----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:30:04.078 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node318 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111211121111111111111111111111111111111111111111111111111111111 1111111111111111111111111111111111111111111111111111111111111111122 # atoms in fragment 1/2: 135 4 fragment masses (1/2) : 817.14 17.03 CMA distance (Bohr) : 2.492 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 ................................................... : SETUP : :.................................................: : # basis functions 307 : : # atomic orbitals 306 : : # shells 194 : : # electrons 310 : : 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 -165.8433706 -0.165843E+03 0.422E+00 1.61 0.0 T 2 -165.4669754 0.376395E+00 0.399E+00 5.07 1.0 T 3 -167.1673047 -0.170033E+01 0.165E+00 2.04 1.0 T 4 -167.1827301 -0.154254E-01 0.134E+00 1.89 1.0 T 5 -167.1869560 -0.422590E-02 0.609E-01 2.06 1.0 T 6 -167.1885359 -0.157987E-02 0.524E-01 1.78 1.0 T 7 -167.1924508 -0.391491E-02 0.167E-01 1.84 1.0 T 8 -167.1927096 -0.258822E-03 0.562E-02 1.86 1.0 T 9 -167.1927089 0.736466E-06 0.308E-02 1.86 1.0 T 10 -167.1927146 -0.565716E-05 0.371E-02 1.86 1.0 T 11 -167.1927262 -0.115931E-04 0.577E-03 1.86 1.5 T 12 -167.1927281 -0.191144E-05 0.167E-03 1.86 5.1 T 13 -167.1927281 -0.163632E-08 0.156E-03 1.86 5.5 T 14 -167.1927281 -0.375032E-07 0.921E-04 1.86 9.2 T 15 -167.1927281 -0.135014E-07 0.464E-04 1.86 18.3 T *** convergence criteria satisfied after 15 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7090324 -19.2938 ... ... ... ... 149 2.0000 -0.4185925 -11.3905 150 2.0000 -0.3932219 -10.7001 151 2.0000 -0.3897504 -10.6056 152 2.0000 -0.3806566 -10.3582 153 2.0000 -0.3630954 -9.8803 154 2.0000 -0.3623968 -9.8613 155 2.0000 -0.3598516 -9.7921 (HOMO) 156 -0.2914229 -7.9300 (LUMO) 157 -0.2844199 -7.7395 158 -0.2199800 -5.9860 159 -0.2090703 -5.6891 160 -0.1298616 -3.5337 ... ... ... 306 1.9811694 53.9104 ------------------------------------------------------------- HL-Gap 0.0684287 Eh 1.8620 eV Fermi-level -0.3256372 Eh -8.8610 eV SCC (total) 0 d, 0 h, 0 min, 0.400 sec SCC setup ... 0 min, 0.005 sec ( 1.128%) Dispersion ... 0 min, 0.005 sec ( 1.130%) classical contributions ... 0 min, 0.000 sec ( 0.114%) integral evaluation ... 0 min, 0.017 sec ( 4.166%) iterations ... 0 min, 0.268 sec ( 67.120%) molecular gradient ... 0 min, 0.103 sec ( 25.840%) printout ... 0 min, 0.002 sec ( 0.489%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.150995911680 Eh :: :: total w/o Gsasa/hb -165.106979045448 Eh :: :: gradient norm 0.077991448947 Eh/a0 :: :: HOMO-LUMO gap 1.862040514209 eV :: ::.................................................:: :: SCC energy -167.192728119178 Eh :: :: -> isotropic ES 0.138788695085 Eh :: :: -> anisotropic ES 0.028220619578 Eh :: :: -> anisotropic XC 0.104433378223 Eh :: :: -> dispersion -0.181758499919 Eh :: :: -> Gsolv -0.080905863721 Eh :: :: -> Gelec -0.036888997489 Eh :: :: -> Gsasa -0.048540746104 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.029549899631 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 417 : : ANC micro-cycles 20 : : degrees of freedom 411 : :.................................................: : 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 1.0028980424647980E-002 Lowest eigenvalues of input Hessian 0.010000 0.010019 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010053 0.010132 0.010156 0.010195 0.010299 0.010369 0.010546 0.010560 0.010652 0.010761 Highest eigenvalues 1.438014 1.466979 1.468726 1.484784 1.485183 1.563145 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -167.1927281 -0.167193E+03 0.347E-04 1.86 0.0 T 2 -167.1927281 0.523204E-08 0.817E-04 1.86 10.4 T 3 -167.1927281 -0.715394E-08 0.719E-05 1.86 117.9 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.102 sec * total energy : -165.1509959 Eh change -0.4703764E-08 Eh gradient norm : 0.0779918 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3803856 α lambda -0.1683174E-01 maximum displ.: 0.0937635 α in ANC's #165, #66, #254, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -167.2847653 -0.167285E+03 0.118E-01 1.92 0.0 T 2 -167.2847326 0.326400E-04 0.842E-02 1.88 1.0 T 3 -167.2844321 0.300544E-03 0.107E-01 1.93 1.0 T 4 -167.2848800 -0.447866E-03 0.471E-02 1.91 1.0 T 5 -167.2849405 -0.605442E-04 0.131E-02 1.90 1.0 T 6 -167.2849421 -0.160280E-05 0.511E-03 1.90 1.7 T 7 -167.2849425 -0.391807E-06 0.185E-03 1.90 4.6 T 8 -167.2849425 0.354695E-07 0.235E-03 1.90 3.6 T 9 -167.2849425 -0.570730E-07 0.310E-04 1.90 27.4 T 10 -167.2849425 -0.181669E-08 0.238E-04 1.90 35.7 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.102 sec * total energy : -165.1621638 Eh change -0.1116787E-01 Eh gradient norm : 0.0303410 Eh/α predicted -0.9635150E-02 ( -13.72%) displ. norm : 0.3481676 α lambda -0.4535166E-02 maximum displ.: 0.0974517 α in ANC's #45, #44, #66, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -167.3327327 -0.167333E+03 0.645E-02 1.92 0.0 T 2 -167.3327486 -0.158978E-04 0.564E-02 1.90 1.0 T 3 -167.3327601 -0.114381E-04 0.479E-02 1.91 1.0 T 4 -167.3327684 -0.833647E-05 0.169E-02 1.91 1.0 T 5 -167.3327743 -0.588499E-05 0.852E-03 1.91 1.0 T 6 -167.3327756 -0.136150E-05 0.247E-03 1.91 3.4 T 7 -167.3327757 -0.187458E-07 0.132E-03 1.91 6.4 T 8 -167.3327757 -0.113125E-07 0.773E-04 1.91 11.0 T 9 -167.3327757 -0.242945E-07 0.275E-04 1.91 30.9 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.103 sec * total energy : -165.1648916 Eh change -0.2727801E-02 Eh gradient norm : 0.0076243 Eh/α predicted -0.2546807E-02 ( -6.64%) displ. norm : 0.2828287 α lambda -0.1057410E-02 maximum displ.: 0.0947861 α in ANC's #45, #10, #16, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -167.3390018 -0.167339E+03 0.427E-02 1.90 0.0 T 2 -167.3389854 0.164117E-04 0.713E-02 1.91 1.0 T 3 -167.3390367 -0.513292E-04 0.181E-02 1.91 1.0 T 4 -167.3390358 0.905336E-06 0.165E-02 1.91 1.0 T 5 -167.3390378 -0.196808E-05 0.125E-02 1.91 1.0 T 6 -167.3390395 -0.174531E-05 0.146E-03 1.92 5.8 T 7 -167.3390396 -0.156874E-07 0.895E-04 1.92 9.5 T 8 -167.3390396 -0.225070E-07 0.536E-04 1.92 15.8 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.102 sec * total energy : -165.1655326 Eh change -0.6409653E-03 Eh gradient norm : 0.0070194 Eh/α predicted -0.5710378E-03 ( -10.91%) displ. norm : 0.3960500 α lambda -0.1050478E-02 maximum displ.: 0.1290717 α in ANC's #10, #16, #19, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -167.3379666 -0.167338E+03 0.483E-02 1.90 0.0 T 2 -167.3379553 0.113065E-04 0.647E-02 1.91 1.0 T 3 -167.3379980 -0.427271E-04 0.279E-02 1.91 1.0 T 4 -167.3379965 0.155212E-05 0.162E-02 1.91 1.0 T 5 -167.3380000 -0.356437E-05 0.652E-03 1.91 1.3 T 6 -167.3380012 -0.116192E-05 0.191E-03 1.91 4.4 T 7 -167.3380012 -0.273893E-07 0.116E-03 1.91 7.3 T 8 -167.3380012 -0.182982E-07 0.584E-04 1.91 14.5 T 9 -167.3380013 -0.126909E-07 0.176E-04 1.91 48.2 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.102 sec * total energy : -165.1659054 Eh change -0.3728670E-03 Eh gradient norm : 0.0091584 Eh/α predicted -0.6076261E-03 ( 62.96%) displ. norm : 0.1582961 α lambda -0.5205275E-03 maximum displ.: 0.0533352 α in ANC's #10, #16, #27, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -167.3350670 -0.167335E+03 0.244E-02 1.91 0.0 T 2 -167.3350683 -0.126775E-05 0.207E-02 1.92 1.0 T 3 -167.3350701 -0.177938E-05 0.210E-02 1.92 1.0 T 4 -167.3350712 -0.112435E-05 0.808E-03 1.92 1.1 T 5 -167.3350725 -0.126645E-05 0.456E-03 1.92 1.9 T 6 -167.3350726 -0.116003E-06 0.898E-04 1.92 9.4 T 7 -167.3350726 -0.121069E-07 0.268E-04 1.92 31.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.1662602 Eh change -0.3547306E-03 Eh gradient norm : 0.0047196 Eh/α predicted -0.2667997E-03 ( -24.79%) displ. norm : 0.2357118 α lambda -0.3343688E-03 maximum displ.: 0.0909111 α in ANC's #10, #16, #19, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -167.3329827 -0.167333E+03 0.278E-02 1.91 0.0 T 2 -167.3329811 0.157588E-05 0.319E-02 1.91 1.0 T 3 -167.3329870 -0.590990E-05 0.150E-02 1.92 1.0 T 4 -167.3329865 0.556026E-06 0.611E-03 1.92 1.4 T 5 -167.3329870 -0.503403E-06 0.349E-03 1.92 2.4 T 6 -167.3329877 -0.786225E-06 0.861E-04 1.92 9.8 T 7 -167.3329878 -0.189425E-08 0.752E-04 1.92 11.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.1665014 Eh change -0.2412310E-03 Eh gradient norm : 0.0035825 Eh/α predicted -0.1764763E-03 ( -26.84%) displ. norm : 0.2948525 α lambda -0.2560165E-03 maximum displ.: 0.1129383 α in ANC's #10, #16, #27, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -167.3331474 -0.167333E+03 0.286E-02 1.92 0.0 T 2 -167.3331433 0.412540E-05 0.327E-02 1.91 1.0 T 3 -167.3331515 -0.819489E-05 0.149E-02 1.92 1.0 T 4 -167.3331507 0.785140E-06 0.952E-03 1.92 1.0 T 5 -167.3331519 -0.116255E-05 0.366E-03 1.92 2.3 T 6 -167.3331523 -0.425944E-06 0.998E-04 1.92 8.5 T 7 -167.3331523 -0.136832E-07 0.738E-04 1.92 11.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.103 sec * total energy : -165.1666885 Eh change -0.1870685E-03 Eh gradient norm : 0.0040808 Eh/α predicted -0.1391381E-03 ( -25.62%) displ. norm : 0.2887457 α lambda -0.1935436E-03 maximum displ.: 0.1100867 α in ANC's #10, #1, #16, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -167.3349185 -0.167335E+03 0.240E-02 1.92 0.0 T 2 -167.3349156 0.289745E-05 0.251E-02 1.91 1.0 T 3 -167.3349208 -0.518834E-05 0.139E-02 1.92 1.0 T 4 -167.3349205 0.267003E-06 0.947E-03 1.92 1.0 T 5 -167.3349214 -0.875367E-06 0.273E-03 1.92 3.1 T 6 -167.3349217 -0.271567E-06 0.784E-04 1.92 10.8 T 7 -167.3349217 -0.551381E-11 0.620E-04 1.92 13.7 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.1668299 Eh change -0.1414852E-03 Eh gradient norm : 0.0032498 Eh/α predicted -0.1048406E-03 ( -25.90%) displ. norm : 0.2621110 α lambda -0.1432898E-03 maximum displ.: 0.0963522 α in ANC's #10, #1, #2, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -167.3368906 -0.167337E+03 0.187E-02 1.91 0.0 T 2 -167.3368900 0.597300E-06 0.165E-02 1.91 1.0 T 3 -167.3368910 -0.104651E-05 0.141E-02 1.92 1.0 T 4 -167.3368915 -0.508359E-06 0.570E-03 1.92 1.5 T 5 -167.3368919 -0.398072E-06 0.212E-03 1.92 4.0 T 6 -167.3368921 -0.167848E-06 0.597E-04 1.92 14.2 T 7 -167.3368921 -0.228795E-09 0.386E-04 1.92 22.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.1669355 Eh change -0.1055729E-03 Eh gradient norm : 0.0019883 Eh/α predicted -0.7656884E-04 ( -27.47%) displ. norm : 0.3593386 α lambda -0.1101825E-03 maximum displ.: 0.1434615 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -167.3384183 -0.167338E+03 0.230E-02 1.91 0.0 T 2 -167.3384182 0.860173E-07 0.202E-02 1.91 1.0 T 3 -167.3384188 -0.618417E-06 0.181E-02 1.91 1.0 T 4 -167.3384193 -0.537668E-06 0.603E-03 1.91 1.4 T 5 -167.3384199 -0.552321E-06 0.243E-03 1.91 3.5 T 6 -167.3384199 -0.469586E-07 0.787E-04 1.91 10.8 T 7 -167.3384199 -0.779644E-08 0.222E-04 1.91 38.1 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.1670414 Eh change -0.1059144E-03 Eh gradient norm : 0.0029547 Eh/α predicted -0.5825459E-04 ( -45.00%) displ. norm : 0.1467635 α lambda -0.6896591E-04 maximum displ.: 0.0686210 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -167.3380482 -0.167338E+03 0.866E-03 1.91 0.0 T 2 -167.3380479 0.299669E-06 0.782E-03 1.91 1.1 T 3 -167.3380482 -0.356341E-06 0.568E-03 1.91 1.5 T 4 -167.3380483 -0.107262E-06 0.291E-03 1.91 2.9 T 5 -167.3380485 -0.131142E-06 0.663E-04 1.91 12.8 T 6 -167.3380485 -0.863204E-08 0.259E-04 1.91 32.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.102 sec * total energy : -165.1671021 Eh change -0.6066819E-04 Eh gradient norm : 0.0025577 Eh/α predicted -0.3522614E-04 ( -41.94%) displ. norm : 0.3111070 α lambda -0.1480487E-03 maximum displ.: 0.1465969 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -167.3366026 -0.167337E+03 0.185E-02 1.91 0.0 T 2 -167.3366007 0.196874E-05 0.181E-02 1.91 1.0 T 3 -167.3366033 -0.264721E-05 0.123E-02 1.91 1.0 T 4 -167.3366036 -0.280981E-06 0.728E-03 1.91 1.2 T 5 -167.3366042 -0.555855E-06 0.189E-03 1.91 4.5 T 6 -167.3366043 -0.168350E-06 0.623E-04 1.91 13.6 T 7 -167.3366043 0.255224E-08 0.428E-04 1.91 19.