----------------------------------------------------------- | ===================== | | 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 09:43:40.599 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node312 coordinate file : orca.xyz omp threads : 8 ######################################################################## [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 195 : : # atomic orbitals 194 : : # shells 122 : : # electrons 197 : : 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 -105.8468781 -0.105847E+03 0.276E-05 0.69 0.0 T 2 -105.8468781 0.105018E-10 0.494E-05 0.69 217.0 T 3 -105.8468781 -0.141114E-10 0.925E-06 0.69 1158.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6606215 -17.9764 ... ... ... ... 93 2.0000 -0.3637424 -9.8979 94 2.0000 -0.3350458 -9.1171 95 2.0000 -0.3228299 -8.7846 96 2.0000 -0.3165558 -8.6139 97 2.0000 -0.3132018 -8.5227 98 2.0000 -0.2940904 -8.0026 99 1.0000 -0.2267108 -6.1691 (HOMO) 100 0.0000 -0.2013907 -5.4801 (LUMO) 101 -0.1937959 -5.2735 102 -0.1908023 -5.1920 103 -0.1859286 -5.0594 104 -0.1767919 -4.8108 ... ... ... 194 1.7949055 48.8419 ------------------------------------------------------------- HL-Gap 0.0253201 Eh 0.6890 eV Fermi-level -0.2372257 Eh -6.4552 eV SCC (total) 0 d, 0 h, 0 min, 0.103 sec SCC setup ... 0 min, 0.004 sec ( 3.691%) Dispersion ... 0 min, 0.002 sec ( 2.300%) classical contributions ... 0 min, 0.000 sec ( 0.273%) integral evaluation ... 0 min, 0.015 sec ( 14.358%) iterations ... 0 min, 0.035 sec ( 33.576%) molecular gradient ... 0 min, 0.046 sec ( 44.347%) printout ... 0 min, 0.001 sec ( 1.401%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -104.495499469815 Eh :: :: total w/o Gsasa/hb -104.467008306272 Eh :: :: gradient norm 0.080850905872 Eh/a0 :: :: HOMO-LUMO gap 0.688994726042 eV :: ::.................................................:: :: SCC energy -105.846878065310 Eh :: :: -> isotropic ES 0.087962375986 Eh :: :: -> anisotropic ES 0.040999138840 Eh :: :: -> anisotropic XC 0.074646209205 Eh :: :: -> dispersion -0.115509768267 Eh :: :: -> Gsolv -0.031062973586 Eh :: :: -> Gelec -0.002571810042 Eh :: :: -> Gsasa -0.033015043416 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.344461264475 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000574 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 261 : : ANC micro-cycles 20 : : degrees of freedom 255 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0005109879206784E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010056 0.010156 0.010179 0.010198 0.010540 0.010637 0.010685 0.010739 0.011073 0.011105 0.011277 Highest eigenvalues 1.471033 1.471942 1.829370 1.830276 1.830696 1.877570 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -105.8468781 -0.105847E+03 0.110E-05 0.69 0.0 T 2 -105.8468781 0.221689E-11 0.208E-05 0.69 516.2 T 3 -105.8468781 -0.363798E-11 0.189E-06 0.69 5664.4 T SCC iter. ... 0 min, 0.030 sec gradient ... 0 min, 0.046 sec * total energy : -104.4954995 Eh change -0.7958079E-12 Eh gradient norm : 0.0808509 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3510489 α lambda -0.1369322E-01 maximum displ.: 0.1102267 α in ANC's #50, #66, #51, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -105.9222142 -0.105922E+03 0.210E-01 0.82 0.0 T 2 -105.9216378 0.576407E-03 0.344E-01 0.85 1.0 T 3 -105.9225754 -0.937577E-03 0.831E-02 0.83 1.0 T 4 -105.9225594 0.159897E-04 0.797E-02 0.82 1.0 T 5 -105.9225935 -0.341222E-04 0.154E-02 0.83 1.0 T 6 -105.9225953 -0.178158E-05 0.108E-02 0.83 1.0 T 7 -105.9225965 -0.124287E-05 0.399E-03 0.83 2.7 T 8 -105.9225966 -0.699569E-07 0.194E-03 0.83 5.5 T 9 -105.9225966 -0.258515E-07 0.140E-03 0.83 7.7 T 10 -105.9225967 -0.199488E-07 0.669E-04 0.83 16.0 T 11 -105.9225967 -0.825875E-08 0.239E-04 0.83 44.9 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.045 sec * total energy : -104.5043684 Eh change -0.8868909E-02 Eh gradient norm : 0.0342055 Eh/α predicted -0.7691110E-02 ( -13.28%) displ. norm : 0.3727912 α lambda -0.4859352E-02 maximum displ.: 0.1321917 α in ANC's #11, #15, #16, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -105.9660341 -0.105966E+03 0.178E-01 0.81 0.0 T 2 -105.9654998 0.534294E-03 0.316E-01 0.81 1.0 T 3 -105.9662918 -0.791989E-03 0.593E-02 0.81 1.0 T 4 -105.9662563 0.354835E-04 0.453E-02 0.81 1.0 T 5 -105.9662986 -0.422769E-04 0.171E-02 0.81 1.0 T 6 -105.9663023 -0.376275E-05 0.810E-03 0.81 1.3 T 7 -105.9663026 -0.236460E-06 0.381E-03 0.81 2.8 T 8 -105.9663027 -0.151849E-06 0.157E-03 0.81 6.8 T 9 -105.9663028 -0.404326E-07 0.131E-03 0.81 8.2 T 10 -105.9663028 -0.984113E-08 0.502E-04 0.81 21.4 T 11 -105.9663028 -0.339337E-08 0.193E-04 0.81 55.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.046 sec * total energy : -104.5061672 Eh change -0.1798783E-02 Eh gradient norm : 0.0171303 Eh/α predicted -0.2767348E-02 ( 53.85%) displ. norm : 0.3120634 α lambda -0.2440419E-02 maximum displ.: 0.1312443 α in ANC's #11, #35, #46, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -105.9644740 -0.105964E+03 0.154E-01 0.89 0.0 T 2 -105.9643913 0.826958E-04 0.232E-01 0.92 1.0 T 3 -105.9645719 -0.180592E-03 0.503E-02 0.90 1.0 T 4 -105.9645693 0.259276E-05 0.471E-02 0.90 1.0 T 5 -105.9645774 -0.810303E-05 0.168E-02 0.90 1.0 T 6 -105.9645798 -0.239568E-05 0.485E-03 0.90 2.2 T 7 -105.9645800 -0.211819E-06 0.296E-03 0.90 3.6 T 8 -105.9645800 -0.210033E-07 0.137E-03 0.90 7.8 T 9 -105.9645800 -0.928219E-08 0.812E-04 0.90 13.2 T 10 -105.9645800 -0.469493E-08 0.466E-04 0.90 23.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.045 sec * total energy : -104.5073593 Eh change -0.1192170E-02 Eh gradient norm : 0.0118978 Eh/α predicted -0.1339049E-02 ( 12.32%) displ. norm : 0.2370164 α lambda -0.9094176E-03 maximum displ.: 0.1350359 α in ANC's #11, #15, #12, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -105.9533378 -0.105953E+03 0.570E-02 0.90 0.0 T 2 -105.9533075 0.303031E-04 0.823E-02 0.90 1.0 T 3 -105.9533539 -0.464026E-04 0.265E-02 0.90 1.0 T 4 -105.9533533 0.592884E-06 0.223E-02 0.90 1.0 T 5 -105.9533554 -0.209358E-05 0.662E-03 0.90 1.6 T 6 -105.9533559 -0.461223E-06 0.215E-03 0.90 5.0 T 7 -105.9533559 -0.465093E-07 0.154E-03 0.90 6.9 T 8 -105.9533559 -0.817693E-08 0.556E-04 0.90 19.3 T 9 -105.9533559 -0.318924E-08 0.486E-04 0.90 22.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.045 sec * total energy : -104.5080360 Eh change -0.6766474E-03 Eh gradient norm : 0.0062319 Eh/α predicted -0.4802534E-03 ( -29.02%) displ. norm : 0.4458396 α lambda -0.1030343E-02 maximum displ.: 0.2399680 α in ANC's #11, #15, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -105.9448781 -0.105945E+03 0.898E-02 0.90 0.0 T 2 -105.9447863 0.918035E-04 0.138E-01 0.90 1.0 T 3 -105.9449165 -0.130216E-03 0.395E-02 0.90 1.0 T 4 -105.9449123 0.416158E-05 0.321E-02 0.90 1.0 T 5 -105.9449190 -0.662363E-05 0.978E-03 0.90 1.1 T 6 -105.9449203 -0.131981E-05 0.386E-03 0.90 2.8 T 7 -105.9449203 -0.730635E-07 0.236E-03 0.90 4.5 T 8 -105.9449204 -0.293828E-07 0.791E-04 0.90 13.6 T 9 -105.9449204 -0.472338E-08 0.618E-04 0.90 17.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.045 sec * total energy : -104.5087687 Eh change -0.7326973E-03 Eh gradient norm : 0.0074662 Eh/α predicted -0.6175749E-03 ( -15.71%) displ. norm : 0.4566049 α lambda -0.6891889E-03 maximum displ.: 0.2390094 α in ANC's #11, #15, #12, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -105.9465224 -0.105947E+03 0.846E-02 0.91 0.0 T 2 -105.9464472 0.751976E-04 0.135E-01 0.91 1.0 T 3 -105.9465506 -0.103450E-03 0.343E-02 0.91 1.0 T 4 -105.9465479 0.270815E-05 0.333E-02 0.91 1.0 T 5 -105.9465527 -0.481446E-05 0.734E-03 0.91 1.5 T 6 -105.9465532 -0.466796E-06 0.319E-03 0.91 3.4 T 7 -105.9465533 -0.840463E-07 0.172E-03 0.91 6.2 T 8 -105.9465533 -0.233412E-08 0.688E-04 0.91 15.6 T 9 -105.9465533 -0.956103E-08 0.479E-04 0.91 22.