----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:49:39.876 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 262 : : # atomic orbitals 261 : : # shells 167 : : # electrons 263 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -140.9466442 -0.140947E+03 0.203E-05 0.76 0.0 T 2 -140.9466442 0.136424E-11 0.273E-05 0.76 333.4 T 3 -140.9466442 -0.324007E-11 0.979E-06 0.76 928.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6610746 -17.9888 ... ... ... ... 126 2.0000 -0.3707381 -10.0883 127 2.0000 -0.3406187 -9.2687 128 2.0000 -0.3327570 -9.0548 129 2.0000 -0.3237865 -8.8107 130 2.0000 -0.3183695 -8.6633 131 2.0000 -0.3120711 -8.4919 132 1.0000 -0.2286520 -6.2219 (HOMO) 133 0.0000 -0.2008101 -5.4643 (LUMO) 134 -0.1761796 -4.7941 135 -0.1342177 -3.6523 136 -0.0621828 -1.6921 137 -0.0266572 -0.7254 ... ... ... 261 1.7825372 48.5053 ------------------------------------------------------------- HL-Gap 0.0278420 Eh 0.7576 eV Fermi-level -0.2425463 Eh -6.6000 eV SCC (total) 0 d, 0 h, 0 min, 0.115 sec SCC setup ... 0 min, 0.003 sec ( 2.776%) Dispersion ... 0 min, 0.002 sec ( 1.963%) classical contributions ... 0 min, 0.000 sec ( 0.416%) integral evaluation ... 0 min, 0.014 sec ( 12.215%) iterations ... 0 min, 0.031 sec ( 26.738%) molecular gradient ... 0 min, 0.063 sec ( 55.115%) printout ... 0 min, 0.001 sec ( 0.758%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -139.184588191137 Eh :: :: total w/o Gsasa/hb -139.147143893707 Eh :: :: gradient norm 0.081276324164 Eh/a0 :: :: HOMO-LUMO gap 0.757618028870 eV :: ::.................................................:: :: SCC energy -140.946644173205 Eh :: :: -> isotropic ES 0.100085415166 Eh :: :: -> anisotropic ES 0.048411314872 Eh :: :: -> anisotropic XC 0.083043470987 Eh :: :: -> dispersion -0.150923577462 Eh :: :: -> Gsolv -0.042317456875 Eh :: :: -> Gelec -0.004873159444 Eh :: :: -> Gsasa -0.041968177302 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.753505979719 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 363 : : ANC micro-cycles 20 : : degrees of freedom 357 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9833209424578535E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010012 0.010039 0.010135 0.010218 0.010318 0.010388 0.010478 0.010575 0.010583 0.010722 0.010868 Highest eigenvalues 1.356814 1.365513 1.391971 1.407854 1.416052 1.427794 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -140.9466442 -0.140947E+03 0.376E-06 0.76 0.0 T 2 -140.9466442 0.397904E-12 0.800E-06 0.76 1137.0 T 3 -140.9466442 -0.540012E-12 0.945E-07 0.76 9618.6 T SCC iter. ... 0 min, 0.027 sec gradient ... 