E-01 1.94 1.0 T 7 -98.9928885 -0.173986E-03 0.275E-02 1.94 1.0 T 8 -98.9928760 0.125186E-04 0.654E-02 1.94 1.0 T 9 -98.9928916 -0.156164E-04 0.685E-03 1.94 1.6 T 10 -98.9928903 0.128157E-05 0.209E-02 1.94 1.0 T 11 -98.9928915 -0.110192E-05 0.110E-02 1.94 1.0 T 12 -98.9928919 -0.407858E-06 0.957E-04 1.94 11.5 T 13 -98.9928919 -0.830893E-08 0.117E-03 1.94 9.4 T 14 -98.9928919 0.591612E-09 0.133E-03 1.94 8.3 T 15 -98.9928919 -0.597420E-08 0.123E-04 1.94 89.2 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.038 sec * total energy : -97.6423245 Eh change -0.8781359E-02 Eh gradient norm : 0.0328148 Eh/α predicted -0.7996068E-02 ( -8.94%) displ. norm : 0.3424775 α lambda -0.5646555E-02 maximum displ.: 0.1069847 α in ANC's #57, #66, #63, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -99.0387253 -0.990387E+02 0.593E-01 1.93 0.0 T 2 -99.0119602 0.267651E-01 0.310E+00 1.94 1.0 T 3 -99.0396313 -0.276711E-01 0.195E-01 1.94 1.0 T 4 -99.0396865 -0.552049E-04 0.138E-01 1.97 1.0 T 5 -99.0396930 -0.654716E-05 0.123E-01 1.96 1.0 T 6 -99.0397472 -0.541810E-04 0.573E-02 1.96 1.0 T 7 -99.0397569 -0.964537E-05 0.273E-02 1.95 1.0 T 8 -99.0397601 -0.321722E-05 0.116E-02 1.96 1.0 T 9 -99.0397601 -0.569291E-07 0.613E-03 1.96 1.8 T 10 -99.0397609 -0.751119E-06 0.429E-03 1.96 2.6 T 11 -99.0397610 -0.690830E-07 0.288E-03 1.96 3.8 T 12 -99.0397610 -0.198175E-07 0.914E-04 1.96 12.0 T 13 -99.0397610 -0.992166E-08 0.726E-04 1.96 15.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.038 sec * total energy : -97.6440502 Eh change -0.1725701E-02 Eh gradient norm : 0.0216404 Eh/α predicted -0.3154726E-02 ( 82.81%) displ. norm : 0.1621260 α lambda -0.1669546E-02 maximum displ.: 0.0438888 α in ANC's #10, #6, #14, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -99.0301877 -0.990302E+02 0.290E-01 1.96 0.0 T 2 -99.0256058 0.458191E-02 0.121E+00 1.95 1.0 T 3 -99.0304143 -0.480853E-02 0.912E-02 1.98 1.0 T 4 -99.0302637 0.150593E-03 0.213E-01 1.97 1.0 T 5 -99.0304217 -0.158005E-03 0.715E-02 1.97 1.0 T 6 -99.0304364 -0.146195E-04 0.336E-02 1.97 1.0 T 7 -99.0304410 -0.462850E-05 0.152E-02 1.97 1.0 T 8 -99.0304416 -0.639127E-06 0.367E-03 1.98 3.0 T 9 -99.0304417 -0.109306E-06 0.211E-03 1.97 5.2 T 10 -99.0304418 -0.551713E-07 0.210E-03 1.97 5.2 T 11 -99.0304418 -0.220757E-07 0.111E-03 1.97 9.9 T 12 -99.0304418 -0.360424E-08 0.310E-04 1.97 35.5 T 13 -99.0304418 -0.112172E-08 0.351E-04 1.97 31.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.038 sec * total energy : -97.6450540 Eh change -0.1003786E-02 Eh gradient norm : 0.0051972 Eh/α predicted -0.8567212E-03 ( -14.65%) displ. norm : 0.2133311 α lambda -0.4827207E-03 maximum displ.: 0.0753633 α in ANC's #6, #10, #14, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -99.0243610 -0.990244E+02 0.105E-01 1.96 0.0 T 2 -99.0230444 0.131661E-02 0.562E-01 1.96 1.0 T 3 -99.0243961 -0.135176E-02 0.508E-02 1.97 1.0 T 4 -99.0243998 -0.362834E-05 0.468E-02 1.97 1.0 T 5 -99.0244023 -0.252008E-05 0.320E-02 1.97 1.0 T 6 -99.0244052 -0.288511E-05 0.833E-03 1.97 1.3 T 7 -99.0244054 -0.214913E-06 0.457E-03 1.97 2.4 T 8 -99.0244055 -0.802564E-07 0.101E-03 1.97 10.9 T 9 -99.0244055 -0.137845E-11 0.121E-03 1.97 9.1 T 10 -99.0244055 -0.475320E-08 0.495E-04 1.97 22.2 T 11 -99.0244055 -0.294365E-08 0.135E-04 1.97 81.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -97.6454440 Eh change -0.3900014E-03 Eh gradient norm : 0.0040986 Eh/α predicted -0.2523541E-03 ( -35.29%) displ. norm : 0.4869505 α lambda -0.7888514E-03 maximum displ.: 0.1800234 α in ANC's #6, #10, #9, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -99.0180635 -0.990181E+02 0.218E-01 1.96 0.0 T 2 -99.0124638 0.559971E-02 0.119E+00 1.95 1.0 T 3 -99.0182165 -0.575266E-02 0.896E-02 1.96 1.0 T 4 -99.0182238 -0.735931E-05 0.890E-02 1.97 1.0 T 5 -99.0182347 -0.108815E-04 0.622E-02 1.97 1.0 T 6 -99.0182450 -0.102994E-04 0.216E-02 1.97 1.0 T 7 -99.0182466 -0.157853E-05 0.920E-03 1.97 1.2 T 8 -99.0182469 -0.294089E-06 0.183E-03 1.97 6.0 T 9 -99.0182469 0.498292E-08 0.216E-03 1.97 5.1 T 10 -99.0182469 -0.242676E-07 0.105E-03 1.97 10.4 T 11 -99.0182469 -0.958444E-08 0.221E-04 1.97 49.6 T 12 -99.0182469 -0.876156E-09 0.133E-04 1.97 82.4 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.038 sec * total energy : -97.6460263 Eh change -0.5822742E-03 Eh gradient norm : 0.0091298 Eh/α predicted -0.4879619E-03 ( -16.20%) displ. norm : 0.4752937 α lambda -0.6035902E-03 maximum displ.: 0.1906961 α in ANC's #6, #10, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -99.0171865 -0.990172E+02 0.226E-01 1.97 0.0 T 2 -99.0110377 0.614888E-02 0.127E+00 1.95 1.0 T 3 -99.0173512 -0.631353E-02 0.798E-02 1.96 1.0 T 4 -99.0173590 -0.785677E-05 0.705E-02 1.97 1.0 T 5 -99.0173570 0.203733E-05 0.791E-02 1.97 1.0 T 6 -99.0173741 -0.171390E-04 0.200E-02 1.97 1.0 T 7 -99.0173757 -0.151266E-05 0.883E-03 1.97 1.2 T 8 -99.0173759 -0.244368E-06 0.200E-03 1.97 5.5 T 9 -99.0173759 -0.175462E-07 0.154E-03 1.97 7.1 T 10 -99.0173760 -0.580461E-07 0.479E-04 1.97 22.9 T 11 -99.0173760 -0.977025E-09 0.385E-04 1.97 28.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -97.6464952 Eh change -0.4689492E-03 Eh gradient norm : 0.0102196 Eh/α predicted -0.3699726E-03 ( -21.11%) displ. norm : 0.5042312 α lambda -0.6722272E-03 maximum displ.: 0.2152043 α in ANC's #6, #10, #9, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -99.0215429 -0.990215E+02 0.263E-01 1.98 0.0 T 2 -99.0131915 0.835141E-02 0.150E+00 1.96 1.0 T 3 -99.0217700 -0.857851E-02 0.884E-02 1.97 1.0 T 4 -99.0217856 -0.156361E-04 0.610E-02 1.97 1.0 T 5 -99.0217631 0.225111E-04 0.107E-01 1.97 1.0 T 6 -99.0217968 -0.337289E-04 0.213E-02 1.98 1.0 T 7 -99.0217986 -0.178931E-05 0.998E-03 1.97 1.1 T 8 -99.0217989 -0.287919E-06 0.264E-03 1.97 4.2 T 9 -99.0217990 -0.819357E-07 0.163E-03 1.97 6.7 T 10 -99.0217991 -0.480098E-07 0.132E-03 1.97 8.3 T 11 -99.0217991 -0.836893E-08 0.356E-04 1.97 30.8 T 12 -99.0217991 -0.498233E-09 0.123E-04 1.97 89.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.038 sec * total energy : -97.6470355 Eh change -0.5403365E-03 Eh gradient norm : 0.0073447 Eh/α predicted -0.4215728E-03 ( -21.98%) displ. norm : 0.5238271 α lambda -0.6693406E-03 maximum displ.: 0.2336324 α in ANC's #6, #10, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -99.0288929 -0.990289E+02 0.309E-01 1.99 0.0 T 2 -99.0183380 0.105549E-01 0.175E+00 1.96 1.0 T 3 -99.0291725 -0.108344E-01 0.118E-01 1.97 1.0 T 4 -99.0292135 -0.410681E-04 0.512E-02 1.98 1.0 T 5 -99.0291910 0.225666E-04 0.859E-02 1.99 1.0 T 6 -99.0292148 -0.238497E-04 0.284E-02 1.98 1.0 T 7 -99.0292189 -0.405985E-05 0.114E-02 1.98 1.0 T 8 -99.0292192 -0.333206E-06 0.374E-03 1.98 2.9 T 9 -99.0292194 -0.188778E-06 0.182E-03 1.98 6.0 T 10 -99.0292194 -0.278351E-07 0.191E-03 1.98 5.8 T 11 -99.0292194 -0.184401E-07 0.447E-04 1.98 24.5 T 12 -99.0292194 -0.134584E-08 0.151E-04 1.98 72.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.038 sec * total energy : -97.6475475 Eh change -0.5119425E-03 Eh gradient norm : 0.0047128 Eh/α predicted -0.4265027E-03 ( -16.69%) displ. norm : 0.5806905 α lambda -0.5160521E-03 maximum displ.: 0.2530927 α in ANC's #6, #9, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -99.0285161 -0.990285E+02 0.370E-01 1.99 0.0 T 2 -99.0139010 0.146151E-01 0.207E+00 1.96 1.0 T 3 -99.0289080 -0.150070E-01 0.148E-01 1.97 1.0 T 4 -99.0289712 -0.632788E-04 0.660E-02 1.98 1.0 T 5 -99.0288987 0.725032E-04 0.146E-01 1.99 1.0 T 6 -99.0289761 -0.773276E-04 0.274E-02 1.99 1.0 T 7 -99.0289799 -0.384674E-05 0.146E-02 1.98 1.0 T 8 -99.0289804 -0.537356E-06 0.497E-03 1.98 2.2 T 9 -99.0289807 -0.251811E-06 0.184E-03 1.98 6.0 T 10 -99.0289808 -0.666910E-07 0.135E-03 1.98 8.1 T 11 -99.0289808 -0.476130E-08 0.798E-04 1.98 13.7 T 12 -99.0289808 -0.294865E-08 0.248E-04 1.98 44.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.038 sec * total energy : -97.6479578 Eh change -0.4102692E-03 Eh gradient norm : 0.0056113 Eh/α predicted -0.3450334E-03 ( -15.90%) displ. norm : 0.5620596 α lambda -0.5396488E-03 maximum displ.: 0.2328065 α in ANC's #6, #5, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -99.0313460 -0.990313E+02 0.450E-01 1.98 0.0 T 2 -99.0131975 0.181485E-01 0.243E+00 1.96 1.0 T 3 -99.0318070 -0.186095E-01 0.211E-01 1.96 1.0 T 4 -99.0319362 -0.129171E-03 0.952E-02 1.97 1.0 T 5 -99.0318307 0.105457E-03 0.174E-01 1.98 1.0 T 6 -99.0319522 -0.121519E-03 0.338E-02 1.98 1.0 T 7 -99.0319571 -0.487129E-05 0.201E-02 1.97 1.0 T 8 -99.0319580 -0.913904E-06 0.770E-03 1.97 1.4 T 9 -99.0319585 -0.459437E-06 0.208E-03 1.98 5.3 T 10 -99.0319586 -0.899574E-07 0.185E-03 1.97 5.9 T 11 -99.0319586 -0.456372E-08 0.136E-03 1.98 8.0 T 12 -99.0319586 -0.631266E-08 0.533E-04 1.98 20.6 T 13 -99.0319586 -0.888136E-09 0.248E-04 1.98 44.