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.046 sec * total energy : -104.5093050 Eh change -0.5362850E-03 Eh gradient norm : 0.0090517 Eh/α predicted -0.4164460E-03 ( -22.35%) displ. norm : 0.4984303 α lambda -0.6632332E-03 maximum displ.: 0.2443878 α in ANC's #11, #12, #15, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -105.9517927 -0.105952E+03 0.770E-02 0.92 0.0 T 2 -105.9517622 0.304550E-04 0.106E-01 0.92 1.0 T 3 -105.9518043 -0.420475E-04 0.358E-02 0.92 1.0 T 4 -105.9518026 0.172947E-05 0.318E-02 0.92 1.0 T 5 -105.9518067 -0.416517E-05 0.509E-03 0.92 2.1 T 6 -105.9518070 -0.241643E-06 0.222E-03 0.92 4.8 T 7 -105.9518070 -0.353145E-07 0.155E-03 0.92 6.9 T 8 -105.9518070 -0.595202E-08 0.644E-04 0.92 16.7 T 9 -105.9518070 -0.939804E-08 0.287E-04 0.92 37.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.046 sec * total energy : -104.5098234 Eh change -0.5184359E-03 Eh gradient norm : 0.0077712 Eh/α predicted -0.4140013E-03 ( -20.14%) displ. norm : 0.4846796 α lambda -0.5476229E-03 maximum displ.: 0.2136029 α in ANC's #11, #12, #1, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -105.9577153 -0.105958E+03 0.644E-02 0.93 0.0 T 2 -105.9577064 0.888874E-05 0.681E-02 0.93 1.0 T 3 -105.9577231 -0.166863E-04 0.369E-02 0.93 1.0 T 4 -105.9577219 0.119638E-05 0.189E-02 0.93 1.0 T 5 -105.9577259 -0.403398E-05 0.621E-03 0.93 1.7 T 6 -105.9577262 -0.277328E-06 0.157E-03 0.93 6.8 T 7 -105.9577262 -0.383395E-08 0.139E-03 0.93 7.7 T 8 -105.9577262 -0.196087E-07 0.593E-04 0.93 18.1 T 9 -105.9577262 -0.653459E-08 0.231E-04 0.93 46.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.046 sec * total energy : -104.5102357 Eh change -0.4122630E-03 Eh gradient norm : 0.0053205 Eh/α predicted -0.3381351E-03 ( -17.98%) displ. norm : 0.4505257 α lambda -0.3786016E-03 maximum displ.: 0.1732770 α in ANC's #11, #1, #2, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -105.9594851 -0.105959E+03 0.573E-02 0.94 0.0 T 2 -105.9594750 0.100987E-04 0.608E-02 0.94 1.0 T 3 -105.9594950 -0.200128E-04 0.329E-02 0.94 1.0 T 4 -105.9594933 0.165787E-05 0.189E-02 0.94 1.0 T 5 -105.9594976 -0.425581E-05 0.678E-03 0.94 1.6 T 6 -105.9594979 -0.332738E-06 0.154E-03 0.94 7.0 T 7 -105.9594979 0.839313E-08 0.125E-03 0.94 8.6 T 8 -105.9594979 -0.299173E-07 0.689E-04 0.94 15.6 T 9 -105.9594980 -0.204385E-07 0.361E-04 0.94 29.7 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.046 sec * total energy : -104.5105057 Eh change -0.2700807E-03 Eh gradient norm : 0.0043110 Eh/α predicted -0.2277251E-03 ( -15.68%) displ. norm : 0.3727979 α lambda -0.2658827E-03 maximum displ.: 0.1562605 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -105.9598157 -0.105960E+03 0.468E-02 0.94 0.0 T 2 -105.9598066 0.906141E-05 0.466E-02 0.94 1.0 T 3 -105.9598229 -0.163152E-04 0.299E-02 0.94 1.0 T 4 -105.9598223 0.664547E-06 0.184E-02 0.94 1.0 T 5 -105.9598267 -0.442783E-05 0.591E-03 0.94 1.8 T 6 -105.9598270 -0.269562E-06 0.150E-03 0.94 7.1 T 7 -105.9598270 0.796713E-08 0.130E-03 0.94 8.3 T 8 -105.9598270 -0.424043E-07 0.565E-04 0.94 19.0 T 9 -105.9598270 -0.106396E-07 0.352E-04 0.94 30.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.046 sec * total energy : -104.5106848 Eh change -0.1790930E-03 Eh gradient norm : 0.0055204 Eh/α predicted -0.1514189E-03 ( -15.45%) displ. norm : 0.3013697 α lambda -0.2084666E-03 maximum displ.: 0.1352525 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -105.9593651 -0.105959E+03 0.352E-02 0.94 0.0 T 2 -105.9593609 0.422760E-05 0.426E-02 0.94 1.0 T 3 -105.9593696 -0.874027E-05 0.177E-02 0.94 1.0 T 4 -105.9593682 0.147035E-05 0.116E-02 0.94 1.0 T 5 -105.9593701 -0.194889E-05 0.329E-03 0.94 3.3 T 6 -105.9593702 -0.106019E-06 0.126E-03 0.94 8.5 T 7 -105.9593702 0.281680E-08 0.102E-03 0.94 10.5 T 8 -105.9593702 -0.927406E-08 0.522E-04 0.94 20.5 T 9 -105.9593702 -0.490066E-08 0.244E-04 0.94 44.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.046 sec * total energy : -104.5108428 Eh change -0.1579694E-03 Eh gradient norm : 0.0053109 Eh/α predicted -0.1137046E-03 ( -28.02%) displ. norm : 0.3425589 α lambda -0.2236128E-03 maximum displ.: 0.1565393 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -105.9578004 -0.105958E+03 0.389E-02 0.93 0.0 T 2 -105.9577951 0.522650E-05 0.509E-02 0.94 1.0 T 3 -105.9578032 -0.810498E-05 0.195E-02 0.93 1.0 T 4 -105.9578030 0.277211E-06 0.131E-02 0.93 1.0 T 5 -105.9578039 -0.894472E-06 0.299E-03 0.94 3.6 T 6 -105.9578040 -0.885466E-07 0.969E-04 0.94 11.1 T 7 -105.9578040 0.369629E-08 0.118E-03 0.94 9.1 T 8 -105.9578040 -0.713180E-08 0.408E-04 0.94 26.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.046 sec * total energy : -104.5110092 Eh change -0.1663554E-03 Eh gradient norm : 0.0045372 Eh/α predicted -0.1249275E-03 ( -24.90%) displ. norm : 0.3542768 α lambda -0.1907240E-03 maximum displ.: 0.1613520 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -105.9564844 -0.105956E+03 0.375E-02 0.93 0.0 T 2 -105.9564729 0.115371E-04 0.503E-02 0.93 1.0 T 3 -105.9564893 -0.164269E-04 0.197E-02 0.93 1.0 T 4 -105.9564875 0.173491E-05 0.134E-02 0.93 1.0 T 5 -105.9564901 -0.252073E-05 0.300E-03 0.93 3.6 T 6 -105.9564902 -0.117832E-06 0.112E-03 0.93 9.6 T 7 -105.9564902 0.343555E-08 0.113E-03 0.93 9.5 T 8 -105.9564902 -0.142990E-07 0.386E-04 0.93 27.8 T 9 -105.9564902 -0.221459E-08 0.256E-04 0.93 41.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.046 sec * total energy : -104.5111422 Eh change -0.1330283E-03 Eh gradient norm : 0.0037504 Eh/α predicted -0.1073339E-03 ( -19.32%) displ. norm : 0.2927181 α lambda -0.1330133E-03 maximum displ.: 0.1346546 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -105.9567646 -0.105957E+03 0.313E-02 0.93 0.0 T 2 -105.9567577 0.691600E-05 0.379E-02 0.93 1.0 T 3 -105.9567674 -0.970079E-05 0.183E-02 0.93 1.0 T 4 -105.9567663 0.108421E-05 0.113E-02 0.93 1.0 T 5 -105.9567683 -0.197777E-05 0.224E-03 0.93 4.8 T 6 -105.9567684 -0.104723E-06 0.851E-04 0.93 12.6 T 7 -105.9567684 0.241556E-09 0.897E-04 0.93 12.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.046 sec * total energy : -104.5112335 Eh change -0.9134004E-04 Eh gradient norm : 0.0030058 Eh/α predicted -0.7220597E-04 ( -20.95%) displ. norm : 0.2378798 α lambda -0.9112502E-04 maximum displ.: 0.1131792 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -105.9574425 -0.105957E+03 0.240E-02 0.93 0.0 T 2 -105.9574386 0.385339E-05 0.260E-02 0.94 1.0 T 3 -105.9574438 -0.515322E-05 0.155E-02 0.93 1.0 T 4 -105.9574434 0.430971E-06 0.935E-03 0.93 1.1 T 5 -105.9574447 -0.135146E-05 0.175E-03 0.93 6.1 T 6 -105.9574448 -0.644695E-07 0.685E-04 0.93 15.7 T 7 -105.9574448 0.227686E-09 0.662E-04 0.93 16.2 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.046 sec * total energy : -104.5112993 Eh change -0.6574329E-04 Eh gradient norm : 0.0023524 Eh/α predicted -0.4814267E-04 ( -26.77%) displ. norm : 0.2263595 α lambda -0.7558049E-04 maximum displ.: 0.1102630 α in ANC's #1, #9, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -105.9585840 -0.105959E+03 0.207E-02 0.94 0.0 T 2 -105.9585822 0.182291E-05 0.193E-02 0.94 1.0 T 3 -105.9585841 -0.193656E-05 0.144E-02 0.94 1.0 T 4 -105.9585843 -0.197806E-06 0.665E-03 0.94 1.6 T 5 -105.9585852 -0.902418E-06 0.109E-03 0.94 9.8 T 6 -105.9585852 -0.826108E-08 0.674E-04 0.94 15.9 T 7 -105.9585852 -0.420258E-08 0.419E-04 0.94 25.6 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.045 sec * total energy : -104.5113552 Eh change -0.5588106E-04 Eh gradient norm : 0.0023984 Eh/α predicted -0.3973158E-04 ( -28.90%) displ. norm : 0.2413434 α lambda -0.6946013E-04 maximum displ.: 0.1189166 α in ANC's #1, #9, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -105.9589439 -0.105959E+03 0.244E-02 0.94 0.0 T 2 -105.9589427 0.115325E-05 0.243E-02 0.95 1.0 T 3 -105.9589444 -0.166111E-05 0.152E-02 0.94 1.0 T 4 -105.9589445 -0.101373E-06 0.555E-03 0.95 1.9 T 5 -105.9589450 -0.444042E-06 0.195E-03 0.95 5.5 T 6 -105.9589450 -0.340425E-07 0.692E-04 0.95 15.5 T 7 -105.9589450 -0.451912E-08 0.520E-04 0.95 20.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.045 sec * total energy : -104.5114051 Eh change -0.4996541E-04 Eh gradient norm : 0.0025415 Eh/α predicted -0.3675671E-04 ( -26.44%) displ. norm : 0.2028036 α lambda -0.5119697E-04 maximum displ.: 0.1046744 α in ANC's #1, #9, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -105.9588661 -0.105959E+03 0.212E-02 0.95 0.0 T 2 -105.9588645 0.156679E-05 0.276E-02 0.95 1.0 T 3 -105.9588673 -0.275121E-05 0.105E-02 0.95 1.0 T 4 -105.9588669 0.319619E-06 0.536E-03 0.95 2.0 T 5 -105.9588674 -0.463602E-06 0.234E-03 0.95 4.6 T 6 -105.9588674 -0.483094E-07 0.522E-04 0.95 20.5 T 7 -105.9588674 -0.260582E-08 0.413E-04 0.95 26.