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.1672138 Eh change -0.1116988E-03 Eh gradient norm : 0.0018314 Eh/α predicted -0.8119308E-04 ( -27.31%) displ. norm : 0.4857015 α lambda -0.1049539E-03 maximum displ.: 0.2356325 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -167.3339176 -0.167334E+03 0.261E-02 1.90 0.0 T 2 -167.3339154 0.221074E-05 0.256E-02 1.90 1.0 T 3 -167.3339184 -0.299750E-05 0.182E-02 1.90 1.0 T 4 -167.3339191 -0.682821E-06 0.667E-03 1.90 1.3 T 5 -167.3339198 -0.739608E-06 0.245E-03 1.90 3.5 T 6 -167.3339200 -0.180904E-06 0.738E-04 1.90 11.5 T 7 -167.3339200 0.420053E-08 0.517E-04 1.90 16.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.1673201 Eh change -0.1063088E-03 Eh gradient norm : 0.0028405 Eh/α predicted -0.5798249E-04 ( -45.46%) displ. norm : 0.2170770 α lambda -0.7347454E-04 maximum displ.: 0.1090927 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -167.3345640 -0.167335E+03 0.115E-02 1.90 0.0 T 2 -167.3345636 0.400981E-06 0.137E-02 1.90 1.0 T 3 -167.3345643 -0.703422E-06 0.639E-03 1.90 1.3 T 4 -167.3345643 -0.370730E-08 0.231E-03 1.90 3.7 T 5 -167.3345644 -0.787879E-07 0.116E-03 1.90 7.3 T 6 -167.3345644 -0.129020E-07 0.288E-04 1.90 29.5 T 7 -167.3345644 -0.217739E-09 0.183E-04 1.90 46.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.1673864 Eh change -0.6625167E-04 Eh gradient norm : 0.0024320 Eh/α predicted -0.3847081E-04 ( -41.93%) displ. norm : 0.4060173 α lambda -0.1570504E-03 maximum displ.: 0.2049701 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -167.3358366 -0.167336E+03 0.236E-02 1.90 0.0 T 2 -167.3358350 0.158363E-05 0.287E-02 1.90 1.0 T 3 -167.3358382 -0.321646E-05 0.120E-02 1.90 1.0 T 4 -167.3358381 0.103417E-06 0.334E-03 1.90 2.5 T 5 -167.3358384 -0.277825E-06 0.277E-03 1.90 3.1 T 6 -167.3358385 -0.151710E-06 0.510E-04 1.90 16.6 T 7 -167.3358385 -0.209030E-08 0.450E-04 1.90 18.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.1675124 Eh change -0.1260835E-03 Eh gradient norm : 0.0016805 Eh/α predicted -0.9147116E-04 ( -27.45%) displ. norm : 0.6831849 α lambda -0.1259241E-03 maximum displ.: 0.3506768 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -167.3362651 -0.167336E+03 0.383E-02 1.89 0.0 T 2 -167.3362613 0.377884E-05 0.441E-02 1.89 1.0 T 3 -167.3362693 -0.801615E-05 0.202E-02 1.90 1.0 T 4 -167.3362692 0.139391E-06 0.649E-03 1.90 1.3 T 5 -167.3362699 -0.748606E-06 0.423E-03 1.90 2.0 T 6 -167.3362704 -0.413999E-06 0.910E-04 1.90 9.3 T 7 -167.3362704 -0.188399E-08 0.708E-04 1.90 12.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.102 sec * total energy : -165.1676365 Eh change -0.1240542E-03 Eh gradient norm : 0.0022717 Eh/α predicted -0.7602754E-04 ( -38.71%) displ. norm : 0.2540242 α lambda -0.5822455E-04 maximum displ.: 0.1346054 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -167.3369207 -0.167337E+03 0.135E-02 1.89 0.0 T 2 -167.3369203 0.465849E-06 0.142E-02 1.90 1.0 T 3 -167.3369212 -0.932127E-06 0.779E-03 1.90 1.1 T 4 -167.3369213 -0.550397E-07 0.370E-03 1.90 2.3 T 5 -167.3369214 -0.110235E-06 0.156E-03 1.90 5.4 T 6 -167.3369214 -0.296487E-07 0.311E-04 1.90 27.3 T 7 -167.3369214 0.873598E-09 0.210E-04 1.90 40.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.1676897 Eh change -0.5323320E-04 Eh gradient norm : 0.0019648 Eh/α predicted -0.3099280E-04 ( -41.78%) displ. norm : 0.6294164 α lambda -0.1249043E-03 maximum displ.: 0.3300299 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -167.3380662 -0.167338E+03 0.355E-02 1.90 0.0 T 2 -167.3380622 0.401912E-05 0.373E-02 1.90 1.0 T 3 -167.3380701 -0.789331E-05 0.213E-02 1.90 1.0 T 4 -167.3380705 -0.374457E-06 0.115E-02 1.90 1.0 T 5 -167.3380714 -0.954022E-06 0.480E-03 1.90 1.8 T 6 -167.3380717 -0.280865E-06 0.809E-04 1.90 10.5 T 7 -167.3380717 0.999674E-08 0.611E-04 1.90 13.9 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.1678369 Eh change -0.1472053E-03 Eh gradient norm : 0.0017021 Eh/α predicted -0.7345156E-04 ( -50.10%) displ. norm : 0.6926012 α lambda -0.9713318E-04 maximum displ.: 0.3643124 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -167.3358371 -0.167336E+03 0.387E-02 1.90 0.0 T 2 -167.3358324 0.473162E-05 0.382E-02 1.91 1.0 T 3 -167.3358404 -0.807610E-05 0.236E-02 1.91 1.0 T 4 -167.3358413 -0.883331E-06 0.121E-02 1.91 1.0 T 5 -167.3358424 -0.110592E-05 0.413E-03 1.91 2.1 T 6 -167.3358427 -0.295964E-06 0.914E-04 1.91 9.3 T 7 -167.3358427 0.124127E-07 0.680E-04 1.91 12.5 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.102 sec * total energy : -165.1679424 Eh change -0.1055093E-03 Eh gradient norm : 0.0020094 Eh/α predicted -0.5892376E-04 ( -44.15%) displ. norm : 0.3580337 α lambda -0.6591210E-04 maximum displ.: 0.1900286 α in ANC's #1, #2, #7, ... * RMSD in coord.: 0.4638298 α energy gain -0.1694653E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0171905539863564E-002 Lowest eigenvalues of input Hessian 0.010000 0.010135 0.010166 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010221 0.010333 0.010337 0.010492 0.010527 0.010574 0.010714 0.010799 0.010872 Highest eigenvalues 1.476427 1.492969 1.510920 1.512651 1.530684 1.607865 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -167.3372831 -0.167337E+03 0.204E-02 1.91 0.0 T 2 -167.3372824 0.702749E-06 0.188E-02 1.91 1.0 T 3 -167.3372836 -0.121286E-05 0.130E-02 1.91 1.0 T 4 -167.3372841 -0.445458E-06 0.429E-03 1.91 2.0 T 5 -167.3372843 -0.189937E-06 0.148E-03 1.91 5.7 T 6 -167.3372843 -0.500957E-07 0.493E-04 1.91 17.2 T 7 -167.3372843 0.131354E-08 0.358E-04 1.91 23.7 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.1679940 Eh change -0.5159904E-04 Eh gradient norm : 0.0017185 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0557369 α lambda -0.2304713E-04 maximum displ.: 0.0253256 α in ANC's #14, #19, #2, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -167.3378337 -0.167338E+03 0.548E-03 1.91 0.0 T 2 -167.3378337 0.314193E-07 0.593E-03 1.91 1.4 T 3 -167.3378338 -0.187266E-06 0.355E-03 1.91 2.4 T 4 -167.3378338 0.107933E-07 0.158E-03 1.91 5.4 T 5 -167.3378339 -0.442533E-07 0.807E-04 1.91 10.5 T 6 -167.3378339 -0.827970E-08 0.197E-04 1.91 43.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.102 sec * total energy : -165.1680213 Eh change -0.2727024E-04 Eh gradient norm : 0.0007315 Eh/α predicted -0.1155206E-04 ( -57.64%) displ. norm : 0.2060647 α lambda -0.5894164E-04 maximum displ.: 0.0902121 α in ANC's #14, #2, #15, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -167.3379700 -0.167338E+03 0.190E-02 1.90 0.0 T 2 -167.3379669 0.316673E-05 0.291E-02 1.91 1.0 T 3 -167.3379721 -0.522766E-05 0.878E-03 1.91 1.0 T 4 -167.3379714 0.678745E-06 0.561E-03 1.91 1.5 T 5 -167.3379721 -0.727675E-06 0.193E-03 1.91 4.4 T 6 -167.3379723 -0.118983E-06 0.635E-04 1.91 13.4 T 7 -167.3379723 -0.131672E-08 0.459E-04 1.91 18.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.1680573 Eh change -0.3597521E-04 Eh gradient norm : 0.0029163 Eh/α predicted -0.3003983E-04 ( -16.50%) displ. norm : 0.1440424 α lambda -0.6588436E-04 maximum displ.: 0.0632586 α in ANC's #14, #2, #15, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -167.3372960 -0.167337E+03 0.140E-02 1.90 0.0 T 2 -167.3372957 0.295079E-06 0.164E-02 1.90 1.0 T 3 -167.3372976 -0.184188E-05 0.798E-03 1.90 1.1 T 4 -167.3372974 0.205309E-06 0.460E-03 1.90 1.8 T 5 -167.3372977 -0.361312E-06 0.238E-03 1.90 3.6 T 6 -167.3372978 -0.534334E-07 0.529E-04 1.90 16.0 T 7 -167.3372978 -0.837161E-09 0.316E-04 1.90 26.8 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.102 sec * total energy : -165.1680859 Eh change -0.2862364E-04 Eh gradient norm : 0.0030024 Eh/α predicted -0.3362927E-04 ( 17.49%) displ. norm : 0.0518382 α lambda -0.3131653E-04 maximum displ.: 0.0220087 α in ANC's #2, #14, #15, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -167.3371254 -0.167337E+03 0.548E-03 1.90 0.0 T 2 -167.3371254 0.296591E-07 0.526E-03 1.90 1.6 T 3 -167.3371255 -0.105227E-06 0.398E-03 1.90 2.1 T 4 -167.3371255 -0.147245E-07 0.157E-03 1.90 5.4 T 5 -167.3371255 -0.433343E-07 0.868E-04 1.90 9.8 T 6 -167.3371255 -0.502911E-08 0.149E-04 1.90 56.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.102 sec * total energy : -165.1681106 Eh change -0.2465186E-04 Eh gradient norm : 0.0018820 Eh/α predicted -0.1570409E-04 ( -36.30%) displ. norm : 0.2379239 α lambda -0.5745270E-04 maximum displ.: 0.1103872 α in ANC's #2, #14, #15, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -167.3366682 -0.167337E+03 0.179E-02 1.90 0.0 T 2 -167.3366684 -0.167852E-06 0.144E-02 1.90 1.0 T 3 -167.3366683 0.506070E-07 0.152E-02 1.90 1.0 T 4 -167.3366691 -0.787937E-06 0.392E-03 1.90 2.2 T 5 -167.3366695 -0.428816E-06 0.246E-03 1.90 3.4 T 6 -167.3366696 -0.527407E-07 0.441E-04 1.90 19.2 T 7 -167.3366696 0.127918E-08 0.301E-04 1.90 28.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.102 sec * total energy : -165.1681601 Eh change -0.4953462E-04 Eh gradient norm : 0.0023582 Eh/α predicted -0.2945469E-04 ( -40.54%) displ. norm : 0.1346705 α lambda -0.2791499E-04 maximum displ.: 0.0630833 α in ANC's #2, #14, #15, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -167.3364266 -0.167336E+03 0.970E-03 1.90 0.0 T 2 -167.3364266 -0.276206E-07 0.679E-03 1.90 1.2 T 3 -167.3364264 0.253660E-06 0.766E-03 1.90 1.1 T 4 -167.3364267 -0.358195E-06 0.189E-03 1.90 4.5 T 5 -167.3364268 -0.538108E-07 0.674E-04 1.90 12.6 T 6 -167.3364268 -0.721511E-08 0.220E-04 1.90 38.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.102 sec * total energy : -165.1681846 Eh change -0.2454044E-04 Eh gradient norm : 0.0020530 Eh/α predicted -0.1421135E-04 ( -42.09%) displ. norm : 0.2548971 α lambda -0.5330224E-04 maximum displ.: 0.1221359 α in ANC's #2, #14, #15, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -167.3363209 -0.167336E+03 0.185E-02 1.91 0.0 T 2 -167.3363210 -0.786509E-07 0.144E-02 1.91 1.0 T 3 -167.3363208 0.145379E-06 0.138E-02 1.91 1.0 T 4 -167.3363215 -0.628305E-06 0.380E-03 1.91 2.2 T 5 -167.3363217 -0.198526E-06 0.151E-03 1.91 5.6 T 6 -167.3363217 -0.254177E-07 0.425E-04 1.91 20.0 T 7 -167.3363217 0.901224E-09 0.293E-04 1.91 29.0 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.1682264 Eh change -0.4172680E-04 Eh gradient norm : 0.0012962 Eh/α predicted -0.2838371E-04 ( -31.98%) displ. norm : 0.4179083 α lambda -0.4325444E-04 maximum displ.: 0.2052127 α in ANC's #2, #14, #15, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -167.3357076 -0.167336E+03 0.305E-02 1.91 0.0 T 2 -167.3357072 0.461100E-06 0.275E-02 1.92 1.0 T 3 -167.3357084 -0.120556E-05 0.204E-02 1.92 1.0 T 4 -167.3357092 -0.841586E-06 0.660E-03 1.92 1.3 T 5 -167.3357098 -0.558325E-06 0.278E-03 1.92 3.1 T 6 -167.3357098 -0.735955E-07 0.527E-04 1.92 16.1 T 7 -167.3357098 0.901508E-09 0.440E-04 1.92 19.