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.038 sec * total energy : -97.6483684 Eh change -0.4106535E-03 Eh gradient norm : 0.0068132 Eh/α predicted -0.3550742E-03 ( -13.53%) displ. norm : 0.6136191 α lambda -0.4983934E-03 maximum displ.: 0.2306465 α in ANC's #8, #6, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -99.0262408 -0.990262E+02 0.509E-01 1.96 0.0 T 2 -99.0054964 0.207445E-01 0.256E+00 1.95 1.0 T 3 -99.0267594 -0.212630E-01 0.289E-01 1.94 1.0 T 4 -99.0270022 -0.242783E-03 0.138E-01 1.95 1.0 T 5 -99.0269544 0.478233E-04 0.152E-01 1.96 1.0 T 6 -99.0270434 -0.890487E-04 0.419E-02 1.96 1.0 T 7 -99.0270511 -0.771338E-05 0.300E-02 1.96 1.0 T 8 -99.0270529 -0.174663E-05 0.129E-02 1.95 1.0 T 9 -99.0270538 -0.931818E-06 0.340E-03 1.96 3.2 T 10 -99.0270540 -0.157195E-06 0.407E-03 1.96 2.7 T 11 -99.0270540 -0.611563E-07 0.270E-03 1.96 4.1 T 12 -99.0270540 -0.179606E-07 0.120E-03 1.96 9.2 T 13 -99.0270540 -0.440350E-08 0.490E-04 1.96 22.4 T 14 -99.0270540 -0.428528E-09 0.452E-04 1.96 24.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -97.6487545 Eh change -0.3860727E-03 Eh gradient norm : 0.0073191 Eh/α predicted -0.3430277E-03 ( -11.15%) displ. norm : 0.5104160 α lambda -0.6651975E-03 maximum displ.: 0.2171599 α in ANC's #4, #8, #15, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -99.0273636 -0.990274E+02 0.519E-01 1.93 0.0 T 2 -99.0145372 0.128264E-01 0.217E+00 1.94 1.0 T 3 -99.0278354 -0.132981E-01 0.269E-01 1.90 1.0 T 4 -99.0280786 -0.243184E-03 0.108E-01 1.92 1.0 T 5 -99.0280493 0.292238E-04 0.123E-01 1.93 1.0 T 6 -99.0281004 -0.510781E-04 0.494E-02 1.93 1.0 T 7 -99.0281082 -0.776669E-05 0.326E-02 1.92 1.0 T 8 -99.0281104 -0.220808E-05 0.135E-02 1.92 1.0 T 9 -99.0281113 -0.896088E-06 0.400E-03 1.93 2.7 T 10 -99.0281114 -0.112844E-06 0.374E-03 1.93 2.9 T 11 -99.0281115 -0.979470E-07 0.298E-03 1.92 3.7 T 12 -99.0281115 -0.229647E-07 0.142E-03 1.92 7.7 T 13 -99.0281115 -0.709535E-08 0.536E-04 1.92 20.5 T 14 -99.0281115 -0.570338E-09 0.456E-04 1.92 24.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.038 sec * total energy : -97.6492210 Eh change -0.4664678E-03 Eh gradient norm : 0.0070543 Eh/α predicted -0.4192493E-03 ( -10.12%) displ. norm : 0.4946783 α lambda -0.5972612E-03 maximum displ.: 0.2226598 α in ANC's #4, #8, #15, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -99.0228976 -0.990229E+02 0.394E-01 1.91 0.0 T 2 -99.0196770 0.322056E-02 0.113E+00 1.88 1.0 T 3 -99.0232045 -0.352752E-02 0.222E-01 1.87 1.0 T 4 -99.0233555 -0.150976E-03 0.993E-02 1.88 1.0 T 5 -99.0233506 0.494508E-05 0.920E-02 1.89 1.0 T 6 -99.0233735 -0.229666E-04 0.385E-02 1.89 1.0 T 7 -99.0233838 -0.102244E-04 0.229E-02 1.89 1.0 T 8 -99.0233850 -0.122429E-05 0.948E-03 1.89 1.2 T 9 -99.0233852 -0.182417E-06 0.354E-03 1.89 3.1 T 10 -99.0233854 -0.265093E-06 0.295E-03 1.89 3.7 T 11 -99.0233855 -0.509320E-07 0.181E-03 1.89 6.1 T 12 -99.0233855 -0.114560E-07 0.525E-04 1.89 20.9 T 13 -99.0233855 -0.197872E-08 0.456E-04 1.89 24.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.038 sec * total energy : -97.6495843 Eh change -0.3633723E-03 Eh gradient norm : 0.0088446 Eh/α predicted -0.3717111E-03 ( 2.29%) displ. norm : 0.4222726 α lambda -0.7380420E-03 maximum displ.: 0.1824557 α in ANC's #4, #6, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -99.0262731 -0.990263E+02 0.232E-01 1.87 0.0 T 2 -99.0243069 0.196626E-02 0.825E-01 1.87 1.0 T 3 -99.0262922 -0.198532E-02 0.196E-01 1.87 1.0 T 4 -99.0264250 -0.132809E-03 0.327E-02 1.87 1.0 T 5 -99.0264199 0.508663E-05 0.406E-02 1.88 1.0 T 6 -99.0264262 -0.632442E-05 0.141E-02 1.87 1.0 T 7 -99.0264272 -0.100211E-05 0.565E-03 1.87 1.9 T 8 -99.0264274 -0.127602E-06 0.287E-03 1.87 3.8 T 9 -99.0264274 -0.153247E-07 0.146E-03 1.87 7.5 T 10 -99.0264274 -0.393103E-07 0.765E-04 1.87 14.3 T 11 -99.0264274 -0.243625E-08 0.556E-04 1.87 19.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -97.6500050 Eh change -0.4207141E-03 Eh gradient norm : 0.0096564 Eh/α predicted -0.4348253E-03 ( 3.35%) displ. norm : 0.2720304 α lambda -0.4250523E-03 maximum displ.: 0.1346304 α in ANC's #4, #8, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -99.0278406 -0.990278E+02 0.103E-01 1.88 0.0 T 2 -99.0277442 0.964021E-04 0.233E-01 1.85 1.0 T 3 -99.0278589 -0.114686E-03 0.802E-02 1.86 1.0 T 4 -99.0278821 -0.231884E-04 0.247E-02 1.86 1.0 T 5 -99.0278815 0.562032E-06 0.187E-02 1.87 1.0 T 6 -99.0278835 -0.204560E-05 0.804E-03 1.86 1.4 T 7 -99.0278840 -0.472537E-06 0.270E-03 1.86 4.1 T 8 -99.0278841 -0.779071E-07 0.206E-03 1.86 5.3 T 9 -99.0278841 0.139459E-07 0.118E-03 1.86 9.3 T 10 -99.0278841 -0.306493E-07 0.389E-04 1.86 28.2 T 11 -99.0278841 -0.999975E-09 0.347E-04 1.86 31.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -97.6502983 Eh change -0.2932345E-03 Eh gradient norm : 0.0070814 Eh/α predicted -0.2282552E-03 ( -22.16%) displ. norm : 0.3492516 α lambda -0.5021881E-03 maximum displ.: 0.1686429 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -99.0318578 -0.990319E+02 0.116E-01 1.87 0.0 T 2 -99.0309834 0.874346E-03 0.488E-01 1.86 1.0 T 3 -99.0319055 -0.922079E-03 0.465E-02 1.86 1.0 T 4 -99.0319096 -0.407305E-05 0.266E-02 1.87 1.0 T 5 -99.0319111 -0.150443E-05 0.556E-03 1.87 2.0 T 6 -99.0319112 -0.140589E-06 0.571E-03 1.87 1.9 T 7 -99.0319113 -0.129228E-06 0.186E-03 1.87 5.9 T 8 -99.0319114 -0.291854E-07 0.102E-03 1.87 10.7 T 9 -99.0319114 0.241860E-08 0.776E-04 1.87 14.1 T 10 -99.0319114 -0.685982E-08 0.304E-04 1.87 36.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.038 sec * total energy : -97.6505213 Eh change -0.2229784E-03 Eh gradient norm : 0.0085642 Eh/α predicted -0.2817221E-03 ( 26.35%) displ. norm : 0.2895828 α lambda -0.3454431E-03 maximum displ.: 0.1564892 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -99.0315479 -0.990315E+02 0.123E-01 1.86 0.0 T 2 -99.0311898 0.358138E-03 0.367E-01 1.84 1.0 T 3 -99.0315636 -0.373850E-03 0.966E-02 1.84 1.0 T 4 -99.0315973 -0.336159E-04 0.214E-02 1.85 1.0 T 5 -99.0315957 0.154725E-05 0.176E-02 1.85 1.0 T 6 -99.0315983 -0.255534E-05 0.677E-03 1.85 1.6 T 7 -99.0315985 -0.276305E-06 0.178E-03 1.85 6.2 T 8 -99.0315986 -0.490022E-07 0.148E-03 1.85 7.4 T 9 -99.0315986 -0.598304E-08 0.110E-03 1.85 10.0 T 10 -99.0315986 -0.165887E-07 0.370E-04 1.85 29.7 T 11 -99.0315986 -0.841922E-09 0.192E-04 1.85 57.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -97.6507312 Eh change -0.2099357E-03 Eh gradient norm : 0.0067750 Eh/α predicted -0.1872073E-03 ( -10.83%) displ. norm : 0.2840834 α lambda -0.2677189E-03 maximum displ.: 0.1561051 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -99.0306216 -0.990306E+02 0.125E-01 1.83 0.0 T 2 -99.0300988 0.522794E-03 0.421E-01 1.82 1.0 T 3 -99.0306539 -0.555082E-03 0.702E-02 1.83 1.0 T 4 -99.0306702 -0.162508E-04 0.192E-02 1.83 1.0 T 5 -99.0306696 0.629903E-06 0.134E-02 1.83 1.0 T 6 -99.0306710 -0.148076E-05 0.552E-03 1.83 2.0 T 7 -99.0306711 -0.630271E-07 0.138E-03 1.83 8.0 T 8 -99.0306712 -0.627884E-07 0.936E-04 1.83 11.7 T 9 -99.0306712 -0.308816E-08 0.666E-04 1.83 16.5 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.038 sec * total energy : -97.6509238 Eh change -0.1926316E-03 Eh gradient norm : 0.0049177 Eh/α predicted -0.1446669E-03 ( -24.90%) displ. norm : 0.3739290 α lambda -0.3139937E-03 maximum displ.: 0.1826940 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -99.0303920 -0.990304E+02 0.117E-01 1.82 0.0 T 2 -99.0297600 0.632073E-03 0.438E-01 1.83 1.0 T 3 -99.0304386 -0.678645E-03 0.386E-02 1.83 1.0 T 4 -99.0304413 -0.273524E-05 0.245E-02 1.83 1.0 T 5 -99.0304422 -0.865630E-06 0.695E-03 1.83 1.6 T 6 -99.0304427 -0.514967E-06 0.304E-03 1.83 3.6 T 7 -99.0304428 -0.786597E-07 0.131E-03 1.83 8.4 T 8 -99.0304428 -0.121571E-07 0.484E-04 1.83 22.7 T 9 -99.0304428 -0.323570E-08 0.447E-04 1.83 24.6 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.038 sec * total energy : -97.6511464 Eh change -0.2226252E-03 Eh gradient norm : 0.0056581 Eh/α predicted -0.1789538E-03 ( -19.62%) displ. norm : 0.3881121 α lambda -0.2196227E-03 maximum displ.: 0.1989318 α in ANC's #4, #8, #3, ... * RMSD in coord.: 0.5983583 α energy gain -0.1760330E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8830848818840522E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010068 0.010110 0.010215 0.010404 0.010588 0.010646 0.010828 0.011062 0.011290 0.011567 0.011764 Highest eigenvalues 1.527551 1.534679 1.554142 1.917407 