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.046 sec * total energy : -104.5114403 Eh change -0.3522753E-04 Eh gradient norm : 0.0019947 Eh/α predicted -0.2665285E-04 ( -24.34%) displ. norm : 0.1851040 α lambda -0.2891745E-04 maximum displ.: 0.0991682 α in ANC's #1, #9, #11, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -105.9589621 -0.105959E+03 0.236E-02 0.95 0.0 T 2 -105.9589592 0.285302E-05 0.346E-02 0.95 1.0 T 3 -105.9589637 -0.446445E-05 0.101E-02 0.95 1.1 T 4 -105.9589633 0.355478E-06 0.775E-03 0.95 1.4 T 5 -105.9589638 -0.450879E-06 0.201E-03 0.95 5.3 T 6 -105.9589638 -0.533473E-07 0.476E-04 0.95 22.5 T 7 -105.9589638 -0.121528E-08 0.420E-04 0.95 25.5 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.046 sec * total energy : -104.5114639 Eh change -0.2357259E-04 Eh gradient norm : 0.0015550 Eh/α predicted -0.1467996E-04 ( -37.72%) displ. norm : 0.0691732 α lambda -0.1451684E-04 maximum displ.: 0.0392594 α in ANC's #1, #9, #14, ... * RMSD in coord.: 0.5201828 α energy gain -0.1596445E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9443629077932937E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010056 0.010134 0.010183 0.010236 0.010546 0.010679 0.010704 0.010888 0.011120 0.011206 0.011322 Highest eigenvalues 1.529593 1.531916 1.834794 1.918811 1.920105 1.921828 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -105.9579877 -0.105958E+03 0.115E-02 0.95 0.0 T 2 -105.9579872 0.465962E-06 0.169E-02 0.95 1.0 T 3 -105.9579881 -0.814248E-06 0.476E-03 0.95 2.3 T 4 -105.9579880 0.567363E-07 0.238E-03 0.95 4.5 T 5 -105.9579881 -0.737142E-07 0.115E-03 0.95 9.3 T 6 -105.9579881 -0.735528E-08 0.302E-04 0.95 35.5 T 7 -105.9579881 -0.780659E-09 0.194E-04 0.95 55.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.045 sec * total energy : -104.5114778 Eh change -0.1391482E-04 Eh gradient norm : 0.0013617 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0341960 α lambda -0.9986659E-05 maximum displ.: 0.0129926 α in ANC's #1, #9, #14, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -105.9589035 -0.105959E+03 0.785E-03 0.95 0.0 T 2 -105.9589034 0.133314E-06 0.106E-02 0.95 1.0 T 3 -105.9589037 -0.353468E-06 0.343E-03 0.95 3.1 T 4 -105.9589037 0.143807E-07 0.279E-03 0.95 3.8 T 5 -105.9589037 -0.316578E-07 0.953E-04 0.95 11.3 T 6 -105.9589037 -0.837190E-08 0.200E-04 0.95 53.5 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.046 sec * total energy : -104.5114881 Eh change -0.1025920E-04 Eh gradient norm : 0.0007411 Eh/α predicted -0.4999951E-05 ( -51.26%) displ. norm : 0.0921872 α lambda -0.1737648E-04 maximum displ.: 0.0384982 α in ANC's #1, #9, #14, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -105.9599021 -0.105960E+03 0.159E-02 0.94 0.0 T 2 -105.9599019 0.230307E-06 0.172E-02 0.94 1.0 T 3 -105.9599027 -0.761405E-06 0.942E-03 0.94 1.1 T 4 -105.9599028 -0.100092E-06 0.379E-03 0.94 2.8 T 5 -105.9599029 -0.970945E-07 0.191E-03 0.94 5.6 T 6 -105.9599029 -0.203111E-07 0.481E-04 0.94 22.3 T 7 -105.9599029 -0.165450E-08 0.258E-04 0.94 41.5 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.045 sec * total energy : -104.5114972 Eh change -0.9120601E-05 Eh gradient norm : 0.0020197 Eh/α predicted -0.8729982E-05 ( -4.28%) displ. norm : 0.0466996 α lambda -0.1438947E-04 maximum displ.: 0.0193736 α in ANC's #1, #9, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -105.9592945 -0.105959E+03 0.101E-02 0.94 0.0 T 2 -105.9592942 0.247750E-06 0.137E-02 0.94 1.0 T 3 -105.9592947 -0.533341E-06 0.429E-03 0.94 2.5 T 4 -105.9592947 0.530630E-07 0.362E-03 0.94 3.0 T 5 -105.9592948 -0.791331E-07 0.866E-04 0.94 12.4 T 6 -105.9592948 -0.786625E-08 0.258E-04 0.94 41.6 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.045 sec * total energy : -104.5115078 Eh change -0.1054002E-04 Eh gradient norm : 0.0014827 Eh/α predicted -0.7210818E-05 ( -31.59%) displ. norm : 0.1091192 α lambda -0.1469521E-04 maximum displ.: 0.0493558 α in ANC's #1, #9, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -105.9578997 -0.105958E+03 0.170E-02 0.95 0.0 T 2 -105.9578992 0.553296E-06 0.199E-02 0.95 1.0 T 3 -105.9579002 -0.104278E-05 0.897E-03 0.95 1.2 T 4 -105.9579001 0.163085E-06 0.594E-03 0.95 1.8 T 5 -105.9579003 -0.281792E-06 0.119E-03 0.95 9.0 T 6 -105.9579004 -0.205719E-07 0.406E-04 0.95 26.4 T 7 -105.9579004 -0.206690E-08 0.290E-04 0.95 37.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.045 sec * total energy : -104.5115200 Eh change -0.1228076E-04 Eh gradient norm : 0.0012874 Eh/α predicted -0.7387433E-05 ( -39.85%) displ. norm : 0.0883385 α lambda -0.1001006E-04 maximum displ.: 0.0427276 α in ANC's #1, #9, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -105.9577758 -0.105958E+03 0.114E-02 0.95 0.0 T 2 -105.9577756 0.251372E-06 0.957E-03 0.95 1.1 T 3 -105.9577756 0.154452E-07 0.960E-03 0.95 1.1 T 4 -105.9577759 -0.306381E-06 0.210E-03 0.95 5.1 T 5 -105.9577761 -0.172662E-06 0.623E-04 0.95 17.2 T 6 -105.9577761 -0.684976E-08 0.242E-04 0.95 44.3 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.045 sec * total energy : -104.5115315 Eh change -0.1142429E-04 Eh gradient norm : 0.0011266 Eh/α predicted -0.5026521E-05 ( -56.00%) displ. norm : 0.1825919 α lambda -0.1941188E-04 maximum displ.: 0.0899480 α in ANC's #1, #9, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -105.9580354 -0.105958E+03 0.237E-02 0.95 0.0 T 2 -105.9580341 0.129381E-05 0.200E-02 0.94 1.0 T 3 -105.9580347 -0.515248E-06 0.186E-02 0.95 1.0 T 4 -105.9580360 -0.134140E-05 0.830E-03 0.95 1.3 T 5 -105.9580368 -0.753056E-06 0.172E-03 0.95 6.2 T 6 -105.9580368 -0.419055E-07 0.488E-04 0.95 21.9 T 7 -105.9580368 -0.512307E-08 0.326E-04 0.95 32.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.045 sec * total energy : -104.5115502 Eh change -0.1869354E-04 Eh gradient norm : 0.0012999 Eh/α predicted -0.9870793E-05 ( -47.20%) displ. norm : 0.1514441 α lambda -0.1055038E-04 maximum displ.: 0.0790736 α in ANC's #1, #9, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -105.9583246 -0.105958E+03 0.188E-02 0.95 0.0 T 2 -105.9583243 0.265103E-06 0.142E-02 0.95 1.0 T 3 -105.9583235 0.817259E-06 0.172E-02 0.95 1.0 T 4 -105.9583247 -0.118990E-05 0.324E-03 0.95 3.3 T 5 -105.9583250 -0.296696E-06 0.110E-03 0.95 9.8 T 6 -105.9583250 -0.768156E-08 0.409E-04 0.95 26.2 T 7 -105.9583250 -0.114186E-08 0.176E-04 0.95 61.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.045 sec * total energy : -104.5115626 Eh change -0.1248624E-04 Eh gradient norm : 0.0011229 Eh/α predicted -0.5332891E-05 ( -57.29%) displ. norm : 0.1760367 α lambda -0.1245016E-04 maximum displ.: 0.0970579 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -105.9587984 -0.105959E+03 0.208E-02 0.95 0.0 T 2 -105.9587983 0.303807E-07 0.147E-02 0.95 1.0 T 3 -105.9587973 0.104434E-05 0.196E-02 0.95 1.0 T 4 -105.9587986 -0.125350E-05 0.276E-03 0.95 3.9 T 5 -105.9587988 -0.237383E-06 0.133E-03 0.95 8.1 T 6 -105.9587988 -0.110258E-07 0.458E-04 0.95 23.4 T 7 -105.9587988 -0.116385E-08 0.254E-04 0.95 42.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.045 sec * total energy : -104.5115775 Eh change -0.1481812E-04 Eh gradient norm : 0.0008007 Eh/α predicted -0.6311707E-05 ( -57.41%) displ. norm : 0.1933417 α lambda -0.1259838E-04 maximum displ.: 0.1135173 α in ANC's #1, #2, #9, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -105.9588892 -0.105959E+03 0.215E-02 0.95 0.0 T 2 -105.9588893 -0.102410E-06 0.139E-02 0.95 1.0 T 3 -105.9588877 0.158181E-05 0.196E-02 0.95 1.0 T 4 -105.9588894 -0.170644E-05 0.237E-03 0.95 4.5 T 5 -105.9588896 -0.208744E-06 0.106E-03 0.95 10.1 T 6 -105.9588896 -0.741103E-08 0.539E-04 0.95 19.9 T 7 -105.9588897 -0.303375E-08 0.356E-04 0.95 30.