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.1682702 Eh change -0.4385477E-04 Eh gradient norm : 0.0018522 Eh/α predicted -0.2330742E-04 ( -46.85%) displ. norm : 0.4239971 α lambda 0.8796189E-05 maximum displ.: 0.2082586 α in ANC's #2, #14, #15, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -167.3335924 -0.167334E+03 0.312E-02 1.92 0.0 T 2 -167.3335918 0.614790E-06 0.288E-02 1.93 1.0 T 3 -167.3335934 -0.160452E-05 0.204E-02 1.92 1.0 T 4 -167.3335942 -0.759246E-06 0.710E-03 1.92 1.2 T 5 -167.3335948 -0.635598E-06 0.287E-03 1.92 3.0 T 6 -167.3335949 -0.792843E-07 0.545E-04 1.92 15.6 T 7 -167.3335949 0.306585E-09 0.489E-04 1.92 17.4 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.102 sec * total energy : -165.1682631 Eh change 0.7087247E-05 Eh gradient norm : 0.0040174 Eh/α predicted 0.4745431E-05 ( -33.04%) displ. norm : 0.0871260 α lambda -0.4293454E-04 maximum displ.: 0.0385669 α in ANC's #14, #15, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -167.3359555 -0.167336E+03 0.768E-03 1.92 0.0 T 2 -167.3359556 -0.435747E-07 0.553E-03 1.92 1.5 T 3 -167.3359554 0.148995E-06 0.596E-03 1.92 1.4 T 4 -167.3359557 -0.296346E-06 0.220E-03 1.92 3.9 T 5 -167.3359558 -0.397126E-07 0.612E-04 1.92 13.8 T 6 -167.3359558 -0.958127E-08 0.260E-04 1.92 32.6 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.103 sec * total energy : -165.1682968 Eh change -0.3363103E-04 Eh gradient norm : 0.0023934 Eh/α predicted -0.2163853E-04 ( -35.66%) displ. norm : 0.0937463 α lambda -0.5733971E-04 maximum displ.: 0.0283024 α in ANC's #14, #16, #9, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -167.3384578 -0.167338E+03 0.911E-03 1.92 0.0 T 2 -167.3384577 0.116251E-06 0.673E-03 1.92 1.3 T 3 -167.3384576 0.910387E-07 0.713E-03 1.92 1.2 T 4 -167.3384582 -0.622163E-06 0.342E-03 1.92 2.5 T 5 -167.3384583 -0.833393E-07 0.109E-03 1.92 7.8 T 6 -167.3384583 -0.339815E-07 0.305E-04 1.92 27.8 T 7 -167.3384583 -0.303260E-10 0.208E-04 1.92 40.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.1683348 Eh change -0.3804008E-04 Eh gradient norm : 0.0009990 Eh/α predicted -0.2892259E-04 ( -23.97%) displ. norm : 0.1853082 α lambda -0.2813958E-04 maximum displ.: 0.1003303 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -167.3394192 -0.167339E+03 0.124E-02 1.93 0.0 T 2 -167.3394189 0.358943E-06 0.110E-02 1.93 1.0 T 3 -167.3394195 -0.645313E-06 0.877E-03 1.93 1.0 T 4 -167.3394198 -0.242745E-06 0.418E-03 1.93 2.0 T 5 -167.3394199 -0.160230E-06 0.170E-03 1.93 5.0 T 6 -167.3394200 -0.538915E-07 0.334E-04 1.93 25.4 T 7 -167.3394200 0.174947E-08 0.268E-04 1.93 31.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.102 sec * total energy : -165.1683647 Eh change -0.2986259E-04 Eh gradient norm : 0.0019615 Eh/α predicted -0.1428941E-04 ( -52.15%) displ. norm : 0.2422889 α lambda -0.2859186E-04 maximum displ.: 0.1356481 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -167.3382301 -0.167338E+03 0.149E-02 1.93 0.0 T 2 -167.3382300 0.174064E-06 0.129E-02 1.93 1.0 T 3 -167.3382303 -0.285091E-06 0.106E-02 1.93 1.0 T 4 -167.3382306 -0.325361E-06 0.366E-03 1.93 2.3 T 5 -167.3382307 -0.115382E-06 0.158E-03 1.93 5.4 T 6 -167.3382307 -0.254128E-07 0.360E-04 1.93 23.6 T 7 -167.3382307 0.102926E-08 0.257E-04 1.93 33.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.102 sec * total energy : -165.1684003 Eh change -0.3559791E-04 Eh gradient norm : 0.0013823 Eh/α predicted -0.1467063E-04 ( -58.79%) displ. norm : 0.3142170 α lambda -0.3404767E-04 maximum displ.: 0.1762790 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -167.3364907 -0.167336E+03 0.182E-02 1.94 0.0 T 2 -167.3364907 0.123006E-07 0.146E-02 1.94 1.0 T 3 -167.3364907 0.799208E-07 0.136E-02 1.94 1.0 T 4 -167.3364913 -0.681854E-06 0.240E-03 1.94 3.5 T 5 -167.3364914 -0.543038E-07 0.127E-03 1.94 6.7 T 6 -167.3364914 -0.101483E-07 0.457E-04 1.94 18.6 T 7 -167.3364914 -0.125311E-08 0.206E-04 1.94 41.2 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.102 sec * total energy : -165.1684410 Eh change -0.4069486E-04 Eh gradient norm : 0.0010788 Eh/α predicted -0.1777213E-04 ( -56.33%) displ. norm : 0.3703378 α lambda -0.3620183E-04 maximum displ.: 0.2067094 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -167.3353871 -0.167335E+03 0.205E-02 1.94 0.0 T 2 -167.3353867 0.348664E-06 0.181E-02 1.95 1.0 T 3 -167.3353872 -0.481690E-06 0.142E-02 1.95 1.0 T 4 -167.3353878 -0.632428E-06 0.205E-03 1.95 4.1 T 5 -167.3353879 -0.671513E-07 0.139E-03 1.95 6.1 T 6 -167.3353879 -0.183436E-07 0.342E-04 1.95 24.8 T 7 -167.3353879 0.520581E-08 0.393E-04 1.95 21.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.1684827 Eh change -0.4170672E-04 Eh gradient norm : 0.0018707 Eh/α predicted -0.1920648E-04 ( -53.95%) displ. norm : 0.4395486 α lambda -0.4247422E-04 maximum displ.: 0.2471007 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -167.3345257 -0.167335E+03 0.232E-02 1.95 0.0 T 2 -167.3345253 0.368742E-06 0.193E-02 1.95 1.0 T 3 -167.3345255 -0.193757E-06 0.167E-02 1.95 1.0 T 4 -167.3345266 -0.106690E-05 0.279E-03 1.95 3.0 T 5 -167.3345267 -0.917049E-07 0.118E-03 1.95 7.2 T 6 -167.3345267 -0.790575E-08 0.428E-04 1.95 19.8 T 7 -167.3345267 -0.431754E-09 0.355E-04 1.95 23.9 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.1685325 Eh change -0.4980766E-04 Eh gradient norm : 0.0023963 Eh/α predicted -0.2306155E-04 ( -53.70%) displ. norm : 0.3478480 α lambda -0.5356027E-04 maximum displ.: 0.1964849 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -167.3351458 -0.167335E+03 0.177E-02 1.95 0.0 T 2 -167.3351453 0.471759E-06 0.165E-02 1.95 1.0 T 3 -167.3351460 -0.654357E-06 0.116E-02 1.95 1.0 T 4 -167.3351464 -0.374162E-06 0.267E-03 1.95 3.2 T 5 -167.3351465 -0.802898E-07 0.756E-04 1.95 11.2 T 6 -167.3351465 -0.571760E-08 0.376E-04 1.95 22.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.102 sec * total energy : -165.1685770 Eh change -0.4448334E-04 Eh gradient norm : 0.0019032 Eh/α predicted -0.3002337E-04 ( -32.51%) displ. norm : 0.6915147 α lambda -0.6402087E-04 maximum displ.: 0.3924454 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -167.3359592 -0.167336E+03 0.354E-02 1.95 0.0 T 2 -167.3359570 0.216863E-05 0.335E-02 1.96 1.0 T 3 -167.3359600 -0.304359E-05 0.225E-02 1.95 1.0 T 4 -167.3359614 -0.142076E-05 0.546E-03 1.95 1.6 T 5 -167.3359618 -0.332858E-06 0.169E-03 1.96 5.0 T 6 -167.3359618 -0.290927E-07 0.716E-04 1.96 11.8 T 7 -167.3359618 0.143405E-08 0.498E-04 1.96 17.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.1686396 Eh change -0.6260127E-04 Eh gradient norm : 0.0011892 Eh/α predicted -0.3881647E-04 ( -37.99%) displ. norm : 0.3584367 α lambda -0.2901912E-04 maximum displ.: 0.2094035 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -167.3373035 -0.167337E+03 0.192E-02 1.96 0.0 T 2 -167.3373029 0.647033E-06 0.197E-02 1.96 1.0 T 3 -167.3373042 -0.130701E-05 0.110E-02 1.96 1.0 T 4 -167.3373044 -0.187545E-06 0.338E-03 1.96 2.5 T 5 -167.3373045 -0.149009E-06 0.194E-03 1.96 4.4 T 6 -167.3373046 -0.294039E-07 0.356E-04 1.96 23.8 T 7 -167.3373046 0.688203E-09 0.299E-04 1.96 28.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.102 sec * total energy : -165.1686732 Eh change -0.3359579E-04 Eh gradient norm : 0.0010938 Eh/α predicted -0.1533930E-04 ( -54.34%) displ. norm : 0.5132996 α lambda -0.3876916E-04 maximum displ.: 0.3013252 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -167.3368332 -0.167337E+03 0.293E-02 1.96 0.0 T 2 -167.3368314 0.179315E-05 0.306E-02 1.96 1.0 T 3 -167.3368352 -0.381511E-05 0.167E-02 1.96 1.0 T 4 -167.3368355 -0.292934E-06 0.804E-03 1.96 1.1 T 5 -167.3368360 -0.498657E-06 0.357E-03 1.96 2.4 T 6 -167.3368361 -0.108087E-06 0.642E-04 1.96 13.2 T 7 -167.3368361 0.180833E-08 0.475E-04 1.96 17.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.1687144 Eh change -0.4127906E-04 Eh gradient norm : 0.0014695 Eh/α predicted -0.2165823E-04 ( -47.53%) displ. norm : 0.3585405 α lambda -0.3652436E-04 maximum displ.: 0.2061159 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -167.3390638 -0.167339E+03 0.226E-02 1.96 0.0 T 2 -167.3390621 0.165632E-05 0.248E-02 1.97 1.0 T 3 -167.3390665 -0.443647E-05 0.129E-02 1.97 1.0 T 4 -167.3390668 -0.219180E-06 0.821E-03 1.97 1.0 T 5 -167.3390671 -0.300177E-06 0.395E-03 1.97 2.1 T 6 -167.3390672 -0.173060E-06 0.773E-04 1.97 11.0 T 7 -167.3390672 -0.195431E-08 0.439E-04 1.97 19.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.1687415 Eh change -0.2707102E-04 Eh gradient norm : 0.0023077 Eh/α predicted -0.1930779E-04 ( -28.68%) displ. norm : 0.2004615 α lambda -0.1985653E-04 maximum displ.: 0.1203846 α in ANC's #2, #4, #7, ... * RMSD in coord.: 0.4492756 α energy gain -0.7990607E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0120291952681866E-002 Lowest eigenvalues of input Hessian 0.010000 0.010070 0.010119 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010221 0.010269 0.010280 0.010441 0.010496 0.010529 0.010639 0.010733 0.010823 Highest eigenvalues 1.481986 1.489696 1.513737 1.516968 1.523561 1.606343 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -167.3377985 -0.167338E+03 0.121E-02 1.97 0.0 T 2 -167.3377982 0.307663E-06 0.124E-02 1.97 1.0 T 3 -167.3377989 -0.717521E-06 0.726E-03 1.97 1.2 T 4 -167.3377990 -0.927111E-07 0.395E-03 1.97 2.1 T 5 -167.3377991 -0.829295E-07 0.172E-03 1.97 4.9 T 6 -167.3377991 -0.260673E-07 0.369E-04 1.97 23.0 T 7 -167.3377991 -0.148199E-08 0.177E-04 1.97 48.0 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.102 sec * total energy : -165.1687548 Eh change -0.1334248E-04 Eh gradient norm : 0.0010802 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0306171 α lambda -0.8047509E-05 maximum displ.: 0.0125737 α in ANC's #11, #20, #15, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -167.3371939 -0.167337E+03 0.446E-03 1.97 0.0 T 2 -167.3371938 0.549652E-07 0.508E-03 1.97 1.7 T 3 -167.3371939 -0.136608E-06 0.246E-03 1.97 3.5 T 4 -167.3371939 0.993990E-08 0.751E-04 1.97 11.3 T 5 -167.3371939 -0.208273E-07 0.740E-04 1.97 11.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.102 sec * total energy : -165.1687631 Eh change -0.8251403E-05 Eh gradient norm : 0.0004966 Eh/α predicted -0.4041708E-05 ( -51.02%) displ. norm : 0.0793722 α lambda -0.1233523E-04 maximum displ.: 0.0330006 α in ANC's #11, #20, #1, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -167.3364694 -0.167336E+03 0.887E-03 1.97 0.0 T 2 -167.3364687 0.728220E-06 0.144E-02 1.97 1.0 T 3 -167.3364697 -0.105516E-05 0.362E-03 1.97 2.3 T 4 -167.3364697 0.553505E-07 0.216E-03 1.97 3.9 T 5 -167.3364697 -0.698265E-07 0.740E-04 1.97 11.5 T 6 -167.3364698 -0.100978E-07 0.287E-04 1.97 29.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.102 sec * total energy : -165.1687722 Eh change -0.9146527E-05 Eh gradient norm : 0.0014508 Eh/α predicted -0.6191094E-05 ( -32.31%) displ. norm : 0.1244889 α lambda -0.1766737E-04 maximum displ.: 0.0511934 α in ANC's #11, #20, #1, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -167.3361696 -0.167336E+03 0.128E-02 1.96 0.0 T 2 -167.3361690 0.557662E-06 0.165E-02 1.96 1.0 T 3 -167.3361709 -0.183042E-05 0.625E-03 1.96 1.4 T 4 -167.3361707 0.184330E-06 0.334E-03 1.96 2.5 T 5 -167.3361710 -0.272482E-06 0.135E-03 1.96 6.3 T 6 -167.3361710 -0.302036E-07 0.263E-04 1.96 32.3 T 7 -167.3361710 0.102659E-08 0.326E-04 1.96 26.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.1687787 Eh change -0.6468209E-05 Eh gradient norm : 0.0020932 Eh/α predicted -0.8895383E-05 ( 37.52%) displ. norm : 0.0258277 α lambda -0.1329451E-04 maximum displ.: 0.0082104 α in ANC's #2, #1, #23, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -167.3367050 -0.167337E+03 0.368E-03 1.96 0.0 T 2 -167.3367050 0.771430E-07 0.526E-03 1.96 1.6 T 3 -167.3367051 -0.160574E-06 0.176E-03 1.96 4.8 T 4 -167.3367051 0.159083E-07 0.136E-03 1.96 6.2 T 5 -167.3367051 -0.193043E-07 0.649E-04 1.96 13.1 T 6 -167.3367051 -0.390119E-08 0.886E-05 1.96 95.