0 min, 0.061 sec * total energy : -139.1845882 Eh change 0.5115908E-12 Eh gradient norm : 0.0812763 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3732205 α lambda -0.1472599E-01 maximum displ.: 0.1119168 α in ANC's #148, #63, #69, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -141.0266025 -0.141027E+03 0.165E-01 0.82 0.0 T 2 -141.0264767 0.125824E-03 0.231E-01 0.85 1.0 T 3 -141.0268163 -0.339651E-03 0.768E-02 0.83 1.0 T 4 -141.0268102 0.612310E-05 0.576E-02 0.83 1.0 T 5 -141.0268298 -0.195769E-04 0.189E-02 0.83 1.0 T 6 -141.0268326 -0.286989E-05 0.947E-03 0.83 1.0 T 7 -141.0268336 -0.985511E-06 0.411E-03 0.83 2.2 T 8 -141.0268337 -0.921696E-07 0.281E-03 0.83 3.2 T 9 -141.0268337 -0.110839E-07 0.105E-03 0.83 8.7 T 10 -141.0268338 -0.606634E-07 0.564E-04 0.83 16.1 T 11 -141.0268338 -0.798650E-08 0.381E-04 0.83 23.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.063 sec * total energy : -139.1944871 Eh change -0.9898910E-02 Eh gradient norm : 0.0343775 Eh/α predicted -0.8389721E-02 ( -15.25%) displ. norm : 0.3956977 α lambda -0.5090761E-02 maximum displ.: 0.1637072 α in ANC's #17, #16, #15, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -141.0722905 -0.141072E+03 0.115E-01 0.89 0.0 T 2 -141.0722445 0.459959E-04 0.167E-01 0.92 1.0 T 3 -141.0724179 -0.173431E-03 0.396E-02 0.90 1.0 T 4 -141.0724186 -0.639200E-06 0.284E-02 0.90 1.0 T 5 -141.0724211 -0.254207E-05 0.179E-02 0.90 1.0 T 6 -141.0724229 -0.177271E-05 0.348E-03 0.90 2.6 T 7 -141.0724230 -0.112874E-06 0.156E-03 0.90 5.8 T 8 -141.0724230 0.342084E-07 0.162E-03 0.90 5.6 T 9 -141.0724231 -0.839805E-07 0.697E-04 0.90 13.0 T 10 -141.0724231 -0.488569E-08 0.327E-04 0.90 27.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.064 sec * total energy : -139.1971845 Eh change -0.2697353E-02 Eh gradient norm : 0.0154472 Eh/α predicted -0.2943933E-02 ( 9.14%) displ. norm : 0.3976268 α lambda -0.2989435E-02 maximum displ.: 0.1382686 α in ANC's #52, #51, #54, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -141.0882769 -0.141088E+03 0.172E-01 0.92 0.0 T 2 -141.0879988 0.278139E-03 0.302E-01 0.95 1.0 T 3 -141.0885094 -0.510583E-03 0.522E-02 0.93 1.0 T 4 -141.0885026 0.679993E-05 0.519E-02 0.93 1.0 T 5 -141.0885173 -0.147194E-04 0.264E-02 0.93 1.0 T 6 -141.0885236 -0.633453E-05 0.493E-03 0.94 1.8 T 7 -141.0885237 -0.125191E-07 0.406E-03 0.94 2.2 T 8 -141.0885238 -0.153522E-06 0.173E-03 0.94 5.3 T 9 -141.0885238 -0.211352E-07 0.114E-03 0.94 8.0 T 10 -141.0885238 -0.804874E-08 0.657E-04 0.94 13.8 T 11 -141.0885238 -0.277151E-08 0.295E-04 0.94 30.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.064 sec * total energy : -139.1973076 Eh change -0.1231958E-03 Eh gradient norm : 0.0246695 Eh/α predicted -0.1731046E-02 (1305.12%) displ. norm : 0.1791890 α lambda -0.2287428E-02 maximum displ.: 0.0644672 α in ANC's #17, #16, #15, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -141.0742944 -0.141074E+03 0.721E-02 0.95 0.0 T 2 -141.0742599 0.345105E-04 0.126E-01 0.95 1.0 T 3 -141.0743509 -0.910161E-04 0.244E-02 0.95 1.0 T 4 -141.0743504 0.510023E-06 0.179E-02 0.95 1.0 T 5 -141.0743531 -0.273767E-05 0.180E-02 0.95 1.0 T 6 -141.0743548 -0.168556E-05 0.204E-03 0.95 4.4 T 7 -141.0743548 -0.179324E-08 0.171E-03 0.95 5.3 T 8 -141.0743548 -0.169198E-07 0.831E-04 0.95 10.9 T 9 -141.0743548 -0.436384E-08 0.401E-04 0.95 22.