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.045 sec * total energy : -104.5115918 Eh change -0.1431138E-04 Eh gradient norm : 0.0007844 Eh/α predicted -0.6407795E-05 ( -55.23%) displ. norm : 0.1454038 α lambda -0.9807010E-05 maximum displ.: 0.0929828 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -105.9589653 -0.105959E+03 0.151E-02 0.95 0.0 T 2 -105.9589653 0.268346E-08 0.940E-03 0.96 1.1 T 3 -105.9589633 0.205309E-05 0.139E-02 0.95 1.0 T 4 -105.9589655 -0.219078E-05 0.273E-03 0.95 3.9 T 5 -105.9589656 -0.117991E-06 0.726E-04 0.95 14.8 T 6 -105.9589656 -0.685156E-08 0.330E-04 0.95 32.5 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.046 sec * total energy : -104.5116034 Eh change -0.1166821E-04 Eh gradient norm : 0.0008200 Eh/α predicted -0.4952831E-05 ( -57.55%) displ. norm : 0.1128085 α lambda -0.9809221E-05 maximum displ.: 0.0773066 α in ANC's #1, #2, #12, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -105.9590726 -0.105959E+03 0.107E-02 0.96 0.0 T 2 -105.9590725 0.534923E-07 0.775E-03 0.96 1.4 T 3 -105.9590722 0.387139E-06 0.101E-02 0.96 1.1 T 4 -105.9590727 -0.538257E-06 0.152E-03 0.96 7.0 T 5 -105.9590727 -0.419603E-07 0.551E-04 0.96 19.5 T 6 -105.9590727 -0.455164E-08 0.201E-04 0.96 53.4 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.045 sec * total energy : -104.5116151 Eh change -0.1171200E-04 Eh gradient norm : 0.0008434 Eh/α predicted -0.4934084E-05 ( -57.87%) displ. norm : 0.1140192 α lambda -0.1109901E-04 maximum displ.: 0.0796477 α in ANC's #1, #6, #12, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -105.9588164 -0.105959E+03 0.110E-02 0.95 0.0 T 2 -105.9588163 0.731240E-07 0.944E-03 0.95 1.1 T 3 -105.9588164 -0.601192E-07 0.817E-03 0.95 1.3 T 4 -105.9588165 -0.164434E-06 0.238E-03 0.95 4.5 T 5 -105.9588166 -0.589171E-07 0.102E-03 0.95 10.5 T 6 -105.9588166 -0.129218E-07 0.336E-04 0.95 31.9 T 7 -105.9588166 -0.166182E-09 0.278E-04 0.95 38.6 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.046 sec * total energy : -104.5116281 Eh change -0.1295818E-04 Eh gradient norm : 0.0007618 Eh/α predicted -0.5584992E-05 ( -56.90%) displ. norm : 0.1017623 α lambda -0.8318979E-05 maximum displ.: 0.0731876 α in ANC's #1, #6, #12, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -105.9584441 -0.105958E+03 0.967E-03 0.95 0.0 T 2 -105.9584438 0.257657E-06 0.904E-03 0.95 1.2 T 3 -105.9584442 -0.418122E-06 0.665E-03 0.95 1.6 T 4 -105.9584443 -0.707947E-07 0.342E-03 0.95 3.1 T 5 -105.9584444 -0.113116E-06 0.117E-03 0.95 9.1 T 6 -105.9584444 -0.363068E-07 0.346E-04 0.95 31.0 T 7 -105.9584444 0.593062E-09 0.298E-04 0.95 36.0 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.045 sec * total energy : -104.5116379 Eh change -0.9844474E-05 Eh gradient norm : 0.0005907 Eh/α predicted -0.4183268E-05 ( -57.51%) displ. norm : 0.0774656 α lambda -0.5797389E-05 maximum displ.: 0.0579278 α in ANC's #1, #6, #32, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -105.9585802 -0.105959E+03 0.851E-03 0.95 0.0 T 2 -105.9585796 0.684329E-06 0.907E-03 0.95 1.2 T 3 -105.9585806 -0.106719E-05 0.570E-03 0.95 1.9 T 4 -105.9585806 -0.224323E-08 0.316E-03 0.95 3.4 T 5 -105.9585808 -0.124337E-06 0.122E-03 0.95 8.8 T 6 -105.9585808 -0.710343E-07 0.292E-04 0.95 36.7 T 7 -105.9585808 -0.198668E-10 0.257E-04 0.95 41.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.046 sec * total energy : -104.5116445 Eh change -0.6581661E-05 Eh gradient norm : 0.0004642 Eh/α predicted -0.2908089E-05 ( -55.82%) displ. norm : 0.0600211 α lambda -0.4444093E-05 maximum displ.: 0.0462659 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -105.9587117 -0.105959E+03 0.655E-03 0.95 0.0 T 2 -105.9587113 0.379300E-06 0.722E-03 0.95 1.5 T 3 -105.9587119 -0.626776E-06 0.420E-03 0.95 2.6 T 4 -105.9587119 0.288991E-07 0.247E-03 0.95 4.3 T 5 -105.9587120 -0.770384E-07 0.906E-04 0.95 11.8 T 6 -105.9587120 -0.422481E-07 0.197E-04 0.95 54.4 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.045 sec * total energy : -104.5116495 Eh change -0.4955979E-05 Eh gradient norm : 0.0004016 Eh/α predicted -0.2228188E-05 ( -55.04%) displ. norm : 0.0524313 α lambda -0.3506093E-05 maximum displ.: 0.0394439 α in ANC's #1, #6, #9, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 36 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0161500 Eh -10.1343 kcal/mol total RMSD : 0.5685560 a0 0.3009 Å total power (kW/mol): -1.1778296 (step) -8.1660 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.193 sec optimizer setup ... 0 min, 0.002 sec ( 0.029%) model hessian ... 0 min, 0.433 sec ( 8.346%) ANC generation ... 0 min, 0.016 sec ( 0.316%) coordinate transformation ... 0 min, 0.002 sec ( 0.048%) single point calculation ... 0 min, 4.693 sec ( 90.374%) optimization log ... 0 min, 0.018 sec ( 0.341%) hessian update ... 0 min, 0.003 sec ( 0.054%) rational function ... 0 min, 0.014 sec ( 0.264%) ================ final structure: ================ 87 xtb: 6.5.1 (b24c23e) N -3.97612660032943 -3.40066332273603 2.39614602753860 C -4.01938038338701 -4.09522709435763 1.12791385850338 C -3.18380251110703 -5.36790432139228 1.24295351399512 N -3.64925992161649 -6.07595984866924 2.42728582920283 C -4.80067515039638 -6.92158801794052 2.11649967671636 C -5.80018907860758 -6.80579896679337 3.27550249712689 N -5.99167001944505 -5.41130276365472 3.56621040863971 Mo -4.23426797352516 -4.47910957735715 4.07685135850722 N -2.35744638097576 -5.01676717219836 4.70569265677134 C -1.64309464320558 -5.90782890163405 3.81126493652063 C -2.59642065086703 -6.83973192715651 3.07142976175314 H -0.92888772993530 -6.55226890786543 4.34691049347206 H -1.04466131356303 -5.33578240849208 3.07619795845825 H -3.06052459712105 -7.50742344274424 3.80473132297007 H -2.03710483756626 -7.45529817327708 2.34308231116454 H -6.72465640544205 -7.32839232360246 3.00255906190680 H -5.38224427181701 -7.33540949305670 4.15168244282837 H -5.28885162654248 -6.54678405392718 1.21424090398735 H -4.49582305597054 -7.96344088810592 1.93578332400815 H -3.62639803766171 -3.49814983260142 0.29693147423324 H -5.05826713662592 -4.36419409842112 0.87232649960566 H -2.13887756924120 -5.07731879003239 1.37839724959191 H -3.25352240208787 -5.99248919518498 0.33768922112201 C -1.59442431938029 0.33417175415115 0.98185661285031 C -1.49056839381318 -0.52518871439139 1.98626407378719 C -0.69354940633402 -0.19824502480873 3.21513502314962 C -2.09868306753104 -1.89876384594863 1.93415684919728 C -3.62175520016468 -1.99459668249360 2.28939014002008 C -4.47297743392087 -1.24214056715904 1.24548020872492 C -3.86254926246751 -1.30130930579225 3.63169772865856 C -7.16029296114026 -5.96788767261666 6.54595282143996 C -8.04804677944868 -5.25197940891498 5.87134584560401 C -8.85319699306694 -4.16976782231905 6.52678113024962 C -8.34985990832874 -5.52947238346834 4.42694962167111 C -7.33288213762490 -4.90495206639458 3.40951079682931 C -7.89975398076677 -5.18101117257743 1.99246315236494 C -7.30692959330085 -3.38545608786714 3.58532099027574 C -2.64396092474642 -6.05486074782900 8.93013038599146 C -2.53251677374228 -6.29238907052005 7.63001078001936 C -3.60570029231909 -6.98771984565249 6.85541046630430 C -1.31841248732619 -5.88070322301810 6.85051984304567 C -1.54674128698563 -4.67698891167589 5.86932099206418 C -0.15209426320626 -4.16408492598761 5.43169468742098 C -2.18066573412831 -3.55219971496126 6.68942367517998 H -1.15425284175432 1.31695501749061 1.02717036564027 H -2.12281673531726 0.09583138816517 0.07441498360483 H -1.24868358868225 -0.43736948317387 4.11868254037886 H -0.41797024522616 0.85351687307377 3.23487739205705 H 0.22218935331213 -0.79165750914625 3.22290249222045 H -1.58355128323709 -2.55466747547119 2.64371908304293 H -1.95885477470565 -2.30638244294361 0.92990465045462 H -4.29482867869608 -0.17365372381172 1.32839297550346 H -5.52746441095167 -1.43279992997809 1.43478192420877 H -4.24755395531631 -1.54069247657258 0.22484546152217 H -4.90998902213718 -1.39983514789787 3.90966052909735 H -3.26015241636103 -1.77869638711841 4.40195857363417 H -3.60770167428634 -0.24658114308725 3.55899990427249 H -6.61633770150778 -6.77483719412525 6.08724298276173 H -6.94457817920747 -5.77659507840727 7.58470619452377 H -9.91198849033560 -4.43041340095800 6.50039347708946 H -8.72809441619733 -3.22511355382439 6.00427537700411 H -8.55477159820299 -4.03658697604722 7.56330993546614 H -8.36122290071835 -6.61030929290972 4.26853420795878 H -9.34128031484439 -5.14420750366684 4.18224165045318 H -8.05124929198157 -6.24190446938350 1.80658377795187 H -7.21599056655131 -4.78999078419233 1.24133404225478 H -8.85848570352544 -4.68121934018141 1.87282063602901 H -8.30482978035248 -2.96770445819168 3.46160013548328 H -6.92069888623456 -3.14129489333088 4.56837053410246 H -6.64248118870889 -2.95622791774638 2.83675906006987 H -3.51325338099910 -6.35640739852999 9.49120348656668 H -1.87275304926123 -5.55046484000817 9.48826005877991 H -4.00282059111084 -6.29669657746969 6.08885107309803 H -3.19970551528050 -7.86488016607761 6.34985888576873 H -4.41644134737308 -7.30391550046821 7.50732355574841 H -0.52998714742437 -5.58595457833468 7.54552130129232 H -0.95349313925570 -6.74380014888045 6.28830341747488 H 0.47893550466612 -4.96131951684787 5.04660941982252 H 0.36015075719709 -3.70937563410325 6.27620155947383 H -0.27392983369990 -3.40904386256757 4.65671911803613 H -3.15854530845817 -3.85936027461016 7.04193095624215 H -1.55452872395188 -3.32733697465987 7.55081466550458 H -2.28207102832867 -2.65479910299045 6.08303497920040 N -4.88139548398440 -3.68540974061260 5.51064100161078 N -5.50182433515340 -2.93243545332545 6.45547685693327 H -5.07827364384430 -2.01027690995160 6.56620112961842 H -5.57050694513002 -3.40569505569378 7.35531103457823 Bond Distances (Angstroems) --------------------------- N1-C2=1.4466 N1-Mo8=2.0136 N1-C28=1.4540 C2-N1=1.4466 C2-C3=1.5268 C2-H20=1.0961 C2-H21=1.1032 C3-C2=1.5268 C3-N4=1.4562 C3-H22=1.0930 C3-H23=1.1020 N4-C3=1.4562 N4-C5=1.4620 N4-Mo8=2.3692 N4-C11=1.4515 C5-N4=1.4620 C5-C6=1.5348 C5-H18=1.0922 C5-H19=1.1005 C6-C5=1.5348 C6-N7=1.4373 C6-H16=1.0965 C6-H17=1.1058 N7-C6=1.4373 N7-Mo8=2.0538 N7-C35=1.4421 Mo8-N1=2.0136 Mo8-N4=2.3692 Mo8-N7=2.0538 Mo8-N9=2.0511 Mo8-N84=1.7620 N9-Mo8=2.0511 N9-C10=1.4506 N9-C42=1.4583 C10-N9=1.4506 C10-C11=1.5247 C10-H12=1.1010 C10-H13=1.1071 C11-N4=1.4515 C11-C10=1.5247 C11-H14=1.0950 C11-H15=1.1056 H12-C10=1.1010 H13-C10=1.1071 H14-C11=1.0950 H15-C11=1.1056 H16-C6=1.0965 H17-C6=1.1058 H18-C5=1.0922 H19-C5=1.1005 H20-C2=1.0961 H21-C2=1.1032 H22-C3=1.0930 H23-C3=1.1020 C24-C25=1.3259 C24-H45=1.0778 C24-H46=1.0768 C25-C24=1.3259 C25-C26=1.5008 C25-C27=1.5031 C26-C25=1.5008 C26-H47=1.0871 C26-H48=1.0874 C26-H49=1.0912 C27-C25=1.5031 C27-C28=1.5669 C27-H50=1.0950 C27-H51=1.0928 C28-N1=1.4540 C28-C27=1.5669 C28-C29=1.5429 C28-C30=1.5298 C29-C28=1.5429 C29-H52=1.0864 C29-H53=1.0882 C29-H54=1.0870 C30-C28=1.5298 C30-H55=1.0882 C30-H56=1.0882 C30-H57=1.0875 C31-C32=1.3250 C31-H58=1.0759 C31-H59=1.0780 C32-C31=1.3250 C32-C33=1.4997 C32-C34=1.5015 C33-C32=1.4997 C33-H60=1.0907 C33-H61=1.0868 C33-H62=1.0868 C34-C32=1.5015 C34-C35=1.5683 C34-H63=1.0924 C34-H64=1.0914 C35-N7=1.4421 C35-C34=1.5683 C35-C36=1.5510 C35-C37=1.5299 C36-C35=1.5510 C36-H65=1.0877 C36-H66=1.0884 C36-H67=1.0878 C37-C35=1.5299 C37-H68=1.0889 C37-H69=1.0841 C37-H70=1.0891 C38-C39=1.3263 C38-H71=1.0777 C38-H72=1.0774 C39-C38=1.3263 C39-C40=1.4951 C39-C41=1.5004 C40-C39=1.4951 C40-H73=1.1058 C40-H74=1.0908 C40-H75=1.0873 C41-C39=1.5004 C41-C42=1.5697 C41-H76=1.0916 C41-H77=1.0928 C42-N9=1.4583 C42-C41=1.5697 C42-C43=1.5491 C42-C44=1.5296 C43-C42=1.5491 C43-H78=1.0872 C43-H79=1.0874 C43-H80=1.0888 C44-C42=1.5296 C44-H81=1.0839 C44-H82=1.0884 C44-H83=1.0878 H45-C24=1.0778 H46-C24=1.0768 H47-C26=1.0871 H48-C26=1.0874 H49-C26=1.0912 H50-C27=1.0950 H51-C27=1.0928 H52-C29=1.0864 H53-C29=1.0882 H54-C29=1.0870 H55-C30=1.0882 H56-C30=1.0882 H57-C30=1.0875 H58-C31=1.0759 H59-C31=1.0780 H60-C33=1.0907 H61-C33=1.0868 H62-C33=1.0868 H63-C34=1.0924 H64-C34=1.0914 H65-C36=1.0877 H66-C36=1.0884 H67-C36=1.0878 H68-C37=1.0889 H69-C37=1.0841 H70-C37=1.0891 H71-C38=1.0777 H72-C38=1.0774 H73-C40=1.1058 H74-C40=1.0908 H75-C40=1.0873 H76-C41=1.0916 H77-C41=1.0928 H78-C43=1.0872 H79-C43=1.0874 H80-C43=1.0888 H81-C44=1.0839 H82-C44=1.0884 H83-C44=1.0878 N84-Mo8=1.7620 N84-N85=1.3582 N85-N84=1.3582 N85-H86=1.0208 N85-H87=1.0190 H86-N85=1.0208 H87-N85=1.0190 C H Rav=1.0903 sigma=0.0076 Rmin=1.0759 Rmax=1.1071 51 C C Rav=1.5001 sigma=0.0747 Rmin=1.3250 Rmax=1.5697 21 N H Rav=1.0199 sigma=0.0009 Rmin=1.0190 Rmax=1.0208 2 N C Rav=1.4510 sigma=0.0074 Rmin=1.4373 Rmax=1.4620 9 N N Rav=1.3582 sigma=0.0000 Rmin=1.3582 Rmax=1.3582 1 Mo N Rav=2.0499 sigma=0.1930 Rmin=1.7620 Rmax=2.3692 5 selected bond angles (degree) -------------------- Mo8-N1-C2=118.08 C28-N1-C2=114.03 C28-N1-Mo8=127.62 C3-C2-N1=108.53 H20-C2-N1=113.10 H20-C2-C3=108.36 H21-C2-N1=110.39 H21-C2-C3=109.25 H21-C2-H20=107.15 N4-C3-C2=106.96 H22-C3-C2=108.12 H22-C3-N4=109.52 H23-C3-C2=112.08 H23-C3-N4=111.86 H23-C3-H22=108.24 C5-N4-C3=111.10 Mo8-N4-C3=108.51 Mo8-N4-C5=110.08 C11-N4-C3=112.64 C11-N4-C5=111.18 C11-N4-Mo8=102.99 C6-C5-N4=107.98 H18-C5-N4=109.22 H18-C5-C6=107.87 H19-C5-N4=111.37 H19-C5-C6=112.08 H19-C5-H18=108.24 N7-C6-C5=108.22 H16-C6-C5=108.97 H16-C6-N7=113.61 H17-C6-C5=108.42 H17-C6-N7=110.78 H17-C6-H16=106.72 Mo8-N7-C6=112.13 C35-N7-C6=116.27 C35-N7-Mo8=131.56 N4-Mo8-N1= 75.41 N7-Mo8-N1= 98.35 N7-Mo8-N4= 74.47 N9-Mo8-N1=106.20 N9-Mo8-N4= 79.10 N9-Mo8-N7=137.75 N84-Mo8-N1=119.02 N84-Mo8-N4=163.92 N84-Mo8-N7= 95.31 N84-Mo8-N9=101.81 C10-N9-Mo8=115.00 C42-N9-Mo8=133.81 C42-N9-C10=111.18 C11-C10-N9=111.51 H12-C10-N9=112.27 H12-C10-C11=106.49 H13-C10-N9=110.99 H13-C10-C11=109.37 H13-C10-H12=105.95 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=314.74 C3-C2-N1-C28=129.33 H20-C2-N1-Mo8=194.46 H20-C2-N1-C28= 9.06 H21-C2-N1-Mo8= 74.43 H21-C2-N1-C28=249.03 N4-C3-C2-N1= 51.65 N4-C3-C2-H20=174.83 N4-C3-C2-H21=291.25 H22-C3-C2-N1=293.80 H22-C3-C2-H20= 56.98 H22-C3-C2-H21=173.39 H23-C3-C2-N1=174.59 H23-C3-C2-H20=297.77 H23-C3-C2-H21= 54.18 C5-N4-C3-C2= 85.51 C5-N4-C3-H22=202.44 C5-N4-C3-H23=322.43 Mo8-N4-C3-C2=324.35 Mo8-N4-C3-H22= 81.28 Mo8-N4-C3-H23=201.28 C11-N4-C3-C2=210.99 C11-N4-C3-H22=327.93 C11-N4-C3-H23= 87.92 C6-C5-N4-C3=220.53 C6-C5-N4-Mo8=340.76 C6-C5-N4-C11= 94.23 H18-C5-N4-C3=337.58 H18-C5-N4-Mo8= 97.81 H18-C5-N4-C11=211.28 H19-C5-N4-C3= 97.08 H19-C5-N4-Mo8=217.30 H19-C5-N4-C11=330.78 N7-C6-C5-N4= 48.74 N7-C6-C5-H18=290.82 N7-C6-C5-H19=171.76 H16-C6-C5-N4=172.73 H16-C6-C5-H18= 54.81 H16-C6-C5-H19=295.75 H17-C6-C5-N4=288.52 H17-C6-C5-H18=170.60 H17-C6-C5-H19= 51.54 Mo8-N7-C6-C5=300.99 Mo8-N7-C6-H16=179.83 Mo8-N7-C6-H17= 59.73 C35-N7-C6-C5=118.90 C35-N7-C6-H16=357.74 C35-N7-C6-H17=237.64 N4-Mo8-N1-C2= 18.84 N4-Mo8-N1-C28=205.08 N7-Mo8-N1-C2=307.37 N7-Mo8-N1-C28=133.61 N9-Mo8-N1-C2= 92.63 N9-Mo8-N1-C28=278.87 N84-Mo8-N1-C2=206.52 N84-Mo8-N1-C28= 32.76 N1-Mo8-N4-C3= 11.18 N1-Mo8-N4-C5=249.40 N1-Mo8-N4-C11=130.78 N7-Mo8-N4-C3=114.37 N7-Mo8-N4-C5=352.59 N7-Mo8-N4-C11=233.96 N9-Mo8-N4-C3=261.08 N9-Mo8-N4-C5=139.30 N9-Mo8-N4-C11= 20.67 N84-Mo8-N4-C3=166.25 N84-Mo8-N4-C5= 44.47 N84-Mo8-N4-C11=285.84 N1-Mo8-N7-C6=107.72 N1-Mo8-N7-C35=290.22 N4-Mo8-N7-C6= 35.48 N4-Mo8-N7-C35=217.98 N9-Mo8-N7-C6=342.20 N9-Mo8-N7-C35=164.70 N84-Mo8-N7-C6=228.12 N84-Mo8-N7-C35= 50.62 C10-N9-Mo8-N1=294.92 C10-N9-Mo8-N4= 6.07 C10-N9-Mo8-N7= 57.93 C10-N9-Mo8-N84=169.69 C42-N9-Mo8-N1=113.54 C42-N9-Mo8-N4=184.70 C42-N9-Mo8-N7=236.56 C42-N9-Mo8-N84=348.32 C11-C10-N9-Mo8=328.08 C11-C10-N9-C42=149.14 H12-C10-N9-Mo8=208.66 H12-C10-N9-C42= 29.72 H13-C10-N9-Mo8= 90.29 H13-C10-N9-C42=271.35 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 195 : : # atomic orbitals 194 : : # shells 122 : : # electrons 197 : : 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 -105.9587120 -0.105959E+03 0.173E-04 0.95 0.0 T 2 -105.9587120 0.250751E-09 0.316E-04 0.95 34.0 T 3 -105.9587120 -0.426539E-09 0.520E-05 0.95 206.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6655386 -18.1102 ... ... ... ... 93 2.0000 -0.3619785 -9.8499 94 2.0000 -0.3373441 -9.1796 95 2.0000 -0.3259900 -8.8706 96 2.0000 -0.3174272 -8.6376 97 2.0000 -0.3138984 -8.5416 98 2.0000 -0.2961108 -8.0576 99 1.0000 -0.2365435 -6.4367 (HOMO) 100 -0.2015408 -5.4842 (LUMO) 101 -0.1893737 -5.1531 102 -0.1890688 -5.1448 103 -0.1835133 -4.9937 104 -0.1765260 -4.8035 ... ... ... 194 1.8127584 49.3277 ------------------------------------------------------------- HL-Gap 0.0350027 Eh 0.9525 eV Fermi-level -0.2426847 Eh -6.6038 eV SCC (total) 0 d, 0 h, 0 min, 0.092 sec SCC setup ... 0 min, 0.002 sec ( 2.616%) Dispersion ... 0 min, 0.001 sec ( 1.409%) classical contributions ... 0 min, 0.000 sec ( 0.236%) integral evaluation ... 