1.920268 1.927811 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -99.0294214 -0.990294E+02 0.103E-01 1.82 0.0 T 2 -99.0290997 0.321716E-03 0.324E-01 1.82 1.0 T 3 -99.0294470 -0.347310E-03 0.556E-02 1.82 1.0 T 4 -99.0294552 -0.821066E-05 0.240E-02 1.82 1.0 T 5 -99.0294550 0.200476E-06 0.139E-02 1.82 1.0 T 6 -99.0294564 -0.138953E-05 0.534E-03 1.82 2.1 T 7 -99.0294565 -0.961096E-07 0.122E-03 1.82 9.0 T 8 -99.0294566 -0.377333E-07 0.585E-04 1.82 18.8 T 9 -99.0294566 -0.573075E-08 0.519E-04 1.82 21.2 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.038 sec * total energy : -97.6513004 Eh change -0.1539757E-03 Eh gradient norm : 0.0054240 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0532280 α lambda -0.6763310E-04 maximum displ.: 0.0202242 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -99.0309057 -0.990309E+02 0.124E-02 1.83 0.0 T 2 -99.0309057 0.603336E-07 0.137E-02 1.82 1.0 T 3 -99.0309062 -0.471500E-06 0.733E-03 1.82 1.5 T 4 -99.0309059 0.306636E-06 0.965E-03 1.82 1.1 T 5 -99.0309062 -0.355739E-06 0.350E-03 1.82 3.1 T 6 -99.0309063 -0.816618E-07 0.974E-04 1.82 11.3 T 7 -99.0309063 -0.302911E-08 0.297E-04 1.82 36.9 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.038 sec * total energy : -97.6513576 Eh change -0.5713769E-04 Eh gradient norm : 0.0024778 Eh/α predicted -0.3623717E-04 ( -36.58%) displ. norm : 0.1499773 α lambda -0.1159013E-03 maximum displ.: 0.0614331 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -99.0327444 -0.990327E+02 0.255E-02 1.83 0.0 T 2 -99.0327390 0.532377E-05 0.489E-02 1.83 1.0 T 3 -99.0327454 -0.637224E-05 0.179E-02 1.83 1.0 T 4 -99.0327450 0.368371E-06 0.158E-02 1.83 1.0 T 5 -99.0327460 -0.101427E-05 0.383E-03 1.83 2.9 T 6 -99.0327462 -0.165685E-06 0.100E-03 1.83 10.9 T 7 -99.0327462 -0.244030E-07 0.665E-04 1.83 16.5 T 8 -99.0327462 0.304965E-10 0.396E-04 1.83 27.7 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -97.6514329 Eh change -0.7532867E-04 Eh gradient norm : 0.0034054 Eh/α predicted -0.5925520E-04 ( -21.34%) displ. norm : 0.1516936 α lambda -0.6908096E-04 maximum displ.: 0.0649876 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -99.0326238 -0.990326E+02 0.258E-02 1.83 0.0 T 2 -99.0326207 0.309821E-05 0.349E-02 1.83 1.0 T 3 -99.0326234 -0.261808E-05 0.243E-02 1.83 1.0 T 4 -99.0326240 -0.645417E-06 0.220E-02 1.83 1.0 T 5 -99.0326250 -0.998770E-06 0.387E-03 1.83 2.8 T 6 -99.0326252 -0.149581E-06 0.188E-03 1.83 5.9 T 7 -99.0326252 -0.109093E-07 0.532E-04 1.83 20.6 T 8 -99.0326252 -0.302815E-08 0.335E-04 1.83 32.8 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -97.6514865 Eh change -0.5362220E-04 Eh gradient norm : 0.0047206 Eh/α predicted -0.3534116E-04 ( -34.09%) displ. norm : 0.2417426 α lambda -0.9941891E-04 maximum displ.: 0.1078708 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -99.0315797 -0.990316E+02 0.362E-02 1.83 0.0 T 2 -99.0315724 0.732867E-05 0.547E-02 1.83 1.0 T 3 -99.0315791 -0.676415E-05 0.323E-02 1.83 1.0 T 4 -99.0315794 -0.288368E-06 0.287E-02 1.83 1.0 T 5 -99.0315817 -0.230201E-05 0.325E-03 1.83 3.4 T 6 -99.0315819 -0.183617E-06 0.197E-03 1.83 5.6 T 7 -99.0315819 -0.200097E-07 0.621E-04 1.83 17.7 T 8 -99.0315819 -0.264730E-08 0.329E-04 1.83 33.4 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -97.6515637 Eh change -0.7723206E-04 Eh gradient norm : 0.0046384 Eh/α predicted -0.5262121E-04 ( -31.87%) displ. norm : 0.2547183 α lambda -0.9210082E-04 maximum displ.: 0.1212683 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -99.0303809 -0.990304E+02 0.365E-02 1.83 0.0 T 2 -99.0303788 0.218689E-05 0.379E-02 1.83 1.0 T 3 -99.0303790 -0.227014E-06 0.367E-02 1.83 1.0 T 4 -99.0303792 -0.179313E-06 0.365E-02 1.83 1.0 T 5 -99.0303829 -0.375229E-05 0.356E-03 1.83 3.1 T 6 -99.0303831 -0.195661E-06 0.253E-03 1.83 4.3 T 7 -99.0303831 -0.250113E-07 0.659E-04 1.83 16.7 T 8 -99.0303831 -0.397183E-08 0.331E-04 1.83 33.1 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.038 sec * total energy : -97.6516305 Eh change -0.6679454E-04 Eh gradient norm : 0.0027618 Eh/α predicted -0.4904149E-04 ( -26.58%) displ. norm : 0.1824081 α lambda -0.5314166E-04 maximum displ.: 0.0948430 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -99.0303676 -0.990304E+02 0.244E-02 1.83 0.0 T 2 -99.0303676 -0.876188E-07 0.202E-02 1.83 1.0 T 3 -99.0303673 0.373184E-06 0.219E-02 1.83 1.0 T 4 -99.0303671 0.141981E-06 0.200E-02 1.83 1.0 T 5 -99.0303685 -0.138788E-05 0.330E-03 1.83 3.3 T 6 -99.0303686 -0.115357E-06 0.134E-03 1.83 8.2 T 7 -99.0303686 -0.110291E-07 0.469E-04 1.83 23.4 T 8 -99.0303686 -0.162586E-08 0.235E-04 1.83 46.8 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.038 sec * total energy : -97.6516703 Eh change -0.3978632E-04 Eh gradient norm : 0.0014822 Eh/α predicted -0.2745606E-04 ( -30.99%) displ. norm : 0.2215643 α lambda -0.4008612E-04 maximum displ.: 0.1225870 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -99.0311707 -0.990312E+02 0.309E-02 1.83 0.0 T 2 -99.0311646 0.612231E-05 0.528E-02 1.82 1.0 T 3 -99.0311712 -0.662301E-05 0.236E-02 1.82 1.0 T 4 -99.0311703 0.904795E-06 0.258E-02 1.83 1.0 T 5 -99.0311725 -0.221373E-05 0.322E-03 1.83 3.4 T 6 -99.0311727 -0.142034E-06 0.201E-03 1.83 5.4 T 7 -99.0311727 -0.161794E-07 0.556E-04 1.83 19.7 T 8 -99.0311727 -0.180722E-08 0.316E-04 1.83 34.7 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -97.6517115 Eh change -0.4118489E-04 Eh gradient norm : 0.0025502 Eh/α predicted -0.2048266E-04 ( -50.27%) displ. norm : 0.1143979 α lambda -0.3123000E-04 maximum displ.: 0.0653636 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -99.0315058 -0.990315E+02 0.159E-02 1.83 0.0 T 2 -99.0315034 0.238688E-05 0.302E-02 1.83 1.0 T 3 -99.0315059 -0.256302E-05 0.116E-02 1.83 1.0 T 4 -99.0315058 0.912801E-07 0.121E-02 1.83 1.0 T 5 -99.0315062 -0.392814E-06 0.191E-03 1.83 5.8 T 6 -99.0315063 -0.373958E-07 0.106E-03 1.83 10.3 T 7 -99.0315063 -0.449489E-08 0.244E-04 1.83 44.9 T 8 -99.0315063 -0.294477E-09 0.149E-04 1.83 73.7 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -97.6517385 Eh change -0.2695998E-04 Eh gradient norm : 0.0024787 Eh/α predicted -0.1581983E-04 ( -41.32%) displ. norm : 0.2233777 α lambda -0.6492752E-04 maximum displ.: 0.1254909 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -99.0320329 -0.990320E+02 0.345E-02 1.82 0.0 T 2 -99.0320192 0.136300E-04 0.740E-02 1.82 1.0 T 3 -99.0320340 -0.147743E-04 0.230E-02 1.82 1.0 T 4 -99.0320339 0.947836E-07 0.220E-02 1.82 1.0 T 5 -99.0320352 -0.129107E-05 0.550E-03 1.82 2.0 T 6 -99.0320355 -0.256440E-06 0.198E-03 1.82 5.5 T 7 -99.0320355 -0.165376E-07 0.453E-04 1.82 24.2 T 8 -99.0320355 -0.179672E-08 0.379E-04 1.82 28.9 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -97.6517885 Eh change -0.5004576E-04 Eh gradient norm : 0.0019997 Eh/α predicted -0.3408764E-04 ( -31.89%) displ. norm : 0.3748289 α lambda -0.5170119E-04 maximum displ.: 0.2147817 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -99.0315201 -0.990315E+02 0.514E-02 1.82 0.0 T 2 -99.0315044 0.157194E-04 0.839E-02 1.82 1.0 T 3 -99.0315214 -0.170314E-04 0.373E-02 1.82 1.0 T 4 -99.0315187 0.268292E-05 0.435E-02 1.82 1.0 T 5 -99.0315244 -0.573356E-05 0.801E-03 1.82 1.4 T 6 -99.0315250 -0.503320E-06 0.299E-03 1.82 3.7 T 7 -99.0315250 -0.359863E-07 0.807E-04 1.82 13.6 T 8 -99.0315250 -0.729099E-08 0.586E-04 1.82 18.7 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.038 sec * total energy : -97.6518384 Eh change -0.4984919E-04 Eh gradient norm : 0.0019223 Eh/α predicted -0.2747008E-04 ( -44.89%) displ. norm : 0.1904155 α lambda -0.2435383E-04 maximum displ.: 0.1129056 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -99.0314753 -0.990315E+02 0.247E-02 1.82 0.0 T 2 -99.0314730 0.231764E-05 0.322E-02 1.82 1.0 T 3 -99.0314759 -0.289608E-05 0.142E-02 1.82 1.0 T 4 -99.0314743 0.155933E-05 0.245E-02 1.82 1.0 T 5 -99.0314762 -0.187667E-05 0.416E-03 1.82 2.6 T 6 -99.0314763 -0.104845E-06 0.121E-03 1.82 9.1 T 7 -99.0314763 -0.527299E-08 0.435E-04 1.82 25.2 T 8 -99.0314763 -0.298938E-08 0.273E-04 1.82 40.2 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.038 sec * total energy : -97.6518679 Eh change -0.2948919E-04 Eh gradient norm : 0.0012955 Eh/α predicted -0.1237418E-04 ( -58.04%) displ. norm : 0.2462686 α lambda -0.3187265E-04 maximum displ.: 0.1442532 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -99.0314274 -0.990314E+02 0.294E-02 1.81 0.0 T 2 -99.0314232 0.419842E-05 0.403E-02 1.81 1.0 T 3 -99.0314272 -0.399104E-05 0.234E-02 1.81 1.0 T 4 -99.0314258 0.144293E-05 0.287E-02 1.81 1.0 T 5 -99.0314285 -0.273102E-05 0.312E-03 1.81 