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.102 sec * total energy : -165.1687888 Eh change -0.1005146E-04 Eh gradient norm : 0.0011208 Eh/α predicted -0.6652539E-05 ( -33.82%) displ. norm : 0.0899388 α lambda -0.1479501E-04 maximum displ.: 0.0303172 α in ANC's #1, #11, #2, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -167.3376367 -0.167338E+03 0.901E-03 1.96 0.0 T 2 -167.3376363 0.395063E-06 0.118E-02 1.96 1.0 T 3 -167.3376371 -0.805616E-06 0.456E-03 1.96 1.9 T 4 -167.3376370 0.563370E-07 0.314E-03 1.96 2.7 T 5 -167.3376371 -0.863716E-07 0.152E-03 1.96 5.6 T 6 -167.3376371 -0.222153E-07 0.197E-04 1.96 43.1 T 7 -167.3376371 -0.345182E-09 0.120E-04 1.96 70.7 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.102 sec * total energy : -165.1687997 Eh change -0.1092361E-04 Eh gradient norm : 0.0011377 Eh/α predicted -0.7424320E-05 ( -32.03%) displ. norm : 0.0726409 α lambda -0.6138834E-05 maximum displ.: 0.0258359 α in ANC's #1, #11, #2, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -167.3374568 -0.167337E+03 0.553E-03 1.96 0.0 T 2 -167.3374568 -0.163486E-07 0.340E-03 1.96 2.5 T 3 -167.3374567 0.160583E-06 0.410E-03 1.96 2.1 T 4 -167.3374569 -0.171576E-06 0.887E-04 1.96 9.6 T 5 -167.3374569 -0.107601E-07 0.308E-04 1.96 27.6 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.102 sec * total energy : -165.1688074 Eh change -0.7689593E-05 Eh gradient norm : 0.0008320 Eh/α predicted -0.3078048E-05 ( -59.97%) displ. norm : 0.2207789 α lambda -0.1618085E-04 maximum displ.: 0.0779045 α in ANC's #1, #11, #2, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -167.3367541 -0.167337E+03 0.162E-02 1.96 0.0 T 2 -167.3367541 0.698823E-07 0.113E-02 1.96 1.0 T 3 -167.3367529 0.113260E-05 0.143E-02 1.96 1.0 T 4 -167.3367544 -0.145620E-05 0.315E-03 1.96 2.7 T 5 -167.3367546 -0.183727E-06 0.904E-04 1.96 9.4 T 6 -167.3367546 -0.307354E-07 0.304E-04 1.96 27.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.102 sec * total energy : -165.1688209 Eh change -0.1352775E-04 Eh gradient norm : 0.0007889 Eh/α predicted -0.8275903E-05 ( -38.82%) displ. norm : 0.0913474 α lambda -0.5498277E-05 maximum displ.: 0.0364412 α in ANC's #2, #1, #11, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -167.3369396 -0.167337E+03 0.675E-03 1.96 0.0 T 2 -167.3369396 0.305376E-07 0.487E-03 1.96 1.7 T 3 -167.3369395 0.158140E-06 0.587E-03 1.96 1.4 T 4 -167.3369397 -0.244907E-06 0.157E-03 1.96 5.4 T 5 -167.3369398 -0.505962E-07 0.622E-04 1.96 13.6 T 6 -167.3369398 -0.100260E-07 0.135E-04 1.96 62.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.102 sec * total energy : -165.1688266 Eh change -0.5659187E-05 Eh gradient norm : 0.0006062 Eh/α predicted -0.2762837E-05 ( -51.18%) displ. norm : 0.0879092 α lambda -0.5481787E-05 maximum displ.: 0.0370647 α in ANC's #2, #1, #11, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -167.3372578 -0.167337E+03 0.638E-03 1.96 0.0 T 2 -167.3372577 0.604058E-07 0.498E-03 1.96 1.7 T 3 -167.3372576 0.106801E-06 0.583E-03 1.96 1.5 T 4 -167.3372578 -0.204252E-06 0.152E-03 1.96 5.6 T 5 -167.3372579 -0.590916E-07 0.594E-04 1.96 14.3 T 6 -167.3372579 -0.587175E-08 0.137E-04 1.96 62.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.102 sec * total energy : -165.1688328 Eh change -0.6205859E-05 Eh gradient norm : 0.0004541 Eh/α predicted -0.2750955E-05 ( -55.67%) displ. norm : 0.1342061 α lambda -0.6862379E-05 maximum displ.: 0.0583282 α in ANC's #2, #1, #11, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -167.3372861 -0.167337E+03 0.946E-03 1.95 0.0 T 2 -167.3372859 0.144521E-06 0.753E-03 1.95 1.1 T 3 -167.3372857 0.230611E-06 0.886E-03 1.95 1.0 T 4 -167.3372862 -0.443273E-06 0.215E-03 1.95 4.0 T 5 -167.3372863 -0.125257E-06 0.840E-04 1.95 10.1 T 6 -167.3372863 -0.101462E-07 0.200E-04 1.95 42.4 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.102 sec * total energy : -165.1688385 Eh change -0.5762607E-05 Eh gradient norm : 0.0004997 Eh/α predicted -0.3461103E-05 ( -39.94%) displ. norm : 0.0515372 α lambda -0.3002058E-05 maximum displ.: 0.0242119 α in ANC's #2, #1, #26, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -167.3373538 -0.167337E+03 0.415E-03 1.95 0.0 T 2 -167.3373537 0.534928E-07 0.466E-03 1.95 1.8 T 3 -167.3373538 -0.852452E-07 0.233E-03 1.95 3.6 T 4 -167.3373538 -0.724111E-08 0.959E-04 1.95 8.8 T 5 -167.3373538 -0.665196E-08 0.412E-04 1.95 20.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.102 sec * total energy : -165.1688413 Eh change -0.2814674E-05 Eh gradient norm : 0.0004127 Eh/α predicted -0.1507590E-05 ( -46.44%) displ. norm : 0.0409340 α lambda -0.2384122E-05 maximum displ.: 0.0172431 α in ANC's #2, #16, #26, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 54 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0178454 Eh -11.1982 kcal/mol total RMSD : 0.8345451 a0 0.4416 Å total power (kW/mol): -0.8676514 (step) -3.1644 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 14.806 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 1.066 sec ( 7.202%) ANC generation ... 0 min, 0.056 sec ( 0.376%) coordinate transformation ... 0 min, 0.006 sec ( 0.041%) single point calculation ... 0 min, 13.485 sec ( 91.078%) optimization log ... 0 min, 0.037 sec ( 0.251%) hessian update ... 0 min, 0.008 sec ( 0.056%) rational function ... 0 min, 0.030 sec ( 0.201%) ================ final structure: ================ 139 xtb: 6.5.1 (b24c23e) N -3.23069969638549 -3.38698787025678 2.74698941458318 C -3.44239094945565 -4.25805553650617 1.59903123539543 C -2.68892450674771 -5.56250141949791 1.84131074074724 N -3.14116032499850 -6.07683179108106 3.13353051433713 C -4.31392190134218 -6.94538822721918 3.02726555337520 C -5.22422772887892 -6.58725621899590 4.20162734507658 N -5.51305648904561 -5.15549423341975 4.11821307766444 Mo -3.89055537146064 -4.11382396222302 4.41428791287188 N -2.54587543164040 -5.00341397334888 5.47643366972311 C -1.44638051742954 -5.60233391268946 4.73729228286405 C -2.05796572648381 -6.71048457765300 3.88474458868106 H -0.66040167384464 -5.99760695046224 5.37990560008954 H -0.98568214461443 -4.85301615341591 4.08109178042601 H -2.47607011343738 -7.46680955173135 4.55348379756232 H -1.32131648118668 -7.18628722714945 3.22605810802171 H -6.12988170983056 -7.19500991222641 4.16722076702794 H -4.70631163485324 -6.83438806242746 5.14446496699294 H -4.84216526523317 -6.74051612526941 2.09394844385922 H -4.03964251075000 -8.00709620172582 3.04178627127529 H -3.13250972084389 -3.78893991035300 0.66382005735551 H -4.51468711035506 -4.48532998969024 1.49656568931032 H -1.61754455274291 -5.34733842227775 1.89166757827488 H -2.85949920973454 -6.27893138053871 1.02826736387307 C -0.93140697565294 -0.90145768596806 -3.13808304838793 C -1.56092236094998 -0.70441391553298 -1.76435843781818 C -2.33019970506599 -1.96064683687387 -1.33012501970761 N -3.00023159481339 -1.91277208471571 -0.04165935321327 C -4.08072270119006 -0.95018061277482 0.03978011074064 C -4.88612238424403 -1.21989652245170 1.30624548827614 C -3.98525753157801 -1.05749392971025 2.52568126405923 C -2.76950581126165 -2.00970101090673 2.46555398952315 C -1.75100836909871 -1.62223273277389 3.58356946372467 C -1.40014281236210 -0.11967760497580 3.67772002605390 C 0.08701665407346 -0.06919128909528 4.02749193421938 C 0.65758232175326 -1.24441681699970 3.24332476917224 C -0.38160621465454 -2.33918663560869 3.48478301978137 C -2.09145950549593 -1.80908653822064 1.08819796583093 C -10.48742555803906 0.16467248631112 3.22478526843326 C -10.03300963185249 -1.01326860755924 4.07943233557693 C -8.61337210334980 -1.44689670759852 3.71148428716282 N -8.24636423161613 -2.70683471637023 4.33132375937964 C -8.15712157994573 -2.60899735608004 5.78101602511308 C -7.34007329649484 -3.76074538184751 6.36597761386072 C -7.54057174333635 -5.01449582049992 5.52465699874481 C -6.95047433863098 -4.81172630307885 4.10523810400995 C -7.77888530406603 -5.66493832021138 3.09238178512488 C -9.27155170461024 -5.27220175677666 3.03344152310521 C -9.67615772423740 -5.47482714334720 1.57434619564964 C -8.44415355255450 -5.00926680500133 0.80883551845157 C -7.28367427344921 -5.57563110887369 1.63141978006198 C -7.08130672191601 -3.31712260505388 3.72675116221302 C -1.88377553610880 -10.91844017993859 8.05521124587195 C -2.13016342330577 -9.43681693479372 8.31341564166367 C -2.92557941961790 -8.80328993490812 7.16120153659973 N -3.26081601617184 -7.39469017961896 7.28808429765220 C -4.29430036499501 -7.13862077619947 8.28625428052480 C -4.30324930145320 -5.66057330239132 8.67499856708888 C -3.92263367086865 -4.80985516979264 7.46835886473751 C -2.48987243365371 -5.08993891604706 6.94327494816199 C -1.51986704580709 -3.99353435341693 7.47090467241176 C -1.58594355178875 -3.67311200607874 8.96918689641045 C -0.40653304510239 -2.72267682893939 9.16397225115663 C 0.69247742711330 -3.27646761650325 8.24448950077569 C -0.01508102484723 -4.24213920200956 7.27453518188310 C -2.11897529807333 -6.51166201200376 7.44312334231811 H -0.38538726723577 -0.00985985623381 -3.43819367574438 H -1.69666750448590 -1.10099412582499 -3.88531847945655 H -0.23758041362514 -1.73966029621023 -3.12630046931805 H -2.24116774927514 0.14861173179822 -1.80007780195819 H -0.77517828134861 -0.48217696435686 -1.03964093899274 H -3.09743167180184 -2.17979274739014 -2.07899726043032 H -1.63576692859270 -2.80744917320858 -1.30906271524861 H -3.71180789749616 0.08926238443659 0.06375120570294 H -4.71104375579018 -1.06940800665266 -0.84441854329269 H -5.71618751495650 -0.51503471476518 1.36533040238142 H -5.29379823086031 -2.23038862404601 1.26935510301562 H -3.63917180394043 -0.02539370012471 2.55661321123684 H -4.53925051180216 -1.25995135281117 3.44523187266999 H -2.23034108514225 -1.92788682690307 4.52220951586668 H -1.54508554758774 0.38212638513540 2.72145836662503 H -2.01123362366620 0.39154500289178 4.41953451694032 H 0.54192766376545 0.88297510083363 3.75858171297759 H 0.23147533391121 -0.22936217013685 5.09660665824711 H 0.71725294596069 -0.99210730581642 2.18406336164684 H 1.65088501253988 -1.53585521564160 3.58161157721869 H -0.16201570940817 -2.81184243561826 4.44207949362386 H -0.35852606359510 -3.10330859604546 2.71035923002370 H -1.30157446569861 -2.54817188901514 0.93955942128465 H -1.61761446153863 -0.81800857673249 1.11735394746202 H -9.81704054932579 1.01212255984116 3.35336725451114 H -10.50045893767776 -0.10546113230703 2.17109584201929 H -11.48938606798566 0.47562782654383 3.51036985034571 H -10.07683405714113 -0.72884745102762 5.13126252676106 H -10.70739507133741 -1.85795736364476 3.93000311230747 H -7.90463072721744 -0.64171613109631 3.97980217119021 H -8.56932409498494 -1.58225255007401 2.62762460364452 H -9.17766228620462 -2.64485250320102 6.17337693931882 H -7.71045409703150 -1.64692189022889 6.08692856671417 H -6.27936622983366 -3.49975623253273 6.37064989531148 H -7.65277589180863 -3.93940518209047 7.39489370212871 H -7.06108518758930 -5.87138819505350 6.00154461760969 H -8.60714588450040 -5.21711955716357 5.45307330243189 H -7.74349433717755 -6.70906181812482 3.41154547997306 H -9.87793314401305 -5.88545596143259 3.69859950782048 H -9.39716684409948 -4.22924692480914 3.31443696481410 H -9.86190526971280 -6.53172656326836 1.37315304169834 H -10.57231244263665 -4.91426601554256 1.31286140409075 H -8.41308005163013 -3.91877189962012 0.79484545918462 H -8.42876803123950 -5.36196860280636 -0.22181685006649 H -6.39504600271291 -4.95039936196837 1.54549297604876 H -7.03730077643787 -6.57225886351312 1.26295389608786 H -6.13959205893275 -2.80126953441518 4.00316900889569 H -7.19412180826915 -3.22888209965037 2.64592318360675 H -2.82649652929575 -11.45459495501943 7.96736109083803 H -1.31640428457214 -11.35767263893895 8.87271032865279 H -1.32132340943212 -11.06051851600952 7.13450820787699 H -2.67678434248152 -9.32441081461671 9.25155229021580 H -1.17120716050769 -8.92573737269543 8.42201616636349 H -2.34588306238977 -8.92778445226015 6.24004974378238 H -3.86748795584177 -9.34615113943296 7.03805822921487 H -4.15995402521614 -7.74967376883010 9.19046800559727 H -5.25474532123032 -7.41938335534878 7.83850230908140 H -3.61256176347105 -5.47930336513480 9.49689207990763 H -5.29933069648203 -5.38220009384624 9.01941617008896 H -4.62702901165488 -5.05182726009123 6.66048040898536 H -4.03149908185046 -3.75240024495010 7.70558515567460 H -1.79517743852607 -3.08133545688133 6.92032205461393 H -1.42073022192347 -4.57636212260707 9.55712551815409 H -2.52446080618262 -3.21907776819557 9.27798911549833 H -0.69093438572260 -1.71694713254335 8.85119234357200 H -0.08776004968531 -2.67154882235801 