----------------------------------------------------------- | ===================== | | 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 12:34:32.286 ------------------------------------------------- | 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 ######################################################################## [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 265 : : # atomic orbitals 264 : : # shells 152 : : # electrons 280 : : 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 -154.4789451 -0.154479E+03 0.576E+00 1.22 0.0 T 2 -153.9882342 0.490711E+00 0.536E+00 1.06 1.0 T 3 -155.9880774 -0.199984E+01 0.257E+00 1.78 1.0 T 4 -155.9984306 -0.103533E-01 0.204E+00 1.70 1.0 T 5 -156.0147037 -0.162730E-01 0.569E-01 1.46 1.0 T 6 -156.0260294 -0.113258E-01 0.481E-01 1.50 1.0 T 7 -156.0271524 -0.112296E-02 0.932E-02 1.51 1.0 T 8 -156.0271488 0.362908E-05 0.759E-02 1.51 1.0 T 9 -156.0272526 -0.103800E-03 0.428E-02 1.51 1.0 T 10 -156.0272524 0.151646E-06 0.186E-02 1.51 1.0 T 11 -156.0272640 -0.115375E-04 0.700E-03 1.51 1.5 T 12 -156.0272644 -0.432877E-06 0.395E-03 1.51 2.6 T 13 -156.0272646 -0.223986E-06 0.216E-03 1.51 4.7 T 14 -156.0272646 -0.103545E-07 0.122E-03 1.51 8.3 T 15 -156.0272647 -0.328654E-07 0.499E-04 1.51 20.3 T 16 -156.0272647 -0.459374E-08 0.281E-04 1.51 36.1 T *** convergence criteria satisfied after 16 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7770664 -21.1451 ... ... ... ... 134 2.0000 -0.4273914 -11.6299 135 2.0000 -0.4176980 -11.3661 136 2.0000 -0.4164861 -11.3332 137 2.0000 -0.4102627 -11.1638 138 2.0000 -0.4091669 -11.1340 139 2.0000 -0.3970162 -10.8034 140 2.0000 -0.3955510 -10.7635 (HOMO) 141 -0.3400487 -9.2532 (LUMO) 142 -0.3368114 -9.1651 143 -0.3250821 -8.8459 144 -0.3075797 -8.3697 145 -0.3072864 -8.3617 ... ... ... 264 1.4131931 38.4549 ------------------------------------------------------------- HL-Gap 0.0555023 Eh 1.5103 eV Fermi-level -0.3676833 Eh -10.0052 eV SCC (total) 0 d, 0 h, 0 min, 0.265 sec SCC setup ... 0 min, 0.004 sec ( 1.364%) Dispersion ... 0 min, 0.003 sec ( 1.166%) classical contributions ... 0 min, 0.000 sec ( 0.131%) integral evaluation ... 0 min, 0.012 sec ( 4.375%) iterations ... 0 min, 0.197 sec ( 74.215%) molecular gradient ... 0 min, 0.048 sec ( 18.228%) printout ... 0 min, 0.001 sec ( 0.502%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.135507138917 Eh :: :: total w/o Gsasa/hb -154.092092808186 Eh :: :: gradient norm 0.111529033998 Eh/a0 :: :: HOMO-LUMO gap 1.510294673069 eV :: ::.................................................:: :: SCC energy -156.027264664761 Eh :: :: -> isotropic ES 0.244674801505 Eh :: :: -> anisotropic ES 0.001721052479 Eh :: :: -> anisotropic XC 0.115304410556 Eh :: :: -> dispersion -0.142902886586 Eh :: :: -> Gsolv -0.098855041668 Eh :: :: -> Gelec -0.055440710937 Eh :: :: -> Gsasa -0.047938210603 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.883160566802 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 291 : : ANC micro-cycles 20 : : degrees of freedom 285 : :.................................................: : 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 1.0001725803739049E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010144 0.010183 0.010228 0.010301 0.010462 0.010620 0.010700 0.010768 0.010997 0.011146 0.011347 Highest eigenvalues 2.156014 2.164098 2.166714 2.205427 2.214461 2.224430 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -156.0272647 -0.156027E+03 0.266E-04 1.51 0.0 T 2 -156.0272647 0.446977E-08 0.684E-04 1.51 14.8 T 3 -156.0272647 -0.596108E-08 0.700E-05 1.51 145.1 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.048 sec * total energy : -154.1355071 Eh change -0.2182929E-08 Eh gradient norm : 0.1115309 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3358992 α lambda -0.2292418E-01 maximum displ.: 0.0833101 α in ANC's #54, #179, #95, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -156.1307212 -0.156131E+03 0.157E-01 1.53 0.0 T 2 -156.1301489 0.572239E-03 0.188E-01 1.52 1.0 T 3 -156.1311484 -0.999473E-03 0.103E-01 1.53 1.0 T 4 -156.1310877 0.607311E-04 0.767E-02 1.53 1.0 T 5 -156.1312202 -0.132523E-03 0.231E-02 1.53 1.0 T 6 -156.1312508 -0.305565E-04 0.140E-02 1.53 1.0 T 7 -156.1312547 -0.397003E-05 0.673E-03 1.53 1.5 T 8 -156.1312555 -0.810739E-06 0.282E-03 1.53 3.6 T 9 -156.1312555 -0.146053E-08 0.197E-03 1.53 5.2 T 10 -156.1312556 -0.699066E-07 0.773E-04 1.53 13.1 T 11 -156.1312556 -0.121622E-07 0.337E-04 1.53 30.1 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.048 sec * total energy : -154.1515017 Eh change -0.1599455E-01 Eh gradient norm : 0.0440777 Eh/α predicted -0.1275666E-01 ( -20.24%) displ. norm : 0.3604833 α lambda -0.7627881E-02 maximum displ.: 0.0865203 α in ANC's #36, #33, #54, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -156.1884811 -0.156188E+03 0.116E-01 1.54 0.0 T 2 -156.1881311 0.350074E-03 0.159E-01 1.54 1.0 T 3 -156.1887845 -0.653469E-03 0.627E-02 1.54 1.0 T 4 -156.1887662 0.183578E-04 0.592E-02 1.54 1.0 T 5 -156.1888032 -0.369780E-04 0.165E-02 1.54 1.0 T 6 -156.1888117 -0.855935E-05 0.115E-02 1.54 1.0 T 7 -156.1888130 -0.124637E-05 0.633E-03 1.54 1.6 T 8 -156.1888137 -0.690879E-06 0.206E-03 1.54 4.9 T 9 -156.1888136 0.300044E-07 0.169E-03 1.54 6.0 T 10 -156.1888137 -0.535801E-07 0.610E-04 1.54 16.7 T 11 -156.1888137 -0.560351E-08 0.223E-04 1.54 45.6 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.048 sec * total energy : -154.1559274 Eh change -0.4425680E-02 Eh gradient norm : 0.0124213 Eh/α predicted -0.4311688E-02 ( -2.58%) displ. norm : 0.3321591 α lambda -0.1913185E-02 maximum displ.: 0.1205654 α in ANC's #14, #33, #17, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -156.1959702 -0.156196E+03 0.116E-01 1.55 0.0 T 2 -156.1958410 0.129268E-03 0.149E-01 1.55 1.0 T 3 -156.1961015 -0.260514E-03 0.493E-02 1.55 1.0 T 4 -156.1961075 -0.605199E-05 0.501E-02 1.55 1.0 T 5 -156.1961178 -0.102533E-04 0.146E-02 1.56 1.0 T 6 -156.1961204 -0.258484E-05 0.432E-03 1.56 2.3 T 7 -156.1961205 -0.171111E-06 0.326E-03 1.56 3.1 T 8 -156.1961206 -0.343151E-07 0.914E-04 1.56 11.1 T 9 -156.1961206 -0.219870E-09 0.942E-04 1.56 10.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.048 sec * total energy : -154.1569029 Eh change -0.9754861E-03 Eh gradient norm : 0.0130667 Eh/α predicted -0.1062142E-02 ( 8.88%) displ. norm : 0.3994801 α lambda -0.1800794E-02 maximum displ.: 0.1376604 α in ANC's #14, #17, #33, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -156.1948868 -0.156195E+03 0.110E-01 1.55 0.0 T 2 -156.1947941 0.927059E-04 0.132E-01 1.55 1.0 T 3 -156.1949687 -0.174533E-03 0.506E-02 1.55 1.0 T 4 -156.1949768 -0.816423E-05 0.426E-02 1.55 1.0 T 5 -156.1949812 -0.432170E-05 0.198E-02 1.55 1.0 T 6 -156.1949844 -0.321864E-05 0.394E-03 1.55 2.6 T 7 -156.1949845 -0.120975E-06 0.270E-03 1.55 3.8 T 8 -156.1949846 -0.877213E-07 0.974E-04 1.55 10.4 T 9 -156.1949846 -0.203869E-09 0.756E-04 1.55 13.4 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.048 sec * total energy : -154.1579751 Eh change -0.1072206E-02 Eh gradient norm : 0.0100618 Eh/α predicted -0.1044088E-02 ( -2.62%) displ. norm : 0.3264166 α lambda -0.7799376E-03 maximum displ.: 0.1346838 α in ANC's #14, #17, #8, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -156.1903604 -0.156190E+03 0.578E-02 1.54 0.0 T 2 -156.1903535 0.691609E-05 0.698E-02 1.54 1.0 T 3 -156.1903721 -0.185390E-04 0.232E-02 1.54 1.0 T 4 -156.1903715 0.540250E-06 0.157E-02 1.54 1.0 T 5 -156.1903733 -0.174717E-05 0.619E-03 1.54 1.6 T 6 -156.1903734 -0.183905E-06 0.132E-03 1.54 7.7 T 7 -156.1903735 -0.892123E-08 0.101E-03 1.54 10.1 T 8 -156.1903735 -0.643723E-09 0.519E-04 1.54 19.6 T 9 -156.1903735 -0.364537E-08 0.317E-04 1.54 32.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.048 sec * total energy : -154.1586199 Eh change -0.6448458E-03 Eh gradient norm : 0.0082381 Eh/α predicted -0.4315199E-03 ( -33.08%) displ. norm : 0.5635548 α lambda -0.1134593E-02 maximum displ.: 0.2263308 α in ANC's #14, #8, #17, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -156.1866390 -0.156187E+03 0.766E-02 1.54 0.0 T 2 -156.1866330 0.601059E-05 0.821E-02 1.53 1.0 T 3 -156.1866593 -0.263245E-04 0.391E-02 1.53 1.0 T 4 -156.1866593 -0.100123E-07 0.240E-02 1.53 1.0 T 5 -156.1866627 -0.337672E-05 0.851E-03 1.53 1.2 T 6 -156.1866633 -0.643329E-06 0.312E-03 1.53 3.3 T 7 -156.1866634 -0.122085E-06 0.182E-03 1.53 5.6 T 8 -156.1866635 -0.101092E-07 0.573E-04 1.53 17.7 T 9 -156.1866635 -0.355979E-08 0.310E-04 1.53 32.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.048 sec * total energy : -154.1594634 Eh change -0.8435051E-03 Eh gradient norm : 0.0069092 Eh/α predicted -0.7474939E-03 ( -11.38%) displ. norm : 0.5240404 α lambda -0.6743109E-03 maximum displ.: 0.2001808 α in ANC's #14, #8, #10, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -156.1876359 -0.156188E+03 0.626E-02 1.53 0.0 T 2 -156.1876311 0.476164E-05 0.664E-02 1.52 1.0 T 3 -156.1876472 -0.160518E-04 0.308E-02 1.52 1.0 T 4 -156.1876477 -0.530054E-06 0.157E-02 1.52 1.0 T 5 -156.1876492 -0.152509E-05 0.536E-03 1.52 1.9 T 6 -156.1876494 -0.179096E-06 0.136E-03 1.52 7.5 T 7 -156.1876494 -0.233818E-07 0.116E-03 1.52 8.7 T 8 -156.1876494 -0.149401E-07 0.619E-04 1.52 16.4 T 9 -156.1876494 -0.264424E-08 0.259E-04 1.52 39.2 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.048 sec * total energy : -154.1599815 Eh change -0.5180747E-03 Eh gradient norm : 0.0066904 Eh/α predicted -0.4297923E-03 ( -17.04%) displ. norm : 0.4808450 α lambda -0.5193718E-03 maximum displ.: 0.1953340 α in ANC's #8, #10, #14, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -156.1909894 -0.156191E+03 0.543E-02 1.52 0.0 T 2 -156.1909882 0.125283E-05 0.529E-02 1.51 1.0 T 3 -156.1909964 -0.822353E-05 0.302E-02 1.51 1.0 T 4 -156.1909958 0.567204E-06 0.157E-02 1.51 1.0 T 5 -156.1909986 -0.274948E-05 0.599E-03 1.51 1.7 T 6 -156.1909989 -0.369218E-06 0.141E-03 1.51 7.2 T 7 -156.1909989 -0.143982E-07 0.103E-03 1.51 9.9 T 8 -156.1909989 -0.220408E-08 0.467E-04 1.51 21.8 T 9 -156.1909989 -0.322365E-08 0.278E-04 1.51 36.