3.5 T 6 -99.0314286 -0.693963E-07 0.120E-03 1.81 9.2 T 7 -99.0314286 -0.548077E-08 0.505E-04 1.81 21.8 T 8 -99.0314286 -0.253775E-08 0.330E-04 1.81 33.3 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -97.6519008 Eh change -0.3292831E-04 Eh gradient norm : 0.0012876 Eh/α predicted -0.1636884E-04 ( -50.29%) displ. norm : 0.2167754 α lambda -0.1973384E-04 maximum displ.: 0.1261020 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -99.0309820 -0.990310E+02 0.237E-02 1.81 0.0 T 2 -99.0309813 0.773722E-06 0.216E-02 1.81 1.0 T 3 -99.0309808 0.478102E-06 0.237E-02 1.81 1.0 T 4 -99.0309807 0.950709E-07 0.221E-02 1.81 1.0 T 5 -99.0309825 -0.178775E-05 0.189E-03 1.81 5.8 T 6 -99.0309825 -0.271496E-07 0.103E-03 1.81 10.7 T 7 -99.0309825 -0.387769E-08 0.388E-04 1.81 28.3 T 8 -99.0309825 -0.445581E-09 0.205E-04 1.81 53.7 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.039 sec * total energy : -97.6519193 Eh change -0.1852184E-04 Eh gradient norm : 0.0015592 Eh/α predicted -0.1007726E-04 ( -45.59%) displ. norm : 0.1933897 α lambda -0.1612566E-04 maximum displ.: 0.1123165 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -99.0309748 -0.990310E+02 0.211E-02 1.81 0.0 T 2 -99.0309746 0.173540E-06 0.179E-02 1.81 1.0 T 3 -99.0309745 0.645558E-07 0.167E-02 1.81 1.0 T 4 -99.0309740 0.545515E-06 0.191E-02 1.81 1.0 T 5 -99.0309752 -0.116254E-05 0.199E-03 1.81 5.5 T 6 -99.0309752 -0.362145E-07 0.804E-04 1.81 13.7 T 7 -99.0309752 -0.293844E-08 0.364E-04 1.81 30.1 T SCC iter. ... 0 min, 0.047 sec gradient ... 0 min, 0.038 sec * total energy : -97.6519343 Eh change -0.1502370E-04 Eh gradient norm : 0.0012965 Eh/α predicted -0.8201347E-05 ( -45.41%) displ. norm : 0.1708312 α lambda -0.1391027E-04 maximum displ.: 0.0979112 α in ANC's #4, #5, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -99.0313096 -0.990313E+02 0.221E-02 1.81 0.0 T 2 -99.0313084 0.123343E-05 0.276E-02 1.81 1.0 T 3 -99.0313097 -0.124772E-05 0.163E-02 1.81 1.0 T 4 -99.0313089 0.708101E-06 0.214E-02 1.81 1.0 T 5 -99.0313102 -0.126519E-05 0.364E-03 1.81 3.0 T 6 -99.0313103 -0.770090E-07 0.124E-03 1.81 8.9 T 7 -99.0313103 -0.670853E-08 0.331E-04 1.81 33.2 T 8 -99.0313103 0.303558E-09 0.288E-04 1.81 38.1 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -97.6519475 Eh change -0.1319920E-04 Eh gradient norm : 0.0009793 Eh/α predicted -0.7046699E-05 ( -46.61%) displ. norm : 0.1161740 α lambda -0.8171981E-05 maximum displ.: 0.0637444 α in ANC's #4, #5, #9, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -99.0313474 -0.990313E+02 0.185E-02 1.81 0.0 T 2 -99.0313457 0.162836E-05 0.287E-02 1.81 1.0 T 3 -99.0313478 -0.209965E-05 0.109E-02 1.81 1.0 T 4 -99.0313475 0.360364E-06 0.148E-02 1.81 1.0 T 5 -99.0313480 -0.539577E-06 0.416E-03 1.81 2.6 T 6 -99.0313481 -0.103348E-06 0.125E-03 1.81 8.8 T 7 -99.0313481 -0.740791E-08 0.260E-04 1.81 42.2 T 8 -99.0313481 -0.114625E-09 0.220E-04 1.81 49.9 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -97.6519555 Eh change -0.7988307E-05 Eh gradient norm : 0.0007122 Eh/α predicted -0.4112976E-05 ( -48.51%) displ. norm : 0.0787835 α lambda -0.4753076E-05 maximum displ.: 0.0394942 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -99.0315854 -0.990316E+02 0.141E-02 1.81 0.0 T 2 -99.0315844 0.956950E-06 0.225E-02 1.81 1.0 T 3 -99.0315858 -0.134166E-05 0.683E-03 1.81 1.6 T 4 -99.0315854 0.327347E-06 0.114E-02 1.81 1.0 T 5 -99.0315858 -0.372579E-06 0.332E-03 1.81 3.3 T 6 -99.0315859 -0.592440E-07 0.100E-03 1.81 11.0 T 7 -99.0315859 -0.447716E-08 0.256E-04 1.81 42.8 T 8 -99.0315859 -0.119513E-09 0.167E-04 1.81 65.6 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -97.6519606 Eh change -0.5106002E-05 Eh gradient norm : 0.0007371 Eh/α predicted -0.2386669E-05 ( -53.26%) displ. norm : 0.0958756 α lambda -0.5375441E-05 maximum displ.: 0.0455240 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -99.0315663 -0.990316E+02 0.193E-02 1.81 0.0 T 2 -99.0315638 0.255326E-05 0.344E-02 1.81 1.0 T 3 -99.0315669 -0.318793E-05 0.114E-02 1.81 1.0 T 4 -99.0315668 0.134940E-06 0.127E-02 1.81 1.0 T 5 -99.0315672 -0.356190E-06 0.429E-03 1.81 2.6 T 6 -99.0315673 -0.125943E-06 0.129E-03 1.81 8.5 T 7 -99.0315673 -0.808323E-08 0.286E-04 1.81 38.4 T 8 -99.0315673 -0.944809E-09 0.167E-04 1.81 65.7 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -97.6519659 Eh change -0.5316297E-05 Eh gradient norm : 0.0006269 Eh/α predicted -0.2701426E-05 ( -49.19%) displ. norm : 0.0965707 α lambda 0.6650312E-06 maximum displ.: 0.0458574 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -99.0314502 -0.990315E+02 0.194E-02 1.81 0.0 T 2 -99.0314476 0.253019E-05 0.344E-02 1.81 1.0 T 3 -99.0314508 -0.319145E-05 0.113E-02 1.81 1.0 T 4 -99.0314506 0.165267E-06 0.130E-02 1.81 1.0 T 5 -99.0314510 -0.376894E-06 0.437E-03 1.81 2.5 T 6 -99.0314512 -0.130084E-06 0.130E-03 1.81 8.4 T 7 -99.0314512 -0.832398E-08 0.285E-04 1.81 38.5 T 8 -99.0314512 -0.933625E-09 0.166E-04 1.81 66.1 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.038 sec * total energy : -97.6519657 Eh change 0.2573598E-06 Eh gradient norm : 0.0010766 Eh/α predicted 0.3338230E-06 ( 29.71%) displ. norm : 0.0227523 α lambda -0.5822674E-05 maximum displ.: 0.0100694 α in ANC's #16, #35, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -99.0315691 -0.990316E+02 0.723E-03 1.81 0.0 T 2 -99.0315681 0.101690E-05 0.187E-02 1.81 1.0 T 3 -99.0315692 -0.111289E-05 0.335E-03 1.81 3.3 T 4 -99.0315691 0.281856E-07 0.374E-03 1.81 2.9 T 5 -99.0315692 -0.423053E-07 0.760E-04 1.81 14.4 T 6 -99.0315692 -0.506833E-08 0.216E-04 1.81 50.7 T SCC iter. ... 0 min, 0.041 sec gradient ... 0 min, 0.038 sec * total energy : -97.6519698 Eh change -0.4156898E-05 Eh gradient norm : 0.0009030 Eh/α predicted -0.2915723E-05 ( -29.86%) displ. norm : 0.0227940 α lambda -0.3463640E-05 maximum displ.: 0.0100095 α in ANC's #16, #32, #11, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 41 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0184267 Eh -11.5629 kcal/mol total RMSD : 0.7921265 a0 0.4192 Å total power (kW/mol): -1.1799824 (step) -9.4430 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.123 sec optimizer setup ... 0 min, 0.001 sec ( 0.025%) model hessian ... 0 min, 0.388 sec ( 7.579%) ANC generation ... 0 min, 0.014 sec ( 0.266%) coordinate transformation ... 0 min, 0.001 sec ( 0.028%) single point calculation ... 0 min, 4.670 sec ( 91.146%) optimization log ... 0 min, 0.016 sec ( 0.313%) hessian update ... 0 min, 0.002 sec ( 0.037%) rational function ... 0 min, 0.020 sec ( 0.393%) ================ final structure: ================ 83 xtb: 6.5.1 (b24c23e) N -3.69131513237567 -3.52668469717524 2.10066317913611 C -3.37911068957121 -4.26093367890335 0.89263237079481 C -2.81151239820258 -5.64057789871838 1.23403535112288 N -3.58179339210960 -6.23141008691802 2.31983639457752 C -4.85207194933046 -6.77570451032446 1.83499931599732 C -5.90074125486488 -6.83400023172290 2.96622252549672 N -5.75636363548906 -5.66824552621578 3.79065527125324 Mo -4.08326871317820 -4.69893266810987 3.65983854416986 N -2.42586657454383 -5.31602026402043 4.53859603231059 C -1.81368968217912 -6.49784122299752 3.97183475534016 C -2.82381272747424 -7.21611725885019 3.07872479197598 H -1.48286639286933 -7.20586609748449 4.74742822367163 H -0.91555981051118 -6.23894314009460 3.37973711294501 H -3.53639539790243 -7.73887354179024 3.71932787949197 H -2.32644458357250 -7.94427253156964 2.42054374843106 H -6.89710977557552 -6.92072055992711 2.50876466406088 H -5.74526278830841 -7.75078910959753 3.56235120205304 H -5.22644969356023 -6.08787551807618 1.07323441129389 H -4.70578454922979 -7.76550831546744 1.37722810659850 H -2.62866536919622 -3.74908006932488 0.27377533586733 H -4.27809834147373 -4.37569579498139 0.25646491314577 H -1.78986601189808 -5.49970093794896 1.59543450316180 H -2.79295229092903 -6.29139280593552 0.34657822230347 C -1.71191881317616 0.56422493679154 1.07613231751110 C -1.72125398456485 -0.25902022597038 2.11632003060656 C -1.33337245520994 0.21152746337550 3.48788990902854 C -2.05091783018955 -1.71732412054409 1.98374412484921 C -3.57396805912007 -2.09024387547939 1.95039701312398 C -4.22053149744320 -1.57040101939742 0.65019001730209 C -4.29023941162091 -1.37596891875196 3.10068219710827 C -7.49224720365945 -7.12987985298264 6.30381543264328 C -7.98243637630246 -5.92353280173857 6.06163513951988 C -8.50612633953679 -5.04688971193642 7.16165075387830 C -8.12196452702713 -5.38487288512361 4.66471431735719 C -6.83638765191172 -4.75837553555712 4.04438506416874 C -7.25720634405015 -4.04422571841286 2.73834547089157 C -6.18255762006959 -3.73330425139627 4.99136363438899 C -3.47667907317776 -5.12840354810043 8.64521697414072 C -3.12293401609386 -5.75602767099577 7.53108911956154 C -4.06642849536158 -6.64044006864404 6.78278964485111 C -1.75149714052217 -5.61335003940164 6.94293664093359 C -1.69639356488670 -4.74081373280804 5.64365919673983 C -0.20495139983526 -4.52829036985361 5.29595308095290 C -2.29048236518595 -3.36758635506284 5.97063176344344 H -1.47138839561814 1.61006433619426 1.17982648334645 H -1.93920814841097 0.23010558669789 0.07796565918134 H -2.08104179839339 -0.06794113930918 4.22624765330956 H -1.20171581998371 1.29106911283609 3.50851133730729 H -0.39188288193355 -0.25593860143254 3.77984975499961 H -1.62429601307382 -2.27045133867511 2.82509943484168 H -1.59653856077993 -2.09974370057209 1.06670399618058 H -4.24057640027471 -0.48384182312776 0.65922422615434 H -5.24496724642558 -1.93263213413262 0.57900731716706 H -3.68066934615844 -1.89155141344522 -0.23682509976207 H -5.35525229212441 -1.59494378214888 3.06648689611963 H -3.88953845177669 -1.68978315136260 4.06226177102761 H -4.16220701498313 -0.30105193138378 2.99736528788039 H -7.15028590377090 -7.77418728036367 5.51250900387019 H -7.41194232113363 -7.52320203056205 7.30435712589130 H -9.59347575226661 -4.98830614292464 7.09284438978015 H -8.11724342560269 -4.03444161331046 7.07913262629980 H -8.24684353655432 -5.44748361900571 8.13872428177308 H -8.44325391174025 -6.19228682484360 4.00174902145220 H -8.89733896183969 -4.61604008642415 4.65627277624028 H -7.75934245316379 -4.73926839156998 2.06597271420435 H -6.35589442953114 -3.66980882571902 2.24717074470928 H -7.93571706049621 -3.21607816722791 2.93734722614975 H -6.75750843509058 -2.81039070146069 5.06130354572091 H -6.05707825139767 -4.16849669141877 5.98191411863520 H -5.17181235982731 -3.48297094531261 4.55730978418656 H -4.46263963622748 -5.23346215751460 9.06795218653316 H -2.79823716581801 -4.48580655058081 9.18198878999765 H -4.24499489532873 -6.21807718235249 5.78605838648515 H -3.63541065240376 -7.63328342704412 6.65330621753850 H -5.01638877057305 -6.73447947077121 7.30188250063825 H -1.08718588032348 -5.15011549806012 7.67493079769944 H -1.35371112894843 -6.60502453245703 6.71438915301079 H 0.33303881861456 -5.47230625746325 5.24896584959157 H 0.27119601230636 -3.90469703524584 6.04894668025673 H -0.12298477570104 -4.02936728034545 4.33094813391323 H -3.33938776321987 -3.46782066449179 6.25121619412077 H -1.75410099962546 -2.91248936317781 6.80028285356105 H -2.20285966710528 -2.72330951234485 5.09713348178573 Bond Distances (Angstroems) --------------------------- N1-C2=1.4477 N1-Mo8=1.9897 N1-C28=1.4490 C2-N1=1.4477 C2-C3=1.5304 C2-H20=1.0992 C2-H21=1.1073 C3-C2=1.5304 C3-N4=1.4565 C3-H22=1.0928 C3-H23=1.1007 N4-C3=1.4565 N4-C5=1.4646 N4-Mo8=2.0966 N4-C11=1.4561 C5-N4=1.4646 C5-C6=1.5436 C5-Mo8=2.8695 C5-H18=1.0925 C5-H19=1.1003 C6-C5=1.5436 C6-N7=1.4351 C6-H16=1.0998 C6-H17=1.1046 N7-C6=1.4351 N7-Mo8=1.9380 N7-C35=1.4348 Mo8-N1=1.9897 Mo8-N4=2.0966 Mo8-C5=2.8695 Mo8-N7=1.9380 Mo8-N9=1.9748 Mo8-C35=2.7805 Mo8-C37=2.6669 Mo8-H70=1.8625 N9-Mo8=1.9748 N9-C10=1.4466 N9-C42=1.4437 C10-N9=1.4466 C10-C11=1.5277 C10-H12=1.1010 C10-H13=1.1065 C11-N4=1.4561 C11-C10=1.5277 C11-H14=1.0915 C11-H15=1.1004 H12-C10=1.1010 H13-C10=1.1065 H14-C11=1.0915 H15-C11=1.1004 H16-C6=1.0998 H17-C6=1.1046 H18-C5=1.0925 H19-C5=1.1003 H20-C2=1.0992 H21-C2=1.1073 H22-C3=1.0928 H23-C3=1.1007 C24-C25=1.3266 C24-H45=1.0781 C24-H46=1.0769 C25-C24=1.3266 C25-C26=1.5010 C25-C27=1.5010 C26-C25=1.5010 C26-H47=1.0873 C26-H48=1.0877 C26-H49=1.0909 C27-C25=1.5010 C27-C28=1.5684 C27-H50=1.0935 C27-H51=1.0926 C28-N1=1.4490 C28-C27=1.5684 C28-C29=1.5423 C28-C30=1.5318 C29-C28=1.5423 C29-H52=1.0868 C29-H53=1.0889 C29-H54=1.0869 C30-C28=1.5318 C30-H55=1.0878 C30-H56=1.0880 C30-H57=1.0874 C31-C32=1.3245 C31-H58=1.0762 C31-H59=1.0781 C32-C31=1.3245 C32-C33=1.5009 C32-C34=1.5037 C33-C32=1.5009 C33-H60=1.0911 C33-H61=1.0877 C33-H62=1.0874 C34-C32=1.5037 C34-C35=1.5589 C34-H63=1.0930 C34-H64=1.0920 C35-N7=1.4348 C35-Mo8=2.7805 C35-C34=1.5589 C35-C36=1.5469 C35-C37=1.5411 C36-C35=1.5469 C36-H65=1.0896 C36-H66=1.0926 C36-H67=1.0889 C37-Mo8=2.6669 C37-C35=1.5411 C37-H68=1.0896 C37-H69=1.0892 C37-H70=1.1281 C38-C39=1.3268 C38-H71=1.0779 C38-H72=1.0777 C39-C38=1.3268 C39-C40=1.4941 C39-C41=1.4990 C40-C39=1.4941 C40-H73=1.0972 C40-H74=1.0901 C40-H75=1.0866 C41-C39=1.4990 C41-C42=1.5660 C41-H76=1.0917 C41-H77=1.0927 C42-N9=1.4437 C42-C41=1.5660 C42-C43=1.5461 C42-C44=1.5315 C43-C42=1.5461 C43-H78=1.0876 C43-H79=1.0875 C43-H80=1.0894 C44-C42=1.5315 C44-H81=1.0904 C44-H82=1.0877 C44-H83=1.0889 H45-C24=1.0781 H46-C24=1.0769 H47-C26=1.0873 H48-C26=1.0877 H49-C26=1.0909 H50-C27=1.0935 H51-C27=1.0926 H52-C29=1.0868 H53-C29=1.0889 H54-C29=1.0869 H55-C30=1.0878 H56-C30=1.0880 H57-C30=1.0874 H58-C31=1.0762 H59-C31=1.0781 H60-C33=1.0911 H61-C33=1.0877 H62-C33=1.0874 H63-C34=1.0930 H64-C34=1.0920 H65-C36=1.0896 H66-C36=1.0926 H67-C36=1.0889 H68-C37=1.0896 H69-C37=1.0892 H70-Mo8=1.8625 H70-C37=1.1281 H71-C38=1.0779 H72-C38=1.0777 H73-C40=1.0972 H74-C40=1.0901 H75-C40=1.0866 H76-C41=1.0917 H77-C41=1.0927 H78-C43=1.0876 H79-C43=1.0875 H80-C43=1.0894 H81-C44=1.0904 H82-C44=1.0877 H83-C44=1.0889 C H Rav=1.0913 sigma=0.0088 Rmin=1.0762 Rmax=1.1281 51 C C Rav=1.5006 sigma=0.0746 Rmin=1.3245 Rmax=1.5684 21 N C Rav=1.4482 sigma=0.0093 Rmin=1.4348 Rmax=1.4646 9 Mo H Rav=1.8625 sigma=0.0000 Rmin=1.8625 Rmax=1.8625 1 Mo C Rav=2.7723 sigma=0.0829 Rmin=2.6669 Rmax=2.8695 3 Mo N Rav=1.9998 sigma=0.0590 Rmin=1.9380 Rmax=2.0966 4 selected bond angles (degree) -------------------- Mo8-N1-C2=113.43 C28-N1-C2=113.50 C28-N1-Mo8=132.94 C3-C2-N1=110.55 H20-C2-N1=112.39 H20-C2-C3=106.99 H21-C2-N1=110.91 H21-C2-C3=109.62 H21-C2-H20=106.21 N4-C3-C2=109.62 H22-C3-C2=107.72 H22-C3-N4=107.47 H23-C3-C2=111.07 H23-C3-N4=111.72 H23-C3-H22=109.09 C5-N4-C3=111.26 Mo8-N4-C3=107.85 Mo8-N4-C5=106.01 C11-N4-C3=112.80 C11-N4-C5=111.88 C11-N4-Mo8=106.60 C6-C5-N4=111.14 Mo8-C5-N4= 44.61 Mo8-C5-C6= 75.13 H18-C5-N4=107.10 H18-C5-C6=107.58 H18-C5-Mo8= 94.56 H19-C5-N4=110.90 H19-C5-C6=111.18 H19-C5-Mo8=151.64 H19-C5-H18=108.77 N7-C6-C5=108.78 H16-C6-C5=108.28 H16-C6-N7=113.21 H17-C6-C5=109.34 H17-C6-N7=110.49 H17-C6-H16=106.65 Mo8-N7-C6=117.02 C35-N7-C6=122.75 C35-N7-Mo8=110.16 N4-Mo8-N1= 83.26 C5-Mo8-N1= 88.90 C5-Mo8-N4= 29.38 N7-Mo8-N1=121.17 N7-Mo8-N4= 83.34 N7-Mo8-C5= 56.61 N9-Mo8-N1=111.56 N9-Mo8-N4= 81.68 N9-Mo8-C5=106.36 N9-Mo8-N7=122.56 C35-Mo8-N1=108.42 C35-Mo8-N4=108.04 C35-Mo8-C5= 78.88 C35-Mo8-N7= 28.97 C35-Mo8-N9=139.71 C37-Mo8-N1=109.45 C37-Mo8-N4=140.54 C37-Mo8-C5=111.63 C37-Mo8-N7= 57.85 C37-Mo8-N9=123.48 C37-Mo8-C35= 32.78 H70-Mo8-N1= 96.21 H70-Mo8-N4=157.67 H70-Mo8-C5=128.49 H70-Mo8-N7= 77.85 H70-Mo8-N9=118.69 H70-Mo8-C35= 50.85 H70-Mo8-C37= 20.44 C10-N9-Mo8=115.86 C42-N9-Mo8=129.81 C42-N9-C10=114.30 C11-C10-N9=109.47 H12-C10-N9=112.12 H12-C10-C11=107.95 H13-C10-N9=111.22 H13-C10-C11=109.50 H13-C10-H12=106.47 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=334.03 C3-C2-N1-C28=150.42 H20-C2-N1-Mo8=214.57 H20-C2-N1-C28= 30.95 H21-C2-N1-Mo8= 95.85 H21-C2-N1-C28=272.23 N4-C3-C2-N1= 42.69 N4-C3-C2-H20=165.36 N4-C3-C2-H21=280.12 H22-C3-C2-N1=286.05 H22-C3-C2-H20= 48.72 H22-C3-C2-H21=163.48 H23-C3-C2-N1=166.64 H23-C3-C2-H20=289.31 H23-C3-C2-H21= 44.07 C5-N4-C3-C2= 78.01 C5-N4-C3-H22=194.81 C5-N4-C3-H23=314.45 Mo8-N4-C3-C2=322.15 Mo8-N4-C3-H22= 78.95 Mo8-N4-C3-H23=198.59 C11-N4-C3-C2=204.70 C11-N4-C3-H22=321.50 C11-N4-C3-H23= 81.14 C6-C5-N4-C3=204.63 C6-C5-N4-Mo8=321.61 C6-C5-N4-C11= 77.44 Mo8-C5-N4-C3=243.01 Mo8-C5-N4-C11=115.82 H18-C5-N4-C3=321.87 H18-C5-N4-Mo8= 78.85 H18-C5-N4-C11=194.68 H19-C5-N4-C3= 80.42 H19-C5-N4-Mo8=197.40 H19-C5-N4-C11=313.22 N7-C6-C5-N4= 38.04 N7-C6-C5-Mo8= 11.22 N7-C6-C5-H18=281.09 N7-C6-C5-H19=162.09 H16-C6-C5-N4=161.46 H16-C6-C5-Mo8=134.64 H16-C6-C5-H18= 44.51 H16-C6-C5-H19=285.51 H17-C6-C5-N4=277.30 H17-C6-C5-Mo8=250.47 H17-C6-C5-H18=160.35 H17-C6-C5-H19= 41.35 Mo8-N7-C6-C5=341.79 Mo8-N7-C6-H16=221.37 Mo8-N7-C6-H17=101.83 C35-N7-C6-C5=123.79 C35-N7-C6-H16= 3.37 C35-N7-C6-H17=243.83 N4-Mo8-N1-C2= 4.04 N4-Mo8-N1-C28=188.57 C5-Mo8-N1-C2=335.13 C5-Mo8-N1-C28=159.66 N7-Mo8-N1-C2=286.04 N7-Mo8-N1-C28=110.57 N9-Mo8-N1-C2= 82.31 N9-Mo8-N1-C28=266.83 C35-Mo8-N1-C2=257.23 C35-Mo8-N1-C28= 81.76 C37-Mo8-N1-C2=222.53 C37-Mo8-N1-C28= 47.06 H70-Mo8-N1-C2=206.51 H70-Mo8-N1-C28= 31.04 N1-Mo8-N4-C3= 19.44 N1-Mo8-N4-C5=260.18 N1-Mo8-N4-C11=140.83 C5-Mo8-N4-C3=119.26 C5-Mo8-N4-C11=240.65 N7-Mo8-N4-C3=142.03 N7-Mo8-N4-C5= 22.77 N7-Mo8-N4-C11=263.42 N9-Mo8-N4-C3=266.41 