10.20396821283116 H 1.45203597812822 -3.80394611885011 8.82083271878824 H 1.19278138535047 -2.47087995291887 7.70878709559202 H 0.23073843030886 -5.26861320609007 7.54416426340425 H 0.30436440460816 -4.06988982576578 6.24948207738338 H -1.78986839646235 -6.43746224814800 8.48819543839560 H -1.29278957038226 -6.93853460934567 6.87796523565602 N -4.23933494057196 -2.69372248462431 5.34081193483249 H -4.41889913268665 -1.86188246965850 5.89187512008478 Bond Distances (Angstroems) --------------------------- N1-C2=1.4565 N1-Mo8=1.9348 N1-C31=1.4795 C2-N1=1.4565 C2-C3=1.5258 C2-Mo8=2.8544 C2-H20=1.0912 C2-H21=1.1009 C3-C2=1.5258 C3-N4=1.4625 C3-H22=1.0939 C3-H23=1.0970 N4-C3=1.4625 N4-C5=1.4632 N4-Mo8=2.4608 N4-C11=1.4626 C5-N4=1.4632 C5-C6=1.5284 C5-H18=1.0918 C5-H19=1.0967 C6-C5=1.5284 C6-N7=1.4630 C6-Mo8=2.8181 C6-H16=1.0912 C6-H17=1.1037 N7-C6=1.4630 N7-Mo8=1.9507 N7-C45=1.4780 Mo8-N1=1.9348 Mo8-C2=2.8544 Mo8-N4=2.4608 Mo8-C6=2.8181 Mo8-N7=1.9507 Mo8-N9=1.9307 Mo8-N138=1.7311 N9-Mo8=1.9307 N9-C10=1.4539 N9-C59=1.4705 C10-N9=1.4539 C10-C11=1.5261 C10-H12=1.0895 C10-H13=1.0974 C11-N4=1.4626 C11-C10=1.5261 C11-H14=1.0927 C11-H15=1.0968 H12-C10=1.0895 H13-C10=1.0974 H14-C11=1.0927 H15-C11=1.0968 H16-C6=1.0912 H17-C6=1.1037 H18-C5=1.0918 H19-C5=1.0967 H20-C2=1.0912 H21-C2=1.1009 H22-C3=1.0939 H23-C3=1.0970 C24-C25=1.5239 C24-H66=1.0877 C24-H67=1.0880 C24-H68=1.0882 C25-C24=1.5239 C25-C26=1.5357 C25-H69=1.0916 C25-H70=1.0918 C26-C25=1.5357 C26-N27=1.4531 C26-H71=1.0943 C26-H72=1.0953 N27-C26=1.4531 N27-C28=1.4494 N27-C37=1.4537 C28-N27=1.4494 C28-C29=1.5249 C28-H73=1.1032 C28-H74=1.0924 C29-C28=1.5249 C29-C30=1.5248 C29-H75=1.0906 C29-H76=1.0903 C30-C29=1.5248 C30-C31=1.5454 C30-H77=1.0890 C30-H78=1.0925 C31-N1=1.4795 C31-C30=1.5454 C31-C32=1.5612 C31-C37=1.5483 C32-C31=1.5612 C32-C33=1.5458 C32-C36=1.5489 C32-H79=1.0974 C33-C32=1.5458 C33-C34=1.5286 C33-H80=1.0896 C33-H81=1.0886 C34-C33=1.5286 C34-C35=1.5237 C34-H82=1.0890 C34-H83=1.0907 C35-C34=1.5237 C35-C36=1.5286 C35-H84=1.0905 C35-H85=1.0890 C36-C32=1.5489 C36-C35=1.5286 C36-H86=1.0900 C36-H87=1.0882 C37-N27=1.4537 C37-C31=1.5483 C37-H88=1.0919 C37-H89=1.0989 C38-C39=1.5246 C38-H90=1.0882 C38-H91=1.0878 C38-H92=1.0873 C39-C38=1.5246 C39-C40=1.5293 C39-H93=1.0905 C39-H94=1.0912 C40-C39=1.5293 C40-N41=1.4513 C40-H95=1.1057 C40-H96=1.0932 N41-C40=1.4513 N41-C42=1.4557 N41-C51=1.4475 C42-N41=1.4557 C42-C43=1.5285 C42-H97=1.0940 C42-H98=1.1039 C43-C42=1.5285 C43-C44=1.5231 C43-H99=1.0924 C43-H100=1.0901 C44-C43=1.5231 C44-C45=1.5505 C44-H101=1.0916 C44-H102=1.0880 C45-N7=1.4780 C45-C44=1.5505 C45-C46=1.5621 C45-C51=1.5473 C46-C45=1.5621 C46-C47=1.5446 C46-C50=1.5452 C46-H103=1.0924 C47-C46=1.5446 C47-C48=1.5277 C47-H104=1.0891 C47-H105=1.0874 C48-C47=1.5277 C48-C49=1.5233 C48-H106=1.0918 C48-H107=1.0889 C49-C48=1.5233 C49-C50=1.5311 C49-H108=1.0910 C49-H109=1.0894 C50-C46=1.5452 C50-C49=1.5311 C50-H110=1.0899 C50-H111=1.0907 C51-N41=1.4475 C51-C45=1.5473 C51-H112=1.1088 C51-H113=1.0903 C52-C53=1.5240 C52-H114=1.0881 C52-H115=1.0877 C52-H116=1.0882 C53-C52=1.5240 C53-C54=1.5368 C53-H117=1.0916 C53-H118=1.0921 C54-C53=1.5368 C54-N55=1.4535 C54-H119=1.0955 C54-H120=1.0941 N55-C54=1.4535 N55-C56=1.4595 N55-C65=1.4517 C56-N55=1.4595 C56-C57=1.5283 C56-H121=1.0996 C56-H122=1.0963 C57-C56=1.5283 C57-C58=1.5247 C57-H123=1.0888 C57-H124=1.0901 C58-C57=1.5247 C58-C59=1.5514 C58-H125=1.0988 C58-H126=1.0892 C59-N9=1.4705 C59-C58=1.5514 C59-C60=1.5561 C59-C65=1.5520 C60-C59=1.5561 C60-C61=1.5336 C60-C64=1.5378 C60-H127=1.1005 C61-C60=1.5336 C61-C62=1.5272 C61-H128=1.0903 C61-H129=1.0873 C62-C61=1.5272 C62-C63=1.5362 C62-H130=1.0910 C62-H131=1.0890 C63-C62=1.5362 C63-C64=1.5408 C63-H132=1.0896 C63-H133=1.0892 C64-C60=1.5378 C64-C63=1.5408 C64-H134=1.0894 C64-H135=1.0874 C65-N55=1.4517 C65-C59=1.5520 C65-H136=1.0982 C65-H137=1.0882 H66-C24=1.0877 H67-C24=1.0880 H68-C24=1.0882 H69-C25=1.0916 H70-C25=1.0918 H71-C26=1.0943 H72-C26=1.0953 H73-C28=1.1032 H74-C28=1.0924 H75-C29=1.0906 H76-C29=1.0903 H77-C30=1.0890 H78-C30=1.0925 H79-C32=1.0974 H80-C33=1.0896 H81-C33=1.0886 H82-C34=1.0890 H83-C34=1.0907 H84-C35=1.0905 H85-C35=1.0890 H86-C36=1.0900 H87-C36=1.0882 H88-C37=1.0919 H89-C37=1.0989 H90-C38=1.0882 H91-C38=1.0878 H92-C38=1.0873 H93-C39=1.0905 H94-C39=1.0912 H95-C40=1.1057 H96-C40=1.0932 H97-C42=1.0940 H98-C42=1.1039 H99-C43=1.0924 H100-C43=1.0901 H101-C44=1.0916 H102-C44=1.0880 H103-C46=1.0924 H104-C47=1.0891 H105-C47=1.0874 H106-C48=1.0918 H107-C48=1.0889 H108-C49=1.0910 H109-C49=1.0894 H110-C50=1.0899 H111-C50=1.0907 H112-C51=1.1088 H113-C51=1.0903 H114-C52=1.0881 H115-C52=1.0877 H116-C52=1.0882 H117-C53=1.0916 H118-C53=1.0921 H119-C54=1.0955 H120-C54=1.0941 H121-C56=1.0996 H122-C56=1.0963 H123-C57=1.0888 H124-C57=1.0901 H125-C58=1.0988 H126-C58=1.0892 H127-C60=1.1005 H128-C61=1.0903 H129-C61=1.0873 H130-C62=1.0910 H131-C62=1.0890 H132-C63=1.0896 H133-C63=1.0892 H134-C64=1.0894 H135-C64=1.0874 H136-C65=1.0982 H137-C65=1.0882 N138-Mo8=1.7311 N138-H139=1.0138 H139-N138=1.0138 C H Rav=1.0923 sigma=0.0047 Rmin=1.0873 Rmax=1.1088 84 C C Rav=1.5361 sigma=0.0116 Rmin=1.5231 Rmax=1.5621 39 N H Rav=1.0138 sigma=0.0000 Rmin=1.0138 Rmax=1.0138 1 N C Rav=1.4592 sigma=0.0090 Rmin=1.4475 Rmax=1.4795 18 Mo C Rav=2.8362 sigma=0.0181 Rmin=2.8181 Rmax=2.8544 2 Mo N Rav=2.0016 sigma=0.2433 Rmin=1.7311 Rmax=2.4608 5 selected bond angles (degree) -------------------- Mo8-N1-C2=113.89 C31-N1-C2=116.88 C31-N1-Mo8=128.31 C3-C2-N1=108.32 Mo8-C2-N1= 38.30 Mo8-C2-C3= 87.94 H20-C2-N1=112.15 H20-C2-C3=111.31 H20-C2-Mo8=150.25 H21-C2-N1=109.78 H21-C2-C3=108.62 H21-C2-Mo8= 87.09 H21-C2-H20=106.59 N4-C3-C2=106.75 H22-C3-C2=108.83 H22-C3-N4=109.35 H23-C3-C2=111.34 H23-C3-N4=112.15 H23-C3-H22=108.35 C5-N4-C3=113.11 Mo8-N4-C3=105.87 Mo8-N4-C5=105.50 C11-N4-C3=112.16 C11-N4-C5=111.95 C11-N4-Mo8=107.69 C6-C5-N4=106.41 H18-C5-N4=109.78 H18-C5-C6=108.95 H19-C5-N4=111.92 H19-C5-C6=111.45 H19-C5-H18=108.30 N7-C6-C5=107.64 Mo8-C6-C5= 88.96 Mo8-C6-N7= 40.43 H16-C6-C5=109.85 H16-C6-N7=112.30 H16-C6-Mo8=152.13 H17-C6-C5=108.93 H17-C6-N7=111.13 H17-C6-Mo8= 84.84 H17-C6-H16=106.96 Mo8-N7-C6=110.47 C45-N7-C6=114.84 C45-N7-Mo8=133.32 C2-Mo8-N1= 27.81 N4-Mo8-N1= 75.36 N4-Mo8-C2= 53.02 C6-Mo8-N1=115.22 C6-Mo8-C2= 87.45 C6-Mo8-N4= 53.47 N7-Mo8-N1=110.70 N7-Mo8-C2= 87.36 N7-Mo8-N4= 75.42 N7-Mo8-C6= 29.10 N9-Mo8-N1=114.18 N9-Mo8-C2=114.20 N9-Mo8-N4= 72.94 N9-Mo8-C6= 88.09 N9-Mo8-N7=114.63 N138-Mo8-N1=102.81 N138-Mo8-C2=126.94 N138-Mo8-N4=173.89 N138-Mo8-C6=131.69 N138-Mo8-N7=110.59 N138-Mo8-N9=102.94 C10-N9-Mo8=115.90 C59-N9-Mo8=127.04 C59-N9-C10=117.01 C11-C10-N9=106.26 H12-C10-N9=113.28 H12-C10-C11=110.80 H13-C10-N9=109.89 H13-C10-C11=109.27 H13-C10-H12=107.31 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=298.71 C3-C2-N1-C31=128.75 Mo8-C2-N1-C31=190.05 H20-C2-N1-Mo8=175.46 H20-C2-N1-C31= 5.51 H21-C2-N1-Mo8= 57.16 H21-C2-N1-C31=247.21 N4-C3-C2-N1= 54.20 N4-C3-C2-Mo8= 21.24 N4-C3-C2-H20=177.95 N4-C3-C2-H21=295.01 H22-C3-C2-N1=296.27 H22-C3-C2-Mo8=263.32 H22-C3-C2-H20= 60.03 H22-C3-C2-H21=177.08 H23-C3-C2-N1=176.91 H23-C3-C2-Mo8=143.95 H23-C3-C2-H20=300.66 H23-C3-C2-H21= 57.72 C5-N4-C3-C2= 89.16 C5-N4-C3-H22=206.74 C5-N4-C3-H23=326.96 Mo8-N4-C3-C2=334.11 Mo8-N4-C3-H22= 91.69 Mo8-N4-C3-H23=211.91 C11-N4-C3-C2=216.92 C11-N4-C3-H22=334.51 C11-N4-C3-H23= 94.72 C6-C5-N4-C3=220.61 C6-C5-N4-Mo8=335.88 C6-C5-N4-C11= 92.73 H18-C5-N4-C3=338.36 H18-C5-N4-Mo8= 93.63 H18-C5-N4-C11=210.48 H19-C5-N4-C3= 98.65 H19-C5-N4-Mo8=213.92 H19-C5-N4-C11=330.77 N7-C6-C5-N4= 56.53 N7-C6-C5-H18=298.23 N7-C6-C5-H19=178.79 Mo8-C6-C5-N4= 20.11 Mo8-C6-C5-H18=261.81 Mo8-C6-C5-H19=142.37 H16-C6-C5-N4=179.09 H16-C6-C5-H18= 60.78 H16-C6-C5-H19=301.34 H17-C6-C5-N4=295.93 H17-C6-C5-H18=177.63 H17-C6-C5-H19= 58.19 Mo8-N7-C6-C5=293.76 Mo8-N7-C6-H16=172.72 Mo8-N7-C6-H17= 52.96 C45-N7-C6-C5=125.29 C45-N7-C6-Mo8=191.54 C45-N7-C6-H16= 4.26 C45-N7-C6-H17=244.49 C2-Mo8-N1-C31=168.56 N4-Mo8-N1-C2= 33.15 N4-Mo8-N1-C31=201.71 C6-Mo8-N1-C2=356.57 C6-Mo8-N1-C31=165.13 N7-Mo8-N1-C2=325.28 N7-Mo8-N1-C31=133.84 N9-Mo8-N1-C2= 96.43 N9-Mo8-N1-C31=264.99 N138-Mo8-N1-C2=207.15 N138-Mo8-N1-C31= 15.71 N1-Mo8-N4-C3=357.62 N1-Mo8-N4-C5=237.48 N1-Mo8-N4-C11=117.77 C2-Mo8-N4-C3= 16.25 C2-Mo8-N4-C5=256.10 C2-Mo8-N4-C11=136.40 C6-Mo8-N4-C3=135.49 C6-Mo8-N4-C5= 15.34 C6-Mo8-N4-C11=255.64 N7-Mo8-N4-C3=114.07 N7-Mo8-N4-C5=353.93 N7-Mo8-N4-C11=234.22 N9-Mo8-N4-C3=236.09 N9-Mo8-N4-C5=115.94 N9-Mo8-N4-C11=356.24 N138-Mo8-N4-C3=284.28 N138-Mo8-N4-C5=164.13 N138-Mo8-N4-C11= 44.43 N1-Mo8-N7-C6=104.93 N1-Mo8-N7-C45=270.48 C2-Mo8-N7-C6= 89.50 C2-Mo8-N7-C45=255.06 N4-Mo8-N7-C6= 37.10 N4-Mo8-N7-C45=202.66 C6-Mo8-N7-C45=165.55 N9-Mo8-N7-C6=334.02 N9-Mo8-N7-C45=139.57 N138-Mo8-N7-C6=218.21 N138-Mo8-N7-C45= 23.76 C10-N9-Mo8-N1=331.35 C10-N9-Mo8-C2= 1.90 C10-N9-Mo8-N4= 36.04 C10-N9-Mo8-C6= 88.25 C10-N9-Mo8-N7=100.56 C10-N9-Mo8-N138=220.71 C59-N9-Mo8-N1=148.67 C59-N9-Mo8-C2=179.22 C59-N9-Mo8-N4=213.36 C59-N9-Mo8-C6=265.56 C59-N9-Mo8-N7=277.87 C59-N9-Mo8-N138= 38.02 C11-C10-N9-Mo8=295.68 C11-C10-N9-C59=118.08 H12-C10-N9-Mo8=173.79 H12-C10-N9-C59=356.20 H13-C10-N9-Mo8= 53.79 H13-C10-N9-C59=236.19 CMA Distance (Angstroems) --------------------------- R(CMA): 1.5026 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 307 : : # atomic orbitals 306 : : # shells 194 : : # electrons 310 : : 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 -167.3373538 -0.167337E+03 0.753E-05 1.95 0.0 T 2 -167.3373538 0.871125E-10 0.139E-04 1.95 61.0 T 3 -167.3373538 -0.192614E-09 0.268E-05 1.95 317.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7098320 -19.3155 ... ... ... ... 149 2.0000 -0.4157459 -11.3130 150 2.0000 -0.3927924 -10.6884 151 2.0000 -0.3875597 -10.5460 152 2.0000 -0.3842429 -10.4558 153 2.0000 -0.3656910 -9.9510 154 2.0000 -0.3654241 -9.9437 155 2.0000 -0.3593263 -9.7778 (HOMO) 156 -0.2875524 -7.8247 (LUMO) 157 -0.2801824 -7.6242 158 -0.2088397 -5.6828 159 -0.1957842 -5.3276 160 -0.1285795 -3.4988 ... ... ... 306 2.1072570 57.3414 ------------------------------------------------------------- HL-Gap 0.0717739 Eh 1.9531 eV Fermi-level -0.3234394 Eh -8.8012 eV SCC (total) 0 d, 0 h, 0 min, 0.186 sec SCC setup ... 0 min, 0.004 sec ( 2.078%) Dispersion ... 0 min, 0.005 sec ( 2.651%) classical contributions ... 0 min, 0.000 sec ( 0.200%) integral evaluation ... 0 min, 0.017 sec ( 9.090%) iterations ... 0 min, 0.055 sec ( 29.682%) molecular gradient ... 0 min, 0.103 sec ( 55.280%) printout ... 