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.048 sec * total energy : -154.1603829 Eh change -0.4013884E-03 Eh gradient norm : 0.0059727 Eh/α predicted -0.3197403E-03 ( -20.34%) displ. norm : 0.4548058 α lambda -0.4304696E-03 maximum displ.: 0.1999741 α in ANC's #8, #10, #2, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -156.1936489 -0.156194E+03 0.535E-02 1.51 0.0 T 2 -156.1936499 -0.927149E-06 0.444E-02 1.50 1.0 T 3 -156.1936532 -0.330665E-05 0.324E-02 1.50 1.0 T 4 -156.1936548 -0.158721E-05 0.951E-03 1.50 1.1 T 5 -156.1936561 -0.136798E-05 0.445E-03 1.50 2.3 T 6 -156.1936563 -0.165791E-06 0.152E-03 1.50 6.7 T 7 -156.1936563 -0.155500E-07 0.107E-03 1.50 9.5 T 8 -156.1936563 -0.107605E-08 0.466E-04 1.50 21.8 T 9 -156.1936563 -0.414335E-08 0.265E-04 1.50 38.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.048 sec * total energy : -154.1607256 Eh change -0.3427617E-03 Eh gradient norm : 0.0047647 Eh/α predicted -0.2597577E-03 ( -24.22%) displ. norm : 0.4761894 α lambda -0.4193741E-03 maximum displ.: 0.2230666 α in ANC's #8, #10, #2, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -156.1946120 -0.156195E+03 0.651E-02 1.50 0.0 T 2 -156.1946103 0.169718E-05 0.596E-02 1.50 1.0 T 3 -156.1946166 -0.625188E-05 0.391E-02 1.50 1.0 T 4 -156.1946173 -0.754526E-06 0.180E-02 1.50 1.0 T 5 -156.1946204 -0.307729E-05 0.493E-03 1.50 2.1 T 6 -156.1946207 -0.272500E-06 0.202E-03 1.50 5.0 T 7 -156.1946207 -0.150919E-07 0.135E-03 1.50 7.5 T 8 -156.1946207 -0.872490E-08 0.298E-04 1.50 34.1 T 9 -156.1946207 -0.144854E-08 0.115E-04 1.50 88.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.048 sec * total energy : -154.1610674 Eh change -0.3417460E-03 Eh gradient norm : 0.0057060 Eh/α predicted -0.2572378E-03 ( -24.73%) displ. norm : 0.5166939 α lambda -0.4233847E-03 maximum displ.: 0.2500540 α in ANC's #8, #2, #4, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -156.1931751 -0.156193E+03 0.731E-02 1.49 0.0 T 2 -156.1931730 0.207300E-05 0.662E-02 1.49 1.0 T 3 -156.1931802 -0.713436E-05 0.433E-02 1.49 1.0 T 4 -156.1931818 -0.168038E-05 0.171E-02 1.49 1.0 T 5 -156.1931842 -0.237376E-05 0.438E-03 1.49 2.3 T 6 -156.1931844 -0.183470E-06 0.273E-03 1.49 3.7 T 7 -156.1931845 -0.617166E-07 0.137E-03 1.49 7.4 T 8 -156.1931845 -0.740567E-08 0.409E-04 1.49 24.8 T 9 -156.1931845 -0.407354E-08 0.205E-04 1.49 49.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.048 sec * total energy : -154.1614185 Eh change -0.3511382E-03 Eh gradient norm : 0.0047399 Eh/α predicted -0.2682090E-03 ( -23.62%) displ. norm : 0.5500350 α lambda -0.4298885E-03 maximum displ.: 0.2693408 α in ANC's #8, #4, #2, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -156.1915961 -0.156192E+03 0.846E-02 1.49 0.0 T 2 -156.1915882 0.783880E-05 0.872E-02 1.49 1.0 T 3 -156.1916064 -0.182081E-04 0.442E-02 1.49 1.0 T 4 -156.1916050 0.145840E-05 0.255E-02 1.49 1.0 T 5 -156.1916101 -0.511608E-05 0.524E-03 1.49 1.9 T 6 -156.1916104 -0.293216E-06 0.351E-03 1.49 2.9 T 7 -156.1916105 -0.113395E-06 0.148E-03 1.49 6.8 T 8 -156.1916105 -0.189800E-07 0.539E-04 1.49 18.8 T 9 -156.1916105 -0.638613E-08 0.368E-04 1.49 27.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.048 sec * total energy : -154.1617786 Eh change -0.3601064E-03 Eh gradient norm : 0.0044150 Eh/α predicted -0.2799742E-03 ( -22.25%) displ. norm : 0.5831474 α lambda -0.4251952E-03 maximum displ.: 0.2862605 α in ANC's #8, #4, #2, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -156.1899300 -0.156190E+03 0.835E-02 1.49 0.0 T 2 -156.1899234 0.665718E-05 0.837E-02 1.49 1.0 T 3 -156.1899398 -0.164219E-04 0.458E-02 1.49 1.0 T 4 -156.1899396 0.213867E-06 0.265E-02 1.49 1.0 T 5 -156.1899443 -0.476922E-05 0.646E-03 1.49 1.6 T 6 -156.1899447 -0.411426E-06 0.337E-03 1.49 3.0 T 7 -156.1899449 -0.118667E-06 0.151E-03 1.49 6.7 T 8 -156.1899449 -0.126555E-07 0.571E-04 1.49 17.8 T 9 -156.1899449 -0.663624E-08 0.374E-04 1.49 27.1 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.048 sec * total energy : -154.1621382 Eh change -0.3595434E-03 Eh gradient norm : 0.0052786 Eh/α predicted -0.2848953E-03 ( -20.76%) displ. norm : 0.6038310 α lambda -0.4358940E-03 maximum displ.: 0.2931260 α in ANC's #8, #4, #2, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -156.1902496 -0.156190E+03 0.797E-02 1.48 0.0 T 2 -156.1902444 0.518673E-05 0.756E-02 1.48 1.0 T 3 -156.1902565 -0.120750E-04 0.472E-02 1.48 1.0 T 4 -156.1902583 -0.186518E-05 0.264E-02 1.49 1.0 T 5 -156.1902627 -0.433663E-05 0.659E-03 1.49 1.5 T 6 -156.1902631 -0.411881E-06 0.292E-03 1.49 3.5 T 7 -156.1902632 -0.815091E-07 0.142E-03 1.49 7.1 T 8 -156.1902632 -0.693626E-08 0.598E-04 1.49 17.0 T 9 -156.1902632 -0.666188E-08 0.344E-04 1.49 29.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.048 sec * total energy : -154.1625054 Eh change -0.3671831E-03 Eh gradient norm : 0.0058736 Eh/α predicted -0.2974185E-03 ( -19.00%) displ. norm : 0.6193602 α lambda -0.4381272E-03 maximum displ.: 0.2963340 α in ANC's #8, #4, #2, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -156.1913812 -0.156191E+03 0.731E-02 1.48 0.0 T 2 -156.1913791 0.214519E-05 0.599E-02 1.48 1.0 T 3 -156.1913790 0.422780E-07 0.538E-02 1.48 1.0 T 4 -156.1913896 -0.105500E-04 0.209E-02 1.48 1.0 T 5 -156.1913921 -0.246608E-05 0.627E-03 1.48 1.6 T 6 -156.1913924 -0.334084E-06 0.203E-03 1.48 5.0 T 7 -156.1913924 -0.389250E-07 0.129E-03 1.48 7.9 T 8 -156.1913924 -0.511793E-08 0.552E-04 1.48 18.4 T 9 -156.1913924 -0.453286E-08 0.216E-04 1.48 47.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.048 sec * total energy : -154.1628776 Eh change -0.3722322E-03 Eh gradient norm : 0.0055785 Eh/α predicted -0.3031010E-03 ( -18.57%) displ. norm : 0.6502542 α lambda -0.4448611E-03 maximum displ.: 0.3039967 α in ANC's #8, #4, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -156.1937964 -0.156194E+03 0.714E-02 1.48 0.0 T 2 -156.1938003 -0.393265E-05 0.459E-02 1.48 1.0 T 3 -156.1937787 0.216195E-04 0.651E-02 1.48 1.0 T 4 -156.1938031 -0.244045E-04 0.886E-03 1.48 1.1 T 5 -156.1938048 -0.173705E-05 0.551E-03 1.48 1.8 T 6 -156.1938050 -0.153829E-06 0.143E-03 1.48 7.1 T 7 -156.1938050 -0.214952E-07 0.834E-04 1.48 12.2 T 8 -156.1938050 -0.905803E-08 0.544E-04 1.48 18.7 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.048 sec * total energy : -154.1632507 Eh change -0.3731580E-03 Eh gradient norm : 0.0049567 Eh/α predicted -0.3164823E-03 ( -15.19%) displ. norm : 0.6731141 α lambda -0.4174731E-03 maximum displ.: 0.3168498 α in ANC's #8, #4, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -156.1931421 -0.156193E+03 0.734E-02 1.48 0.0 T 2 -156.1931487 -0.654309E-05 0.442E-02 1.47 1.0 T 3 -156.1931341 0.145892E-04 0.531E-02 1.48 1.0 T 4 -156.1931498 -0.157103E-04 0.843E-03 1.48 1.2 T 5 -156.1931520 -0.217382E-05 0.428E-03 1.47 2.4 T 6 -156.1931522 -0.236325E-06 0.206E-03 1.48 4.9 T 7 -156.1931522 -0.231497E-07 0.105E-03 1.48 9.7 T 8 -156.1931522 -0.596663E-08 0.656E-04 1.48 15.5 T 9 -156.1931522 -0.546288E-08 0.199E-04 1.48 50.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.048 sec * total energy : -154.1635976 Eh change -0.3468946E-03 Eh gradient norm : 0.0045852 Eh/α predicted -0.3033133E-03 ( -12.56%) displ. norm : 0.6127060 α lambda -0.4024299E-03 maximum displ.: 0.2694983 α in ANC's #8, #4, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -156.1985934 -0.156199E+03 0.688E-02 1.48 0.0 T 2 -156.1985959 -0.249582E-05 0.480E-02 1.48 1.0 T 3 -156.1985864 0.949217E-05 0.543E-02 1.48 1.0 T 4 -156.1986012 -0.148586E-04 0.225E-02 1.48 1.0 T 5 -156.1986058 -0.459425E-05 0.526E-03 1.48 1.9 T 6 -156.1986061 -0.303865E-06 0.219E-03 1.48 4.6 T 7 -156.1986062 -0.618224E-07 0.131E-03 1.48 7.8 T 8 -156.1986062 -0.136443E-07 0.633E-04 1.48 16.0 T 9 -156.1986062 -0.699927E-08 0.189E-04 1.48 53.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.048 sec * total energy : -154.1638891 Eh change -0.2914673E-03 Eh gradient norm : 0.0050067 Eh/α predicted -0.2767625E-03 ( -5.05%) displ. norm : 0.7098535 α lambda -0.3476949E-03 maximum displ.: 0.3487105 α in ANC's #8, #4, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -156.1899544 -0.156190E+03 0.811E-02 1.46 0.0 T 2 -156.1899622 -0.780848E-05 0.497E-02 1.46 1.0 T 3 -156.1899453 0.169102E-04 0.637E-02 1.46 1.0 T 4 -156.1899644 -0.190979E-04 0.698E-03 1.46 1.5 T 5 -156.1899662 -0.184678E-05 0.309E-03 1.46 3.3 T 6 -156.1899664 -0.108620E-06 0.212E-03 1.46 4.8 T 7 -156.1899664 -0.566789E-07 0.156E-03 1.46 6.5 T 8 -156.1899664 -0.139711E-07 0.670E-04 1.46 15.2 T 9 -156.1899664 -0.729668E-08 0.200E-04 1.46 50.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.048 sec * total energy : -154.1641247 Eh change -0.2355598E-03 Eh gradient norm : 0.0058292 Eh/α predicted -0.2614496E-03 ( 10.99%) displ. norm : 0.4274031 α lambda -0.2494301E-03 maximum displ.: 0.1948793 α in ANC's #8, #4, #3, ... * RMSD in coord.: 0.8413260 α energy gain -0.2861753E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0075189787256713E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010182 0.010288 0.010356 0.010460 0.010579 0.010713 0.010857 0.010967 0.011273 0.011392 0.011627 Highest eigenvalues 2.266726 2.269040 2.272176 2.297936 2.310299 2.311320 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -156.1929847 -0.156193E+03 0.481E-02 1.47 0.0 T 2 -156.1929871 -0.237271E-05 0.299E-02 1.46 1.0 T 3 -156.1929759 0.111553E-04 0.316E-02 1.46 1.0 T 4 -156.1929888 -0.128508E-04 0.158E-02 1.46 1.0 T 5 -156.1929913 -0.253789E-05 0.302E-03 1.46 3.4 T 6 -156.1929914 -0.124092E-06 0.145E-03 1.46 7.0 T 7 -156.1929915 -0.279919E-07 0.863E-04 1.46 11.8 T 8 -156.1929915 -0.745305E-08 0.589E-04 1.46 17.