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.062 sec * total energy : -139.1987917 Eh change -0.1484048E-02 Eh gradient norm : 0.0101999 Eh/α predicted -0.1180440E-02 ( -20.46%) displ. norm : 0.2695087 α lambda -0.8591237E-03 maximum displ.: 0.1082757 α in ANC's #6, #16, #15, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -141.0671210 -0.141067E+03 0.467E-02 0.96 0.0 T 2 -141.0671060 0.150541E-04 0.740E-02 0.97 1.0 T 3 -141.0671430 -0.370181E-04 0.164E-02 0.97 1.0 T 4 -141.0671437 -0.681484E-06 0.121E-02 0.97 1.0 T 5 -141.0671433 0.357875E-06 0.108E-02 0.97 1.0 T 6 -141.0671444 -0.106389E-05 0.137E-03 0.97 6.6 T 7 -141.0671444 0.997230E-08 0.161E-03 0.97 5.7 T 8 -141.0671444 -0.183564E-07 0.365E-04 0.97 24.9 T 9 -141.0671444 -0.152141E-09 0.201E-04 0.97 45.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.062 sec * total energy : -139.1994027 Eh change -0.6109825E-03 Eh gradient norm : 0.0123364 Eh/α predicted -0.4607642E-03 ( -24.59%) displ. norm : 0.3588174 α lambda -0.7844600E-03 maximum displ.: 0.1712965 α in ANC's #6, #8, #16, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -141.0637581 -0.141064E+03 0.520E-02 0.97 0.0 T 2 -141.0637465 0.116104E-04 0.816E-02 0.98 1.0 T 3 -141.0637720 -0.254956E-04 0.159E-02 0.98 1.0 T 4 -141.0637701 0.188581E-05 0.150E-02 0.98 1.0 T 5 -141.0637727 -0.251191E-05 0.850E-03 0.98 1.1 T 6 -141.0637731 -0.481022E-06 0.112E-03 0.98 8.1 T 7 -141.0637731 -0.595264E-08 0.103E-03 0.98 8.8 T 8 -141.0637731 -0.602350E-08 0.401E-04 0.98 22.7 T 9 -141.0637731 -0.226208E-09 0.230E-04 0.98 39.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.064 sec * total energy : -139.1999915 Eh change -0.5888565E-03 Eh gradient norm : 0.0123792 Eh/α predicted -0.4427315E-03 ( -24.82%) displ. norm : 0.4099609 α lambda -0.6896956E-03 maximum displ.: 0.2105748 α in ANC's #6, #8, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -141.0657519 -0.141066E+03 0.524E-02 1.00 0.0 T 2 -141.0657228 0.290959E-04 0.891E-02 1.01 1.0 T 3 -141.0657650 -0.421680E-04 0.161E-02 1.00 1.0 T 4 -141.0657634 0.150587E-05 0.208E-02 1.00 1.0 T 5 -141.0657657 -0.221570E-05 0.312E-03 1.00 2.9 T 6 -141.0657657 -0.508799E-07 0.241E-03 1.00 3.8 T 7 -141.0657658 -0.417258E-07 0.103E-03 1.00 8.8 T 8 -141.0657658 -0.553143E-08 0.321E-04 1.00 28.3 T 9 -141.0657658 0.227533E-08 0.361E-04 1.00 25.2 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.064 sec * total energy : -139.2005217 Eh change -0.5301395E-03 Eh gradient norm : 0.0100442 Eh/α predicted -0.4028063E-03 ( -24.02%) displ. norm : 0.4164623 α lambda -0.5709676E-03 maximum displ.: 0.2313248 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -141.0715694 -0.141072E+03 0.497E-02 1.02 0.0 T 2 -141.0715262 0.432541E-04 0.970E-02 1.03 1.0 T 3 -141.0715857 -0.595559E-04 0.135E-02 1.02 1.0 T 4 -141.0715840 0.170152E-05 0.158E-02 1.02 1.0 T 5 -141.0715861 -0.204381E-05 0.407E-03 1.02 2.2 T 6 -141.0715862 -0.152276E-06 0.170E-03 1.02 5.4 T 7 -141.0715862 -0.238160E-07 0.108E-03 1.02 8.4 T 8 -141.0715862 -0.362806E-08 0.728E-04 1.02 12.5 T 9 -141.0715862 -0.321029E-08 0.346E-04 1.02 26.