0 min, 0.002 sec ( 0.989%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.168841345574 Eh :: :: total w/o Gsasa/hb -165.125198679003 Eh :: :: gradient norm 0.000412511709 Eh/a0 :: :: HOMO-LUMO gap 1.953067305011 eV :: ::.................................................:: :: SCC energy -167.337353822775 Eh :: :: -> isotropic ES 0.139680102640 Eh :: :: -> anisotropic ES 0.020719065241 Eh :: :: -> anisotropic XC 0.102192247353 Eh :: :: -> dispersion -0.184721248884 Eh :: :: -> Gsolv -0.079612803604 Eh :: :: -> Gelec -0.035970137033 Eh :: :: -> Gsasa -0.048166546443 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.156172262434 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00041 estimated CPU time 139.44 min estimated wall time 11.63 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 14.13 18.50 19.22 25.65 28.49 34.61 eigval : 36.02 40.46 47.29 51.15 52.21 55.69 eigval : 58.96 64.67 69.12 73.86 76.44 81.32 eigval : 82.27 85.11 90.04 95.05 96.85 103.91 eigval : 108.65 114.20 119.15 125.06 141.93 147.92 eigval : 156.04 162.92 165.33 172.67 175.99 182.80 eigval : 188.84 196.10 203.23 205.69 213.17 224.55 eigval : 224.93 229.34 231.54 238.71 241.62 246.10 eigval : 251.10 256.29 261.15 269.89 279.14 291.14 eigval : 292.16 298.86 303.61 308.87 316.47 322.03 eigval : 332.57 340.49 344.50 349.17 354.89 365.75 eigval : 370.04 375.69 381.35 383.73 396.94 400.85 eigval : 406.23 409.91 422.66 439.90 448.67 457.38 eigval : 470.22 471.09 480.00 487.10 504.94 511.90 eigval : 526.76 534.80 548.41 551.80 566.18 571.01 eigval : 577.74 579.72 599.65 600.85 608.65 614.88 eigval : 617.59 622.26 636.04 651.54 655.40 659.47 eigval : 677.69 752.36 768.48 776.88 778.24 782.67 eigval : 790.27 799.92 814.54 840.59 844.26 845.84 eigval : 849.43 852.36 864.16 868.99 871.01 875.26 eigval : 877.11 881.25 882.67 900.76 901.19 902.39 eigval : 907.95 909.80 913.71 917.39 923.08 928.14 eigval : 930.54 936.84 939.53 946.68 952.91 954.35 eigval : 957.98 959.60 966.46 969.00 970.90 972.33 eigval : 976.24 980.77 981.73 984.31 987.13 991.25 eigval : 993.47 995.30 1002.06 1005.89 1008.87 1012.55 eigval : 1015.70 1023.90 1035.93 1038.14 1046.26 1051.63 eigval : 1053.44 1059.08 1060.65 1061.62 1062.79 1064.48 eigval : 1074.72 1079.86 1083.74 1086.86 1087.19 1089.53 eigval : 1090.16 1097.31 1098.23 1099.30 1102.56 1104.18 eigval : 1105.24 1105.74 1107.45 1108.80 1110.62 1118.87 eigval : 1121.26 1123.72 1125.23 1127.79 1130.77 1135.95 eigval : 1136.45 1139.29 1143.20 1145.58 1148.86 1152.65 eigval : 1164.07 1164.37 1166.00 1166.95 1169.36 1172.45 eigval : 1175.41 1176.68 1181.91 1184.59 1186.92 1196.80 eigval : 1199.34 1200.33 1201.80 1205.69 1207.75 1210.65 eigval : 1212.46 1216.64 1220.47 1224.61 1225.59 1226.29 eigval : 1227.48 1228.00 1235.63 1238.33 1240.10 1249.90 eigval : 1250.88 1252.54 1255.16 1259.84 1263.31 1266.11 eigval : 1266.43 1270.26 1274.47 1283.65 1286.22 1288.00 eigval : 1291.62 1293.81 1295.19 1296.44 1297.17 1298.57 eigval : 1300.05 1300.94 1301.74 1302.25 1303.72 1304.35 eigval : 1305.15 1311.34 1312.25 1313.75 1315.22 1317.15 eigval : 1321.50 1322.86 1324.08 1325.16 1326.17 1328.92 eigval : 1330.82 1333.04 1333.47 1334.58 1335.62 1337.25 eigval : 1339.34 1341.84 1346.68 1347.83 1351.24 1356.43 eigval : 1358.64 1360.83 1361.08 1368.24 1380.65 1411.91 eigval : 1416.12 1416.76 1450.67 1457.87 1459.11 1460.25 eigval : 1461.57 1462.72 1465.83 1469.25 1470.58 1473.55 eigval : 1475.15 1475.88 1476.96 1479.98 1480.70 1481.69 eigval : 1484.18 1484.63 1485.68 1486.76 1488.18 1488.93 eigval : 1489.05 1489.61 1491.42 1492.13 1492.41 1494.43 eigval : 1495.74 1497.61 1497.99 1498.87 1499.00 1500.08 eigval : 1500.57 1501.31 1501.87 1501.89 1505.35 1507.84 eigval : 1513.17 1513.49 2765.77 2790.88 2809.58 2820.85 eigval : 2822.66 2849.72 2860.40 2870.79 2872.97 2877.55 eigval : 2883.33 2897.56 2905.89 2912.60 2913.88 2917.08 eigval : 2920.81 2925.53 2931.08 2941.15 2946.13 2948.53 eigval : 2952.41 2957.11 2960.51 2967.08 2968.72 2969.60 eigval : 2972.07 2973.06 2973.41 2974.78 2974.93 2976.16 eigval : 2978.86 2979.55 2979.89 2980.45 2983.80 2985.15 eigval : 2986.00 2986.04 2986.68 2986.76 2986.84 2987.85 eigval : 2988.55 2989.94 2990.15 2992.28 2992.36 2993.50 eigval : 2995.25 2997.38 2998.29 2998.89 2999.08 3001.00 eigval : 3001.53 3003.97 3004.30 3005.11 3006.85 3007.00 eigval : 3010.06 3011.06 3012.44 3012.70 3014.56 3017.88 eigval : 3019.47 3021.13 3022.28 3025.07 3025.59 3026.48 eigval : 3028.41 3028.74 3029.05 3030.91 3036.04 3036.07 eigval : 3037.54 3039.07 3392.83 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7098322 -19.3155 ... ... ... ... 143 2.0000 -0.4325650 -11.7707 144 2.0000 -0.4319590 -11.7542 145 2.0000 -0.4298768 -11.6975 146 2.0000 -0.4275825 -11.6351 147 2.0000 -0.4211632 -11.4604 148 2.0000 -0.4198907 -11.4258 149 2.0000 -0.4157459 -11.3130 150 2.0000 -0.3927925 -10.6884 151 2.0000 -0.3875599 -10.5460 152 2.0000 -0.3842430 -10.4558 153 2.0000 -0.3656911 -9.9510 154 2.0000 -0.3654241 -9.9437 155 2.0000 -0.3593262 -9.7778 (HOMO) 156 -0.2875524 -7.8247 (LUMO) 157 -0.2801824 -7.6242 158 -0.2088398 -5.6828 159 -0.1957842 -5.3276 160 -0.1285795 -3.4988 161 -0.0586824 -1.5968 162 -0.0326847 -0.8894 163 -0.0249268 -0.6783 164 -0.0219121 -0.5963 165 -0.0147963 -0.4026 166 -0.0119162 -0.3243 ... ... ... 306 2.1072570 57.3414 ------------------------------------------------------------- HL-Gap 0.0717738 Eh 1.9531 eV Fermi-level -0.3234393 Eh -8.8012 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.251 26.538 7.651 2 6 C 3.935 -0.011 20.712 6.467 3 6 C 3.770 -0.007 20.743 6.490 4 7 N 3.354 -0.136 23.942 7.267 5 6 C 3.772 -0.011 20.799 6.499 6 6 C 3.976 0.003 20.456 6.426 7 7 N 2.676 -0.276 27.141 7.737 8 42 Mo 4.828 0.665 353.810 38.687 9 7 N 2.683 -0.268 26.942 7.709 10 6 C 3.912 0.002 20.491 6.434 11 6 C 3.771 -0.010 20.792 6.498 12 1 H 0.925 0.066 2.131 2.283 13 1 H 0.924 0.065 2.136 2.286 14 1 H 0.924 0.071 2.073 2.252 15 1 H 0.924 0.058 2.224 2.332 16 1 H 0.924 0.065 2.138 2.287 17 1 H 0.923 0.066 2.134 2.285 18 1 H 0.924 0.073 2.052 2.240 19 1 H 0.924 0.058 2.220 2.330 20 1 H 0.924 0.092 1.857 2.131 21 1 H 0.923 0.058 2.224 2.332 22 1 H 0.924 0.067 2.122 2.278 23 1 H 0.924 0.060 2.200 2.319 24 6 C 3.752 -0.106 22.578 6.776 25 6 C 3.798 -0.061 21.677 6.629 26 6 C 3.752 -0.002 20.677 6.485 27 7 N 2.728 -0.185 25.008 7.427 28 6 C 3.759 0.008 20.491 6.454 29 6 C 3.806 -0.064 21.726 6.635 30 6 C 3.811 -0.075 21.917 6.664 31 6 C 3.871 0.068 19.403 6.263 32 6 C 3.865 -0.039 21.232 6.552 33 6 C 3.826 -0.064 21.701 6.629 34 6 C 3.829 -0.060 21.639 6.619 35 6 C 3.826 -0.060 21.633 6.618 36 6 C 3.827 -0.062 21.669 6.624 37 6 C 3.760 0.003 20.567 6.465 38 6 C 3.752 -0.107 22.601 6.779 39 6 C 3.801 -0.062 21.683 6.630 40 6 C 3.758 0.006 20.535 6.461 41 7 N 2.728 -0.173 24.736 7.387 42 6 C 3.758 0.004 20.568 6.466 43 6 C 3.804 -0.070 21.832 6.652 44 6 C 3.808 -0.073 21.892 6.660 45 6 C 3.854 0.069 19.392 6.263 46 6 C 3.863 -0.031 21.089 6.531 47 6 C 3.826 -0.077 21.942 6.665 48 6 C 3.827 -0.058 21.595 6.612 49 6 C 3.825 -0.058 21.602 6.614 50 6 C 3.823 -0.059 21.611 6.615 51 6 C 3.762 -0.003 20.681 6.482 52 6 C 3.752 -0.106 22.582 6.777 53 6 C 3.798 -0.061 21.673 6.629 54 6 C 3.752 0.000 20.631 6.477 55 7 N 2.727 -0.186 25.030 7.430 56 6 C 3.757 0.006 20.526 6.459 57 6 C 3.803 -0.067 21.782 6.644 58 6 C 3.837 -0.071 21.835 6.648 59 6 C 3.883 0.068 19.401 6.262 60 6 C 3.875 -0.028 21.033 6.521 61 6 C 3.833 -0.062 21.672 6.623 62 6 C 3.824 -0.060 21.641 6.620 63 6 C 3.817 -0.062 21.670 6.625 64 6 C 3.826 -0.062 21.675 6.625 65 6 C 3.758 0.004 20.554 6.464 66 1 H 0.925 0.037 2.496 2.471 67 1 H 0.925 0.035 2.513 2.479 68 1 H 0.925 0.036 2.501 2.473 69 1 H 0.924 0.031 2.572 2.508 70 1 H 0.924 0.031 2.574 2.509 71 1 H 0.924 0.039 2.457 2.451 72 1 H 0.924 0.034 2.524 2.485 73 1 H 0.923 0.016 2.797 2.616 74 1 H 0.924 0.040 2.452 2.449 75 1 H 0.924 0.047 2.355 2.400 76 1 H 0.924 0.048 2.347 2.396 77 1 H 0.925 0.058 2.222 2.331 78 1 H 0.924 0.058 2.228 2.334 79 1 H 0.924 0.071 2.076 2.253 80 1 H 0.925 0.042 2.420 2.433 81 1 H 0.925 0.038 2.478 2.462 82 1 H 0.925 0.037 2.495 2.470 83 1 H 0.924 0.039 2.457 2.451 84 1 H 0.924 0.037 2.483 2.464 85 1 H 0.925 0.038 2.473 2.459 86 1 H 0.925 0.045 2.380 2.412 87 1 H 0.925 0.038 2.478 2.462 88 1 H 0.924 0.042 2.416 2.431 89 1 H 0.923 0.034 2.537 2.491 90 1 H 0.925 0.036 2.503 2.474 91 1 H 0.925 0.038 2.469 2.457 92 1 H 0.925 0.039 2.458 2.452 93 1 H 0.924 0.036 2.500 2.472 94 1 H 0.924 0.045 2.379 2.412 95 1 H 0.922 0.006 2.952 2.687 96 1 H 0.924 0.039 2.468 2.457 97 1 H 0.924 0.044 2.402 2.424 98 1 H 0.923 0.013 2.845 2.638 99 1 H 0.924 0.055 2.253 2.347 100 1 H 0.925 0.048 2.343 2.394 101 1 H 0.924 0.043 2.405 2.425 102 1 H 0.925 0.065 2.147 2.291 103 1 H 0.924 0.036 2.497 2.471 104 1 H 0.925 0.033 2.545 2.495 105 1 H 0.925 0.067 2.114 2.274 106 1 H 0.924 0.033 2.539 2.492 107 1 H 0.925 0.033 2.539 2.492 108 1 H 0.924 0.032 2.555 2.500 109 1 H 0.925 0.033 2.541 2.493 110 1 H 0.925 0.032 2.562 2.503 111 1 H 0.924 0.036 2.500 2.473 112 1 H 0.924 0.050 2.318 2.381 113 1 H 0.924 0.058 2.225 2.333 114 1 H 0.925 0.036 2.503 2.474 115 1 H 0.925 0.037 2.494 2.470 116 1 H 0.925 0.036 2.499 2.472 117 1 H 0.924 0.030 2.589 2.516 118 1 H 0.924 0.031 2.576 2.510 119 1 H 0.924 0.032 2.561 2.502 120 1 H 0.924 0.038 2.478 2.462 121 1 H 0.923 0.022 2.708 2.574 122 1 H 0.924 0.033 2.548 2.496 123 1 H 0.925 0.054 2.272 2.357 124 1 H 0.925 0.052 2.297 2.370 125 1 H 0.932 0.085 1.924 2.169 126 1 H 0.925 0.065 2.138 2.287 127 1 H 0.923 0.049 2.338 2.391 128 1 H 0.924 0.039 2.465 2.455 129 1 H 0.925 0.038 2.480 2.463 130 1 H 0.924 0.034 2.527 2.486 131 1 H 0.925 0.035 2.520 2.483 132 1 H 0.925 0.035 2.517 2.481 133 1 H 0.925 0.035 2.514 2.479 134 1 H 0.925 0.035 2.516 2.480 135 1 H 0.925 0.036 2.496 2.471 136 1 H 0.923 0.032 2.560 2.502 137 1 H 0.925 0.042 2.421 2.433 138 7 N 1.717 -0.483 33.722 8.589 139 1 H 0.860 0.179 1.221 1.731 Mol. C6AA /au·bohr⁶ : 158072.905004 Mol. C8AA /au·bohr⁸ : 3839306.766731 Mol. α(0) /au : 600.310004 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 3.385 -- 8 Mo 1.168 2 C 0.993 31 C 0.965 2 6 C 3.974 -- 1 N 0.993 3 C 0.984 20 H 0.936 21 H 0.913 3 6 C 3.974 -- 2 C 0.984 4 N 0.979 23 H 0.964 22 H 0.957 4 7 N 3.380 -- 11 C 0.980 3 C 0.979 5 C 0.979 8 Mo 0.279 5 6 C 3.973 -- 6 C 0.985 4 N 0.979 19 H 0.965 18 H 0.955 6 6 C 3.982 -- 7 N 0.992 5 C 0.985 16 H 0.948 17 H 0.921 7 7 N 3.350 -- 8 Mo 1.102 6 C 0.992 45 C 0.970 8 42 Mo 7.205 -- 138 N 2.117 1 N 1.168 9 N 1.118 7 N 1.102 4 N 0.279 9 7 N 3.357 -- 8 Mo 1.118 10 C 0.995 59 C 0.971 10 6 C 3.982 -- 9 N 0.995 11 C 0.983 12 H 0.950 13 H 0.924 11 6 C 3.973 -- 10 C 0.983 4 N 0.980 15 H 0.965 14 H 0.954 12 1 H 0.995 -- 10 C 0.950 13 1 H 0.994 -- 10 C 0.924 14 1 H 0.994 -- 11 C 0.954 15 1 H 0.995 -- 11 C 0.965 16 1 H 0.995 -- 6 C 0.948 17 1 H 0.994 -- 6 C 0.921 18 1 H 0.994 -- 5 C 0.955 19 1 H 0.995 -- 5 C 0.965 20 1 H 0.991 -- 2 C 0.936 21 1 H 0.995 -- 2 C 0.913 22 1 H 0.994 -- 3 C 0.957 23 1 H 0.995 -- 3 C 0.964 24 6 C 3.996 -- 25 C 1.018 67 H 0.988 68 H 0.988 66 H 0.987 25 6 C 3.998 -- 24 C 1.018 26 C 0.993 69 H 0.977 70 H 0.977 26 6 C 3.982 -- 27 N 1.001 25 C 0.993 71 H 0.971 72 H 0.971 27 7 N 3.159 -- 28 C 1.002 37 C 1.001 26 C 1.001 28 6 C 3.986 -- 29 C 1.004 27 N 1.002 74 H 0.972 73 H 0.963 29 6 C 3.996 -- 30 C 1.007 28 C 1.004 75 H 0.974 76 H 0.965 30 6 C 3.992 -- 29 C 1.007 77 H 0.967 31 C 0.961 78 H 0.934 31 6 C 3.972 -- 37 C 0.973 1 N 0.965 30 C 0.961 32 C 0.953 32 6 C 3.986 -- 33 C 0.992 36 C 0.986 31 C 0.953 79 H 0.908 33 6 C 3.995 -- 34 C 1.005 32 C 0.992 81 H 0.980 80 H 0.966 34 6 C 3.996 -- 35 C 1.008 33 C 1.005 83 H 0.979 82 H 0.979 35 6 C 3.996 -- 34 C 1.008 36 C 1.007 85 H 0.979 84 H 0.978 36 6 C 3.995 -- 35 C 1.007 32 C 0.986 86 H 0.967 87 H 0.965 37 6 C 3.985 -- 27 N 1.001 31 C 0.973 88 H 0.962 89 H 0.951 38 6 C 3.996 -- 39 C 1.019 90 H 0.988 91 H 0.987 92 H 0.987 39 6 C 3.996 -- 38 C 1.019 40 C 1.002 93 H 0.977 94 H 0.977 40 6 C 3.983 -- 39 C 1.002 41 N 1.001 96 H 0.970 95 H 0.963 41 7 N 3.152 -- 51 C 1.012 40 C 1.001 42 C 0.998 42 6 C 3.986 -- 43 C 1.004 41 N 0.998 97 H 0.973 98 H 0.965 43 6 C 3.994 -- 44 C 1.008 42 C 1.004 100 H 0.976 99 H 0.941 44 6 C 3.990 -- 43 C 1.008 102 H 0.969 101 H 0.967 45 C 0.960 45 6 C 3.970 -- 7 N 0.970 51 C 0.963 44 C 0.960 46 C 0.959 46 6 C 3.990 -- 50 C 0.991 47 C 0.989 103 H 0.959 45 C 0.959 47 6 C 3.989 -- 48 C 1.006 46 C 0.989 104 H 0.979 105 H 0.963 48 6 C 3.996 -- 49 C 1.008 47 C 1.006 106 H 0.980 107 H 0.979 49 6 C 3.997 -- 48 C 1.008 50 C 1.005 109 H 0.980 108 H 0.977 50 6 C 3.996 -- 49 C 1.005 46 C 0.991 111 H 0.979 110 H 0.953 51 6 C 3.984 -- 41 N 1.012 45 C 0.963 113 H 0.956 112 H 0.885 52 6 C 3.996 -- 53 C 1.018 114 H 0.988 116 H 0.988 115 H 0.987 53 6 C 3.997 -- 52 C 1.018 54 C 0.992 118 H 0.978 117 H 0.974 54 6 C 3.984 -- 55 N 1.004 53 C 0.992 120 H 0.972 119 H 0.967 55 7 N 3.138 -- 65 C 1.005 54 C 1.004 56 C 0.997 56 6 C 3.987 -- 57 C 1.004 55 N 0.997 122 H 0.972 121 H 0.965 57 6 C 3.994 -- 58 C 1.008 56 C 1.004 124 H 0.974 123 H 0.971 58 6 C 3.990 -- 57 C 1.008 59 C 0.963 126 H 0.955 125 H 0.891 59 6 C 3.973 -- 9 N 0.971 58 C 0.963 65 C 0.963 60 C 0.950 60 6 C 3.985 -- 64 C 0.994 61 C 0.994 59 C 0.950 127 H 0.944 61 6 C 3.996 -- 62 C 1.006 60 C 0.994 129 H 0.976 128 H 0.972 62 6 C 3.996 -- 