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.048 sec * total energy : -154.1643106 Eh change -0.1858848E-03 Eh gradient norm : 0.0046023 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0783571 α lambda -0.1267458E-03 maximum displ.: 0.0408466 α in ANC's #16, #3, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -156.1960084 -0.156196E+03 0.171E-02 1.46 0.0 T 2 -156.1960092 -0.763808E-06 0.129E-02 1.46 1.0 T 3 -156.1960094 -0.281007E-06 0.128E-02 1.46 1.0 T 4 -156.1960099 -0.481366E-06 0.529E-03 1.46 1.9 T 5 -156.1960102 -0.277270E-06 0.332E-03 1.46 3.1 T 6 -156.1960103 -0.902373E-07 0.545E-04 1.46 18.6 T 7 -156.1960103 -0.189505E-08 0.553E-04 1.46 18.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.048 sec * total energy : -154.1643831 Eh change -0.7258500E-04 Eh gradient norm : 0.0027700 Eh/α predicted -0.6379616E-04 ( -12.11%) displ. norm : 0.1538758 α lambda -0.1782601E-03 maximum displ.: 0.0681582 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -156.2007816 -0.156201E+03 0.359E-02 1.47 0.0 T 2 -156.2007847 -0.302306E-05 0.245E-02 1.47 1.0 T 3 -156.2007854 -0.745330E-06 0.213E-02 1.47 1.0 T 4 -156.2007860 -0.603449E-06 0.115E-02 1.47 1.0 T 5 -156.2007870 -0.101262E-05 0.325E-03 1.47 3.1 T 6 -156.2007871 -0.446027E-07 0.759E-04 1.47 13.4 T 7 -156.2007871 -0.304755E-08 0.472E-04 1.47 21.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.048 sec * total energy : -154.1644723 Eh change -0.8916276E-04 Eh gradient norm : 0.0038675 Eh/α predicted -0.9124053E-04 ( 2.33%) displ. norm : 0.1113918 α lambda -0.7959704E-04 maximum displ.: 0.0546759 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -156.1994870 -0.156199E+03 0.180E-02 1.47 0.0 T 2 -156.1994868 0.167211E-06 0.135E-02 1.47 1.0 T 3 -156.1994864 0.400493E-06 0.144E-02 1.47 1.0 T 4 -156.1994875 -0.107638E-05 0.644E-03 1.47 1.6 T 5 -156.1994878 -0.265353E-06 0.155E-03 1.47 6.5 T 6 -156.1994878 -0.241339E-07 0.647E-04 1.47 15.7 T 7 -156.1994878 -0.539788E-08 0.384E-04 1.47 26.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -154.1645405 Eh change -0.6815415E-04 Eh gradient norm : 0.0029899 Eh/α predicted -0.4029281E-04 ( -40.88%) displ. norm : 0.2945865 α lambda -0.1710056E-03 maximum displ.: 0.1471599 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -156.1953255 -0.156195E+03 0.455E-02 1.46 0.0 T 2 -156.1953262 -0.650316E-06 0.299E-02 1.46 1.0 T 3 -156.1953155 0.106764E-04 0.418E-02 1.46 1.0 T 4 -156.1953279 -0.124097E-04 0.121E-02 1.46 1.0 T 5 -156.1953294 -0.147213E-05 0.316E-03 1.47 3.2 T 6 -156.1953295 -0.942217E-07 0.123E-03 1.47 8.2 T 7 -156.1953295 -0.194089E-07 0.821E-04 1.47 12.4 T 8 -156.1953295 -0.167560E-08 0.397E-04 1.47 25.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.048 sec * total energy : -154.1646625 Eh change -0.1220126E-03 Eh gradient norm : 0.0024225 Eh/α predicted -0.9292369E-04 ( -23.84%) displ. norm : 0.2689277 α lambda -0.9696348E-04 maximum displ.: 0.1416793 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -156.1938219 -0.156194E+03 0.392E-02 1.46 0.0 T 2 -156.1938230 -0.113857E-05 0.251E-02 1.46 1.0 T 3 -156.1938200 0.307096E-05 0.311E-02 1.46 1.0 T 4 -156.1938235 -0.355919E-05 0.766E-03 1.46 1.3 T 5 -156.1938242 -0.660046E-06 0.245E-03 1.46 4.1 T 6 -156.1938242 -0.397478E-07 0.896E-04 1.46 11.3 T 7 -156.1938242 -0.505145E-08 0.941E-04 1.46 10.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -154.1647405 Eh change -0.7799229E-04 Eh gradient norm : 0.0032944 Eh/α predicted -0.5199271E-04 ( -33.34%) displ. norm : 0.2854668 α lambda -0.1096669E-03 maximum displ.: 0.1556767 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -156.1940094 -0.156194E+03 0.412E-02 1.46 0.0 T 2 -156.1940104 -0.941763E-06 0.294E-02 1.46 1.0 T 3 -156.1940096 0.838834E-06 0.294E-02 1.46 1.0 T 4 -156.1940116 -0.204976E-05 0.656E-03 1.46 1.5 T 5 -156.1940122 -0.603574E-06 0.271E-03 1.46 3.7 T 6 -156.1940122 -0.281254E-07 0.732E-04 1.46 13.9 T 7 -156.1940122 -0.192600E-08 0.465E-04 1.46 21.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.048 sec * total energy : -154.1648347 Eh change -0.9419947E-04 Eh gradient norm : 0.0031022 Eh/α predicted -0.5930964E-04 ( -37.04%) displ. norm : 0.3572147 α lambda -0.1452737E-03 maximum displ.: 0.2016476 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -156.1955717 -0.156196E+03 0.499E-02 1.46 0.0 T 2 -156.1955725 -0.760307E-06 0.381E-02 1.46 1.0 T 3 -156.1955723 0.175841E-06 0.342E-02 1.46 1.0 T 4 -156.1955751 -0.273011E-05 0.117E-02 1.46 1.0 T 5 -156.1955763 -0.126982E-05 0.363E-03 1.46 2.8 T 6 -156.1955764 -0.977128E-07 0.119E-03 1.46 8.6 T 7 -156.1955764 -0.401295E-08 0.124E-03 1.46 8.2 T 8 -156.1955764 -0.115677E-07 0.229E-04 1.46 44.4 T 9 -156.1955764 -0.130899E-08 0.157E-04 1.46 64.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.048 sec * total energy : -154.1649540 Eh change -0.1193713E-03 Eh gradient norm : 0.0021045 Eh/α predicted -0.8190657E-04 ( -31.39%) displ. norm : 0.3740425 α lambda -0.1261492E-03 maximum displ.: 0.2183351 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -156.1969375 -0.156197E+03 0.484E-02 1.46 0.0 T 2 -156.1969386 -0.109067E-05 0.350E-02 1.46 1.0 T 3 -156.1969368 0.183756E-05 0.358E-02 1.46 1.0 T 4 -156.1969405 -0.374604E-05 0.106E-02 1.46 1.0 T 5 -156.1969417 -0.111716E-05 0.314E-03 1.46 3.2 T 6 -156.1969417 -0.830589E-07 0.120E-03 1.46 8.5 T 7 -156.1969418 -0.111313E-07 0.118E-03 1.46 8.6 T 8 -156.1969418 -0.753531E-08 0.243E-04 1.46 41.7 T 9 -156.1969418 -0.171627E-08 0.137E-04 1.46 74.0 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.048 sec * total energy : -154.1650565 Eh change -0.1024787E-03 Eh gradient norm : 0.0016982 Eh/α predicted -0.7189958E-04 ( -29.84%) displ. norm : 0.5018301 α lambda -0.9680138E-04 maximum displ.: 0.3012673 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -156.1978984 -0.156198E+03 0.587E-02 1.45 0.0 T 2 -156.1979014 -0.303194E-05 0.378E-02 1.45 1.0 T 3 -156.1978942 0.718733E-05 0.468E-02 1.46 1.0 T 4 -156.1979029 -0.869289E-05 0.896E-03 1.46 1.1 T 5 -156.1979042 -0.132894E-05 0.345E-03 1.46 2.9 T 6 -156.1979043 -0.862132E-07 0.135E-03 1.46 7.5 T 7 -156.1979043 -0.151906E-07 0.145E-03 1.46 7.0 T 8 -156.1979043 -0.106203E-07 0.311E-04 1.46 32.6 T 9 -156.1979043 -0.288290E-08 0.128E-04 1.46 79.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.048 sec * total energy : -154.1651691 Eh change -0.1125764E-03 Eh gradient norm : 0.0020853 Eh/α predicted -0.5381909E-04 ( -52.19%) displ. norm : 0.2371927 α lambda -0.6906276E-04 maximum displ.: 0.1464506 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -156.1981528 -0.156198E+03 0.255E-02 1.45 0.0 T 2 -156.1981534 -0.575555E-06 0.170E-02 1.45 1.0 T 3 -156.1981525 0.848318E-06 0.183E-02 1.46 1.0 T 4 -156.1981538 -0.124258E-05 0.476E-03 1.46 2.1 T 5 -156.1981541 -0.296000E-06 0.175E-03 1.46 5.8 T 6 -156.1981541 -0.251053E-07 0.555E-04 1.46 18.3 T 7 -156.1981541 -0.171391E-08 0.566E-04 1.46 17.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -154.1652315 Eh change -0.6241663E-04 Eh gradient norm : 0.0017512 Eh/α predicted -0.3647502E-04 ( -41.56%) displ. norm : 0.4547354 α lambda -0.1001811E-03 maximum displ.: 0.2809720 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -156.1984844 -0.156198E+03 0.476E-02 1.46 0.0 T 2 -156.1984850 -0.628534E-06 0.405E-02 1.46 1.0 T 3 -156.1984877 -0.268386E-05 0.287E-02 1.46 1.0 T 4 -156.1984885 -0.833034E-06 0.128E-02 1.46 1.0 T 5 -156.1984901 -0.153471E-05 0.408E-03 1.46 2.5 T 6 -156.1984902 -0.143822E-06 0.117E-03 1.46 8.7 T 7 -156.1984902 -0.314463E-08 0.110E-03 1.46 9.3 T 8 -156.1984902 -0.701490E-08 0.313E-04 1.46 32.5 T 9 -156.1984902 -0.198386E-08 0.188E-04 1.46 54.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.048 sec * total energy : -154.1653470 Eh change -0.1154982E-03 Eh gradient norm : 0.0014797 Eh/α predicted -0.5469724E-04 ( -52.64%) displ. norm : 0.3850401 α lambda -0.6206508E-04 maximum displ.: 0.2391214 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -156.1969603 -0.156197E+03 0.399E-02 1.46 0.0 T 2 -156.1969604 -0.563757E-07 0.359E-02 1.46 1.0 T 3 -156.1969628 -0.237633E-05 0.234E-02 1.46 1.0 T 4 -156.1969632 -0.452662E-06 0.927E-03 1.46 1.1 T 5 -156.1969641 -0.913473E-06 0.274E-03 1.46 3.7 T 6 -156.1969642 -0.622644E-07 0.938E-04 1.46 10.8 T 7 -156.1969642 -0.456018E-08 0.995E-04 1.46 10.2 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -154.1654163 Eh change -0.6925425E-04 Eh gradient norm : 0.0015100 Eh/α predicted -0.3307942E-04 ( -52.23%) displ. norm : 0.2897712 α lambda -0.4189598E-04 maximum displ.: 0.1779897 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -156.1979280 -0.156198E+03 0.296E-02 1.47 0.0 T 2 -156.1979269 0.114116E-05 0.313E-02 1.47 1.0 T 3 -156.1979300 -0.310754E-05 0.153E-02 1.47 1.0 T 4 -156.1979300 -0.199779E-07 0.850E-03 1.47 1.2 T 5 -156.1979306 -0.544256E-06 0.229E-03 1.47 4.4 T 6 -156.1979306 -0.493422E-07 0.767E-04 1.47 13.2 T 7 -156.1979306 -0.828976E-09 0.652E-04 1.47 15.