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.063 sec * total energy : -139.2009346 Eh change -0.4129238E-03 Eh gradient norm : 0.0036670 Eh/α predicted -0.3349989E-03 ( -18.87%) displ. norm : 0.4358054 α lambda -0.3551632E-03 maximum displ.: 0.2401760 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -141.0737127 -0.141074E+03 0.415E-02 1.05 0.0 T 2 -141.0736907 0.220303E-04 0.655E-02 1.06 1.0 T 3 -141.0737244 -0.337188E-04 0.160E-02 1.06 1.0 T 4 -141.0737220 0.238811E-05 0.193E-02 1.06 1.0 T 5 -141.0737250 -0.301364E-05 0.321E-03 1.06 2.8 T 6 -141.0737251 -0.436627E-07 0.171E-03 1.06 5.3 T 7 -141.0737251 -0.190404E-07 0.100E-03 1.06 9.1 T 8 -141.0737251 -0.749907E-08 0.759E-04 1.06 12.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.065 sec * total energy : -139.2011425 Eh change -0.2078704E-03 Eh gradient norm : 0.0066196 Eh/α predicted -0.2113094E-03 ( 1.65%) displ. norm : 0.2725674 α lambda -0.2567336E-03 maximum displ.: 0.1575092 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -141.0760306 -0.141076E+03 0.317E-02 1.06 0.0 T 2 -141.0760059 0.247521E-04 0.641E-02 1.06 1.0 T 3 -141.0760407 -0.347956E-04 0.868E-03 1.06 1.0 T 4 -141.0760400 0.687269E-06 0.869E-03 1.06 1.0 T 5 -141.0760407 -0.768875E-06 0.462E-03 1.06 2.0 T 6 -141.0760409 -0.209667E-06 0.928E-04 1.06 9.8 T 7 -141.0760410 -0.161071E-07 0.668E-04 1.06 13.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.063 sec * total energy : -139.2012905 Eh change -0.1480331E-03 Eh gradient norm : 0.0056354 Eh/α predicted -0.1379060E-03 ( -6.84%) displ. norm : 0.2047692 α lambda -0.1003499E-03 maximum displ.: 0.1170417 α in ANC's #6, #8, #2, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -141.0753269 -0.141075E+03 0.157E-02 1.07 0.0 T 2 -141.0753236 0.321412E-05 0.251E-02 1.07 1.0 T 3 -141.0753282 -0.458898E-05 0.610E-03 1.07 1.5 T 4 -141.0753277 0.496780E-06 0.459E-03 1.07 2.0 T 5 -141.0753283 -0.573202E-06 0.673E-04 1.07 13.5 T 6 -141.0753283 -0.367339E-08 0.458E-04 1.07 19.8 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.062 sec * total energy : -139.2013731 Eh change -0.8262691E-04 Eh gradient norm : 0.0039625 Eh/α predicted -0.5227962E-04 ( -36.73%) displ. norm : 0.2472262 α lambda -0.1439601E-03 maximum displ.: 0.1298383 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -141.0738614 -0.141074E+03 0.177E-02 1.08 0.0 T 2 -141.0738599 0.157514E-05 0.210E-02 1.08 1.0 T 3 -141.0738627 -0.281931E-05 0.966E-03 1.08 1.0 T 4 -141.0738626 0.816718E-07 0.270E-03 1.08 3.4 T 5 -141.0738628 -0.226055E-06 0.165E-03 1.08 5.5 T 6 -141.0738630 -0.193476E-06 0.494E-04 1.08 18.4 T 7 -141.0738630 0.287713E-09 0.613E-04 1.08 14.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.064 sec * total energy : -139.2014846 Eh change -0.1114797E-03 Eh gradient norm : 0.0025541 Eh/α predicted -0.7637990E-04 ( -31.49%) displ. norm : 0.2633012 α lambda -0.1205545E-03 maximum displ.: 0.1306164 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -141.0727830 -0.141073E+03 0.163E-02 1.09 0.0 T 2 -141.0727823 0.680854E-06 0.172E-02 1.09 1.0 T 3 -141.0727837 -0.145392E-05 0.103E-02 1.09 1.0 T 4 -141.0727839 -0.141330E-06 0.265E-03 1.09 3.4 T 5 -141.0727841 -0.173478E-06 0.176E-03 1.09 5.2 T 6 -141.0727842 -0.106026E-06 0.484E-04 1.09 18.8 T 7 -141.0727842 0.495027E-08 0.631E-04 1.09 14.