N9-Mo8-N4-C5=147.15 N9-Mo8-N4-C11= 27.80 C35-Mo8-N4-C3=126.67 C35-Mo8-N4-C5= 7.41 C35-Mo8-N4-C11=248.06 C37-Mo8-N4-C3=132.03 C37-Mo8-N4-C5= 12.77 C37-Mo8-N4-C11=253.42 H70-Mo8-N4-C3=109.38 H70-Mo8-N4-C5=350.12 H70-Mo8-N4-C11=230.77 N1-Mo8-N7-C6= 75.80 N1-Mo8-N7-C35=289.27 N4-Mo8-N7-C6=357.85 N4-Mo8-N7-C35=211.32 C5-Mo8-N7-C6= 10.99 C5-Mo8-N7-C35=224.46 N9-Mo8-N7-C6=282.17 N9-Mo8-N7-C35=135.65 C35-Mo8-N7-C6=146.53 C37-Mo8-N7-C6=170.36 C37-Mo8-N7-C35= 23.83 H70-Mo8-N7-C6=165.74 H70-Mo8-N7-C35= 19.21 C10-N9-Mo8-N1=274.75 C10-N9-Mo8-N4=354.07 C10-N9-Mo8-C5= 10.17 C10-N9-Mo8-N7= 70.63 C10-N9-Mo8-C35=102.21 C10-N9-Mo8-C37=141.08 C10-N9-Mo8-H70=164.34 C42-N9-Mo8-N1= 92.43 C42-N9-Mo8-N4=171.75 C42-N9-Mo8-C5=187.85 C42-N9-Mo8-N7=248.31 C42-N9-Mo8-C35=279.89 C42-N9-Mo8-C37=318.76 C42-N9-Mo8-H70=342.02 C11-C10-N9-Mo8=343.50 C11-C10-N9-C42=165.46 H12-C10-N9-Mo8=223.74 H12-C10-N9-C42= 45.69 H13-C10-N9-Mo8=104.65 H13-C10-N9-C42=286.60 CMA Distance (Angstroems) --------------------------- R(CMA): 4.0230 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 185 : : # atomic orbitals 184 : : # shells 116 : : # electrons 185 : : 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 -99.0315692 -0.990316E+02 0.130E-04 1.81 0.0 T 2 -99.0315692 0.116657E-09 0.252E-04 1.81 43.6 T 3 -99.0315692 -0.216545E-09 0.457E-05 1.81 240.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6608295 -17.9821 ... ... ... ... 87 2.0000 -0.3719558 -10.1214 88 2.0000 -0.3674753 -9.9995 89 2.0000 -0.3248865 -8.8406 90 2.0000 -0.3191328 -8.6840 91 2.0000 -0.3046398 -8.2897 92 1.9953 -0.2669229 -7.2633 93 1.0047 -0.2567277 -6.9859 (HOMO) 94 -0.1902796 -5.1778 (LUMO) 95 -0.1877649 -5.1093 96 -0.1797284 -4.8907 97 -0.1602210 -4.3598 98 -0.1484627 -4.0399 ... ... ... 184 2.3713782 64.5285 ------------------------------------------------------------- HL-Gap 0.0664480 Eh 1.8081 eV Fermi-level -0.2426645 Eh -6.6032 eV SCC (total) 0 d, 0 h, 0 min, 0.072 sec SCC setup ... 0 min, 0.002 sec ( 2.844%) Dispersion ... 0 min, 0.001 sec ( 1.469%) classical contributions ... 0 min, 0.000 sec ( 0.287%) integral evaluation ... 0 min, 0.008 sec ( 10.446%) iterations ... 0 min, 0.022 sec ( 30.473%) molecular gradient ... 0 min, 0.038 sec ( 53.063%) printout ... 0 min, 0.001 sec ( 1.367%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -97.651969836569 Eh :: :: total w/o Gsasa/hb -97.624564753711 Eh :: :: gradient norm 0.000902906267 Eh/a0 :: :: HOMO-LUMO gap 1.808142844951 eV :: ::.................................................:: :: SCC energy -99.031569183111 Eh :: :: -> isotropic ES 0.055149561890 Eh :: :: -> anisotropic ES 0.026225008163 Eh :: :: -> anisotropic XC 0.062181868756 Eh :: :: -> dispersion -0.109572276116 Eh :: :: -> Gsolv -0.028150575799 Eh :: :: -> Gelec -0.000745492940 Eh :: :: -> Gsasa -0.031928962730 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.373734643677 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00090 estimated CPU time 18.98 min estimated wall time 2.37 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 23.65 27.91 29.38 37.81 44.46 50.73 eigval : 63.23 64.76 71.96 84.95 93.50 99.16 eigval : 105.10 117.12 129.73 138.08 143.61 149.10 eigval : 151.80 160.79 169.92 196.85 198.77 212.18 eigval : 215.19 219.36 227.42 234.16 241.10 246.92 eigval : 254.95 261.70 269.23 275.51 280.43 293.45 eigval : 298.33 311.79 317.10 332.35 340.10 350.01 eigval : 360.65 365.67 372.59 380.70 392.66 398.81 eigval : 400.26 406.73 412.97 420.53 426.14 438.86 eigval : 446.43 450.05 461.13 468.35 470.35 492.12 eigval : 515.56 525.22 551.26 557.25 565.93 569.08 eigval : 580.26 598.77 613.79 697.80 702.60 704.15 eigval : 778.07 795.52 802.77 813.69 849.69 856.69 eigval : 869.50 876.74 878.76 880.26 887.49 889.24 eigval : 895.26 907.96 910.95 913.19 919.27 934.01 eigval : 937.58 948.25 949.86 952.22 961.67 971.74 eigval : 974.67 977.60 982.78 990.77 994.82 996.71 eigval : 1005.64 1009.11 1009.95 1025.59 1026.89 1029.40 eigval : 1040.27 1041.14 1043.38 1045.37 1051.57 1059.77 eigval : 1074.27 1102.42 1103.18 1113.87 1126.30 1136.12 eigval : 1139.43 1140.65 1147.39 1155.99 1164.58 1170.22 eigval : 1179.31 1183.79 1203.73 1214.46 1225.22 1228.51 eigval : 1239.00 1242.86 1246.32 1248.44 1257.74 1258.36 eigval : 1282.22 1288.27 1288.79 1301.00 1304.19 1314.33 eigval : 1320.19 1327.19 1328.89 1332.45 1336.16 1347.48 eigval : 1348.59 1377.47 1380.55 1384.12 1387.57 1394.83 eigval : 1395.42 1399.50 1406.09 1416.35 1420.33 1421.54 eigval : 1424.19 1442.80 1449.55 1453.07 1460.39 1462.32 eigval : 1466.94 1470.81 1471.81 1472.23 1474.71 1478.57 eigval : 1480.21 1481.75 1484.41 1486.28 1487.12 1492.32 eigval : 1496.51 1497.88 1500.38 1503.25 1504.13 1506.65 eigval : 1511.00 1513.53 1523.31 1711.64 1713.84 1721.53 eigval : 2511.19 2740.52 2755.46 2784.93 2847.02 2855.18 eigval : 2860.60 2864.34 2868.32 2870.06 2895.21 2949.66 eigval : 2953.55 2959.60 2960.65 2962.17 2962.95 2969.38 eigval : 2973.02 2975.49 2976.69 2986.57 2987.52 2990.80 eigval : 2992.81 2994.01 3001.60 3002.12 3003.99 3008.32 eigval : 3010.23 3011.32 3015.14 3016.63 3020.04 3022.93 eigval : 3026.62 3030.77 3031.07 3031.34 3032.74 3035.26 eigval : 3038.11 3039.91 3045.85 3089.73 3090.66 3091.92 eigval : 3107.17 3114.95 3124.37 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6608295 -17.9821 ... ... ... ... 81 2.0000 -0.4100034 -11.1568 82 2.0000 -0.3955771 -10.7642 83 2.0000 -0.3917006 -10.6587 84 2.0000 -0.3830045 -10.4221 85 2.0000 -0.3803187 -10.3490 86 2.0000 -0.3776065 -10.2752 87 2.0000 -0.3719559 -10.1214 88 2.0000 -0.3674753 -9.9995 89 2.0000 -0.3248865 -8.8406 90 2.0000 -0.3191328 -8.6840 91 2.0000 -0.3046398 -8.2897 92 1.9953 -0.2669229 -7.2633 93 1.0047 -0.2567276 -6.9859 (HOMO) 94 -0.1902797 -5.1778 (LUMO) 95 -0.1877648 -5.1093 96 -0.1797286 -4.8907 97 -0.1602210 -4.3598 98 -0.1484627 -4.0399 99 -0.1400388 -3.8106 100 -0.0157313 -0.4281 101 0.0356832 0.9710 102 0.0461081 1.2547 103 0.0482387 1.3126 104 0.0553223 1.5054 ... ... ... 184 2.3713777 64.5285 ------------------------------------------------------------- HL-Gap 0.0664480 Eh 1.8081 eV Fermi-level -0.2426645 Eh -6.6032 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.292 27.527 7.792 2 6 C 3.903 0.044 19.781 6.322 3 6 C 3.911 0.003 20.463 6.430 4 7 N 3.569 -0.026 21.749 6.926 5 6 C 3.938 0.002 20.482 6.431 6 6 C 3.892 0.046 19.757 6.319 7 7 N 2.698 -0.285 27.336 7.765 8 42 Mo 6.005 -0.064 402.740 41.276 9 7 N 2.679 -0.258 26.687 7.672 10 6 C 3.881 0.036 19.922 6.346 11 6 C 3.932 0.001 20.507 6.436 12 1 H 0.923 0.017 2.775 2.605 13 1 H 0.922 0.013 2.841 2.636 14 1 H 0.924 0.068 2.111 2.272 15 1 H 0.923 0.027 2.626 2.534 16 1 H 0.923 0.010 2.886 2.657 17 1 H 0.923 0.010 2.892 2.659 18 1 H 0.924 0.060 2.198 2.318 19 1 H 0.923 0.025 2.662 2.551 20 1 H 0.923 0.008 2.925 2.675 21 1 H 0.922 0.001 3.039 2.726 22 1 H 0.924 0.065 2.140 2.288 23 1 H 0.923 0.024 2.679 2.560 24 6 C 2.844 -0.112 30.840 9.101 25 6 C 2.935 0.016 27.644 8.623 26 6 C 3.759 -0.109 22.628 6.782 27 6 C 3.810 -0.069 21.809 6.647 28 6 C 3.858 0.097 18.945 6.190 29 6 C 3.758 -0.102 22.502 6.763 30 6 C 3.763 -0.108 22.611 6.778 31 6 C 2.844 -0.103 30.588 9.064 32 6 C 2.935 0.019 27.582 8.613 33 6 C 3.759 -0.110 22.645 6.784 34 6 C 3.810 -0.072 21.867 6.656 35 6 C 4.112 0.104 18.795 6.158 36 6 C 3.758 -0.106 22.568 6.773 37 6 C 4.207 -0.097 22.251 6.699 38 6 C 2.845 -0.116 30.926 9.114 39 6 C 2.936 0.023 27.493 8.599 40 6 C 3.759 -0.113 22.722 6.796 41 6 C 3.812 -0.071 21.857 6.655 42 6 C 3.871 0.096 18.952 6.190 43 6 C 3.758 -0.105 22.561 6.772 44 6 C 3.773 -0.106 22.560 6.768 45 1 H 0.926 0.018 2.763 2.599 46 1 H 0.926 0.020 2.730 2.584 47 1 H 0.925 0.052 2.293 2.368 48 1 H 0.925 0.035 2.512 2.478 49 1 H 0.924 0.043 2.414 2.430 50 1 H 0.924 0.044 2.391 2.418 51 1 H 0.924 0.024 2.670 2.556 52 1 H 0.925 0.031 2.566 2.505 53 1 H 0.925 0.028 2.612 2.527 54 1 H 0.925 0.021 2.724 2.581 55 1 H 0.925 0.046 2.370 2.407 56 1 H 0.925 0.055 2.258 2.350 57 1 H 0.925 0.040 2.455 2.450 58 1 H 0.926 0.026 2.643 2.542 59 1 H 0.926 0.022 2.705 2.572 60 1 H 0.924 0.043 2.406 2.426 61 1 H 0.925 0.050 2.317 2.381 62 1 H 0.925 0.038 2.476 2.461 63 1 H 0.924 0.032 2.553 2.499 64 1 H 0.924 0.038 2.475 2.460 65 1 H 0.925 0.026 2.639 2.540 66 1 H 0.924 0.066 2.133 2.284 67 1 H 0.925 0.029 2.600 2.522 68 1 H 0.925 0.056 2.249 2.345 69 1 H 0.925 0.074 2.047 2.238 70 1 H 1.763 0.132 1.512 1.919 71 1 H 0.926 0.018 2.765 2.600 72 1 H 0.926 0.018 2.766 2.601 73 1 H 0.927 0.099 1.797 2.096 74 1 H 0.925 0.032 2.556 2.500 75 1 H 0.925 0.035 2.517 2.481 76 1 H 0.924 0.031 2.566 2.505 