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.048 sec * total energy : -154.1654606 Eh change -0.4435481E-04 Eh gradient norm : 0.0013768 Eh/α predicted -0.2173319E-04 ( -51.00%) displ. norm : 0.2455929 α lambda -0.3110027E-04 maximum displ.: 0.1528313 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -156.1972873 -0.156197E+03 0.295E-02 1.47 0.0 T 2 -156.1972856 0.172733E-05 0.301E-02 1.47 1.0 T 3 -156.1972888 -0.316743E-05 0.162E-02 1.47 1.0 T 4 -156.1972888 -0.704767E-07 0.990E-03 1.47 1.0 T 5 -156.1972895 -0.672425E-06 0.178E-03 1.47 5.7 T 6 -156.1972895 -0.418386E-07 0.846E-04 1.47 12.0 T 7 -156.1972895 -0.147708E-08 0.601E-04 1.47 16.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -154.1654913 Eh change -0.3068955E-04 Eh gradient norm : 0.0011326 Eh/α predicted -0.1596837E-04 ( -47.97%) displ. norm : 0.2443710 α lambda 0.6714972E-05 maximum displ.: 0.1520571 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -156.1962302 -0.156196E+03 0.295E-02 1.47 0.0 T 2 -156.1962285 0.172070E-05 0.301E-02 1.47 1.0 T 3 -156.1962317 -0.320701E-05 0.161E-02 1.47 1.0 T 4 -156.1962317 -0.373368E-07 0.983E-03 1.47 1.0 T 5 -156.1962324 -0.688281E-06 0.181E-03 1.47 5.6 T 6 -156.1962324 -0.438542E-07 0.843E-04 1.47 12.0 T 7 -156.1962325 -0.156766E-08 0.597E-04 1.47 17.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -154.1654896 Eh change 0.1726104E-05 Eh gradient norm : 0.0027748 Eh/α predicted 0.3446349E-05 ( 99.66%) displ. norm : 0.0322793 α lambda -0.2448505E-04 maximum displ.: 0.0110957 α in ANC's #11, #4, #22, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -156.1965058 -0.156197E+03 0.762E-03 1.47 0.0 T 2 -156.1965058 -0.259748E-07 0.559E-03 1.47 1.8 T 3 -156.1965058 0.183055E-07 0.518E-03 1.47 2.0 T 4 -156.1965058 -0.479615E-07 0.169E-03 1.47 6.0 T 5 -156.1965059 -0.305714E-07 0.649E-04 1.47 15.6 T 6 -156.1965059 -0.280372E-08 0.148E-04 1.47 68.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.048 sec * total energy : -154.1655076 Eh change -0.1806726E-04 Eh gradient norm : 0.0013772 Eh/α predicted -0.1225680E-04 ( -32.16%) displ. norm : 0.0903045 α lambda -0.2280539E-04 maximum displ.: 0.0388330 α in ANC's #11, #4, #22, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -156.1983620 -0.156198E+03 0.164E-02 1.47 0.0 T 2 -156.1983622 -0.156406E-06 0.122E-02 1.47 1.0 T 3 -156.1983621 0.963085E-07 0.112E-02 1.47 1.0 T 4 -156.1983623 -0.239642E-06 0.560E-03 1.47 1.8 T 5 -156.1983626 -0.278198E-06 0.167E-03 1.47 6.1 T 6 -156.1983626 -0.201672E-07 0.312E-04 1.47 32.5 T 7 -156.1983626 -0.186702E-09 0.272E-04 1.47 37.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -154.1655244 Eh change -0.1672060E-04 Eh gradient norm : 0.0015881 Eh/α predicted -0.1144653E-04 ( -31.54%) displ. norm : 0.0605738 α lambda -0.8937444E-05 maximum displ.: 0.0328418 α in ANC's #11, #3, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -156.1982947 -0.156198E+03 0.104E-02 1.47 0.0 T 2 -156.1982947 -0.388343E-08 0.742E-03 1.47 1.4 T 3 -156.1982945 0.223025E-06 0.831E-03 1.47 1.2 T 4 -156.1982948 -0.328668E-06 0.250E-03 1.47 4.1 T 5 -156.1982949 -0.572283E-07 0.849E-04 1.47 12.0 T 6 -156.1982949 -0.453912E-08 0.228E-04 1.47 44.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -154.1655355 Eh change -0.1110697E-04 Eh gradient norm : 0.0011345 Eh/α predicted -0.4480692E-05 ( -59.66%) displ. norm : 0.1336134 α lambda -0.1721366E-04 maximum displ.: 0.0704057 α in ANC's #11, #3, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -156.1977320 -0.156198E+03 0.227E-02 1.47 0.0 T 2 -156.1977321 -0.112230E-06 0.158E-02 1.47 1.0 T 3 -156.1977311 0.102112E-05 0.181E-02 1.47 1.0 T 4 -156.1977325 -0.138494E-05 0.496E-03 1.47 2.0 T 5 -156.1977327 -0.235976E-06 0.182E-03 1.47 5.6 T 6 -156.1977327 -0.198885E-07 0.503E-04 1.47 20.2 T 7 -156.1977327 -0.285041E-09 0.521E-04 1.47 19.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -154.1655511 Eh change -0.1558526E-04 Eh gradient norm : 0.0009227 Eh/α predicted -0.8675901E-05 ( -44.33%) displ. norm : 0.1143795 α lambda -0.8238219E-05 maximum displ.: 0.0621247 α in ANC's #3, #11, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -156.1975900 -0.156198E+03 0.171E-02 1.47 0.0 T 2 -156.1975900 0.175273E-07 0.127E-02 1.47 1.0 T 3 -156.1975897 0.296782E-06 0.129E-02 1.47 1.0 T 4 -156.1975903 -0.604764E-06 0.355E-03 1.47 2.9 T 5 -156.1975904 -0.109072E-06 0.108E-03 1.47 9.4 T 6 -156.1975905 -0.829317E-08 0.420E-04 1.47 24.2 T 7 -156.1975905 -0.185395E-09 0.391E-04 1.47 26.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -154.1655605 Eh change -0.9423034E-05 Eh gradient norm : 0.0008002 Eh/α predicted -0.4145990E-05 ( -56.00%) displ. norm : 0.1419935 α lambda -0.9546237E-05 maximum displ.: 0.0785747 α in ANC's #3, #11, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -156.1975990 -0.156198E+03 0.192E-02 1.47 0.0 T 2 -156.1975990 0.340770E-07 0.143E-02 1.47 1.0 T 3 -156.1975987 0.315461E-06 0.143E-02 1.47 1.0 T 4 -156.1975994 -0.686766E-06 0.468E-03 1.47 2.2 T 5 -156.1975995 -0.143836E-06 0.787E-04 1.47 12.9 T 6 -156.1975995 -0.739257E-08 0.518E-04 1.47 19.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.048 sec * total energy : -154.1655725 Eh change -0.1207010E-04 Eh gradient norm : 0.0007110 Eh/α predicted -0.4817156E-05 ( -60.09%) displ. norm : 0.2166162 α lambda -0.1488543E-04 maximum displ.: 0.1184131 α in ANC's #3, #2, #11, ... * RMSD in coord.: 0.4241568 α energy gain -0.1447878E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0033657442135670E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010158 0.010269 0.010321 0.010452 0.010544 0.010673 0.010814 0.010849 0.011227 0.011379 0.011520 Highest eigenvalues 2.267384 2.272538 2.275900 2.299286 2.314487 2.315179 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -156.1977223 -0.156198E+03 0.275E-02 1.47 0.0 T 2 -156.1977223 -0.618806E-07 0.200E-02 1.47 1.0 T 3 -156.1977217 0.681098E-06 0.202E-02 1.47 1.0 T 4 -156.1977229 -0.119664E-05 0.743E-03 1.47 1.4 T 5 -156.1977232 -0.349432E-06 0.103E-03 1.47 9.9 T 6 -156.1977232 -0.142630E-07 0.699E-04 1.47 14.5 T 7 -156.1977232 -0.157132E-08 0.620E-04 1.47 16.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.048 sec * total energy : -154.1655897 Eh change -0.1714490E-04 Eh gradient norm : 0.0006907 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0235168 α lambda -0.5240130E-06 maximum displ.: 0.0099894 α in ANC's #2, #1, #11, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -156.1978893 -0.156198E+03 0.486E-03 1.47 0.0 T 2 -156.1978893 0.364496E-07 0.436E-03 1.47 2.3 T 3 -156.1978894 -0.698808E-07 0.339E-03 1.47 3.0 T 4 -156.1978894 -0.306325E-07 0.175E-03 1.47 5.8 T 5 -156.1978894 -0.203808E-07 0.636E-04 1.47 16.0 T 6 -156.1978894 -0.384131E-08 0.166E-04 1.47 61.0 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.048 sec * total energy : -154.1655938 Eh change -0.4079406E-05 Eh gradient norm : 0.0004313 Eh/α predicted -0.2144785E-05 ( -47.42%) displ. norm : 0.0583561 α lambda -0.6776196E-05 maximum displ.: 0.0256037 α in ANC's #2, #1, #11, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0300866 Eh -18.8796 kcal/mol total RMSD : 1.1597840 a0 0.6137 Å total power (kW/mol): -1.7952827 (step) -10.2821 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.683 sec optimizer setup ... 0 min, 0.001 sec ( 0.017%) model hessian ... 0 min, 0.448 sec ( 5.836%) ANC generation ... 0 min, 0.028 sec ( 0.365%) coordinate transformation ... 0 min, 0.003 sec ( 0.039%) single point calculation ... 0 min, 7.089 sec ( 92.278%) optimization log ... 0 min, 0.022 sec ( 0.282%) hessian update ... 0 min, 0.004 sec ( 0.052%) rational function ... 0 min, 0.017 sec ( 0.220%) ================ final structure: ================ 97 xtb: 6.5.1 (b24c23e) N -3.50330250471148 2.95806108574023 4.13549656442316 Mo -4.05129077123052 1.41502224504741 5.11890406361241 N -5.03663296538638 1.72307840377251 6.71873682403637 C -4.53268899007429 2.42948185395463 7.88494898820376 C -3.27938749061782 3.18225892213032 7.45015971020766 N -2.57003075859285 2.34538300217035 6.47033516983178 C -1.65539790382665 3.16862447562371 5.66536492809614 C -2.47688652894944 3.88282684994597 4.59592711354492 C -1.82573002015826 1.27660924244406 7.15607242180586 C -1.53219895016909 0.17822535867894 6.13744114725496 N -2.67718333506996 0.10078484850496 5.24708780066023 H -1.81987161919810 4.17323087041577 3.76434657897456 H -2.92824663689520 4.80683329621891 4.98809481812329 H -0.93296477329381 2.51116642081995 5.17244851219188 H -1.10712929293951 3.88173049621205 6.29318223874706 H -1.37694405763587 -0.77757819967632 6.65719735924549 H -0.61581158472096 0.39198652374023 5.56598459497558 H -2.45691043751964 0.86466934421660 7.94967637771049 H -0.90370092616828 1.66334917514783 7.60671351298081 H -5.28055496505621 3.14107694488611 8.26137178775106 H -4.31865728446397 1.72034876122252 8.69911909373420 H -3.57894096858651 4.11526855949624 6.96148274658147 H -2.63627688738275 3.42472872283305 8.30492935702304 C -4.10589508739360 3.39689209338342 2.88906112410281 C -5.27067170316873 4.38151767067622 3.10084438638988 C -6.48481124442453 3.67892864091569 3.69333904881764 O -7.02065418411598 2.82442596282819 2.67732277822589 C -7.96542169759816 1.96952137428943 2.99701760993335 N -8.36255431476149 1.82450488522457 4.24482265317271 C -9.38721425083473 0.99405323800436 4.47582054293052 N -10.09692664589528 0.34428896609454 3.60622991365688 C -9.72829375552280 0.47117123375371 2.30710511888727 C -10.46267537036976 -0.15392190610393 1.27937687688675 C -10.04256240381596 0.01290416567311 -0.01512202685305 C -8.88698804126817 0.77212782210603 -0.26642297571310 N -8.19022885304080 1.36903015190456 0.66680169515242 C -8.60680970524782 1.24735275379382 1.93471195849118 C -2.55528108462672 -0.96310533985268 4.26399824994289 C -2.10548869370807 -0.38700479250738 2.90992659723338 C -2.38301506575286 -1.34171556227589 1.74843922370256 O -2.05060667385138 -0.73154614550808 0.50271365852900 C -2.91044174737630 0.10637000565711 -0.04570428377027 N -4.08767968678146 0.33771089828554 0.49874573774123 C -4.90849189724763 1.20040668850894 -0.12573713203644 N -4.67857084542933 1.84776074358782 -1.22548547534298 C -3.47792139277117 1.63916198794003 -1.82205749828495 C -3.13651380437810 2.30043068467184 -3.02005760591208 C -1.90598933997275 2.05486020997477 -3.57074989918906 C -1.03107249416050 1.16207415333233 -2.92383031623576 N -1.31817857518026 0.53352174787220 -1.81472944595969 C -2.52122806991817 0.75679140623857 -1.26424123395570 C -6.32066420099014 1.09373989198153 6.97169964313393 C -6.15589828975387 -0.38496511015691 7.38265003102090 C -7.31675782243032 -1.23158732082765 6.87783849234733 O -7.22089648733996 -1.25872297239087 5.44717170247041 C -8.17100818921720 -1.87085318068049 4.77198490775815 N -9.19973425385837 -2.40053180700860 5.39435783503119 C -10.10961797665876 -3.04889453483444 4.65533546913082 N -10.07403022792328 -3.27272291445309 3.37785926442214 C -9.02590926401673 -2.75103889954741 2.69767109941676 C -8.88489425296811 -2.95860077800722 1.30989980708646 C -7.81236978360968 -2.39374855681766 0.66891186272500 C -6.90717083993210 -1.61517751215016 1.40758942525035 N -7.00651884795605 -1.41402912926676 2.69837403670625 C -8.03273152820451 -1.98403758432868 3.34840839922755 H -3.35035901108627 3.87829352814847 2.25231670884666 H -4.49713482953805 2.52355733591982 2.35499242812312 H -4.97093078775026 5.19328744060544 3.76432617596668 H -5.55030393010316 4.80210464726429 2.13478224018750 H -7.25951016118879 4.39339749299410 3.99237684346361 H -6.20004742531545 3.06860717081213 4.57009918138767 H -9.67279756473847 0.88613509686786 5.51483285266202 H -11.33140944314906 -0.73910043136409 1.53913168485226 H -10.58043520471561 -0.43364649548886 -0.83607924303705 H -8.51845188323509 0.90388152089244 -1.27479157131947 H -1.84359083438233 -1.72704253801555 4.59834140585105 H -3.53795074704298 -1.43385609097761 4.13228583420367 H -1.04015019896628 -0.14814443100267 2.92492241865020 H -2.68098023887376 0.53383504209983 2.73589530516665 H -3.43889196188877 -1.63027366784061 1.74587857470194 H -1.74844178385924 -2.22853644374263 1.80073217645432 H -5.86810573881841 1.36378213273567 0.34987362456249 H -3.85032897263124 2.97600287495967 -3.46503624634718 H -1.59940985566829 2.53527471112901 -4.48636416296810 H -0.05205159874200 0.95670294590752 -3.33544179364548 H -6.90805007198681 1.12775352636891 6.04756750750924 H -6.87221996187802 1.63648770111553 7.74933878761005 H -5.23437057433321 -0.76404974350788 6.91786053742689 H -6.08979972448607 -0.49133732933377 8.46510357138037 H -8.28637273103483 -0.81483301754105 7.16790370407926 H -7.26037127875198 -2.25861773913799 7.25323283007033 H -10.95282124884359 -3.44673558564088 5.20442061394165 H -9.62124504244051 -3.55439216107320 0.79358304142994 H -7.65772583660786 -2.53241271468525 -0.38933087549369 H -6.06370128161419 -1.13302235228873 0.93102886594084 N -5.16385318459770 0.60609197567067 4.09018460812206 H -5.79488564534168 0.05705006477204 3.51366040439567 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9101 N1-C8=1.4563 N1-C24=1.4523 Mo2-N1=1.9101 Mo2-N3=1.9040 Mo2-N6=2.2104 Mo2-N11=1.9057 Mo2-N96=1.7177 N3-Mo2=1.9040 N3-C4=1.4536 N3-C52=1.4522 C4-N3=1.4536 C4-C5=1.5253 C4-H20=1.0988 C4-H21=1.1007 C5-C4=1.5253 C5-N6=1.4709 C5-H22=1.0950 C5-H23=1.0968 N6-Mo2=2.2104 N6-C5=1.4709 N6-C7=1.4705 N6-C9=1.4719 C7-N6=1.4705 C7-C8=1.5260 C7-H14=1.0941 C7-H15=1.0969 C8-N1=1.4563 C8-C7=1.5260 C8-H12=1.0989 C8-H13=1.1006 C9-N6=1.4719 C9-C10=1.5265 C9-H18=1.0945 C9-H19=1.0967 C10-C9=1.5265 C10-N11=1.4525 C10-H16=1.0990 C10-H17=1.1009 N11-Mo2=1.9057 N11-C10=1.4525 N11-C38=1.4537 H12-C8=1.0989 H13-C8=1.1006 H14-C7=1.0941 H15-C7=1.0969 H16-C10=1.0990 H17-C10=1.1009 H18-C9=1.0945 H19-C9=1.0967 H20-C4=1.0988 H21-C4=1.1007 H22-C5=1.0950 H23-C5=1.0968 C24-N1=1.4523 C24-C25=1.5398 C24-H66=1.0991 C24-H67=1.0959 C25-C24=1.5398 C25-C26=1.5228 C25-H68=1.0904 C25-H69=1.0901 C26-C25=1.5228 C26-O27=1.4316 C26-H70=1.0955 C26-H71=1.1056 O27-C26=1.4316 O27-C28=1.3136 C28-O27=1.3136 C28-N29=1.3175 C28-C37=1.4358 N29-C28=1.3175 N29-C30=1.3390 C30-N29=1.3390 C30-N31=1.2969 C30-H72=1.0829 N31-C30=1.2969 N31-C32=1.3564 C32-N31=1.3564 C32-C33=1.4094 C32-C37=1.4138 C33-C32=1.4094 C33-C34=1.3712 C33-H73=1.0792 C34-C33=1.3712 C34-C35=1.4053 C34-H74=1.0783 C35-C34=1.4053 C35-N36=1.3087 C35-H75=1.0817 N36-C35=1.3087 N36-C37=1.3401 C37-C28=1.4358 C37-C32=1.4138 C37-N36=1.3401 C38-N11=1.4537 C38-C39=1.5387 C38-H76=1.0963 C38-H77=1.0975 C39-C38=1.5387 C39-C40=1.5289 C39-H78=1.0919 C39-H79=1.0997 C40-C39=1.5289 C40-O41=1.4264 C40-H80=1.0946 C40-H81=1.0917 O41-C40=1.4264 O41-C42=1.3199 C42-O41=1.3199 C42-N43=1.3175 C42-C51=1.4350 N43-C42=1.3175 N43-C44=1.3446 C44-N43=1.3446 C44-N45=1.2967 C44-H82=1.0834 N45-C44=1.2967 N45-C46=1.3568 C46-N45=1.3568 C46-C47=1.4103 C46-C51=1.4160 C47-C46=1.4103 C47-C48=1.3703 C47-H83=1.0789 C48-C47=1.3703 C48-C49=1.4075 C48-H84=1.0785 C49-C48=1.4075 C49-N50=1.3068 C49-H85=1.0817 N50-C49=1.3068 N50-C51=1.3417 C51-C42=1.4350 C51-C46=1.4160 C51-N50=1.3417 C52-N3=1.4522 C52-C53=1.5436 C52-H86=1.0955 C52-H87=1.0970 C53-C52=1.5436 C53-C54=1.5229 C53-H88=1.0995 C53-H89=1.0897 C54-C53=1.5229 C54-O55=1.4341 C54-H90=1.0945 C54-H91=1.0949 O55-C54=1.4341 O55-C56=1.3165 C56-O55=1.3165 C56-N57=1.3138 C56-C65=1.4347 N57-C56=1.3138 N57-C58=1.3396 C58-N57=1.3396 C58-N59=1.2974 C58-H92=1.0820 N59-C58=1.2974 N59-C60=1.3540 C60-N59=1.3540 C60-C61=1.4103 C60-C65=1.4136 C61-C60=1.4103 C61-C62=1.3712 C61-H93=1.0788 C62-C61=1.3712 C62-C63=1.4040 C62-H94=1.0784 C63-C62=1.4040 C63-N64=1.3101 C63-H95=1.0821 N64-C63=1.3101 N64-C65=1.3419 C65-C56=1.4347 C65-C60=1.4136 C65-N64=1.3419 H66-C24=1.0991 H67-C24=1.0959 H68-C25=1.0904 H69-C25=1.0901 H70-C26=1.0955 H71-C26=1.1056 H72-C30=1.0829 H73-C33=1.0792 H74-C34=1.0783 H75-C35=1.0817 H76-C38=1.0963 H77-C38=1.0975 H78-C39=1.0919 H79-C39=1.0997 H80-C40=1.0946 H81-C40=1.0917 H82-C44=1.0834 H83-C47=1.0789 H84-C48=1.0785 H85-C49=1.0817 H86-C52=1.0955 H87-C52=1.0970 H88-C53=1.0995 H89-C53=1.0897 H90-C54=1.0945 H91-C54=1.0949 H92-C58=1.0820 H93-C61=1.0788 H94-C62=1.0784 H95-C63=1.0821 N96-Mo2=1.7177 N96-H97=1.0159 H97-N96=1.0159 C H Rav=1.0919 sigma=0.0079 Rmin=1.0783 Rmax=1.1056 42 C C Rav=1.4535 sigma=0.0621 Rmin=1.3703 Rmax=1.5436 24 N H Rav=1.0159 sigma=0.0000 Rmin=1.0159 Rmax=1.0159 1 N C Rav=1.3709 sigma=0.0650 Rmin=1.2967 Rmax=1.4719 27 O C Rav=1.3737 sigma=0.0571 Rmin=1.3136 Rmax=1.4341 6 Mo N Rav=1.9296 sigma=0.1584 Rmin=1.7177 Rmax=2.2104 5 selected bond angles (degree) -------------------- C8-N1-Mo2=123.53 C24-N1-Mo2=124.54 C24-N1-C8=111.83 N3-Mo2-N1=116.77 N6-Mo2-N1= 77.44 N6-Mo2-N3= 76.41 N11-Mo2-N1=112.64 N11-Mo2-N3=115.35 N11-Mo2-N6= 76.46 N96-Mo2-N1=104.95 N96-Mo2-N3=104.14 N96-Mo2-N6=176.78 N96-Mo2-N11=100.52 C4-N3-Mo2=124.98 C52-N3-Mo2=122.27 C52-N3-C4=112.17 C5-C4-N3=107.22 H20-C4-N3=110.71 H20-C4-C5=109.71 H21-C4-N3=110.35 H21-C4-C5=111.66 H21-C4-H20=107.23 N6-C5-C4=107.78 H22-C5-C4=108.84 H22-C5-N6=108.63 H23-C5-C4=111.64 H23-C5-N6=111.23 H23-C5-H22=108.65 C5-N6-Mo2=108.88 C7-N6-Mo2=108.53 C7-N6-C5=110.25 C9-N6-Mo2=108.55 C9-N6-C5=110.28 C9-N6-C7=110.31 C8-C7-N6=108.11 H14-C7-N6=108.72 H14-C7-C8=108.72 H15-C7-N6=111.19 H15-C7-C8=111.46 H15-C7-H14=108.57 C7-C8-N1=107.69 H12-C8-N1=110.49 H12-C8-C7=109.40 H13-C8-N1=110.90 H13-C8-C7=111.35 H13-C8-H12=107.04 C10-C9-N6=107.99 H18-C9-N6=108.63 H18-C9-C10=108.90 H19-C9-N6=111.13 H19-C9-C10=111.49 H19-C9-H18=108.64 N11-C10-C9=107.21 H16-C10-C9=109.72 H16-C10-N11=110.79 H17-C10-C9=111.51 H17-C10-N11=110.39 H17-C10-H16=107.26 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 70.17 N3-Mo2-N1-C24=254.04 N6-Mo2-N1-C8= 2.63 N6-Mo2-N1-C24=186.51 N11-Mo2-N1-C8=293.29 N11-Mo2-N1-C24=117.16 N96-Mo2-N1-C8=184.87 N96-Mo2-N1-C24= 8.74 C4-N3-Mo2-N1=297.45 C4-N3-Mo2-N6= 5.57 C4-N3-Mo2-N11= 73.18 C4-N3-Mo2-N96=182.30 C52-N3-Mo2-N1=126.88 C52-N3-Mo2-N6=195.00 C52-N3-Mo2-N11=262.60 C52-N3-Mo2-N96= 11.73 C5-C4-N3-Mo2= 15.37 C5-C4-N3-C52=186.77 H20-C4-N3-Mo2=135.02 H20-C4-N3-C52=306.42 H21-C4-N3-Mo2=253.57 H21-C4-N3-C52= 64.97 N6-C5-C4-N3=323.81 N6-C5-C4-H20=203.53 N6-C5-C4-H21= 84.80 H22-C5-C4-N3= 81.45 H22-C5-C4-H20=321.17 H22-C5-C4-H21=202.43 H23-C5-C4-N3=201.38 H23-C5-C4-H20= 81.10 H23-C5-C4-H21=322.36 C5-N6-Mo2-N1= 95.72 C5-N6-Mo2-N3=333.81 C5-N6-Mo2-N11=213.06 C5-N6-Mo2-N96=233.72 C7-N6-Mo2-N1=335.70 C7-N6-Mo2-N3=213.79 C7-N6-Mo2-N11= 93.03 C7-N6-Mo2-N96=113.69 C9-N6-Mo2-N1=215.80 C9-N6-Mo2-N3= 93.89 C9-N6-Mo2-N11=333.13 C9-N6-Mo2-N96=353.79 Mo2-N6-C5-C4= 40.72 Mo2-N6-C5-H22=282.95 Mo2-N6-C5-H23=163.41 C7-N6-C5-C4=159.67 C7-N6-C5-H22= 41.90 C7-N6-C5-H23=282.36 C9-N6-C5-C4=281.72 C9-N6-C5-H22=163.95 C9-N6-C5-H23= 44.41 C8-C7-N6-Mo2= 39.94 C8-C7-N6-C5=280.77 C8-C7-N6-C9=158.73 H14-C7-N6-Mo2=282.07 H14-C7-N6-C5=162.91 H14-C7-N6-C9= 40.87 H15-C7-N6-Mo2=162.60 H15-C7-N6-C5= 43.43 H15-C7-N6-C9=281.40 C7-C8-N1-Mo2= 18.69 C7-C8-N1-C24=195.25 H12-C8-N1-Mo2=138.11 H12-C8-N1-C24=314.68 H13-C8-N1-Mo2=256.63 H13-C8-N1-C24= 73.20 N1-C8-C7-N6=322.17 N1-C8-C7-H14= 80.03 N1-C8-C7-H15=199.67 H12-C8-C7-N6=202.06 H12-C8-C7-H14=319.92 H12-C8-C7-H15= 79.56 H13-C8-C7-N6= 83.95 H13-C8-C7-H14=201.81 H13-C8-C7-H15=321.45 C10-C9-N6-Mo2= 41.03 C10-C9-N6-C5=160.23 C10-C9-N6-C7=282.25 H18-C9-N6-Mo2=283.07 H18-C9-N6-C5= 42.27 H18-C9-N6-C7=164.29 H19-C9-N6-Mo2=163.60 H19-C9-N6-C5=282.80 H19-C9-N6-C7= 44.82 N11-C10-C9-N6=324.19 N11-C10-C9-H18= 81.98 N11-C10-C9-H19=201.84 H16-C10-C9-N6=203.82 H16-C10-C9-H18=321.61 H16-C10-C9-H19= 81.47 H17-C10-C9-N6= 85.13 H17-C10-C9-H18=202.92 H17-C10-C9-H19=322.77 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 265 : : # atomic orbitals 264 : : # shells 152 : : # electrons 280 : : 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 -156.1978894 -0.156198E+03 0.930E-05 1.47 0.0 T 2 -156.1978894 0.150266E-09 0.156E-04 1.47 65.2 T 3 -156.1978894 -0.236753E-09 0.337E-05 1.47 301.