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.064 sec * total energy : -139.2015739 Eh change -0.8928588E-04 Eh gradient norm : 0.0027447 Eh/α predicted -0.6445923E-04 ( -27.81%) displ. norm : 0.2279666 α lambda -0.8585130E-04 maximum displ.: 0.1103232 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -141.0726719 -0.141073E+03 0.129E-02 1.09 0.0 T 2 -141.0726714 0.469528E-06 0.138E-02 1.09 1.0 T 3 -141.0726723 -0.858662E-06 0.831E-03 1.09 1.1 T 4 -141.0726722 0.671990E-07 0.330E-03 1.09 2.8 T 5 -141.0726725 -0.269687E-06 0.146E-03 1.09 6.2 T 6 -141.0726725 -0.224218E-07 0.393E-04 1.09 23.1 T 7 -141.0726725 -0.582503E-09 0.300E-04 1.09 30.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.063 sec * total energy : -139.2016415 Eh change -0.6761287E-04 Eh gradient norm : 0.0025438 Eh/α predicted -0.4515726E-04 ( -33.21%) displ. norm : 0.2498769 α lambda -0.9392361E-04 maximum displ.: 0.1216357 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -141.0732684 -0.141073E+03 0.150E-02 1.10 0.0 T 2 -141.0732676 0.800942E-06 0.181E-02 1.10 1.0 T 3 -141.0732690 -0.136216E-05 0.816E-03 1.10 1.1 T 4 -141.0732689 0.108732E-06 0.454E-03 1.10 2.0 T 5 -141.0732691 -0.247321E-06 0.150E-03 1.10 6.1 T 6 -141.0732692 -0.311379E-07 0.384E-04 1.10 23.7 T 7 -141.0732692 0.409273E-09 0.246E-04 1.10 37.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.063 sec * total energy : -139.2017152 Eh change -0.7364697E-04 Eh gradient norm : 0.0018638 Eh/α predicted -0.4989467E-04 ( -32.25%) displ. norm : 0.4169151 α lambda -0.9524423E-04 maximum displ.: 0.2088928 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -141.0744451 -0.141074E+03 0.276E-02 1.10 0.0 T 2 -141.0744416 0.353387E-05 0.358E-02 1.10 1.0 T 3 -141.0744484 -0.674320E-05 0.138E-02 1.10 1.0 T 4 -141.0744481 0.286734E-06 0.989E-03 1.10 1.0 T 5 -141.0744487 -0.648024E-06 0.365E-03 1.10 2.5 T 6 -141.0744490 -0.268676E-06 0.776E-04 1.10 11.7 T 7 -141.0744490 -0.296495E-09 0.450E-04 1.10 20.2 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.063 sec * total energy : -139.2018080 Eh change -0.9287862E-04 Eh gradient norm : 0.0020347 Eh/α predicted -0.5130614E-04 ( -44.76%) displ. norm : 0.1765174 α lambda -0.5320992E-04 maximum displ.: 0.0894188 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -141.0749008 -0.141075E+03 0.116E-02 1.10 0.0 T 2 -141.0748994 0.135003E-05 0.162E-02 1.10 1.0 T 3 -141.0749021 -0.263675E-05 0.597E-03 1.10 1.5 T 4 -141.0749021 -0.235182E-07 0.335E-03 1.10 2.7 T 5 -141.0749021 -0.404378E-08 0.199E-03 1.10 4.6 T 6 -141.0749022 -0.129164E-06 0.459E-04 1.10 19.8 T 7 -141.0749022 -0.209312E-08 0.211E-04 1.10 43.0 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.064 sec * total energy : -139.2018544 Eh change -0.4632043E-04 Eh gradient