61 C 1.006 63 C 1.003 130 H 0.982 131 H 0.981 63 6 C 3.995 -- 62 C 1.003 64 C 1.000 133 H 0.984 132 H 0.984 64 6 C 3.996 -- 63 C 1.000 60 C 0.994 134 H 0.977 135 H 0.974 65 6 C 3.986 -- 55 N 1.005 59 C 0.963 137 H 0.957 136 H 0.957 66 1 H 0.999 -- 24 C 0.987 67 1 H 0.999 -- 24 C 0.988 68 1 H 0.999 -- 24 C 0.988 69 1 H 0.999 -- 25 C 0.977 70 1 H 0.999 -- 25 C 0.977 71 1 H 0.998 -- 26 C 0.971 72 1 H 0.999 -- 26 C 0.971 73 1 H 0.999 -- 28 C 0.963 74 1 H 0.998 -- 28 C 0.972 75 1 H 0.997 -- 29 C 0.974 76 1 H 0.997 -- 29 C 0.965 77 1 H 0.996 -- 30 C 0.967 78 1 H 0.995 -- 30 C 0.934 79 1 H 0.993 -- 32 C 0.908 80 1 H 0.996 -- 33 C 0.966 81 1 H 0.998 -- 33 C 0.980 82 1 H 0.998 -- 34 C 0.979 83 1 H 0.998 -- 34 C 0.979 84 1 H 0.998 -- 35 C 0.978 85 1 H 0.998 -- 35 C 0.979 86 1 H 0.997 -- 36 C 0.967 87 1 H 0.998 -- 36 C 0.965 88 1 H 0.998 -- 37 C 0.962 89 1 H 0.998 -- 37 C 0.951 90 1 H 0.999 -- 38 C 0.988 91 1 H 0.998 -- 38 C 0.987 92 1 H 0.998 -- 38 C 0.987 93 1 H 0.999 -- 39 C 0.977 94 1 H 0.998 -- 39 C 0.977 95 1 H 0.999 -- 40 C 0.963 96 1 H 0.998 -- 40 C 0.970 97 1 H 0.997 -- 42 C 0.973 98 1 H 1.000 -- 42 C 0.965 99 1 H 0.996 -- 43 C 0.941 100 1 H 0.997 -- 43 C 0.976 101 1 H 0.998 -- 44 C 0.967 102 1 H 0.996 -- 44 C 0.969 103 1 H 0.998 -- 46 C 0.959 104 1 H 0.999 -- 47 C 0.979 105 1 H 0.995 -- 47 C 0.963 106 1 H 0.999 -- 48 C 0.980 107 1 H 0.998 -- 48 C 0.979 108 1 H 0.999 -- 49 C 0.977 109 1 H 0.999 -- 49 C 0.980 110 1 H 0.999 -- 50 C 0.953 111 1 H 0.999 -- 50 C 0.979 112 1 H 0.996 -- 51 C 0.885 113 1 H 0.996 -- 51 C 0.956 114 1 H 0.999 -- 52 C 0.988 115 1 H 0.999 -- 52 C 0.987 116 1 H 0.999 -- 52 C 0.988 117 1 H 0.999 -- 53 C 0.974 118 1 H 0.999 -- 53 C 0.978 119 1 H 0.998 -- 54 C 0.967 120 1 H 0.998 -- 54 C 0.972 121 1 H 0.999 -- 56 C 0.965 122 1 H 0.999 -- 56 C 0.972 123 1 H 0.996 -- 57 C 0.971 124 1 H 0.996 -- 57 C 0.974 125 1 H 0.992 -- 58 C 0.891 126 1 H 0.995 -- 58 C 0.955 127 1 H 0.997 -- 60 C 0.944 128 1 H 0.998 -- 61 C 0.972 129 1 H 0.999 -- 61 C 0.976 130 1 H 0.999 -- 62 C 0.982 131 1 H 0.998 -- 62 C 0.981 132 1 H 0.999 -- 63 C 0.984 133 1 H 0.999 -- 63 C 0.984 134 1 H 0.998 -- 64 C 0.977 135 1 H 0.999 -- 64 C 0.974 136 1 H 0.998 -- 65 C 0.957 137 1 H 0.998 -- 65 C 0.957 138 7 N 3.356 -- 8 Mo 2.117 139 H 0.914 139 1 H 0.967 -- 138 N 0.914 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -7.013 -8.886 7.506 full: -6.371 -9.203 7.495 34.238 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -15.076 92.674 20.927 -78.379 -107.755 -5.852 q+dip: -37.449 87.655 38.162 -70.587 -117.125 -0.713 full: -37.004 86.620 37.739 -71.363 -116.664 -0.735 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 834.1714935 center of mass at/Å : -4.0107044 -3.9962799 4.1906217 moments of inertia/u·Å² : 0.9197002E+04 0.1132094E+05 0.1505347E+05 rotational constants/cm⁻¹ : 0.1832949E-02 0.1489066E-02 0.1119850E-02 * 132 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4564959 2 6 C 3 6 C 1.5257754 3 6 C 4 7 N 1.4624928 4 7 N 5 6 C 1.4632336 5 6 C 6 6 C 1.5284114 6 6 C 7 7 N 1.4629842 1 7 N 8 42 Mo 1.9348347 7 7 N 8 42 Mo 1.9507044 (max) 8 42 Mo 9 7 N 1.9307224 9 7 N 10 6 C 1.4539342 4 7 N 11 6 C 1.4625831 10 6 C 11 6 C 1.5260643 10 6 C 12 1 H 1.0894749 10 6 C 13 1 H 1.0974149 11 6 C 14 1 H 1.0927265 11 6 C 15 1 H 1.0967718 6 6 C 16 1 H 1.0912185 6 6 C 17 1 H 1.1037455 5 6 C 18 1 H 1.0918309 5 6 C 19 1 H 1.0966604 2 6 C 20 1 H 1.0911993 2 6 C 21 1 H 1.1008961 3 6 C 22 1 H 1.0939315 3 6 C 23 1 H 1.0969993 24 6 C 25 6 C 1.5238883 25 6 C 26 6 C 1.5357304 26 6 C 27 7 N 1.4530585 27 7 N 28 6 C 1.4493709 28 6 C 29 6 C 1.5249099 29 6 C 30 6 C 1.5247807 1 7 N 31 6 C 1.4794679 33 6 C 34 6 C 1.5285722 34 6 C 35 6 C 1.5236859 35 6 C 36 6 C 1.5286387 27 7 N 37 6 C 1.4536834 38 6 C 39 6 C 1.5246183 39 6 C 40 6 C 1.5293104 40 6 C 41 7 N 1.4513235 41 7 N 42 6 C 1.4557282 42 6 C 43 6 C 1.5284868 43 6 C 44 6 C 1.5231253 7 7 N 45 6 C 1.4780106 47 6 C 48 6 C 1.5276527 48 6 C 49 6 C 1.5233475 49 6 C 50 6 C 1.5310539 41 7 N 51 6 C 1.4475216 52 6 C 53 6 C 1.5240027 53 6 C 54 6 C 1.5367631 54 6 C 55 7 N 1.4534911 55 7 N 56 6 C 1.4594537 56 6 C 57 6 C 1.5283412 57 6 C 58 6 C 1.5246539 9 7 N 59 6 C 1.4704580 60 6 C 61 6 C 1.5335862 61 6 C 62 6 C 1.5271797 62 6 C 63 6 C 1.5362152 60 6 C 64 6 C 1.5377733 63 6 C 64 6 C 1.5407701 55 7 N 65 6 C 1.4517495 24 6 C 66 1 H 1.0877274 24 6 C 67 1 H 1.0880255 24 6 C 68 1 H 1.0881718 25 6 C 69 1 H 1.0916330 25 6 C 70 1 H 1.0917869 26 6 C 71 1 H 1.0942941 26 6 C 72 1 H 1.0953332 28 6 C 73 1 H 1.1032292 28 6 C 74 1 H 1.0923952 29 6 C 75 1 H 1.0905639 29 6 C 76 1 H 1.0902546 30 6 C 77 1 H 1.0890194 30 6 C 78 1 H 1.0924609 32 6 C 79 1 H 1.0973740 33 6 C 80 1 H 1.0896110 33 6 C 81 1 H 1.0886090 34 6 C 82 1 H 1.0889802 34 6 C 83 1 H 1.0906556 35 6 C 84 1 H 1.0905300 35 6 C 85 1 H 1.0890476 36 6 C 86 1 H 1.0899726 36 6 C 87 1 H 1.0881854 37 6 C 88 1 H 1.0919062 37 6 C 89 1 H 1.0989154 38 6 C 90 1 H 1.0881733 38 6 C 91 1 H 1.0878436 38 6 C 92 1 H 1.0872796 (min) 39 6 C 93 1 H 1.0904875 39 6 C 94 1 H 1.0911572 40 6 C 95 1 H 1.1057237 40 6 C 96 1 H 1.0931667 42 6 C 97 1 H 1.0939544 42 6 C 98 1 H 1.1039401 43 6 C 99 1 H 1.0923538 43 6 C 100 1 H 1.0901242 44 6 C 101 1 H 1.0916015 44 6 C 102 1 H 1.0880079 46 6 C 103 1 H 1.0923882 47 6 C 104 1 H 1.0891348 47 6 C 105 1 H 1.0874248 48 6 C 106 1 H 1.0917955 48 6 C 107 1 H 1.0888970 49 6 C 108 1 H 1.0910273 49 6 C 109 1 H 1.0894401 50 6 C 110 1 H 1.0899351 50 6 C 111 1 H 1.0907493 51 6 C 112 1 H 1.1087551 51 6 C 113 1 H 1.0902766 52 6 C 114 1 H 1.0880729 52 6 C 115 1 H 1.0877225 52 6 C 116 1 H 1.0882247 53 6 C 117 1 H 1.0915723 53 6 C 118 1 H 1.0920594 54 6 C 119 1 H 1.0954760 54 6 C 120 1 H 1.0940998 56 6 C 121 1 H 1.0995624 56 6 C 122 1 H 1.0962501 57 6 C 123 1 H 1.0887687 57 6 C 124 1 H 1.0900888 58 6 C 125 1 H 1.0988135 58 6 C 126 1 H 1.0891920 60 6 C 127 1 H 1.1004745 61 6 C 128 1 H 1.0903340 61 6 C 129 1 H 1.0873457 62 6 C 130 1 H 1.0909665 62 6 C 131 1 H 1.0889546 63 6 C 132 1 H 1.0896488 63 6 C 133 1 H 1.0891523 64 6 C 134 1 H 1.0893926 64 6 C 135 1 H 1.0874049 65 6 C 136 1 H 1.0981771 65 6 C 137 1 H 1.0882127 8 42 Mo 138 7 N 1.7311218 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 84 1.0923233 1.1087551 1.0872796 6 C 6 C 26 1.5287438 1.5407701 1.5231253 6 C 7 N 18 1.4591689 1.4794679 1.4475216 7 N 42 Mo 4 1.8868458 1.9507044 1.7311218 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 14.13 18.50 19.22 25.65 28.49 34.61 eigval : 36.02 40.46 47.29 51.15 52.21 55.69 eigval : 58.96 64.67 69.12 73.86 76.44 81.32 eigval : 82.27 85.11 90.04 95.05 96.85 103.91 eigval : 108.65 114.20 119.15 125.06 141.93 147.92 eigval : 156.04 162.92 165.33 172.67 175.99 182.80 eigval : 188.84 196.10 203.23 205.69 213.17 224.55 eigval : 224.93 229.34 231.54 238.71 241.62 246.10 eigval : 251.10 256.29 261.15 269.89 279.14 291.14 eigval : 292.16 298.86 303.61 308.87 316.47 322.03 eigval : 332.57 340.49 344.50 349.17 354.89 365.75 eigval : 370.04 375.69 381.35 383.73 396.94 400.85 eigval : 406.23 409.91 422.66 439.90 448.67 457.38 eigval : 470.22 471.09 480.00 487.10 504.94 511.90 eigval : 526.76 534.80 548.41 551.80 566.18 571.01 eigval : 577.74 579.72 599.65 600.85 608.65 614.88 eigval : 617.59 622.26 636.04 651.54 655.40 659.47 eigval : 677.69 752.36 768.48 776.88 778.24 782.67 eigval : 790.27 799.92 814.54 840.59 844.26 845.84 eigval : 849.43 852.36 864.16 868.99 871.01 875.26 eigval : 877.11 881.25 882.67 900.76 901.19 902.39 eigval : 907.95 909.80 913.71 917.39 923.08 928.14 eigval : 930.54 936.84 939.53 946.68 952.91 954.35 eigval : 957.98 959.60 966.46 969.00 970.90 972.33 eigval : 976.24 980.77 981.73 984.31 987.13 991.25 eigval : 993.47 995.30 1002.06 1005.89 1008.87 1012.55 eigval : 1015.70 1023.90 1035.93 1038.14 1046.26 1051.63 eigval : 1053.44 1059.08 1060.65 1061.62 1062.79 1064.48 eigval : 1074.72 1079.86 1083.74 1086.86 1087.19 1089.53 eigval : 1090.16 1097.31 1098.23 1099.30 1102.56 1104.18 eigval : 1105.24 1105.74 1107.45 1108.80 1110.62 1118.87 eigval : 1121.26 1123.72 1125.23 1127.79 1130.77 1135.95 eigval : 1136.45 1139.29 1143.20 1145.58 1148.86 1152.65 eigval : 1164.07 1164.37 1166.00 1166.95 1169.36 1172.45 eigval : 1175.41 1176.68 1181.91 1184.59 1186.92 1196.80 eigval : 1199.34 1200.33 1201.80 1205.69 1207.75 1210.65 eigval : 1212.46 1216.64 1220.47 1224.61 1225.59 1226.29 eigval : 1227.48 1228.00 1235.63 1238.33 1240.10 1249.90 eigval : 1250.88 1252.54 1255.16 1259.84 1263.31 1266.11 eigval : 1266.43 1270.26 1274.47 1283.65 1286.22 1288.00 eigval : 1291.62 1293.81 1295.19 1296.44 1297.17 1298.57 eigval : 1300.05 1300.94 1301.74 1302.25 1303.72 1304.35 eigval : 1305.15 1311.34 1312.25 1313.75 1315.22 1317.15 eigval : 1321.50 1322.86 1324.08 1325.16 1326.17 1328.92 eigval : 1330.82 1333.04 1333.47 1334.58 1335.62 1337.25 eigval : 1339.34 1341.84 1346.68 1347.83 1351.24 1356.43 eigval : 1358.64 1360.83 1361.08 1368.24 1380.65 1411.91 eigval : 1416.12 1416.76 1450.67 1457.87 1459.11 1460.25 eigval : 1461.57 1462.72 1465.83 1469.25 1470.58 1473.55 eigval : 1475.15 1475.88 1476.96 1479.98 1480.70 1481.69 eigval : 1484.18 1484.63 1485.68 1486.76 1488.18 1488.93 eigval : 1489.05 1489.61 1491.42 1492.13 1492.41 1494.43 eigval : 1495.74 1497.61 1497.99 1498.87 1499.00 1500.08 eigval : 1500.57 1501.31 1501.87 1501.89 1505.35 1507.84 eigval : 1513.17 1513.49 2765.77 2790.88 2809.58 2820.85 eigval : 2822.66 2849.72 2860.40 2870.79 2872.97 2877.55 eigval : 2883.33 2897.56 2905.89 2912.60 2913.88 2917.08 eigval : 2920.81 2925.53 2931.08 2941.15 2946.13 2948.53 eigval : 2952.41 2957.11 2960.51 2967.08 2968.72 2969.60 eigval : 2972.07 2973.06 2973.41 2974.78 2974.93 2976.16 eigval : 2978.86 2979.55 2979.89 2980.45 2983.80 2985.15 eigval : 2986.00 2986.04 2986.68 2986.76 2986.84 2987.85 eigval : 2988.55 2989.94 2990.15 2992.28 2992.36 2993.50 eigval : 2995.25 2997.38 2998.29 2998.89 2999.08 3001.00 eigval : 3001.53 3003.97 3004.30 3005.11 3006.85 3007.00 eigval : 3010.06 3011.06 3012.44 3012.70 3014.56 3017.88 eigval : 3019.47 3021.13 3022.28 3025.07 3025.59 3026.48 eigval : 3028.41 3028.74 3029.05 3030.91 3036.04 3036.07 eigval : 3037.54 3039.07 3392.83 reduced masses (amu) 1: 17.71 2: 13.85 3: 16.94 4: 13.65 5: 15.89 6: 15.80 7: 10.47 8: 11.06 9: 10.79 10: 11.25 11: 12.42 12: 9.86 13: 11.68 14: 9.64 15: 10.41 16: 12.41 17: 8.62 18: 8.79 19: 9.38 20: 7.65 21: 9.36 22: 9.92 23: 9.52 24: 9.75 25: 11.35 26: 11.85 27: 12.30 28: 9.52 29: 13.26 30: 10.16 31: 12.59 32: 15.09 33: 14.52 34: 15.12 35: 9.15 36: 14.69 37: 13.99 38: 23.46 39: 14.29 40: 17.12 41: 15.68 42: 13.90 43: 13.90 44: 14.03 45: 8.40 46: 17.09 47: 7.24 48: 8.18 49: 7.37 50: 6.51 51: 8.88 52: 10.54 53: 13.24 54: 14.73 55: 12.75 56: 16.92 57: 12.19 58: 11.15 59: 17.06 60: 11.82 61: 16.51 62: 9.09 63: 10.30 64: 14.83 65: 9.39 66: 11.57 67: 12.03 68: 9.12 69: 10.78 70: 9.82 71: 10.49 72: 10.36 73: 10.34 74: 9.12 75: 8.54 76: 10.73 77: 9.68 78: 8.83 79: 9.43 80: 9.20 81: 10.66 82: 9.51 83: 9.02 84: 8.35 85: 10.54 86: 8.31 87: 7.87 88: 9.69 89: 9.38 90: 8.95 91: 8.57 92: 8.50 93: 8.88 94: 11.16 95: 10.51 96: 9.14 97: 9.88 98: 10.07 99: 8.56 100: 10.19 101: 10.13 102: 9.12 103: 8.75 104: 10.44 105: 4.26 106: 8.93 107: 8.89 108: 9.08 109: 3.73 110: 7.97 111: 7.69 112: 2.28 113: 2.65 114: 8.05 115: 2.12 116: 7.51 117: 3.11 118: 6.64 119: 6.05 120: 6.70 121: 7.09 122: 7.03 123: 6.91 124: 6.15 125: 6.62 126: 6.62 127: 5.95 128: 6.38 129: 5.98 130: 3.40 131: 3.22 132: 3.29 133: 6.35 134: 6.76 135: 7.41 136: 6.75 137: 7.29 138: 7.12 139: 7.17 140: 7.30 141: 7.42 142: 7.70 143: 7.42 144: 6.89 145: 7.08 146: 5.63 147: 8.56 148: 7.97 149: 18.09 150: 12.61 151: 8.12 152: 7.68 153: 8.01 154: 7.90 155: 7.23 156: 6.51 157: 6.41 158: 6.95 159: 6.24 160: 6.40 161: 6.74 162: 6.53 163: 6.66 164: 7.78 165: 6.15 166: 7.07 167: 8.05 168: 7.97 169: 7.51 170: 5.56 171: 8.29 172: 6.60 173: 7.51 174: 8.62 175: 8.81 176: 7.33 177: 7.70 178: 8.75 179: 