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7857195 -21.3805 ... ... ... ... 134 2.0000 -0.4265272 -11.6064 135 2.0000 -0.4196027 -11.4180 136 2.0000 -0.4180187 -11.3749 137 2.0000 -0.4108013 -11.1785 138 2.0000 -0.4084777 -11.1152 139 2.0000 -0.3967341 -10.7957 140 2.0000 -0.3930358 -10.6950 (HOMO) 141 -0.3390987 -9.2273 (LUMO) 142 -0.3364387 -9.1550 143 -0.3227507 -8.7825 144 -0.3066684 -8.3449 145 -0.3034719 -8.2579 ... ... ... 264 1.6548156 45.0298 ------------------------------------------------------------- HL-Gap 0.0539371 Eh 1.4677 eV Fermi-level -0.3660949 Eh -9.9619 eV SCC (total) 0 d, 0 h, 0 min, 0.104 sec SCC setup ... 0 min, 0.002 sec ( 2.316%) Dispersion ... 0 min, 0.002 sec ( 2.276%) classical contributions ... 0 min, 0.000 sec ( 0.198%) integral evaluation ... 0 min, 0.011 sec ( 11.014%) iterations ... 0 min, 0.038 sec ( 36.828%) molecular gradient ... 0 min, 0.048 sec ( 46.109%) printout ... 0 min, 0.001 sec ( 1.212%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.165593769801 Eh :: :: total w/o Gsasa/hb -154.123489130678 Eh :: :: gradient norm 0.000431563035 Eh/a0 :: :: HOMO-LUMO gap 1.467701929181 eV :: ::.................................................:: :: SCC energy -156.197889410019 Eh :: :: -> isotropic ES 0.259295782027 Eh :: :: -> anisotropic ES -0.005436301038 Eh :: :: -> anisotropic XC 0.111902527582 Eh :: :: -> dispersion -0.149446404321 Eh :: :: -> Gsolv -0.107002338472 Eh :: :: -> Gelec -0.064897699348 Eh :: :: -> Gsasa -0.046628518995 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.023802319750 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 : 0.00043 estimated CPU time 57.08 min estimated wall time 4.76 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 13.34 18.02 22.94 25.26 27.76 29.95 eigval : 34.55 38.58 45.63 47.63 52.49 65.17 eigval : 66.84 72.15 74.34 78.99 84.61 89.25 eigval : 98.18 109.03 110.79 128.38 138.83 144.95 eigval : 150.42 155.31 157.91 166.72 176.25 178.20 eigval : 192.03 203.66 213.46 218.44 220.96 229.66 eigval : 237.35 239.69 249.51 250.88 253.93 255.15 eigval : 266.59 278.09 282.69 290.32 291.77 294.86 eigval : 309.85 318.40 363.50 369.36 376.86 385.96 eigval : 388.49 390.46 394.15 401.74 425.44 427.07 eigval : 429.81 430.54 456.26 460.41 464.68 468.30 eigval : 481.99 491.76 498.76 499.38 509.39 513.73 eigval : 521.23 522.29 530.69 548.21 556.05 574.04 eigval : 575.50 578.61 593.60 607.57 610.20 612.27 eigval : 627.48 638.72 654.15 655.54 656.87 741.45 eigval : 747.50 761.48 762.36 763.68 778.48 781.92 eigval : 782.96 790.36 797.25 799.16 799.84 800.70 eigval : 805.37 812.04 824.35 825.41 825.53 863.88 eigval : 865.52 879.30 894.06 896.41 898.21 899.20 eigval : 905.47 906.06 910.63 916.07 916.66 921.32 eigval : 926.17 927.75 930.27 933.82 935.47 942.69 eigval : 952.67 987.00 991.02 993.00 1001.34 1024.02 eigval : 1029.75 1035.81 1040.57 1040.89 1055.13 1065.66 eigval : 1067.20 1070.30 1070.65 1072.20 1073.11 1075.53 eigval : 1078.31 1081.79 1088.32 1104.25 1107.36 1108.63 eigval : 1110.37 1113.01 1117.90 1119.39 1125.44 1127.98 eigval : 1128.88 1130.99 1133.50 1138.72 1148.19 1168.27 eigval : 1172.71 1175.47 1186.44 1195.12 1197.65 1202.26 eigval : 1204.87 1205.72 1211.26 1212.34 1219.24 1220.34 eigval : 1222.06 1228.36 1229.00 1238.73 1246.04 1254.98 eigval : 1257.01 1258.94 1264.51 1267.82 1269.29 1275.22 eigval : 1281.67 1282.35 1287.87 1293.98 1302.82 1309.75 eigval : 1314.01 1318.33 1321.09 1322.59 1323.62 1326.24 eigval : 1329.75 1331.67 1332.31 1334.17 1335.39 1342.81 eigval : 1344.72 1348.24 1363.80 1370.89 1372.13 1377.39 eigval : 1378.34 1379.69 1418.13 1418.76 1425.32 1433.70 eigval : 1434.86 1438.79 1439.35 1445.55 1449.57 1451.08 eigval : 1452.74 1458.11 1459.11 1459.85 1461.24 1467.29 eigval : 1474.89 1476.76 1485.68 1486.17 1486.65 1526.98 eigval : 1530.76 1535.04 1559.47 1563.05 1565.15 1582.59 eigval : 1583.54 1585.16 2801.75 2855.76 2858.40 2861.11 eigval : 2885.86 2887.99 2893.19 2895.35 2900.76 2901.61 eigval : 2904.35 2915.11 2924.31 2924.84 2925.78 2927.91 eigval : 2928.18 2931.96 2935.60 2938.70 2941.90 2950.18 eigval : 2954.30 2959.44 2963.78 2982.85 2985.86 3000.98 eigval : 3004.31 3009.41 3049.58 3052.12 3064.46 3068.82 eigval : 3069.34 3070.87 3096.15 3097.06 3099.35 3107.72 eigval : 3108.26 3109.75 3367.70 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7857195 -21.3805 ... ... ... ... 128 2.0000 -0.4467953 -12.1579 129 2.0000 -0.4425020 -12.0411 130 2.0000 -0.4409505 -11.9989 131 2.0000 -0.4407244 -11.9927 132 2.0000 -0.4334726 -11.7954 133 2.0000 -0.4317306 -11.7480 134 2.0000 -0.4265272 -11.6064 135 2.0000 -0.4196027 -11.4180 136 2.0000 -0.4180186 -11.3749 137 2.0000 -0.4108013 -11.1785 138 2.0000 -0.4084777 -11.1152 139 2.0000 -0.3967341 -10.7957 140 2.0000 -0.3930358 -10.6950 (HOMO) 141 -0.3390987 -9.2273 (LUMO) 142 -0.3364386 -9.1550 143 -0.3227507 -8.7825 144 -0.3066684 -8.3449 145 -0.3034719 -8.2579 146 -0.2981167 -8.1122 147 -0.2920084 -7.9460 148 -0.2915570 -7.9337 149 -0.2704085 -7.3582 150 -0.2672727 -7.2729 151 -0.2550170 -6.9394 ... ... ... 264 1.6548158 45.0298 ------------------------------------------------------------- HL-Gap 0.0539371 Eh 1.4677 eV Fermi-level -0.3660949 Eh -9.9619 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.244 26.354 7.624 2 42 Mo 5.007 0.604 357.522 38.890 3 7 N 2.678 -0.238 26.210 7.604 4 6 C 3.833 -0.004 20.626 6.462 5 6 C 3.826 -0.020 20.908 6.506 6 7 N 3.540 -0.143 24.075 7.287 7 6 C 3.828 -0.020 20.912 6.507 8 6 C 3.840 -0.002 20.593 6.456 9 6 C 3.828 -0.021 20.934 6.510 10 6 C 3.831 -0.003 20.608 6.459 11 7 N 2.678 -0.233 26.105 7.588 12 1 H 0.923 0.073 2.055 2.242 13 1 H 0.923 0.069 2.101 2.267 14 1 H 0.924 0.091 1.873 2.140 15 1 H 0.924 0.089 1.886 2.148 16 1 H 0.923 0.079 1.986 2.204 17 1 H 0.923 0.072 2.067 2.248 18 1 H 0.924 0.093 1.847 2.125 19 1 H 0.924 0.091 1.874 2.141 20 1 H 0.923 0.076 2.017 2.221 21 1 H 0.923 0.075 2.036 2.231 22 1 H 0.924 0.090 1.880 2.144 23 1 H 0.924 0.091 1.874 2.141 24 6 C 3.832 0.002 20.525 6.446 25 6 C 3.800 -0.085 22.115 6.696 26 6 C 3.697 0.062 19.700 6.348 27 8 O 1.706 -0.220 17.646 5.672 28 6 C 2.862 0.261 22.607 7.793 29 7 N 1.832 -0.323 29.234 8.012 30 6 C 2.904 0.164 24.458 8.109 31 7 N 1.834 -0.308 28.829 7.957 32 6 C 2.993 0.099 25.799 8.332 33 6 C 2.923 -0.034 28.856 8.809 34 6 C 2.913 -0.039 28.979 8.827 35 6 C 2.909 0.061 26.632 8.462 36 7 N 1.836 -0.250 27.353 7.751 37 6 C 2.971 0.066 26.514 8.446 38 6 C 3.862 -0.003 20.597 6.454 39 6 C 3.800 -0.079 22.003 6.679 40 6 C 3.699 0.058 19.760 6.358 41 8 O 1.705 -0.221 17.676 5.676 42 6 C 2.856 0.247 22.877 7.840 43 7 N 1.832 -0.331 29.434 8.040 44 6 C 2.894 0.141 24.919 8.185 45 7 N 1.834 -0.280 28.106 7.856 46 6 C 2.988 0.086 26.078 8.377 47 6 C 2.922 -0.025 28.634 8.775 48 6 C 2.912 -0.032 28.794 8.799 49 6 C 2.910 0.065 26.545 8.448 50 7 N 1.836 -0.226 26.770 7.667 51 6 C 2.972 0.048 26.927 8.512 52 6 C 3.856 -0.008 20.677 6.467 53 6 C 3.799 -0.080 22.034 6.683 54 6 C 3.700 0.059 19.733 6.353 55 8 O 1.705 -0.230 17.810 5.698 56 6 C 2.864 0.252 22.772 7.822 57 7 N 1.833 -0.316 29.027 7.984 58 6 C 2.904 0.158 24.579 8.129 59 7 N 1.835 -0.276 28.010 7.843 60 6 C 2.992 0.092 25.952 8.357 61 6 C 2.924 -0.031 28.764 8.795 62 6 C 2.912 -0.044 29.099 8.846 63 6 C 2.906 0.061 26.636 8.463 64 7 N 1.836 -0.271 27.873 7.824 65 6 C 2.968 0.071 26.407 8.429 66 1 H 0.923 0.061 2.190 2.315 67 1 H 0.924 0.068 2.112 2.272 68 1 H 0.924 0.091 1.866 2.136 69 1 H 0.925 0.089 1.891 2.150 70 1 H 0.924 0.080 1.979 2.200 71 1 H 0.923 0.091 1.871 2.139 72 1 H 0.925 0.047 2.358 2.401 73 1 H 0.926 0.072 2.059 2.244 74 1 H 0.926 0.083 1.951 2.184 75 1 H 0.925 0.069 2.093 2.262 76 1 H 0.924 0.076 2.021 2.223 77 1 H 0.924 0.070 2.087 2.259 78 1 H 0.924 0.086 1.916 2.165 79 1 H 0.923 0.076 2.023 2.224 80 1 H 0.924 0.059 2.215 2.327 81 1 H 0.924 0.094 1.840 2.121 82 1 H 0.925 0.064 2.150 2.293 83 1 H 0.926 0.076 2.023 2.224 84 1 H 0.926 0.074 2.039 2.233 85 1 H 0.925 0.066 2.126 2.280 86 1 H 0.924 0.074 2.039 2.233 87 1 H 0.924 0.069 2.092 2.262 88 1 H 0.923 0.096 1.826 2.113 89 1 H 0.925 0.095 1.835 2.118 90 1 H 0.924 0.070 2.083 2.257 91 1 H 0.924 0.079 1.986 2.204 92 1 H 0.925 0.061 2.183 2.311 93 1 H 0.926 0.084 1.939 2.178 94 1 H 0.926 0.072 2.060 2.245 95 1 H 0.925 0.056 2.242 2.341 96 7 N 1.717 -0.456 32.881 8.481 97 1 H 0.860 0.198 1.115 1.654 Mol. C6AA /au·bohr⁶ : 116386.411667 Mol. C8AA /au·bohr⁸ : 3089739.593063 Mol. α(0) /au : 534.214973 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 3.391 -- 2 Mo 1.140 24 C 1.000 8 C 0.990 2 42 Mo 7.244 -- 96 N 2.211 3 N 1.162 11 N 1.158 1 N 1.140 6 N 0.382 3 7 N 3.408 -- 2 Mo 1.162 52 C 0.999 4 C 0.992 4 6 C 3.977 -- 3 N 0.992 5 C 0.992 20 H 0.953 21 H 0.944 5 6 C 3.963 -- 4 C 0.992 6 N 0.967 23 H 0.961 22 H 0.946 6 7 N 3.442 -- 7 C 0.967 5 C 0.967 9 C 0.966 2 Mo 0.382 7 6 C 3.964 -- 8 C 0.991 6 N 0.967 15 H 0.962 14 H 0.947 8 6 C 3.978 -- 7 C 0.991 1 N 0.990 12 H 0.954 13 H 0.944 9 6 C 3.962 -- 10 C 0.991 6 N 0.966 19 H 0.962 18 H 0.946 10 6 C 3.977 -- 11 N 0.992 9 C 0.991 16 H 0.952 17 H 0.945 11 7 N 3.399 -- 2 Mo 1.158 38 C 0.997 10 C 0.992 12 1 H 0.994 -- 8 C 0.954 13 1 H 0.994 -- 8 C 0.944 14 1 H 0.991 -- 7 C 0.947 15 1 H 0.991 -- 7 C 0.962 16 1 H 0.993 -- 10 C 0.952 17 1 H 0.994 -- 10 