0 min, 0.010 sec ( 10.661%) iterations ... 0 min, 0.032 sec ( 34.293%) molecular gradient ... 0 min, 0.045 sec ( 49.184%) printout ... 0 min, 0.001 sec ( 1.538%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -104.511649487391 Eh :: :: total w/o Gsasa/hb -104.483874541341 Eh :: :: gradient norm 0.000400926327 Eh/a0 :: :: HOMO-LUMO gap 0.952470684202 eV :: ::.................................................:: :: SCC energy -105.958711995789 Eh :: :: -> isotropic ES 0.088909551529 Eh :: :: -> anisotropic ES 0.035670102493 Eh :: :: -> anisotropic XC 0.072979308241 Eh :: :: -> dispersion -0.118569668773 Eh :: :: -> Gsolv -0.030130221956 Eh :: :: -> Gelec -0.002355275905 Eh :: :: -> Gsasa -0.032298825922 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.440175561673 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00040 estimated CPU time 22.60 min estimated wall time 2.83 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 9.09 24.75 27.48 35.77 40.39 46.32 eigval : 50.59 59.69 65.81 80.04 83.46 98.88 eigval : 105.00 106.51 114.20 117.52 123.39 127.39 eigval : 136.44 153.02 154.09 163.11 164.97 178.68 eigval : 187.62 193.35 198.08 202.71 205.49 212.20 eigval : 216.17 227.87 235.21 246.40 252.59 254.44 eigval : 261.77 267.89 272.15 284.97 292.60 299.85 eigval : 308.72 313.48 327.57 340.05 344.93 355.48 eigval : 369.90 373.11 381.35 391.68 402.11 405.51 eigval : 406.35 411.85 415.35 418.69 434.01 445.84 eigval : 452.97 454.98 462.87 466.23 473.16 509.75 eigval : 514.68 533.46 548.17 553.02 561.10 565.22 eigval : 581.33 586.45 593.42 694.90 695.92 700.36 eigval : 775.89 782.75 790.08 797.16 812.63 850.99 eigval : 857.36 869.88 873.33 879.75 881.00 884.08 eigval : 891.89 892.63 904.36 912.17 912.79 932.47 eigval : 939.30 942.95 944.90 947.30 957.31 964.90 eigval : 969.09 976.47 978.30 981.55 986.05 992.08 eigval : 997.41 1001.73 1007.28 1012.04 1025.99 1028.09 eigval : 1037.10 1038.96 1042.94 1043.71 1049.57 1051.25 eigval : 1059.32 1071.43 1093.65 1099.48 1112.92 1128.91 eigval : 1138.73 1142.60 1145.34 1146.33 1151.29 1155.93 eigval : 1161.79 1170.77 1174.79 1176.64 1197.52 1214.10 eigval : 1222.77 1231.90 1242.41 1245.49 1251.11 1258.73 eigval : 1259.46 1269.26 1285.92 1286.88 1288.50 1301.45 eigval : 1303.06 1307.68 1315.70 1319.50 1333.68 1337.20 eigval : 1341.72 1347.15 1355.37 1377.03 1378.58 1382.81 eigval : 1391.75 1391.99 1394.41 1398.48 1403.25 1404.55 eigval : 1418.58 1420.28 1421.01 1452.75 1456.22 1459.27 eigval : 1460.57 1463.70 1464.41 1467.30 1468.95 1470.33 eigval : 1471.18 1473.84 1475.87 1476.97 1479.88 1480.63 eigval : 1481.57 1484.75 1485.64 1488.02 1490.23 1492.00 eigval : 1497.00 1500.29 1503.84 1506.99 1510.68 1514.04 eigval : 1522.08 1714.27 1714.87 1719.26 2749.02 2758.78 eigval : 2766.39 2804.72 2806.28 2841.87 2855.23 2857.24 eigval : 2902.63 2909.55 2935.04 2940.69 2951.69 2957.17 eigval : 2959.99 2962.32 2971.12 2974.22 2979.20 2985.19 eigval : 2985.44 2991.18 3002.13 3007.18 3007.84 3011.63 eigval : 3013.06 3013.88 3016.61 3019.01 3020.28 3023.05 eigval : 3024.71 3025.29 3028.05 3029.18 3034.99 3035.46 eigval : 3036.33 3038.60 3040.61 3042.75 3045.28 3072.47 eigval : 3081.94 3088.86 3092.55 3094.54 3111.83 3117.98 eigval : 3125.83 3213.54 3249.24 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6655385 -18.1102 ... ... ... ... 87 2.0000 -0.3943819 -10.7317 88 2.0000 -0.3865136 -10.5176 89 2.0000 -0.3834795 -10.4350 90 2.0000 -0.3804375 -10.3522 91 2.0000 -0.3779705 -10.2851 92 2.0000 -0.3736282 -10.1669 93 2.0000 -0.3619785 -9.8499 94 2.0000 -0.3373441 -9.1796 95 2.0000 -0.3259900 -8.8706 96 2.0000 -0.3174271 -8.6376 97 2.0000 -0.3138983 -8.5416 98 2.0000 -0.2961107 -8.0576 99 1.0000 -0.2365435 -6.4367 (HOMO) 100 -0.2015408 -5.4842 (LUMO) 101 -0.1893735 -5.1531 102 -0.1890686 -5.1448 103 -0.1835133 -4.9937 104 -0.1765261 -4.8035 105 -0.1293835 -3.5207 106 -0.0507193 -1.3801 107 -0.0060563 -0.1648 108 0.0335640 0.9133 109 0.0448986 1.2218 110 0.0508208 1.3829 ... ... ... 194 1.8127585 49.3277 ------------------------------------------------------------- HL-Gap 0.0350027 Eh 0.9525 eV Fermi-level -0.2426846 Eh -6.6038 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.294 27.571 7.798 2 6 C 3.834 0.035 19.966 6.357 3 6 C 3.784 0.009 20.437 6.440 4 7 N 3.443 -0.105 23.294 7.168 5 6 C 3.781 0.001 20.589 6.464 6 6 C 3.876 0.032 19.990 6.357 7 7 N 2.674 -0.297 27.652 7.810 8 42 Mo 4.600 0.428 368.656 39.490 9 7 N 2.667 -0.308 27.938 7.850 10 6 C 3.842 0.040 19.868 6.341 11 6 C 3.814 0.011 20.387 6.426 12 1 H 0.923 0.016 2.796 2.615 13 1 H 0.922 0.012 2.864 2.647 14 1 H 0.924 0.054 2.274 2.358 15 1 H 0.922 0.018 2.769 2.602 16 1 H 0.924 0.022 2.696 2.568 17 1 H 0.922 0.021 2.723 2.580 18 1 H 0.924 0.050 2.318 2.381 19 1 H 0.923 0.021 2.713 2.576 20 1 H 0.924 0.018 2.757 2.597 21 1 H 0.923 0.025 2.660 2.551 22 1 H 0.924 0.048 2.347 2.396 23 1 H 0.923 0.018 2.770 2.603 24 6 C 2.844 -0.112 30.840 9.101 25 6 C 2.935 0.016 27.651 8.624 26 6 C 3.759 -0.110 22.654 6.785 27 6 C 3.809 -0.067 21.782 6.643 28 6 C 3.865 0.096 18.961 6.192 29 6 C 3.757 -0.108 22.625 6.782 30 6 C 3.772 -0.120 22.834 6.809 31 6 C 2.845 -0.104 30.612 9.068 32 6 C 2.935 0.026 27.427 8.589 33 6 C 3.759 -0.114 22.741 6.798 34 6 C 3.811 -0.077 21.956 6.670 35 6 C 3.848 0.099 18.927 6.188 36 6 C 3.758 -0.106 22.573 6.774 37 6 C 3.767 -0.127 22.969 6.830 38 6 C 2.845 -0.116 30.942 9.116 39 6 C 2.936 0.020 27.570 8.611 40 6 C 3.757 -0.109 22.636 6.783 41 6 C 3.812 -0.074 21.905 6.662 42 6 C 3.851 0.097 18.954 6.192 43 6 C 3.759 -0.107 22.596 6.777 44 6 C 3.763 -0.113 22.696 6.791 45 1 H 0.926 0.024 2.669 2.555 46 1 H 0.926 0.026 2.647 2.544 47 1 H 0.925 0.051 2.313 2.378 48 1 H 0.925 0.040 2.450 2.448 49 1 H 0.924 0.042 2.423 2.434 50 1 H 0.924 0.040 2.446 2.446 51 1 H 0.924 0.028 2.613 2.528 52 1 H 0.925 0.041 2.432 2.439 53 1 H 0.925 0.038 2.469 2.457 54 1 H 0.925 0.027 2.627 2.534 55 1 H 0.925 0.066 2.135 2.285 56 1 H 0.925 0.064 2.158 2.297 57 1 H 0.925 0.049 2.335 2.390 58 1 H 0.926 0.029 2.602 2.523 59 1 H 0.926 0.019 2.751 2.594 60 1 H 0.924 0.044 2.396 2.421 61 1 H 0.925 0.056 2.252 2.347 62 1 H 0.925 0.038 2.478 2.462 63 1 H 0.924 0.030 2.583 2.513 64 1 H 0.924 0.036 2.507 2.476 65 1 H 0.925 0.024 2.672 2.556 66 1 H 0.925 0.030 2.583 2.513 67 1 H 0.925 0.032 2.552 2.498 68 1 H 0.925 0.035 2.512 2.478 69 1 H 0.925 0.089 1.885 2.147 70 1 H 0.925 0.056 2.248 2.345 71 1 H 0.926 0.023 2.687 2.563 72 1 H 0.926 0.024 2.679 2.560 73 1 H 0.923 0.086 1.917 2.165 74 1 H 0.924 0.036 2.506 2.476 75 1 H 0.925 0.041 2.437 2.441 76 1 H 0.924 0.036 2.509 2.477 77 1 H 0.924 0.030 2.583 2.513 78 1 H 0.925 0.027 2.626 2.534 79 1 H 0.925 0.035 2.515 2.480 80 1 H 0.925 0.037 2.493 2.469 81 1 H 0.925 0.064 2.155 2.295 82 1 H 0.925 0.039 2.460 2.453 83 1 H 0.925 0.045 2.380 2.412 84 7 N 1.836 -0.324 29.237 8.013 85 7 N 2.715 -0.216 25.705 7.530 86 1 H 0.860 0.151 1.396 1.851 87 1 H 0.860 0.150 1.398 1.852 Mol. C6AA /au·bohr⁶ : 68504.676905 Mol. C8AA /au·bohr⁸ : 1768938.976454 Mol. α(0) /au : 406.455125 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 3.233 -- 2 C 1.011 28 C 1.000 8 Mo 0.976 2 6 C 3.987 -- 1 N 1.011 3 C 0.983 20 H 0.957 21 H 0.939 3 6 C 3.979 -- 2 C 0.983 4 N 0.983 23 H 0.966 22 H 0.955 4 7 N 3.386 -- 11 C 0.988 3 C 0.983 5 C 0.981 8 Mo 0.292 5 6 C 3.974 -- 4 N 0.981 6 C 0.973 19 H 0.967 18 H 0.963 6 6 C 3.994 -- 7 N 1.025 5 C 0.973 16 H 0.956 17 H 0.932 7 7 N 3.169 -- 6 C 1.025 35 C 1.012 8 Mo 0.878 8 42 Mo 6.241 -- 84 N 1.897 1 N 0.976 9 N 0.927 7 N 0.878 4 N 0.292 85 N 0.188 9 7 N 3.203 -- 10 C 1.014 42 C 1.004 8 Mo 0.927 10 6 C 3.994 -- 9 N 1.014 11 C 0.985 12 H 0.951 13 H 0.941 11 6 C 3.981 -- 4 N 0.988 10 C 0.985 15 H 0.964 14 H 0.952 12 1 H 0.998 -- 10 C 0.951 13 1 H 0.998 -- 10 C 0.941 14 1 H 0.997 -- 11 C 0.952 15 1 H 0.998 -- 11 C 0.964 16 1 H 0.998 -- 6 C 0.956 17 1 H 0.997 -- 6 C 0.932 18 1 H 0.997 -- 5 C 0.963 19 1 H 0.998 -- 5 C 0.967 20 1 H 0.997 -- 2 C 0.957 21 1 H 0.998 -- 2 C 0.939 22 1 H 0.997 -- 3 C 0.955 23 1 H 0.998 -- 3 C 0.966 24 6 C 3.982 -- 25 C 1.916 45 H 0.976 46 H 0.976 25 6 C 3.986 -- 24 C 1.916 26 C 1.025 27 C 1.016 26 6 C 3.996 -- 25 C 1.025 48 H 0.985 47 H 0.972 49 H 