77 1 H 0.924 0.029 2.595 2.519 78 1 H 0.925 0.027 2.633 2.538 79 1 H 0.925 0.032 2.560 2.502 80 1 H 0.925 0.036 2.507 2.476 81 1 H 0.924 0.060 2.203 2.321 82 1 H 0.925 0.042 2.426 2.436 83 1 H 0.925 0.060 2.199 2.319 Mol. C6AA /au·bohr⁶ : 62095.663681 Mol. C8AA /au·bohr⁸ : 1636094.428990 Mol. α(0) /au : 388.058375 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 3.204 -- 2 C 1.011 28 C 1.006 8 Mo 0.943 2 6 C 3.995 -- 1 N 1.011 3 C 0.983 20 H 0.956 21 H 0.950 3 6 C 3.975 -- 2 C 0.983 4 N 0.974 23 H 0.966 22 H 0.950 4 7 N 3.537 -- 5 C 0.975 3 C 0.974 11 C 0.974 8 Mo 0.509 5 6 C 3.972 -- 4 N 0.975 6 C 0.973 19 H 0.967 18 H 0.954 6 6 C 3.994 -- 7 N 1.017 5 C 0.973 16 H 0.960 17 H 0.954 7 7 N 3.195 -- 6 C 1.017 35 C 1.008 8 Mo 0.933 8 42 Mo 4.760 -- 9 N 0.984 1 N 0.943 7 N 0.933 4 N 0.509 37 C 0.176 70 H 0.158 9 7 N 3.243 -- 10 C 1.010 42 C 1.009 8 Mo 0.984 10 6 C 3.993 -- 9 N 1.010 11 C 0.988 12 H 0.954 13 H 0.945 11 6 C 3.977 -- 10 C 0.988 4 N 0.974 15 H 0.966 14 H 0.955 12 1 H 0.998 -- 10 C 0.954 13 1 H 0.997 -- 10 C 0.945 14 1 H 0.995 -- 11 C 0.955 15 1 H 0.998 -- 11 C 0.966 16 1 H 0.999 -- 6 C 0.960 17 1 H 0.999 -- 6 C 0.954 18 1 H 0.996 -- 5 C 0.954 19 1 H 0.999 -- 5 C 0.967 20 1 H 0.999 -- 2 C 0.956 21 1 H 0.999 -- 2 C 0.950 22 1 H 0.995 -- 3 C 0.950 23 1 H 0.998 -- 3 C 0.966 24 6 C 3.981 -- 25 C 1.912 45 H 0.976 46 H 0.976 25 6 C 3.986 -- 24 C 1.912 26 C 1.025 27 C 1.018 26 6 C 3.996 -- 25 C 1.025 48 H 0.985 47 H 0.971 49 H 0.969 27 6 C 3.990 -- 25 C 1.018 51 H 0.964 50 H 0.960 28 C 0.931 28 6 C 3.985 -- 1 N 1.006 30 C 0.988 29 C 0.983 27 C 0.931 29 6 C 3.993 -- 54 H 0.984 53 H 0.984 52 H 0.984 28 C 0.983 30 6 C 3.993 -- 28 C 0.988 57 H 0.980 55 H 0.971 56 H 0.949 31 6 C 3.986 -- 32 C 1.918 59 H 0.975 58 H 0.974 32 6 C 3.987 -- 31 C 1.918 33 C 1.024 34 C 1.012 33 6 C 3.996 -- 32 C 1.024 62 H 0.985 61 H 0.972 60 H 0.969 34 6 C 3.991 -- 32 C 1.012 64 H 0.972 63 H 0.965 35 C 0.941 35 6 C 3.984 -- 7 N 1.008 37 C 0.975 36 C 0.965 34 C 0.941 36 6 C 3.990 -- 67 H 0.984 65 H 0.982 35 C 0.965 66 H 0.945 37 6 C 3.992 -- 35 C 0.975 68 H 0.971 69 H 0.957 70 H 0.808 8 Mo 0.176 38 6 C 3.981 -- 39 C 1.902 72 H 0.977 71 H 0.977 39 6 C 3.987 -- 38 C 1.902 40 C 1.031 41 C 1.019 40 6 C 3.993 -- 39 C 1.031 75 H 0.981 74 H 0.972 73 H 0.905 41 6 C 3.990 -- 39 C 1.019 76 H 0.974 77 H 0.960 42 C 0.932 42 6 C 3.981 -- 9 N 1.009 44 C 0.986 43 C 0.975 41 C 0.932 43 6 C 3.994 -- 79 H 0.986 78 H 0.986 80 H 0.980 42 C 0.975 44 6 C 3.992 -- 42 C 0.986 82 H 0.982 83 H 0.952 81 H 0.946 45 1 H 0.999 -- 24 C 0.976 46 1 H 1.000 -- 24 C 0.976 47 1 H 0.997 -- 26 C 0.971 48 1 H 0.998 -- 26 C 0.985 49 1 H 0.998 -- 26 C 0.969 50 1 H 0.998 -- 27 C 0.960 51 1 H 0.999 -- 27 C 0.964 52 1 H 0.999 -- 29 C 0.984 53 1 H 0.999 -- 29 C 0.984 54 1 H 1.000 -- 29 C 0.984 55 1 H 0.998 -- 30 C 0.971 56 1 H 0.997 -- 30 C 0.949 57 1 H 0.998 -- 30 C 0.980 58 1 H 0.999 -- 31 C 0.974 59 1 H 0.999 -- 31 C 0.975 60 1 H 0.998 -- 33 C 0.969 61 1 H 0.997 -- 33 C 0.972 62 1 H 0.998 -- 33 C 0.985 63 1 H 0.999 -- 34 C 0.965 64 1 H 0.998 -- 34 C 0.972 65 1 H 0.999 -- 36 C 0.982 66 1 H 0.994 -- 36 C 0.945 67 1 H 0.999 -- 36 C 0.984 68 1 H 0.994 -- 37 C 0.971 69 1 H 0.994 -- 37 C 0.957 70 1 H 0.984 -- 37 C 0.808 8 Mo 0.158 71 1 H 0.999 -- 38 C 0.977 72 1 H 1.000 -- 38 C 0.977 73 1 H 0.990 -- 40 C 0.905 74 1 H 0.999 -- 40 C 0.972 75 1 H 0.998 -- 40 C 0.981 76 1 H 0.998 -- 41 C 0.974 77 1 H 0.999 -- 41 C 0.960 78 1 H 0.999 -- 43 C 0.986 79 1 H 0.999 -- 43 C 0.986 80 1 H 0.998 -- 43 C 0.980 81 1 H 0.997 -- 44 C 0.946 82 1 H 0.996 -- 44 C 0.982 83 1 H 0.997 -- 44 C 0.952 --------------------------------------------------------------------------- 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 -0.303 -0.055 full: -0.421 -0.702 -0.719 2.768 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 8.069 -0.141 3.957 -3.602 13.209 -12.027 q+dip: 9.315 4.582 14.998 3.812 17.794 -24.313 full: 10.626 4.758 14.622 3.934 18.188 -25.248 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 527.6814489 center of mass at/Å : -4.0389930 -4.4377606 3.9264782 moments of inertia/u·Å² : 0.3020963E+04 0.4622667E+04 0.5264260E+04 rotational constants/cm⁻¹ : 0.5580218E-02 0.3646733E-02 0.3202280E-02 * 75 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4477334 2 6 C 3 6 C 1.5304060 3 6 C 4 7 N 1.4564957 4 7 N 5 6 C 1.4645584 5 6 C 6 6 C 1.5436230 6 6 C 7 7 N 1.4351023 1 7 N 8 42 Mo 1.9896787 4 7 N 8 42 Mo 2.0965617 (max) 7 7 N 8 42 Mo 1.9380216 8 42 Mo 9 7 N 1.9748403 9 7 N 10 6 C 1.4466099 4 7 N 11 6 C 1.4560546 10 6 C 11 6 C 1.5277156 10 6 C 12 1 H 1.1010398 10 6 C 13 1 H 1.1064562 11 6 C 14 1 H 1.0915222 11 6 C 15 1 H 1.1003580 6 6 C 16 1 H 1.0997902 6 6 C 17 1 H 1.1045565 5 6 C 18 1 H 1.0924987 5 6 C 19 1 H 1.1003028 2 6 C 20 1 H 1.0991572 2 6 C 21 1 H 1.1072752 3 6 C 22 1 H 1.0928025 3 6 C 23 1 H 1.1006747 24 6 C 25 6 C 1.3265785 1 7 N 28 6 C 1.4490386 28 6 C 30 6 C 1.5317930 31 6 C 32 6 C 1.3244660 7 7 N 35 6 C 1.4348151 35 6 C 36 6 C 1.5468801 35 6 C 37 6 C 1.5411144 38 6 C 39 6 C 1.3267738 9 7 N 42 6 C 1.4436615 42 6 C 44 6 C 1.5315373 24 6 C 45 1 H 1.0781408 24 6 C 46 1 H 1.0768626 26 6 C 47 1 H 1.0873291 26 6 C 48 1 H 1.0877358 26 6 C 49 1 H 1.0909482 27 6 C 50 1 H 1.0935424 27 6 C 51 1 H 1.0925512 29 6 C 52 1 H 1.0867817 29 6 C 53 1 H 1.0889202 29 6 C 54 1 H 1.0869152 30 6 C 55 1 H 1.0878290 30 6 C 56 1 H 1.0879688 30 6 C 57 1 H 1.0874343 31 6 C 58 1 H 1.0762136 (min) 31 6 C 59 1 H 1.0780701 33 6 C 60 1 H 1.0910982 33 6 C 61 1 H 1.0876997 33 6 C 62 1 H 1.0873711 34 6 C 63 1 H 1.0930084 34 6 C 64 1 H 1.0919619 36 6 C 65 1 H 1.0896377 36 6 C 66 1 H 1.0926134 36 6 C 67 1 H 1.0889477 37 6 C 68 1 H 1.0896007 37 6 C 69 1 H 1.0891869 8 42 Mo 70 1 H 1.8625105 37 6 C 70 1 H 1.1281293 38 6 C 71 1 H 1.0778965 38 6 C 72 1 H 1.0776542 40 6 C 73 1 H 1.0971553 40 6 C 74 1 H 1.0900828 40 6 C 75 1 H 1.0866120 41 6 C 76 1 H 1.0916553 41 6 C 77 1 H 1.0926510 43 6 C 78 1 H 1.0875695 43 6 C 79 1 H 1.0874671 43 6 C 80 1 H 1.0894391 44 6 C 81 1 H 1.0904024 44 6 C 82 1 H 1.0877221 44 6 C 83 1 H 1.0889306 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 51 1.0913367 1.1281293 1.0762136 6 C 6 C 10 1.4730888 1.5468801 1.3244660 6 C 7 N 9 1.4482299 1.4645584 1.4348151 1 H 42 Mo 1 1.8625105 1.8625105 1.8625105 7 N 42 Mo 4 1.9997756 2.0965617 1.9380216 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 23.65 27.91 29.38 37.81 44.46 50.73 eigval : 63.23 64.76 71.96 84.95 93.50 99.16 eigval : 105.10 117.12 129.73 138.08 143.61 149.10 eigval : 151.80 160.79 169.92 196.85 198.77 212.18 eigval : 215.19 219.36 227.42 234.16 241.10 246.92 eigval : 254.95 261.70 269.23 275.51 280.43 293.45 eigval : 298.33 311.79 317.10 332.35 340.10 350.01 eigval : 360.65 365.67 372.59 380.70 392.66 398.81 eigval : 400.26 406.73 412.97 420.53 426.14 438.86 eigval : 446.43 450.05 461.13 468.35 470.35 492.12 eigval : 515.56 525.22 551.26 557.25 565.93 569.08 eigval : 580.26 598.77 613.79 697.80 702.60 704.15 eigval : 778.07 795.52 802.77 813.69 849.69 856.69 eigval : 869.50 876.74 878.76 880.26 887.49 889.24 eigval : 895.26 907.96 910.95 913.19 919.27 934.01 eigval : 937.58 948.25 949.86 952.22 961.67 971.74 eigval : 974.67 977.60 982.78 990.77 994.82 996.71 eigval : 1005.64 1009.11 1009.95 1025.59 1026.89 1029.40 eigval : 1040.27 1041.14 1043.38 1045.37 1051.57 1059.77 eigval : 1074.27 1102.42 1103.18 1113.87 1126.30 1136.12 eigval : 1139.43 1140.65 1147.39 1155.99 1164.58 1170.22 eigval : 1179.31 1183.79 1203.73 1214.46 1225.22 1228.51 eigval : 1239.00 1242.86 1246.32 1248.44 1257.74 1258.36 eigval : 1282.22 1288.27 1288.79 1301.00 1304.19 1314.33 eigval : 1320.19 1327.19 1328.89 1332.45 1336.16 1347.48 eigval : 1348.59 1377.47 1380.55 1384.12 1387.57 1394.83 eigval : 1395.42 1399.50 1406.09 1416.35 1420.33 1421.54 eigval : 1424.19 1442.80 1449.55 1453.07 1460.39 1462.32 eigval : 1466.94 1470.81 1471.81 1472.23 1474.71 1478.57 eigval : 1480.21 1481.75 1484.41 1486.28 1487.12 1492.32 eigval : 1496.51 1497.88 1500.38 1503.25 1504.13 1506.65 eigval : 1511.00 1513.53 1523.31 1711.64 1713.84 1721.53 eigval : 2511.19 2740.52 2755.46 2784.93 2847.02 2855.18 eigval : 2860.60 2864.34 2868.32 2870.06 2895.21 2949.66 eigval : 2953.55 2959.60 2960.65 2962.17 2962.95 2969.38 eigval : 2973.02 2975.49 2976.69 2986.57 2987.52 2990.80 eigval : 2992.81 2994.01 3001.60 3002.12 3003.99 3008.32 eigval : 3010.23 3011.32 3015.14 3016.63 3020.04 3022.93 eigval : 3026.62 3030.77 3031.07 3031.34 3032.74 3035.26 eigval : 3038.11 3039.91 3045.85 3089.73 3090.66 3091.92 eigval : 3107.17 3114.95 3124.37 reduced masses (amu) 1: 19.09 2: 13.35 3: 