C 0.945 18 1 H 0.991 -- 9 C 0.946 19 1 H 0.991 -- 9 C 0.962 20 1 H 0.993 -- 4 C 0.953 21 1 H 0.993 -- 4 C 0.944 22 1 H 0.991 -- 5 C 0.946 23 1 H 0.991 -- 5 C 0.961 24 6 C 3.982 -- 1 N 1.000 25 C 0.983 66 H 0.958 67 H 0.932 25 6 C 3.981 -- 26 C 1.006 24 C 0.983 69 H 0.967 68 H 0.961 26 6 C 3.907 -- 25 C 1.006 70 H 0.961 27 O 0.924 71 H 0.900 27 8 O 2.360 -- 28 C 1.189 26 C 0.924 28 6 C 3.939 -- 29 N 1.412 27 O 1.189 37 C 1.143 29 7 N 3.039 -- 28 C 1.412 30 C 1.313 30 6 C 3.965 -- 31 N 1.550 29 N 1.313 72 H 0.954 31 7 N 3.044 -- 30 C 1.550 32 C 1.240 32 6 C 3.980 -- 33 C 1.278 37 C 1.263 31 N 1.240 33 6 C 3.984 -- 34 C 1.546 32 C 1.278 73 H 0.964 36 N 0.106 34 6 C 3.984 -- 33 C 1.546 35 C 1.321 74 H 0.964 35 6 C 3.973 -- 36 N 1.524 34 C 1.321 75 H 0.960 36 7 N 3.066 -- 35 C 1.524 37 C 1.314 33 C 0.106 37 6 C 3.982 -- 36 N 1.314 32 C 1.263 28 C 1.143 38 6 C 3.980 -- 11 N 0.997 39 C 0.981 76 H 0.963 77 H 0.934 39 6 C 3.984 -- 40 C 0.995 38 C 0.981 78 H 0.969 79 H 0.923 40 6 C 3.916 -- 39 C 0.995 81 H 0.965 80 H 0.965 41 O 0.938 41 8 O 2.348 -- 42 C 1.174 40 C 0.938 42 6 C 3.938 -- 43 N 1.424 41 O 1.174 51 C 1.150 43 7 N 3.033 -- 42 C 1.424 44 C 1.300 44 6 C 3.962 -- 45 N 1.560 43 N 1.300 82 H 0.945 45 7 N 3.050 -- 44 C 1.560 46 C 1.243 46 6 C 3.980 -- 47 C 1.275 51 C 1.262 45 N 1.243 47 6 C 3.984 -- 48 C 1.553 46 C 1.275 83 H 0.964 50 N 0.106 48 6 C 3.985 -- 47 C 1.553 49 C 1.313 84 H 0.966 49 6 C 3.974 -- 50 N 1.536 48 C 1.313 85 H 0.961 50 7 N 3.065 -- 49 C 1.536 51 C 1.310 47 C 0.106 51 6 C 3.983 -- 50 N 1.310 46 C 1.262 42 C 1.150 52 6 C 3.979 -- 3 N 0.999 53 C 0.979 87 H 0.962 86 H 0.929 53 6 C 3.982 -- 54 C 1.008 52 C 0.979 89 H 0.969 88 H 0.928 54 6 C 3.905 -- 53 C 1.008 90 H 0.963 91 H 0.962 55 O 0.920 55 8 O 2.350 -- 56 C 1.180 54 C 0.920 56 6 C 3.942 -- 57 N 1.430 55 O 1.180 65 C 1.143 57 7 N 3.036 -- 56 C 1.430 58 C 1.310 58 6 C 3.962 -- 59 N 1.552 57 N 1.310 92 H 0.954 59 7 N 3.052 -- 58 C 1.552 60 C 1.249 60 6 C 3.981 -- 61 C 1.276 65 C 1.262 59 N 1.249 61 6 C 3.982 -- 62 C 1.545 60 C 1.276 93 H 0.962 64 N 0.106 62 6 C 3.986 -- 61 C 1.545 63 C 1.325 94 H 0.966 63 6 C 3.975 -- 64 N 1.518 62 C 1.325 95 H 0.957 64 7 N 3.073 -- 63 C 1.518 65 C 1.309 61 C 0.106 65 6 C 3.982 -- 64 N 1.309 60 C 1.262 56 C 1.143 66 1 H 0.996 -- 24 C 0.958 67 1 H 0.994 -- 24 C 0.932 68 1 H 0.990 -- 25 C 0.961 69 1 H 0.991 -- 25 C 0.967 70 1 H 0.992 -- 26 C 0.961 71 1 H 0.990 -- 26 C 0.900 72 1 H 0.997 -- 30 C 0.954 73 1 H 0.994 -- 33 C 0.964 74 1 H 0.993 -- 34 C 0.964 75 1 H 0.995 -- 35 C 0.960 76 1 H 0.994 -- 38 C 0.963 77 1 H 0.994 -- 38 C 0.934 78 1 H 0.992 -- 39 C 0.969 79 1 H 0.993 -- 39 C 0.923 80 1 H 0.996 -- 40 C 0.965 81 1 H 0.989 -- 40 C 0.965 82 1 H 0.995 -- 44 C 0.945 83 1 H 0.994 -- 47 C 0.964 84 1 H 0.994 -- 48 C 0.966 85 1 H 0.995 -- 49 C 0.961 86 1 H 0.993 -- 52 C 0.929 87 1 H 0.995 -- 52 C 0.962 88 1 H 0.990 -- 53 C 0.928 89 1 H 0.990 -- 53 C 0.969 90 1 H 0.994 -- 54 C 0.963 91 1 H 0.992 -- 54 C 0.962 92 1 H 0.996 -- 58 C 0.954 93 1 H 0.992 -- 61 C 0.962 94 1 H 0.994 -- 62 C 0.966 95 1 H 0.996 -- 63 C 0.957 96 7 N 3.399 -- 2 Mo 2.211 97 H 0.895 97 1 H 0.959 -- 96 N 0.895 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -4.556 4.284 11.118 full: -4.935 4.194 10.438 31.222 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -81.904 -36.485 -60.005 -79.888 67.506 141.908 q+dip: -69.465 -32.894 -64.718 -70.370 67.963 134.183 full: -71.565 -35.784 -59.796 -68.268 69.240 131.361 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 815.7797929 center of mass at/Å : -5.4310829 0.6534678 3.1683218 moments of inertia/u·Å² : 0.8668788E+04 0.9275697E+04 0.1388583E+05 rotational constants/cm⁻¹ : 0.1944635E-02 0.1817398E-02 0.1214017E-02 * 103 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9100657 (max) 2 42 Mo 3 7 N 1.9040124 3 7 N 4 6 C 1.4536219 4 6 C 5 6 C 1.5252803 5 6 C 6 7 N 1.4709197 6 7 N 7 6 C 1.4704616 1 7 N 8 6 C 1.4562686 7 6 C 8 6 C 1.5259837 6 7 N 9 6 C 1.4719025 9 6 C 10 6 C 1.5265051 2 42 Mo 11 7 N 1.9057342 10 6 C 11 7 N 1.4524861 8 6 C 12 1 H 1.0988765 8 6 C 13 1 H 1.1005951 7 6 C 14 1 H 1.0941332 7 6 C 15 1 H 1.0969382 10 6 C 16 1 H 1.0990047 10 6 C 17 1 H 1.1009189 9 6 C 18 1 H 1.0944819 9 6 C 19 1 H 1.0967147 4 6 C 20 1 H 1.0988018 4 6 C 21 1 H 1.1007055 5 6 C 22 1 H 1.0950090 5 6 C 23 1 H 1.0968201 1 7 N 24 6 C 1.4523402 24 6 C 25 6 C 1.5398197 25 6 C 26 6 C 1.5227661 26 6 C 27 8 O 1.4316396 27 8 O 28 6 C 1.3136410 28 6 C 29 7 N 1.3174831 29 7 N 30 6 C 1.3390065 30 6 C 31 7 N 1.2969478 31 7 N 32 6 C 1.3563609 32 6 C 33 6 C 1.4093557 33 6 C 34 6 C 1.3711505 34 6 C 35 6 C 1.4053203 35 6 C 36 7 N 1.3086919 28 6 C 37 6 C 1.4357576 32 6 C 37 6 C 1.4138109 36 7 N 37 6 C 1.3401275 11 7 N 38 6 C 1.4536808 38 6 C 39 6 C 1.5387383 39 6 C 40 6 C 1.5289038 40 6 C 41 8 O 1.4264062 41 8 O 42 6 C 1.3199176 42 6 C 43 7 N 1.3175105 43 7 N 44 6 C 1.3446025 44 6 C 45 7 N 1.2966795 45 7 N 46 6 C 1.3568239 46 6 C 47 6 C 1.4103333 47 6 C 48 6 C 1.3703130 48 6 C 49 6 C 1.4074984 49 6 C 50 7 N 1.3067567 42 6 C 51 6 C 1.4350498 46 6 C 51 6 C 1.4159800 50 7 N 51 6 C 1.3417209 3 7 N 52 6 C 1.4521686 52 6 C 53 6 C 1.5435663 53 6 C 54 6 C 1.5228917 54 6 C 55 8 O 1.4341316 55 8 O 56 6 C 1.3165459 56 6 C 57 7 N 1.3138437 57 7 N 58 6 C 1.3395585 58 6 C 59 7 N 1.2974249 59 7 N 60 6 C 1.3540192 60 6 C 61 6 C 1.4102754 61 6 C 62 6 C 1.3712158 62 6 C 63 6 C 1.4039953 63 6 C 64 7 N 1.3101358 56 6 C 65 6 C 1.4347479 60 6 C 65 6 C 1.4135602 64 7 N 65 6 C 1.3418521 24 6 C 66 1 H 1.0991023 24 6 C 67 1 H 1.0959068 25 6 C 68 1 H 1.0904233 25 6 C 69 1 H 1.0901210 26 6 C 70 1 H 1.0954670 26 6 C 71 1 H 1.1055728 30 6 C 72 1 H 1.0829363 33 6 C 73 1 H 1.0791689 34 6 C 74 1 H 1.0782790 (min) 35 6 C 75 1 H 1.0816586 38 6 C 76 1 H 1.0963068 38 6 C 77 1 H 1.0975401 39 6 C 78 1 H 1.0918908 39 6 C 79 1 H 1.0997380 40 6 C 80 1 H 1.0945997 40 6 C 81 1 H 1.0917277 44 6 C 82 1 H 1.0834002 47 6 C 83 1 H 1.0788587 48 6 C 84 1 H 1.0784891 49 6 C 85 1 H 1.0817040 52 6 C 86 1 H 1.0955362 52 6 C 87 1 H 1.0970469 53 6 C 88 1 H 1.0995217 53 6 C 89 1 H 1.0896742 54 6 C 90 1 H 1.0945206 54 6 C 91 1 H 1.0949393 58 6 C 92 1 H 1.0820185 61 6 C 93 1 H 1.0787785 62 6 C 94 1 H 1.0784342 63 6 C 95 1 H 1.0821389 2 42 Mo 96 7 N 1.7176809 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 42 1.0918690 1.1055728 1.0782790 6 C 6 C 24 1.4534508 1.5435663 1.3703130 6 C 7 N 27 1.3708665 1.4719025 1.2966795 6 C 8 O 6 1.3737137 1.4341316 1.3136410 7 N 42 Mo 4 1.8593733 1.9100657 1.7176809 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 13.34 18.02 22.94 25.26 27.76 29.95 eigval : 34.55 38.58 45.63 47.63 52.49 65.17 eigval : 66.84 72.15 74.34 78.99 84.61 89.25 eigval : 98.18 109.03 110.79 128.38 138.83 144.95 eigval : 150.42 155.31 157.91 166.72 176.25 178.20 eigval : 192.03 203.66 213.46 218.44 220.96 229.66 eigval : 237.35 239.69 249.51 250.88 253.93 255.15 eigval : 266.59 278.09 282.69 290.32 291.77 294.86 eigval : 309.85 318.40 363.50 369.36 376.86 385.96 eigval : 388.49 390.46 394.15 401.74 425.44 427.07 eigval : 429.81 430.54 456.26 460.41 464.68 468.30 eigval : 481.99 491.76 498.76 499.38 509.39 513.73 eigval : 521.23 522.29 530.69 548.21 556.05 574.04 eigval : 575.50 578.61 593.60 607.57 610.20 612.27 eigval : 627.48 638.72 654.15 655.54 656.87 741.45 eigval : 747.50 761.48 762.36 763.68 778.48 781.92 eigval : 782.96 790.36 797.25 799.16 799.84 800.70 eigval : 805.37 812.04 824.35 825.41 825.53 863.88 eigval : 865.52 879.30 894.06 896.41 898.21 899.20 eigval : 905.47 906.06 910.63 916.07 916.66 921.32 eigval : 926.17 927.75 930.27 933.82 935.47 942.69 eigval : 952.67 987.00 991.02 993.00 1001.34 1024.02 eigval : 1029.75 1035.81 1040.57 1040.89 1055.13 1065.66 eigval : 1067.20 1070.30 1070.65 1072.20 1073.11 1075.53 eigval : 1078.31 1081.79 1088.32 1104.25 1107.36 1108.63 eigval : 1110.37 1113.01 1117.90 1119.39 1125.44 1127.98 eigval : 1128.88 1130.99 1133.50 1138.72 1148.19 1168.27 eigval : 1172.71 1175.47 1186.44 1195.12 1197.65 1202.26 eigval : 1204.87 1205.72 1211.26 1212.34 1219.24 1220.34 eigval : 1222.06 1228.36 1229.00 1238.73 1246.04 1254.98 eigval : 1257.01 1258.94 1264.51 1267.82 1269.29 1275.22 eigval : 1281.67 1282.35 1287.87 1293.98 1302.82 1309.75 eigval : 1314.01 1318.33 1321.09 1322.59 1323.62 1326.24 eigval : 1329.75 1331.67 1332.31 1334.17 1335.39 1342.81 eigval : 1344.72 1348.24 1363.80 1370.89 1372.13 1377.39 eigval : 1378.34 1379.69 1418.13 1418.76 1425.32 1433.70 eigval : 1434.86 1438.79 1439.35 1445.55 1449.57 1451.08 eigval : 1452.74 1458.11 1459.11 1459.85 1461.24 1467.29 eigval : 1474.89 1476.76 1485.68 1486.17 1486.65 1526.98 eigval : 1530.76 1535.04 1559.47 1563.05 1565.15 1582.59 eigval : 1583.54 1585.16 2801.75 2855.76 2858.40 2861.11 eigval : 2885.86 2887.99 2893.19 2895.35 2900.76 2901.61 eigval : 2904.35 2915.11 2924.31 2924.84 2925.78 2927.91 eigval : 2928.18 2931.96 2935.60 2938.70 2941.90 2950.18 eigval : 2954.30 2959.44 2963.78 2982.85 2985.86 3000.98 eigval : 3004.31 3009.41 3049.58 3052.12 3064.46 3068.82 eigval : 3069.34 3070.87 3096.15 3097.06 3099.35 3107.72 eigval : 3108.26 3109.75 3367.70 reduced masses (amu) 1: 17.75 2: 20.20 3: 15.31 4: 12.79 5: 24.44 6: 20.37 7: 13.67 8: 14.52 9: 13.55 10: 11.81 11: 13.23 12: 15.35 13: 13.78 14: 15.19 15: 11.72 16: 13.97 17: 14.87 18: 16.70 19: 14.47 20: 14.97 21: 16.44 22: 13.57 23: 13.44 24: 14.75 25: 14.25 26: 15.69 27: 9.79 28: 13.86 29: 12.40 30: 16.77 31: 13.30 32: 11.88 33: 12.85 34: 12.57 35: 13.16 36: 11.79 37: 14.26 38: 12.19 39: 17.09 40: 14.04 41: 12.20 42: 14.66 43: 22.09 44: 13.13 45: 15.74 46: 11.10 47: 11.52 48: 11.88 49: 12.95 50: 12.49 51: 11.57 52: 11.70 53: 11.78 54: 15.97 55: 22.43 