0.968 27 6 C 3.993 -- 25 C 1.016 51 H 0.965 50 H 0.958 28 C 0.932 28 6 C 3.982 -- 1 N 1.000 30 C 0.987 29 C 0.981 27 C 0.932 29 6 C 3.994 -- 52 H 0.983 28 C 0.981 54 H 0.981 53 H 0.980 30 6 C 3.991 -- 28 C 0.987 57 H 0.980 55 H 0.961 56 H 0.939 31 6 C 3.985 -- 32 C 1.907 59 H 0.975 58 H 0.965 32 6 C 3.986 -- 31 C 1.907 33 C 1.025 34 C 1.016 33 6 C 3.997 -- 32 C 1.025 62 H 0.985 60 H 0.971 61 H 0.969 34 6 C 3.993 -- 32 C 1.016 64 H 0.974 63 H 0.966 35 C 0.931 35 6 C 3.981 -- 7 N 1.012 37 C 0.988 36 C 0.970 34 C 0.931 36 6 C 3.991 -- 67 H 0.985 65 H 0.982 66 H 0.977 35 C 0.970 37 6 C 3.990 -- 35 C 0.988 68 H 0.984 70 H 0.954 69 H 0.946 38 6 C 3.979 -- 39 C 1.906 72 H 0.976 71 H 0.976 39 6 C 3.986 -- 38 C 1.906 40 C 1.029 41 C 1.018 40 6 C 3.983 -- 39 C 1.029 75 H 0.983 74 H 0.971 73 H 0.893 41 6 C 3.991 -- 39 C 1.018 76 H 0.974 77 H 0.956 42 C 0.934 42 6 C 3.983 -- 9 N 1.004 44 C 0.990 43 C 0.975 41 C 0.934 43 6 C 3.994 -- 79 H 0.985 78 H 0.985 80 H 0.979 42 C 0.975 44 6 C 3.992 -- 42 C 0.990 82 H 0.983 83 H 0.962 81 H 0.956 45 1 H 0.999 -- 24 C 0.976 46 1 H 0.999 -- 24 C 0.976 47 1 H 0.997 -- 26 C 0.972 48 1 H 0.998 -- 26 C 0.985 49 1 H 0.998 -- 26 C 0.968 50 1 H 0.998 -- 27 C 0.958 51 1 H 0.999 -- 27 C 0.965 52 1 H 0.998 -- 29 C 0.983 53 1 H 0.998 -- 29 C 0.980 54 1 H 0.999 -- 29 C 0.981 55 1 H 0.995 -- 30 C 0.961 56 1 H 0.996 -- 30 C 0.939 57 1 H 0.997 -- 30 C 0.980 58 1 H 0.999 -- 31 C 0.965 59 1 H 0.999 -- 31 C 0.975 60 1 H 0.998 -- 33 C 0.971 61 1 H 0.997 -- 33 C 0.969 62 1 H 0.998 -- 33 C 0.985 63 1 H 0.999 -- 34 C 0.966 64 1 H 0.999 -- 34 C 0.974 65 1 H 0.999 -- 36 C 0.982 66 1 H 0.998 -- 36 C 0.977 67 1 H 0.998 -- 36 C 0.985 68 1 H 0.998 -- 37 C 0.984 69 1 H 0.991 -- 37 C 0.946 70 1 H 0.996 -- 37 C 0.954 71 1 H 0.999 -- 38 C 0.976 72 1 H 0.999 -- 38 C 0.976 73 1 H 0.991 -- 40 C 0.893 74 1 H 0.998 -- 40 C 0.971 75 1 H 0.998 -- 40 C 0.983 76 1 H 0.999 -- 41 C 0.974 77 1 H 0.999 -- 41 C 0.956 78 1 H 0.999 -- 43 C 0.985 79 1 H 0.998 -- 43 C 0.985 80 1 H 0.998 -- 43 C 0.979 81 1 H 0.995 -- 44 C 0.956 82 1 H 0.998 -- 44 C 0.983 83 1 H 0.997 -- 44 C 0.962 84 7 N 3.196 -- 8 Mo 1.897 85 N 1.104 85 7 N 3.196 -- 84 N 1.104 87 H 0.939 86 H 0.935 8 Mo 0.188 86 1 H 0.971 -- 85 N 0.935 87 1 H 0.971 -- 85 N 0.939 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.071 -0.007 -0.423 full: 0.780 -0.748 -1.131 3.977 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 2.685 -4.807 7.709 5.784 17.557 -10.394 q+dip: -12.065 -4.368 29.382 23.834 19.708 -17.316 full: -11.509 -4.501 29.907 23.264 20.654 -18.397 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 557.7107368 center of mass at/Å : -4.1263001 -4.3043758 4.1058769 moments of inertia/u·Å² : 0.3643916E+04 0.4476252E+04 0.5686303E+04 rotational constants/cm⁻¹ : 0.4626240E-02 0.3766015E-02 0.2964603E-02 * 74 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4466178 2 6 C 3 6 C 1.5268046 3 6 C 4 7 N 1.4562406 4 7 N 5 6 C 1.4619961 5 6 C 6 6 C 1.5348365 6 6 C 7 7 N 1.4372878 1 7 N 8 42 Mo 2.0135676 8 42 Mo 9 7 N 2.0510917 (max) 9 7 N 10 6 C 1.4506174 4 7 N 11 6 C 1.4514614 10 6 C 11 6 C 1.5246738 10 6 C 12 1 H 1.1010499 10 6 C 13 1 H 1.1071058 11 6 C 14 1 H 1.0949593 11 6 C 15 1 H 1.1055524 6 6 C 16 1 H 1.0964680 6 6 C 17 1 H 1.1058285 5 6 C 18 1 H 1.0921838 5 6 C 19 1 H 1.1004775 2 6 C 20 1 H 1.0961151 2 6 C 21 1 H 1.1031564 3 6 C 22 1 H 1.0930020 3 6 C 23 1 H 1.1020303 24 6 C 25 6 C 1.3259416 1 7 N 28 6 C 1.4539600 28 6 C 30 6 C 1.5298429 31 6 C 32 6 C 1.3250383 7 7 N 35 6 C 1.4421498 35 6 C 37 6 C 1.5298533 38 6 C 39 6 C 1.3263298 9 7 N 42 6 C 1.4583289 42 6 C 44 6 C 1.5295685 24 6 C 45 1 H 1.0778068 24 6 C 46 1 H 1.0767800 26 6 C 47 1 H 1.0870845 26 6 C 48 1 H 1.0874451 26 6 C 49 1 H 1.0912270 27 6 C 50 1 H 1.0950110 27 6 C 51 1 H 1.0928072 29 6 C 52 1 H 1.0864050 29 6 C 53 1 H 1.0881770 29 6 C 54 1 H 1.0870347 30 6 C 55 1 H 1.0881640 30 6 C 56 1 H 1.0881555 30 6 C 57 1 H 1.0875128 31 6 C 58 1 H 1.0758577 31 6 C 59 1 H 1.0780234 33 6 C 60 1 H 1.0907209 33 6 C 61 1 H 1.0867543 33 6 C 62 1 H 1.0868243 34 6 C 63 1 H 1.0924437 34 6 C 64 1 H 1.0914328 36 6 C 65 1 H 1.0876566 36 6 C 66 1 H 1.0884046 36 6 C 67 1 H 1.0877835 37 6 C 68 1 H 1.0888656 37 6 C 69 1 H 1.0840551 37 6 C 70 1 H 1.0890701 38 6 C 71 1 H 1.0776841 38 6 C 72 1 H 1.0773513 40 6 C 73 1 H 1.1058170 40 6 C 74 1 H 1.0907908 40 6 C 75 1 H 1.0873232 41 6 C 76 1 H 1.0915670 41 6 C 77 1 H 1.0927900 43 6 C 78 1 H 1.0872316 43 6 C 79 1 H 1.0873581 43 6 C 80 1 H 1.0888151 44 6 C 81 1 H 1.0839085 44 6 C 82 1 H 1.0883958 44 6 C 83 1 H 1.0878044 8 42 Mo 84 7 N 1.7619554 85 7 N 86 1 H 1.0207995 85 7 N 87 1 H 1.0190160 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 51 1.0903190 1.1071058 1.0758577 6 C 6 C 9 1.4614321 1.5348365 1.3250383 1 H 7 N 2 1.0199078 1.0207995 1.0190160 6 C 7 N 9 1.4509622 1.4619961 1.4372878 7 N 42 Mo 3 1.9422049 2.0510917 1.7619554 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 9.09 24.75 27.48 35.77 40.39 46.32 eigval : 50.59 59.69 65.81 80.04 83.46 98.88 eigval : 105.00 106.51 114.20 117.52 123.39 127.39 eigval : 136.44 153.02 154.09 163.11 164.97 178.68 eigval : 187.62 193.35 198.08 202.71 205.49 212.20 eigval : 216.17 227.87 235.21 246.40 252.59 254.44 eigval : 261.77 267.89 272.15 284.97 292.60 299.85 eigval : 308.72 313.48 327.57 340.05 344.93 355.48 eigval : 369.90 373.11 381.35 391.68 402.11 405.51 eigval : 406.35 411.85 415.35 418.69 434.01 445.84 eigval : 452.97 454.98 462.87 466.23 473.16 509.75 eigval : 514.68 533.46 548.17 553.02 561.10 565.22 eigval : 581.33 586.45 593.42 694.90 695.92 700.36 eigval : 775.89 782.75 790.08 797.16 812.63 850.99 eigval : 857.36 869.88 873.33 879.75 881.00 884.08 eigval : 891.89 892.63 904.36 912.17 912.79 932.47 eigval : 939.30 942.95 944.90 947.30 957.31 964.90 eigval : 969.09 976.47 978.30 981.55 986.05 992.08 eigval : 997.41 1001.73 1007.28 1012.04 1025.99 1028.09 eigval : 1037.10 1038.96 1042.94 1043.71 1049.57 1051.25 eigval : 1059.32 1071.43 1093.65 1099.48 1112.92 1128.91 eigval : 1138.73 1142.60 1145.34 1146.33 1151.29 1155.93 eigval : 1161.79 1170.77 1174.79 1176.64 1197.52 1214.10 eigval : 1222.77 1231.90 1242.41 1245.49 1251.11 1258.73 eigval : 1259.46 1269.26 1285.92 1286.88 1288.50 1301.45 eigval : 1303.06 1307.68 1315.70 1319.50 1333.68 1337.20 eigval : 1341.72 1347.15 1355.37 1377.03 1378.58 1382.81 eigval : 1391.75 1391.99 1394.41 1398.48 1403.25 1404.55 eigval : 1418.58 1420.28 1421.01 1452.75 1456.22 1459.27 eigval : 1460.57 1463.70 1464.41 1467.30 1468.95 1470.33 eigval : 1471.18 1473.84 1475.87 1476.97 1479.88 1480.63 eigval : 1481.57 1484.75 1485.64 1488.02 1490.23 1492.00 eigval : 1497.00 1500.29 1503.84 1506.99 1510.68 1514.04 eigval : 1522.08 1714.27 1714.87 1719.26 2749.02 2758.78 eigval : 2766.39 2804.72 2806.28 2841.87 2855.23 2857.24 eigval : 2902.63 2909.55 2935.04 2940.69 2951.69 2957.17 eigval : 2959.99 2962.32 2971.12 2974.22 2979.20 2985.19 eigval : 2985.44 2991.18 3002.13 3007.18 3007.84 3011.63 eigval : 3013.06 3013.88 3016.61 3019.01 3020.28 3023.05 eigval : 3024.71 3025.29 3028.05 3029.18 3034.99 3035.46 eigval : 3036.33 3038.60 3040.61 3042.75 3045.28 3072.47 eigval : 3081.94 3088.86 3092.55 3094.54 3111.83 3117.98 eigval : 3125.83 3213.54 3249.24 reduced masses (amu) 1: 18.64 2: 17.36 3: 25.65 4: 13.47 5: 12.17 6: 21.19 7: 11.38 8: 12.33 9: 9.15 10: 10.80 11: 9.63 12: 11.60 13: 11.85 14: 13.94 15: 12.37 16: 13.99 17: 10.51 18: 14.63 19: 14.27 20: 9.26 21: 9.56 22: 11.16 23: 8.82 24: 9.66 25: 3.39 26: 20.79 27: 23.21 28: 18.11 29: 11.06 30: 18.97 31: 14.83 32: 6.18 33: 11.84 34: 13.92 35: 16.02 36: 14.71 37: 9.33 38: 10.57 39: 19.74 40: 8.00 41: 3.94 42: 10.68 43: 10.97 44: 9.16 45: 8.87 46: 12.44 47: 4.66 48: 5.45 49: 11.62 50: 10.05 51: 11.96 52: 15.11 53: 11.21 54: 9.98 55: 9.38 56: 8.18 57: 8.74 58: 15.87 59: 7.76 60: 8.29 61: 8.53 62: 9.26 63: 8.49 64: 8.13 65: 8.85 66: 9.02 67: 8.81 68: 8.55 69: 8.99 70: 8.42 71: 9.55 72: 9.03 73: 9.12 74: 9.67 75: 10.00 76: 9.82 77: 9.12 78: 10.66 79: 29.34 80: 9.76 81: 10.04 82: 2.95 83: 3.13 84: 3.18 85: 7.02 86: 5.24 87: 8.31 88: 8.40 89: 8.50 90: 6.92 91: 6.90 92: 7.59 93: 4.01 94: 4.59 95: 7.25 96: 7.73 97: 4.13 98: 6.51 99: 8.24 100: 7.01 101: 7.24 102: 5.47 