17.88 4: 23.61 5: 12.22 6: 24.75 7: 10.94 8: 14.41 9: 10.20 10: 11.54 11: 10.76 12: 9.69 13: 11.53 14: 13.70 15: 15.12 16: 15.19 17: 10.65 18: 11.78 19: 13.14 20: 14.00 21: 8.14 22: 4.10 23: 14.97 24: 16.17 25: 15.57 26: 17.99 27: 10.41 28: 17.71 29: 10.89 30: 13.49 31: 10.38 32: 7.54 33: 7.14 34: 2.87 35: 5.33 36: 9.11 37: 11.70 38: 15.23 39: 12.87 40: 10.51 41: 7.71 42: 8.33 43: 20.48 44: 20.76 45: 9.15 46: 16.41 47: 8.11 48: 15.71 49: 10.66 50: 11.35 51: 8.97 52: 14.51 53: 8.90 54: 9.88 55: 8.93 56: 9.85 57: 9.09 58: 9.80 59: 9.34 60: 7.70 61: 8.98 62: 8.61 63: 8.23 64: 9.48 65: 9.27 66: 10.95 67: 9.80 68: 11.67 69: 10.71 70: 10.30 71: 9.82 72: 10.31 73: 10.00 74: 9.33 75: 8.93 76: 2.88 77: 3.27 78: 3.29 79: 6.52 80: 8.69 81: 8.16 82: 8.64 83: 6.41 84: 6.16 85: 7.79 86: 4.07 87: 6.95 88: 7.72 89: 6.11 90: 4.07 91: 6.09 92: 7.28 93: 7.04 94: 7.07 95: 5.10 96: 5.21 97: 5.50 98: 6.75 99: 5.58 100: 7.37 101: 7.33 102: 6.73 103: 6.57 104: 5.37 105: 6.37 106: 6.13 107: 5.98 108: 4.26 109: 7.14 110: 5.82 111: 5.39 112: 5.20 113: 4.59 114: 4.96 115: 4.47 116: 4.80 117: 4.51 118: 6.55 119: 7.77 120: 7.56 121: 9.42 122: 8.40 123: 8.91 124: 7.67 125: 5.79 126: 5.63 127: 7.67 128: 7.55 129: 6.64 130: 8.37 131: 7.80 132: 8.09 133: 8.07 134: 6.39 135: 7.91 136: 5.61 137: 6.06 138: 4.46 139: 6.67 140: 6.12 141: 7.10 142: 3.60 143: 8.11 144: 7.78 145: 6.06 146: 7.41 147: 7.03 148: 5.61 149: 5.42 150: 4.36 151: 4.84 152: 3.84 153: 2.70 154: 4.12 155: 3.81 156: 3.88 157: 3.86 158: 3.38 159: 3.36 160: 3.00 161: 3.30 162: 3.04 163: 3.02 164: 2.99 165: 2.98 166: 2.35 167: 2.56 168: 2.44 169: 2.32 170: 1.97 171: 1.91 172: 1.90 173: 1.67 174: 1.66 175: 1.97 176: 1.75 177: 1.92 178: 1.74 179: 1.78 180: 1.59 181: 1.63 182: 1.64 183: 1.83 184: 1.72 185: 1.68 186: 1.73 187: 1.69 188: 1.69 189: 1.62 190: 1.69 191: 1.70 192: 1.65 193: 1.59 194: 1.68 195: 1.62 196: 11.24 197: 11.24 198: 11.28 199: 1.74 200: 1.77 201: 1.82 202: 1.80 203: 1.55 204: 1.72 205: 1.72 206: 1.69 207: 1.59 208: 1.61 209: 1.73 210: 1.95 211: 1.88 212: 1.91 213: 1.63 214: 1.61 215: 1.71 216: 1.71 217: 1.54 218: 1.58 219: 1.71 220: 1.75 221: 1.80 222: 1.80 223: 1.72 224: 1.70 225: 1.85 226: 1.80 227: 1.81 228: 1.79 229: 1.58 230: 1.73 231: 1.66 232: 1.74 233: 1.92 234: 1.87 235: 1.67 236: 1.69 237: 1.41 238: 1.73 239: 1.83 240: 1.50 241: 1.63 242: 1.39 243: 1.71 244: 1.51 245: 1.60 246: 1.63 247: 2.08 248: 2.00 249: 1.97 IR intensities (km·mol⁻¹) 1: 0.02 2: 0.02 3: 0.06 4: 0.04 5: 0.01 6: 0.03 7: 0.33 8: 0.16 9: 0.20 10: 0.05 11: 0.34 12: 0.15 13: 0.28 14: 0.52 15: 0.12 16: 0.18 17: 0.23 18: 0.46 19: 0.94 20: 0.21 21: 0.32 22: 0.63 23: 0.80 24: 4.06 25: 3.65 26: 5.55 27: 0.04 28: 1.06 29: 1.00 30: 0.91 31: 2.63 32: 7.31 33: 0.75 34: 2.92 35: 0.36 36: 1.73 37: 5.17 38: 11.99 39: 2.58 40: 6.89 41: 1.53 42: 0.90 43: 4.82 44: 6.78 45: 8.03 46: 15.79 47: 4.67 48: 29.00 49: 4.68 50: 9.38 51: 4.67 52: 20.87 53: 7.72 54: 3.76 55: 2.80 56: 8.75 57: 0.17 58: 2.65 59: 2.14 60: 4.23 61: 9.05 62: 2.15 63: 7.69 64: 8.72 65: 0.15 66: 7.61 67: 12.98 68: 16.59 69: 22.62 70: 3.14 71: 13.78 72: 26.69 73: 11.75 74: 6.08 75: 1.87 76: 0.52 77: 2.56 78: 0.53 79: 11.98 80: 9.29 81: 10.20 82: 5.45 83: 43.06 84: 35.72 85: 5.43 86: 23.66 87: 9.42 88: 0.77 89: 24.13 90: 16.07 91: 12.73 92: 1.82 93: 10.65 94: 8.95 95: 3.31 96: 3.53 97: 2.34 98: 37.96 99: 6.61 100: 24.67 101: 11.71 102: 12.91 103: 19.34 104: 5.85 105: 15.24 106: 1.63 107: 0.39 108: 0.22 109: 3.64 110: 6.21 111: 26.00 112: 1.25 113: 4.42 114: 4.12 115: 2.17 116: 3.79 117: 2.15 118: 3.27 119: 5.35 120: 6.28 121: 12.08 122: 21.72 123: 12.40 124: 23.43 125: 36.34 126: 42.93 127: 37.63 128: 12.93 129: 36.19 130: 74.84 131: 82.24 132:115.46 133:164.90 134: 98.24 135: 48.96 136: 10.71 137: 11.95 138: 3.22 139: 19.32 140: 26.69 141: 59.67 142: 7.79 143:113.55 144: 65.12 145: 5.41 146: 9.21 147: 7.92 148: 16.26 149: 79.80 150: 11.78 151: 23.45 152: 10.53 153: 15.68 154: 0.77 155: 16.50 156: 9.94 157: 7.17 158: 1.63 159: 0.68 160: 1.64 161: 5.91 162: 8.84 163: 5.94 164: 1.40 165: 1.59 166: 18.94 167: 17.07 168: 13.29 169: 11.07 170: 0.24 171: 2.60 172: 0.47 173: 5.49 174: 1.49 175: 0.62 176: 2.59 177: 1.98 178: 4.53 179: 1.31 180: 1.09 181: 0.89 182: 5.37 183: 2.23 184: 4.13 185: 1.32 186: 9.52 187: 8.23 188: 2.46 189: 1.05 190: 2.51 191: 8.50 192: 3.32 193: 1.84 194: 9.07 195: 4.35 196: 63.12 197: 72.04 198: 27.05 199: 89.34 200:155.55 201:122.03 202:123.00 203:160.76 204: 40.81 205: 13.34 206:277.96 207:243.28 208:309.91 209: 13.95 210: 70.92 211: 62.15 212: 44.68 213: 32.39 214: 48.49 215: 39.77 216: 21.95 217: 61.40 218: 67.73 219: 33.45 220: 58.70 221: 51.39 222: 42.56 223: 9.71 224: 75.59 225: 63.99 226: 49.77 227: 22.64 228:105.55 229:144.16 230: 3.86 231: 20.43 232: 6.35 233: 72.05 234:112.27 235: 6.58 236: 55.82 237: 80.57 238:101.61 239: 34.30 240: 25.97 241: 50.24 242: 75.63 243: 39.75 244: 65.53 245: 72.50 246: 62.62 247: 98.97 248: 84.51 249: 63.29 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 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 243 : : # 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 23.65 -1.87873 ( 4.77%) -1.27827 ( 95.23%) -1.30690 2 27.91 -1.78085 ( 8.84%) -1.22928 ( 91.16%) -1.27806 3 29.38 -1.75047 ( 10.65%) -1.21407 ( 89.35%) -1.27117 4 37.81 -1.60127 ( 24.64%) -1.13931 ( 75.36%) -1.25314 5 44.46 -1.50560 ( 38.47%) -1.09132 ( 61.53%) -1.25067 6 50.73 -1.42770 ( 51.46%) -1.05221 ( 48.54%) -1.24543 7 63.23 -1.29811 ( 71.88%) -0.98701 ( 28.12%) -1.21064 8 64.76 -1.28398 ( 73.79%) -0.97989 ( 26.21%) -1.20427 9 71.96 -1.22212 ( 81.10%) -0.94868 ( 18.90%) -1.17043 10 84.95 -1.12494 ( 89.29%) -0.89951 ( 10.71%) -1.10079 11 93.50 -1.06903 ( 92.44%) -0.87112 ( 7.56%) -1.05406 12 99.16 -1.03483 ( 93.93%) -0.85371 ( 6.07%) -1.02383 13 105.10 -1.00105 ( 95.13%) -0.83647 ( 4.87%) -0.99303 14 117.12 -0.93839 ( 96.78%) -0.80439 ( 3.22%) -0.93408 15 129.73 -0.87955 ( 97.84%) -0.77409 ( 2.16%) -0.87728 16 138.08 -0.84385 ( 98.31%) -0.75561 ( 1.69%) -0.84236 17 143.61 -0.82145 ( 98.55%) -0.74397 ( 1.45%) -0.82033 18 149.10 -0.80014 ( 98.75%) -0.73287 ( 1.25%) -0.79930 19 151.80 -0.78998 ( 98.84%) -0.72756 ( 1.16%) -0.78925 20 160.79 -0.75743 ( 99.07%) -0.71051 ( 0.93%) -0.75700 21 169.92 -0.72640 ( 99.26%) -0.69415 ( 0.74%) -0.72616 22 196.85 -0.64470 ( 99.59%) -0.65057 ( 0.41%) -0.64472 23 198.77 -0.63937 ( 99.60%) -0.64770 ( 0.40%) -0.63941 24 212.18 -0.60371 ( 99.69%) -0.62835 ( 0.31%) -0.60378 25 215.19 -0.59607 ( 99.71%) -0.62418 ( 0.29%) -0.59615 26 219.36 -0.58566 ( 99.73%) -0.61849 ( 0.27%) -0.58575 27 227.42 -0.56626 ( 99.77%) -0.60781 ( 0.23%) -0.56636 28 234.16 -0.55064 ( 99.79%) -0.59916 ( 0.21%) -0.55074 29 241.10 -0.53511 ( 99.82%) -0.59050 ( 0.18%) -0.53521 30 246.92 -0.52249 ( 99.83%) -0.58343 ( 0.17%) -0.52259 31 254.95 -0.50570 ( 99.85%) -0.57396 ( 0.15%) -0.50580 32 261.70 -0.49206 ( 99.87%) -0.56621 ( 0.13%) -0.49216 33 269.23 -0.47737 ( 99.88%) -0.55780 ( 0.12%) -0.47747 34 275.51 -0.46552 ( 99.89%) -0.55098 ( 0.11%) -0.46562 35 280.43 -0.45648 ( 99.90%) -0.54573 ( 0.10%) -0.45657 36 293.45 -0.43350 ( 99.92%) -0.53229 ( 0.08%) -0.43359 37 298.33 -0.42523 ( 99.92%) -0.52740 ( 0.08%) -0.42531 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.328E+16 22373.000 139.127 137.233 ROT 0.207E+08 888.752 2.981 36.459 INT 0.680E+23 23261.752 142.108 173.691 TR 0.117E+29 1481.254 4.968 44.656 TOT 24743.0061 147.0761 218.3471 913.5643 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.394305E-01 0.767090E+00 0.103744E+00 0.663346E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -96.988623882675 Eh :: ::.................................................:: :: total energy -97.651969837163 Eh :: :: zero point energy 0.727659218605 Eh :: :: G(RRHO) w/o ZPVE -0.064313264117 Eh :: :: G(RRHO) contrib. 0.663345954488 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -97.651969837163 Eh | | TOTAL ENTHALPY -96.884880128467 Eh | | TOTAL FREE ENERGY -96.988623882675 Eh | | GRADIENT NORM 0.000902874790 Eh/α | | HOMO-LUMO GAP 1.808141437731 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:43:22.791 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 23.660 sec * cpu-time: 0 d, 0 h, 3 min, 5.450 sec * ratio c/w: 7.838 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.086 sec * cpu-time: 0 d, 0 h, 0 min, 0.673 sec * ratio c/w: 7.802 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.225 sec * cpu-time: 0 d, 0 h, 0 min, 41.613 sec * ratio c/w: 7.965 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 18.083 sec * cpu-time: 0 d, 0 h, 2 min, 21.305 sec * ratio c/w: 7.814 speedup