56: 23.78 57: 14.91 58: 13.40 59: 10.75 60: 14.06 61: 11.94 62: 10.53 63: 10.70 64: 11.37 65: 11.50 66: 10.22 67: 10.26 68: 10.16 69: 12.88 70: 11.12 71: 12.66 72: 11.58 73: 10.59 74: 12.48 75: 11.64 76: 11.62 77: 12.66 78: 11.63 79: 12.24 80: 12.31 81: 12.62 82: 16.29 83: 16.29 84: 11.20 85: 11.21 86: 11.29 87: 9.90 88: 11.70 89: 11.96 90: 11.66 91: 10.34 92: 10.33 93: 11.52 94: 11.56 95: 11.55 96: 4.39 97: 9.79 98: 12.19 99: 12.18 100: 12.26 101: 7.65 102: 7.33 103: 8.72 104: 4.20 105: 9.01 106: 4.27 107: 4.09 108: 6.15 109: 4.27 110: 6.26 111: 11.77 112: 11.73 113: 11.73 114: 4.86 115: 4.99 116: 5.29 117: 7.32 118: 10.48 119: 11.27 120: 5.56 121: 10.34 122: 5.59 123: 8.50 124: 4.28 125: 4.18 126: 3.94 127: 3.71 128: 3.70 129: 3.69 130: 4.31 131: 8.97 132: 9.46 133: 8.94 134: 9.65 135: 8.66 136: 10.60 137: 8.00 138: 22.23 139: 9.99 140: 8.31 141: 10.06 142: 7.56 143: 8.45 144: 7.91 145: 8.47 146: 7.11 147: 7.42 148: 7.61 149: 7.08 150: 7.79 151: 8.47 152: 8.67 153: 8.71 154: 9.12 155: 10.00 156: 9.60 157: 9.97 158: 9.70 159: 8.30 160: 9.45 161: 8.03 162: 5.73 163: 4.88 164: 5.23 165: 6.86 166: 7.26 167: 7.24 168: 3.05 169: 3.34 170: 3.63 171: 7.07 172: 5.20 173: 7.37 174: 6.03 175: 9.08 176: 9.51 177: 4.12 178: 4.60 179: 5.57 180: 5.46 181: 5.35 182: 5.43 183: 5.36 184: 3.15 185: 3.33 186: 3.10 187: 2.76 188: 3.71 189: 3.51 190: 6.59 191: 6.75 192: 5.61 193: 9.47 194: 9.74 195: 10.98 196: 4.11 197: 5.24 198: 5.34 199: 3.69 200: 4.32 201: 3.78 202: 4.10 203: 4.32 204: 8.30 205: 8.80 206: 7.54 207: 5.36 208: 4.25 209: 4.50 210: 4.09 211: 4.02 212: 3.71 213: 10.76 214: 11.40 215: 11.30 216: 11.35 217: 11.67 218: 11.57 219: 2.38 220: 5.07 221: 2.40 222: 8.19 223: 5.78 224: 10.08 225: 8.36 226: 1.96 227: 2.04 228: 1.92 229: 1.97 230: 2.02 231: 1.96 232: 1.99 233: 2.06 234: 11.45 235: 11.71 236: 11.60 237: 1.87 238: 1.90 239: 1.91 240: 11.96 241: 11.97 242: 11.93 243: 12.29 244: 12.27 245: 12.30 246: 11.99 247: 11.97 248: 11.99 249: 1.74 250: 1.90 251: 1.88 252: 1.89 253: 1.72 254: 1.75 255: 1.72 256: 1.56 257: 1.55 258: 1.55 259: 1.73 260: 1.78 261: 1.69 262: 1.76 263: 1.77 264: 1.71 265: 1.77 266: 1.98 267: 1.69 268: 1.67 269: 1.70 270: 1.49 271: 1.70 272: 1.71 273: 1.72 274: 1.70 275: 1.83 276: 1.77 277: 1.78 278: 1.73 279: 1.81 280: 1.78 281: 1.79 282: 1.80 283: 1.80 284: 1.80 285: 1.81 286: 1.80 287: 1.80 288: 1.91 289: 1.90 290: 1.90 291: 1.98 IR intensities (km·mol⁻¹) 1: 1.43 2: 1.64 3: 0.46 4: 0.60 5: 2.40 6: 1.18 7: 0.29 8: 0.07 9: 0.42 10: 0.33 11: 0.36 12: 0.42 13: 0.62 14: 0.77 15: 0.35 16: 2.07 17: 0.41 18: 1.24 19: 3.17 20: 1.93 21: 1.80 22: 1.71 23: 2.94 24: 2.25 25: 1.09 26: 0.72 27: 1.48 28: 1.72 29: 4.13 30: 3.53 31: 0.82 32: 1.83 33: 3.13 34: 0.05 35: 1.28 36: 0.96 37: 1.26 38: 2.22 39: 0.57 40: 3.42 41: 1.64 42: 5.35 43: 1.61 44: 1.22 45: 0.23 46: 1.15 47: 1.23 48: 7.82 49: 1.25 50: 11.47 51: 6.01 52: 5.46 53: 3.40 54: 9.64 55: 4.63 56: 5.96 57: 18.87 58: 10.55 59: 11.85 60: 19.07 61: 6.05 62: 0.27 63: 6.83 64: 3.19 65: 12.17 66: 4.72 67: 8.33 68: 8.53 69: 21.92 70: 2.34 71: 3.68 72: 9.16 73: 18.34 74: 0.90 75: 8.38 76: 13.82 77: 0.82 78: 6.53 79: 5.65 80: 8.98 81: 14.84 82: 25.65 83: 39.86 84: 2.37 85: 2.94 86: 1.14 87: 2.72 88: 2.29 89: 11.91 90: 1.84 91: 0.59 92: 2.98 93: 78.53 94: 18.23 95: 36.86 96: 55.06 97: 46.63 98: 24.36 99: 4.68 100: 9.46 101: 59.04 102: 38.89 103: 17.05 104: 20.29 105: 37.92 106: 41.64 107: 24.72 108: 18.03 109: 4.49 110: 5.79 111: 15.89 112: 25.97 113: 16.15 114: 5.79 115: 6.31 116: 6.14 117: 0.43 118: 16.45 119: 30.56 120: 2.26 121: 14.07 122: 1.02 123: 2.70 124: 1.94 125: 0.78 126: 1.12 127: 1.08 128: 0.72 129: 0.03 130: 1.71 131: 60.08 132: 21.70 133: 2.83 134: 16.78 135: 22.76 136: 20.12 137: 10.01 138: 56.80 139: 7.35 140: 5.74 141: 10.67 142: 1.01 143: 7.72 144: 19.80 145: 13.14 146: 2.67 147: 8.49 148: 17.89 149: 2.47 150: 11.18 151: 19.62 152: 4.65 153: 8.88 154: 14.23 155: 31.85 156:214.64 157:112.63 158: 99.14 159: 32.51 160: 43.07 161: 50.00 162: 17.84 163: 18.78 164: 5.94 165: 49.77 166: 5.69 167: 12.03 168: 0.97 169: 3.22 170: 3.04 171: 14.97 172: 3.10 173: 2.97 174: 4.58 175: 3.03 176: 10.75 177: 9.52 178: 14.59 179: 10.32 180: 44.64 181: 1.22 182: 15.68 183: 9.49 184: 27.86 185: 1.29 186: 42.88 187: 3.94 188: 8.11 189: 12.54 190: 27.84 191: 9.40 192: 20.85 193: 35.51 194: 36.23 195: 31.16 196: 1.73 197: 14.23 198: 24.08 199: 6.40 200: 19.75 201: 3.37 202: 26.62 203: 5.13 204: 22.38 205: 29.51 206: 24.92 207: 36.74 208: 13.82 209: 18.54 210: 1.40 211: 0.74 212: 1.44 213:162.07 214:115.14 215: 94.88 216: 16.20 217: 86.21 218: 95.26 219: 44.76 220:141.44 221: 38.10 222:205.85 223:256.08 224:489.14 225:107.09 226: 12.25 227: 4.36 228: 3.59 229: 1.65 230: 13.44 231: 2.18 232: 10.83 233: 3.39 234:369.79 235:128.85 236:927.50 237: 9.00 238: 13.30 239: 8.21 240: 9.85 241: 24.02 242: 7.31 243:173.89 244: 97.53 245:119.54 246:106.33 247: 15.93 248: 81.51 249: 41.03 250: 12.77 251: 20.79 252: 16.44 253: 13.50 254: 72.34 255: 26.66 256: 36.69 257: 33.95 258: 44.41 259: 30.11 260: 50.52 261: 45.98 262: 7.62 263: 7.51 264: 11.57 265: 64.86 266: 12.83 267: 24.26 268: 4.78 269: 22.75 270: 27.60 271: 6.21 272: 6.71 273: 7.34 274: 10.06 275: 14.95 276: 12.13 277: 14.52 278: 10.46 279: 2.16 280: 21.97 281: 11.78 282: 11.97 283: 0.72 284: 7.24 285: 2.95 286: 4.63 287: 4.85 288: 10.69 289: 1.46 290: 7.90 291:268.80 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 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 285 : : # 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 13.34 -2.21795 ( 0.50%) -1.44800 ( 99.50%) -1.45188 2 18.02 -2.03984 ( 1.66%) -1.35892 ( 98.34%) -1.37021 3 22.94 -1.89679 ( 4.24%) -1.28734 ( 95.76%) -1.31320 4 25.26 -1.83983 ( 6.11%) -1.25883 ( 93.89%) -1.29435 5 27.76 -1.78392 ( 8.68%) -1.23084 ( 91.32%) -1.27884 6 29.95 -1.73909 ( 11.40%) -1.20839 ( 88.60%) -1.26890 7 34.55 -1.65460 ( 18.56%) -1.16606 ( 81.44%) -1.25674 8 38.58 -1.58940 ( 26.16%) -1.13338 ( 73.84%) -1.25269 9 45.63 -1.49019 ( 40.96%) -1.08361 ( 59.04%) -1.25016 10 47.63 -1.46498 ( 45.15%) -1.07095 ( 54.85%) -1.24886 11 52.49 -1.40769 ( 54.84%) -1.04216 ( 45.16%) -1.24261 12 65.17 -1.28034 ( 74.26%) -0.97806 ( 25.74%) -1.20255 13 66.84 -1.26546 ( 76.15%) -0.97056 ( 23.85%) -1.19513 14 72.15 -1.22056 ( 81.26%) -0.94790 ( 18.74%) -1.16946 15 74.34 -1.20306 ( 83.01%) -0.93906 ( 16.99%) -1.15821 16 78.99 -1.16752 ( 86.16%) -0.92109 ( 13.84%) -1.13343 17 84.61 -1.12730 ( 89.13%) -0.90071 ( 10.87%) -1.10267 18 89.25 -1.09615 ( 91.03%) -0.88491 ( 8.97%) -1.07721 19 98.18 -1.04058 ( 93.70%) -0.85665 ( 6.30%) -1.02899 20 109.03 -0.97977 ( 95.76%) -0.82561 ( 4.24%) -0.97324 21 110.79 -0.97048 ( 96.02%) -0.82085 ( 3.98%) -0.96452 22 128.38 -0.88555 ( 97.75%) -0.77720 ( 2.25%) -0.88311 23 138.83 -0.84078 ( 98.35%) -0.75403 ( 1.65%) -0.83934 24 144.95 -0.81617 ( 98.60%) -0.74123 ( 1.40%) -0.81513 25 150.42 -0.79514 ( 98.79%) -0.73026 ( 1.21%) -0.79435 26 155.31 -0.77701 ( 98.94%) -0.72078 ( 1.06%) -0.77641 27 157.91 -0.76765 ( 99.00%) -0.71587 ( 1.00%) -0.76714 28 166.72 -0.73707 ( 99.20%) -0.69979 ( 0.80%) -0.73677 29 176.25 -0.70595 ( 99.36%) -0.68332 ( 0.64%) -0.70581 30 178.20 -0.69980 ( 99.38%) -0.68005 ( 0.62%) -0.69968 31 192.03 -0.65835 ( 99.54%) -0.65791 ( 0.46%) -0.65835 32 203.66 -0.62605 ( 99.64%) -0.64050 ( 0.36%) -0.62610 33 213.46 -0.60044 ( 99.70%) -0.62657 ( 0.30%) -0.60052 34 218.44 -0.58796 ( 99.73%) -0.61975 ( 0.27%) -0.58804 35 220.96 -0.58175 ( 99.74%) -0.61635 ( 0.26%) -0.58185 36 229.66 -0.56101 ( 99.78%) -0.60491 ( 0.22%) -0.56111 37 237.35 -0.54343 ( 99.80%) -0.59515 ( 0.20%) -0.54353 38 239.69 -0.53821 ( 99.81%) -0.59224 ( 0.19%) -0.53832 39 249.51 -0.51700 ( 99.84%) -0.58034 ( 0.16%) -0.51710 40 250.88 -0.51412 ( 99.84%) -0.57872 ( 0.16%) -0.51422 41 253.93 -0.50780 ( 99.85%) -0.57515 ( 0.15%) -0.50790 42 255.15 -0.50528 ( 99.85%) -0.57373 ( 0.15%) -0.50539 43 266.59 -0.48248 ( 99.88%) -0.56074 ( 0.12%) -0.48257 44 278.09 -0.46076 ( 99.90%) -0.54822 ( 0.10%) -0.46085 45 282.69 -0.45240 ( 99.90%) -0.54336 ( 0.10%) -0.45249 46 290.32 -0.43890 ( 99.91%) -0.53547 ( 0.09%) -0.43899 47 291.77 -0.43640 ( 99.91%) -0.53400 ( 0.09%) -0.43648 48 294.86 -0.43110 ( 99.92%) -0.53087 ( 0.08%) -0.43118 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.143E+23 28720.492 174.424 180.115 ROT 0.807E+08 888.752 2.981 39.162 INT 0.116E+31 29609.245 177.405 219.276 TR 0.225E+29 1481.254 4.968 45.954 TOT 31090.4985 182.3732 265.2302 1109.7231 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.495459E-01 0.811242E+00 0.126019E+00 0.685222E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -153.480371580067 Eh :: ::.................................................:: :: total energy -154.165593770031 Eh :: :: zero point energy 0.761695747206 Eh :: :: G(RRHO) w/o ZPVE -0.076473557242 Eh :: :: G(RRHO) contrib. 0.685222189964 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -154.165593770031 Eh | | TOTAL ENTHALPY -153.354352159806 Eh | | TOTAL FREE ENERGY -153.480371580067 Eh | | GRADIENT NORM 0.000431475068 Eh/α | | HOMO-LUMO GAP 1.467703113745 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:04.441 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 32.154 sec * cpu-time: 0 d, 0 h, 6 min, 17.701 sec * ratio c/w: 11.747 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.267 sec * cpu-time: 0 d, 0 h, 0 min, 3.169 sec * ratio c/w: 11.856 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.820 sec * cpu-time: 0 d, 0 h, 1 min, 33.766 sec * ratio c/w: 11.991 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 23.806 sec * cpu-time: 0 d, 0 h, 4 min, 38.045 sec * ratio c/w: 11.680 speedup