103: 5.62 104: 5.70 105: 5.78 106: 7.02 107: 6.54 108: 7.92 109: 6.92 110: 5.86 111: 5.03 112: 6.89 113: 5.94 114: 6.38 115: 5.46 116: 4.82 117: 5.30 118: 5.05 119: 5.44 120: 4.72 121: 4.54 122: 4.96 123: 5.05 124: 6.12 125: 6.91 126: 5.30 127: 7.64 128: 9.53 129: 9.18 130: 9.26 131: 8.95 132: 5.49 133: 4.89 134: 6.04 135: 7.12 136: 6.85 137: 3.24 138: 8.05 139: 6.97 140: 7.82 141: 7.68 142: 7.50 143: 6.80 144: 5.79 145: 5.12 146: 4.52 147: 5.37 148: 7.94 149: 8.31 150: 5.92 151: 6.22 152: 6.11 153: 5.64 154: 6.87 155: 8.32 156: 5.12 157: 4.78 158: 5.67 159: 4.35 160: 3.74 161: 4.84 162: 13.31 163: 4.17 164: 3.52 165: 4.26 166: 3.40 167: 3.35 168: 3.30 169: 3.10 170: 3.19 171: 3.03 172: 2.99 173: 2.93 174: 2.95 175: 2.49 176: 2.54 177: 2.37 178: 1.85 179: 1.66 180: 1.70 181: 1.71 182: 1.83 183: 1.86 184: 1.80 185: 1.89 186: 1.79 187: 1.84 188: 1.85 189: 1.82 190: 1.65 191: 1.68 192: 1.75 193: 1.76 194: 1.77 195: 1.80 196: 1.72 197: 1.65 198: 1.62 199: 1.65 200: 1.66 201: 1.61 202: 1.68 203: 1.62 204: 1.58 205: 1.71 206: 11.25 207: 11.23 208: 11.26 209: 1.79 210: 1.73 211: 1.72 212: 1.71 213: 1.75 214: 1.72 215: 1.58 216: 1.71 217: 1.65 218: 1.63 219: 1.82 220: 1.71 221: 1.85 222: 1.64 223: 1.93 224: 1.70 225: 1.71 226: 1.54 227: 1.60 228: 1.72 229: 1.79 230: 1.77 231: 1.70 232: 1.79 233: 1.75 234: 1.77 235: 1.79 236: 1.86 237: 1.89 238: 1.84 239: 1.55 240: 1.93 241: 1.80 242: 1.71 243: 1.36 244: 1.74 245: 1.46 246: 1.65 247: 1.74 248: 1.60 249: 1.91 250: 1.45 251: 1.48 252: 1.70 253: 1.74 254: 1.65 255: 1.52 256: 1.58 257: 2.08 258: 2.02 259: 1.94 260: 1.60 261: 1.93 IR intensities (km·mol⁻¹) 1: 0.11 2: 0.13 3: 0.01 4: 0.12 5: 0.14 6: 0.04 7: 0.29 8: 0.11 9: 0.11 10: 0.12 11: 0.20 12: 0.69 13: 0.39 14: 0.58 15: 0.18 16: 1.27 17: 0.70 18: 0.24 19: 0.31 20: 1.51 21: 0.35 22: 2.76 23: 0.22 24: 0.15 25: 0.53 26: 1.11 27: 8.00 28: 0.25 29: 0.57 30: 1.41 31: 0.62 32: 20.69 33: 3.19 34: 23.14 35: 19.75 36: 5.70 37: 10.41 38: 10.92 39: 23.51 40: 2.12 41: 0.38 42: 6.40 43: 5.17 44: 4.36 45: 3.97 46: 9.60 47: 1.68 48: 4.75 49: 14.02 50: 5.05 51: 11.00 52: 25.21 53: 6.09 54: 33.03 55: 8.08 56: 6.25 57: 6.65 58: 59.13 59: 4.50 60: 8.12 61: 5.79 62: 20.39 63: 7.53 64: 6.61 65: 1.05 66: 2.76 67: 1.98 68: 8.04 69: 15.10 70: 9.80 71: 11.67 72: 13.46 73: 14.17 74: 29.72 75: 7.07 76: 6.99 77: 5.33 78: 3.67 79:139.50 80: 25.47 81: 8.71 82: 1.45 83: 2.86 84: 0.42 85: 5.78 86:408.22 87: 54.73 88: 39.89 89: 5.63 90: 58.16 91: 48.97 92: 16.49 93: 27.59 94: 24.58 95: 8.96 96: 3.41 97: 27.50 98: 1.21 99: 10.42 100: 15.30 101: 3.22 102: 1.33 103: 0.44 104: 17.34 105: 13.24 106: 33.59 107: 16.54 108: 13.00 109: 11.91 110: 21.82 111: 1.38 112: 23.15 113: 8.97 114: 11.58 115: 1.76 116: 2.40 117: 8.79 118: 22.19 119: 0.93 120: 5.49 121: 1.96 122: 3.79 123: 2.37 124: 1.22 125: 6.21 126: 10.37 127: 8.00 128: 35.13 129: 10.43 130: 25.23 131: 34.07 132: 48.33 133:102.57 134: 36.74 135: 55.20 136: 32.58 137: 3.73 138: 25.54 139: 30.25 140: 83.76 141:166.44 142:187.92 143: 16.43 144: 35.96 145: 14.41 146: 0.48 147: 51.15 148: 44.27 149: 82.03 150: 7.25 151: 42.01 152: 47.46 153: 14.11 154: 5.34 155: 14.09 156: 32.13 157: 46.54 158: 18.08 159: 62.39 160: 4.23 161: 6.10 162:123.85 163: 19.70 164: 21.14 165: 15.07 166: 2.63 167: 1.92 168: 2.04 169: 8.57 170: 2.89 171: 7.19 172: 3.10 173: 3.26 174: 4.31 175: 26.98 176: 13.39 177: 19.81 178: 3.47 179: 1.12 180: 2.13 181: 3.02 182: 1.97 183: 1.07 184: 0.96 185: 0.63 186: 8.84 187: 4.66 188: 0.17 189: 1.12 190: 3.53 191: 4.48 192: 0.86 193: 1.69 194: 15.34 195: 5.19 196: 2.59 197: 1.37 198: 8.49 199: 0.51 200: 3.01 201: 0.41 202: 3.38 203: 0.58 204: 1.37 205: 9.55 206: 68.30 207: 74.01 208: 24.17 209: 97.75 210: 63.19 211: 73.50 212:162.21 213: 77.70 214:153.19 215:118.04 216:276.93 217:141.57 218:116.13 219: 64.57 220: 34.92 221: 56.82 222: 54.48 223: 60.87 224: 51.66 225: 43.93 226: 74.44 227: 70.87 228: 59.90 229: 51.09 230: 56.24 231: 89.31 232: 58.31 233: 10.28 234: 39.21 235: 60.46 236:109.94 237:102.54 238: 37.20 239: 19.81 240: 42.99 241: 64.94 242: 63.47 243:119.12 244: 43.76 245: 96.23 246: 33.87 247: 42.37 248: 25.02 249: 47.58 250: 29.96 251: 55.35 252: 14.93 253: 4.02 254: 75.69 255: 45.30 256: 62.49 257: 84.51 258: 75.24 259: 60.56 260: 22.78 261: 7.75 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 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 255 : : # 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 9.09 -2.44476 ( 0.11%) -1.56136 ( 99.89%) -1.56232 2 24.75 -1.85179 ( 5.67%) -1.26479 ( 94.33%) -1.29805 3 27.48 -1.78983 ( 8.37%) -1.23378 ( 91.63%) -1.28030 4 35.77 -1.63401 ( 20.76%) -1.15572 ( 79.24%) -1.25501 5 40.39 -1.56224 ( 29.87%) -1.11974 ( 70.13%) -1.25191 6 46.32 -1.48136 ( 42.42%) -1.07916 ( 57.58%) -1.24977 7 50.59 -1.42942 ( 51.17%) -1.05307 ( 48.83%) -1.24564 8 59.69 -1.33196 ( 67.01%) -1.00406 ( 32.99%) -1.22378 9 65.81 -1.27457 ( 75.01%) -0.97514 ( 24.99%) -1.19973 10 80.04 -1.15978 ( 86.78%) -0.91716 ( 13.22%) -1.12772 11 83.46 -1.13531 ( 88.59%) -0.90476 ( 11.41%) -1.10900 12 98.88 -1.03645 ( 93.86%) -0.85453 ( 6.14%) -1.02528 13 105.00 -1.00159 ( 95.11%) -0.83675 ( 4.89%) -0.99353 14 106.51 -0.99329 ( 95.37%) -0.83251 ( 4.63%) -0.98584 15 114.20 -0.95295 ( 96.46%) -0.81186 ( 3.54%) -0.94795 16 117.52 -0.93639 ( 96.83%) -0.80337 ( 3.17%) -0.93217 17 123.39 -0.90832 ( 97.37%) -0.78893 ( 2.63%) -0.90519 18 127.39 -0.89002 ( 97.68%) -0.77950 ( 2.32%) -0.88746 19 136.44 -0.85070 ( 98.23%) -0.75917 ( 1.77%) -0.84908 20 153.02 -0.78542 ( 98.87%) -0.72518 ( 1.13%) -0.78474 21 154.09 -0.78148 ( 98.90%) -0.72312 ( 1.10%) -0.78084 22 163.11 -0.74937 ( 99.12%) -0.70627 ( 0.88%) -0.74899 23 164.97 -0.74298 ( 99.16%) -0.70290 ( 0.84%) -0.74265 24 178.68 -0.69831 ( 99.39%) -0.67926 ( 0.61%) -0.69820 25 187.62 -0.67119 ( 99.50%) -0.66479 ( 0.50%) -0.67115 26 193.35 -0.65457 ( 99.55%) -0.65588 ( 0.45%) -0.65458 27 198.08 -0.64127 ( 99.60%) -0.64872 ( 0.40%) -0.64130 28 202.71 -0.62860 ( 99.63%) -0.64188 ( 0.37%) -0.62865 29 205.49 -0.62115 ( 99.65%) -0.63784 ( 0.35%) -0.62121 30 212.20 -0.60365 ( 99.69%) -0.62832 ( 0.31%) -0.60372 31 216.17 -0.59361 ( 99.71%) -0.62284 ( 0.29%) -0.59369 32 227.87 -0.56518 ( 99.77%) -0.60721 ( 0.23%) -0.56528 33 235.21 -0.54824 ( 99.80%) -0.59783 ( 0.20%) -0.54834 34 246.40 -0.52361 ( 99.83%) -0.58406 ( 0.17%) -0.52371 35 252.59 -0.51057 ( 99.85%) -0.57671 ( 0.15%) -0.51067 36 254.44 -0.50673 ( 99.85%) -0.57454 ( 0.15%) -0.50683 37 261.77 -0.49192 ( 99.87%) -0.56613 ( 0.13%) -0.49202 38 267.89 -0.47996 ( 99.88%) -0.55929 ( 0.12%) -0.48005 39 272.15 -0.47182 ( 99.89%) -0.55461 ( 0.11%) -0.47191 40 284.97 -0.44832 ( 99.91%) -0.54098 ( 0.09%) -0.44841 41 292.60 -0.43497 ( 99.91%) -0.53315 ( 0.09%) -0.43505 42 299.85 -0.42270 ( 99.92%) -0.52590 ( 0.08%) -0.42278 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.736E+18 24737.452 150.365 153.541 ROT 0.233E+08 888.752 2.981 36.690 INT 0.171E+26 25626.204 153.346 190.231 TR 0.127E+29 1481.254 4.968 44.821 TOT 27107.4579 158.3145 235.0513 983.4547 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.431985E-01 0.800634E+00 0.111680E+00 0.688953E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -103.822696203419 Eh :: ::.................................................:: :: total energy -104.511649488446 Eh :: :: zero point energy 0.757435260290 Eh :: :: G(RRHO) w/o ZPVE -0.068481975263 Eh :: :: G(RRHO) contrib. 0.688953285027 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -104.511649488446 Eh | | TOTAL ENTHALPY -103.711015744350 Eh | | TOTAL FREE ENERGY -103.822696203419 Eh | | GRADIENT NORM 0.000400778018 Eh/α | | HOMO-LUMO GAP 0.952471157057 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:44:07.511 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 26.912 sec * cpu-time: 0 d, 0 h, 3 min, 31.217 sec * ratio c/w: 7.849 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.104 sec * cpu-time: 0 d, 0 h, 0 min, 0.807 sec * ratio c/w: 7.737 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.298 sec * cpu-time: 0 d, 0 h, 0 min, 42.086 sec * ratio c/w: 7.944 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.278 sec * cpu-time: 0 d, 0 h, 2 min, 46.681 sec * ratio c/w: 7.833 speedup