8.74 180: 6.09 181: 8.75 182: 8.02 183: 7.11 184: 5.96 185: 6.89 186: 6.92 187: 7.65 188: 7.54 189: 5.73 190: 7.82 191: 6.70 192: 7.85 193: 8.21 194: 6.87 195: 7.38 196: 9.09 197: 6.64 198: 8.85 199: 6.56 200: 8.01 201: 8.34 202: 7.00 203: 8.11 204: 7.77 205: 5.79 206: 5.66 207: 6.07 208: 5.85 209: 6.09 210: 4.98 211: 3.69 212: 4.55 213: 7.71 214: 8.79 215: 6.14 216: 5.49 217: 6.44 218: 5.74 219: 5.97 220: 5.78 221: 5.10 222: 6.31 223: 6.58 224: 3.95 225: 4.78 226: 5.30 227: 4.71 228: 5.21 229: 5.18 230: 4.75 231: 2.79 232: 3.99 233: 4.42 234: 6.51 235: 4.58 236: 4.98 237: 6.26 238: 3.08 239: 4.36 240: 3.42 241: 3.20 242: 3.88 243: 3.83 244: 3.26 245: 3.82 246: 3.85 247: 3.58 248: 4.10 249: 3.77 250: 4.18 251: 3.76 252: 4.22 253: 4.16 254: 4.16 255: 4.27 256: 4.45 257: 4.13 258: 4.50 259: 4.26 260: 4.51 261: 4.24 262: 4.19 263: 4.17 264: 4.21 265: 4.15 266: 3.91 267: 3.89 268: 4.20 269: 4.24 270: 4.64 271: 4.10 272: 3.89 273: 4.20 274: 4.52 275: 4.35 276: 4.61 277: 4.25 278: 3.88 279: 4.56 280: 4.28 281: 4.47 282: 4.26 283: 4.02 284: 4.61 285: 4.27 286: 3.98 287: 4.28 288: 3.15 289: 3.10 290: 3.11 291: 1.92 292: 1.90 293: 1.91 294: 1.92 295: 1.90 296: 1.90 297: 1.86 298: 1.87 299: 1.85 300: 1.85 301: 1.88 302: 1.89 303: 1.88 304: 1.88 305: 1.89 306: 1.98 307: 1.90 308: 1.89 309: 1.94 310: 1.92 311: 1.89 312: 1.91 313: 1.93 314: 1.89 315: 1.89 316: 1.84 317: 1.90 318: 1.91 319: 1.88 320: 1.78 321: 1.65 322: 1.85 323: 1.65 324: 1.89 325: 1.62 326: 1.69 327: 1.53 328: 1.56 329: 1.99 330: 2.00 331: 1.97 332: 1.82 333: 1.68 334: 1.71 335: 1.75 336: 1.72 337: 1.76 338: 1.73 339: 1.85 340: 1.75 341: 1.74 342: 1.74 343: 1.73 344: 1.75 345: 1.75 346: 1.73 347: 1.76 348: 1.75 349: 1.60 350: 1.76 351: 1.84 352: 1.77 353: 1.66 354: 1.57 355: 1.62 356: 1.68 357: 1.70 358: 1.76 359: 1.86 360: 1.71 361: 1.72 362: 1.98 363: 1.91 364: 1.87 365: 1.77 366: 1.94 367: 1.87 368: 1.83 369: 1.75 370: 1.68 371: 1.89 372: 1.91 373: 1.86 374: 1.96 375: 1.51 376: 1.64 377: 1.55 378: 1.66 379: 1.75 380: 1.87 381: 1.85 382: 1.73 383: 1.74 384: 1.65 385: 1.65 386: 1.53 387: 1.85 388: 1.70 389: 1.72 390: 1.69 391: 1.60 392: 1.78 393: 1.65 394: 1.71 395: 1.67 396: 1.71 397: 1.66 398: 1.66 399: 1.64 400: 1.63 401: 1.59 402: 1.68 403: 1.59 404: 1.63 405: 1.66 406: 1.93 407: 1.92 408: 1.94 409: 1.91 410: 1.94 411: 1.70 412: 1.82 413: 1.29 414: 1.31 415: 1.73 416: 1.41 417: 1.96 IR intensities (km·mol⁻¹) 1: 1.54 2: 0.97 3: 0.64 4: 0.64 5: 0.90 6: 0.96 7: 0.12 8: 0.08 9: 0.12 10: 0.04 11: 0.10 12: 0.12 13: 0.12 14: 0.27 15: 0.73 16: 0.02 17: 0.50 18: 0.08 19: 0.52 20: 0.02 21: 0.36 22: 0.19 23: 0.01 24: 0.17 25: 0.11 26: 0.06 27: 0.26 28: 0.59 29: 1.75 30: 0.48 31: 2.33 32: 2.98 33: 0.42 34: 1.84 35: 1.91 36: 2.18 37: 1.17 38: 3.55 39: 1.98 40: 3.71 41: 1.47 42: 1.06 43: 1.44 44: 2.33 45: 2.19 46: 10.19 47: 0.79 48: 7.83 49: 2.31 50: 0.24 51: 1.75 52: 2.48 53: 5.51 54: 1.80 55: 4.49 56: 12.70 57: 2.34 58: 2.95 59: 6.31 60: 4.07 61: 10.13 62: 1.44 63: 0.89 64: 11.18 65: 1.02 66: 6.27 67: 8.66 68: 1.13 69: 10.91 70: 0.25 71: 2.93 72: 3.82 73: 9.67 74: 15.63 75: 11.13 76: 6.63 77: 5.58 78: 1.50 79: 5.15 80: 3.91 81: 12.73 82: 7.58 83: 3.73 84: 2.76 85: 5.49 86: 2.08 87: 3.69 88: 4.03 89: 0.49 90: 2.49 91: 8.54 92: 15.05 93: 0.59 94: 22.64 95: 7.15 96: 11.34 97: 25.47 98: 5.06 99: 1.20 100: 0.62 101: 9.85 102: 5.33 103: 1.71 104: 18.50 105:116.32 106: 2.11 107: 15.82 108: 3.81 109:100.33 110: 1.95 111: 12.29 112: 3.00 113: 8.60 114: 39.37 115: 11.94 116: 14.73 117: 10.40 118: 1.54 119: 7.22 120: 13.19 121: 34.64 122: 22.59 123: 9.11 124: 1.33 125: 9.76 126: 6.16 127: 0.38 128: 1.35 129: 26.78 130: 0.65 131: 1.30 132: 0.90 133: 2.24 134: 8.02 135: 3.60 136: 6.64 137: 11.86 138: 3.43 139: 3.55 140: 24.89 141: 14.10 142: 18.55 143: 2.08 144: 14.35 145: 6.69 146: 4.85 147: 15.24 148: 4.66 149: 70.51 150: 37.24 151: 3.88 152: 1.21 153: 1.14 154: 3.35 155: 5.52 156: 24.29 157: 2.17 158: 1.42 159: 1.65 160: 11.98 161: 47.06 162: 15.20 163: 24.25 164: 2.03 165: 1.86 166: 22.60 167: 9.04 168: 5.09 169: 4.88 170: 3.47 171: 5.61 172: 15.18 173: 3.98 174: 27.01 175: 1.95 176: 8.39 177: 17.29 178: 0.77 179: 8.76 180: 5.62 181: 1.10 182: 14.78 183: 15.32 184: 4.09 185: 6.97 186: 44.76 187: 35.18 188: 7.43 189: 10.71 190: 14.84 191: 7.89 192: 11.69 193: 10.86 194: 3.13 195: 1.49 196: 8.35 197: 1.57 198: 2.82 199: 21.46 200: 23.25 201: 11.23 202: 4.98 203: 2.38 204: 4.41 205: 3.53 206: 21.91 207: 4.76 208: 13.66 209: 0.75 210: 10.86 211: 2.14 212: 6.75 213: 62.41 214: 34.95 215: 4.31 216: 5.82 217: 2.35 218: 0.69 219: 11.52 220: 2.44 221: 5.81 222: 2.45 223: 8.02 224: 3.00 225: 32.40 226: 10.96 227: 8.73 228: 8.36 229: 2.96 230: 1.23 231: 2.96 232: 3.29 233: 4.36 234: 19.88 235: 5.48 236: 9.49 237: 19.13 238: 4.51 239: 15.21 240: 4.82 241: 2.97 242: 3.95 243: 1.78 244: 2.88 245: 4.66 246: 8.24 247: 7.43 248: 20.52 249: 12.06 250: 3.42 251: 8.54 252: 0.72 253: 12.39 254: 16.69 255: 3.58 256: 20.12 257: 14.49 258: 12.22 259: 19.54 260: 1.61 261: 2.32 262: 13.34 263: 4.95 264: 2.39 265: 2.53 266: 0.91 267: 1.66 268: 2.13 269: 0.23 270: 10.44 271: 0.43 272: 2.00 273: 6.48 274: 2.87 275: 21.40 276: 4.97 277: 10.30 278: 5.14 279: 5.57 280: 1.66 281: 6.66 282: 7.52 283: 9.64 284: 11.11 285: 16.73 286: 22.77 287: 8.28 288: 0.86 289: 0.78 290: 0.43 291: 4.45 292: 6.34 293: 0.83 294: 1.79 295: 1.53 296: 3.18 297: 3.88 298: 1.38 299: 3.28 300: 0.52 301: 0.28 302: 1.25 303: 6.31 304: 7.08 305: 1.91 306: 2.20 307: 3.30 308: 2.04 309: 3.68 310: 0.85 311: 2.30 312: 2.86 313: 0.48 314: 3.11 315: 3.12 316: 0.77 317: 2.84 318: 2.99 319: 2.79 320: 1.50 321: 1.93 322: 1.29 323: 1.19 324: 3.56 325: 2.00 326: 1.82 327: 3.81 328: 1.77 329: 2.87 330: 1.37 331: 2.03 332: 1.35 333:169.16 334:122.94 335:145.50 336:104.61 337: 11.49 338: 10.00 339: 70.25 340: 57.12 341: 64.79 342: 56.96 343:226.23 344: 38.29 345: 5.41 346: 29.90 347: 56.84 348:102.07 349: 51.63 350: 73.49 351: 49.23 352: 31.84 353: 34.74 354: 52.93 355: 51.87 356: 47.12 357: 21.40 358: 31.15 359: 24.58 360: 59.35 361: 18.93 362: 75.92 363: 0.82 364: 4.26 365: 22.42 366:120.66 367: 57.64 368: 2.39 369: 6.17 370: 37.28 371: 5.72 372:228.20 373: 23.29 374: 21.44 375: 29.25 376: 36.94 377: 38.75 378: 48.15 379: 87.39 380: 9.55 381: 41.39 382: 13.24 383: 6.55 384: 11.42 385: 46.24 386: 54.94 387: 62.26 388: 82.92 389: 95.86 390:105.83 391: 57.20 392: 75.59 393: 56.97 394: 40.74 395: 87.51 396: 6.71 397: 71.29 398:140.18 399:111.28 400: 95.00 401: 78.73 402: 42.54 403: 47.26 404:138.14 405: 21.74 406: 69.77 407: 66.01 408: 75.17 409: 62.53 410: 66.24 411: 42.33 412: 63.45 413: 52.20 414: 47.74 415: 6.10 416: 37.46 417: 14.33 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 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363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 379: 0.00 380: 0.00 381: 0.00 382: 0.00 383: 0.00 384: 0.00 385: 0.00 386: 0.00 387: 0.00 388: 0.00 389: 0.00 390: 0.00 391: 0.00 392: 0.00 393: 0.00 394: 0.00 395: 0.00 396: 0.00 397: 0.00 398: 0.00 399: 0.00 400: 0.00 401: 0.00 402: 0.00 403: 0.00 404: 0.00 405: 0.00 406: 0.00 407: 0.00 408: 0.00 409: 0.00 410: 0.00 411: 0.00 412: 0.00 413: 0.00 414: 0.00 415: 0.00 416: 0.00 417: 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 411 : : # 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 14.13 -2.18368 ( 0.63%) -1.43087 ( 99.37%) -1.43564 2 18.50 -2.02426 ( 1.84%) -1.35113 ( 98.16%) -1.36350 3 19.22 -2.00168 ( 2.13%) -1.33983 ( 97.87%) -1.35396 4 25.65 -1.83070 ( 6.48%) -1.25426 ( 93.52%) -1.29160 5 28.49 -1.76850 ( 9.54%) -1.22312 ( 90.46%) -1.27515 6 34.61 -1.65358 ( 18.66%) -1.16555 ( 81.34%) -1.25664 7 36.02 -1.62996 ( 21.21%) -1.15371 ( 78.79%) -1.25474 8 40.46 -1.56118 ( 30.02%) -1.11922 ( 69.98%) -1.25189 9 47.29 -1.46918 ( 44.45%) -1.07305 ( 55.55%) -1.24913 10 51.15 -1.42292 ( 52.27%) -1.04982 ( 47.73%) -1.24483 11 52.21 -1.41076 ( 54.32%) -1.04371 ( 45.68%) -1.24310 12 55.69 -1.37282 ( 60.61%) -1.02463 ( 39.39%) -1.23566 13 58.96 -1.33915 ( 65.92%) -1.00769 ( 34.08%) -1.22618 14 64.67 -1.28485 ( 73.67%) -0.98033 ( 26.33%) -1.20468 15 69.12 -1.24578 ( 78.50%) -0.96063 ( 21.50%) -1.18447 16 73.86 -1.20684 ( 82.64%) -0.94097 ( 17.36%) -1.16069 17 76.44 -1.18671 ( 84.53%) -0.93079 ( 15.47%) -1.14711 18 81.32 -1.15049 ( 87.50%) -0.91246 ( 12.50%) -1.12072 19 82.27 -1.14368 ( 88.00%) -0.90901 ( 12.00%) -1.11551 20 85.11 -1.12388 ( 89.36%) -0.89898 ( 10.64%) -1.09994 21 90.04 -1.09101 ( 91.32%) -0.88230 ( 8.68%) -1.07288 22 95.05 -1.05941 ( 92.89%) -0.86624 ( 7.11%) -1.04568 23 96.85 -1.04851 ( 93.37%) -0.86069 ( 6.63%) -1.03605 24 103.91 -1.00762 ( 94.91%) -0.83984 ( 5.09%) -0.99908 25 108.65 -0.98177 ( 95.71%) -0.82663 ( 4.29%) -0.97511 26 114.20 -0.95295 ( 96.46%) -0.81187 ( 3.54%) -0.94795 27 119.15 -0.92845 ( 96.99%) -0.79929 ( 3.01%) -0.92457 28 125.06 -0.90059 ( 97.51%) -0.78495 ( 2.49%) -0.89771 29 141.93 -0.82816 ( 98.48%) -0.74747 ( 1.52%) -0.82694 30 147.92 -0.80466 ( 98.71%) -0.73524 ( 1.29%) -0.80377 31 156.04 -0.77435 ( 98.96%) -0.71939 ( 1.04%) -0.77378 32 162.92 -0.75002 ( 99.12%) -0.70661 ( 0.88%) -0.74964 33 165.33 -0.74177 ( 99.17%) -0.70227 ( 0.83%) -0.74144 34 172.67 -0.71742 ( 99.30%) -0.68940 ( 0.70%) -0.71723 35 175.99 -0.70677 ( 99.35%) -0.68375 ( 0.65%) -0.70662 36 182.80 -0.68563 ( 99.44%) -0.67251 ( 0.56%) -0.68556 37 188.84 -0.66762 ( 99.51%) -0.66288 ( 0.49%) -0.66760 38 196.10 -0.64681 ( 99.58%) -0.65171 ( 0.42%) -0.64683 39 203.23 -0.62720 ( 99.63%) -0.64112 ( 0.37%) -0.62725 40 205.69 -0.62062 ( 99.65%) -0.63755 ( 0.35%) -0.62067 41 213.17 -0.60119 ( 99.70%) -0.62698 ( 0.30%) -0.60127 42 224.55 -0.57306 ( 99.75%) -0.61157 ( 0.25%) -0.57316 43 224.93 -0.57217 ( 99.76%) -0.61107 ( 0.24%) -0.57226 44 229.34 -0.56174 ( 99.77%) -0.60531 ( 0.23%) -0.56183 45 231.54 -0.55663 ( 99.78%) -0.60249 ( 0.22%) -0.55673 46 238.71 -0.54039 ( 99.81%) -0.59345 ( 0.19%) -0.54049 47 241.62 -0.53396 ( 99.82%) -0.58987 ( 0.18%) -0.53406 48 246.10 -0.52426 ( 99.83%) -0.58443 ( 0.17%) -0.52436 49 251.10 -0.51366 ( 99.84%) -0.57846 ( 0.16%) -0.51376 50 256.29 -0.50296 ( 99.86%) -0.57241 ( 0.14%) -0.50306 51 261.15 -0.49315 ( 99.87%) -0.56684 ( 0.13%) -0.49325 52 269.89 -0.47611 ( 99.88%) -0.55708 ( 0.12%) -0.47620 53 279.14 -0.45884 ( 99.90%) -0.54711 ( 0.10%) -0.45893 54 291.14 -0.43748 ( 99.91%) -0.53463 ( 0.09%) -0.43756 55 292.16 -0.43572 ( 99.91%) -0.53360 ( 0.09%) -0.43580 56 298.86 -0.42435 ( 99.92%) -0.52688 ( 0.08%) -0.42443 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.861E+26 34246.185 211.152 215.533 ROT 0.956E+08 888.752 2.981 39.499 INT 0.823E+34 35134.938 214.133 255.032 TR 0.233E+29 1481.254 4.968 46.020 TOT 36616.1917 219.1010 301.0525 1259.6038 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.583516E-01 0.131055E+01 0.143040E+00 0.116751E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -164.001331992419 Eh :: ::.................................................:: :: total energy -165.168841343752 Eh :: :: zero point energy 1.252197505019 Eh :: :: G(RRHO) w/o ZPVE -0.084688153686 Eh :: :: G(RRHO) contrib. 1.167509351333 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -165.168841343752 Eh | | TOTAL ENTHALPY -163.858292222955 Eh | | TOTAL FREE ENERGY -164.001331992419 Eh | | GRADIENT NORM 0.000412440864 Eh/α | | HOMO-LUMO GAP 1.953064430985 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:31:16.998 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 12.920 sec * cpu-time: 0 d, 0 h, 14 min, 7.545 sec * ratio c/w: 11.623 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.401 sec * cpu-time: 0 d, 0 h, 0 min, 4.783 sec * ratio c/w: 11.914 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 15.009 sec * cpu-time: 0 d, 0 h, 2 min, 54.733 sec * ratio c/w: 11.642 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 57.112 sec * cpu-time: 0 d, 0 h, 11 min, 5.287 sec * ratio c/w: 11.649 speedup