norm : 0.0017952 Eh/α predicted -0.2743451E-04 ( -40.77%) displ. norm : 0.5274130 α lambda -0.1057079E-03 maximum displ.: 0.2645025 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -141.0750076 -0.141075E+03 0.357E-02 1.11 0.0 T 2 -141.0749939 0.136481E-04 0.499E-02 1.11 1.0 T 3 -141.0750199 -0.259771E-04 0.182E-02 1.10 1.0 T 4 -141.0750199 0.541507E-07 0.110E-02 1.11 1.0 T 5 -141.0750203 -0.412985E-06 0.636E-03 1.11 1.4 T 6 -141.0750213 -0.100828E-05 0.145E-03 1.11 6.3 T 7 -141.0750213 -0.155441E-07 0.673E-04 1.11 13.5 T 8 -141.0750213 -0.645912E-09 0.461E-04 1.11 19.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.063 sec * total energy : -139.2019475 Eh change -0.9318829E-04 Eh gradient norm : 0.0017361 Eh/α predicted -0.5938927E-04 ( -36.27%) displ. norm : 0.2111511 α lambda -0.3002432E-04 maximum displ.: 0.1150028 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -141.0747272 -0.141075E+03 0.125E-02 1.11 0.0 T 2 -141.0747259 0.131610E-05 0.143E-02 1.11 1.0 T 3 -141.0747279 -0.201758E-05 0.752E-03 1.11 1.2 T 4 -141.0747278 0.120419E-06 0.471E-03 1.11 1.9 T 5 -141.0747281 -0.311325E-06 0.153E-03 1.11 6.0 T 6 -141.0747282 -0.467003E-07 0.421E-04 1.11 21.6 T 7 -141.0747282 0.113772E-09 0.257E-04 1.11 35.3 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.062 sec * total energy : -139.2019856 Eh change -0.3810375E-04 Eh gradient norm : 0.0011878 Eh/α predicted -0.1531112E-04 ( -59.82%) displ. norm : 0.2850752 α lambda -0.5456528E-04 maximum displ.: 0.1523534 α in ANC's #2, #1, #7, ... * RMSD in coord.: 0.4177342 α energy gain -0.1739745E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9711567434849872E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010020 0.010049 0.010163 0.010228 0.010255 0.010413 0.010509 0.010595 0.010601 0.010671 0.010878 Highest eigenvalues 1.420009 1.446379 1.469426 1.479064 1.496191 1.518784 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -141.0744634 -0.141074E+03 0.206E-02 1.11 0.0 T 2 -141.0744611 0.222903E-05 0.219E-02 1.11 1.0 T 3 -141.0744647 -0.357358E-05 0.132E-02 1.11 1.0 T 4 -141.0744644 0.339875E-06 0.669E-03 1.11 1.4 T 5 -141.0744654 -0.100123E-05 0.206E-03 1.11 4.4 T 6 -141.0744654 -0.811322E-07 0.680E-04 1.11 13.4 T 7 -141.0744654 0.114966E-09 0.492E-04 1.11 18.5 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.063 sec * total energy : -139.2020473 Eh change -0.6160656E-04 Eh gradient norm : 0.0015455 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0518746 α lambda -0.1751698E-04 maximum displ.: 0.0231199 α in ANC's #7, #2, #18, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -141.0749759 -0.141075E+03 0.798E-03 1.11 0.0 T 2 -141.0749756 0.304347E-06 0.128E-02 1.11 1.0 T 3 -141.0749762 -0.600872E-06 0.268E-03 1.11 3.4 T 4 -141.0749762 0.298977E-07 0.248E-03 1.11 3.7 T 5 -141.0749762 -0.386149E-07 0.115E-03 1.11 7.9 T 6 -141.0749762 -0.127645E-07 0.145E-04 1.11 62.8 T 7 -141.0749762 0.239226E-09 0.131E-04 1.11 69.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.064 sec * total energy : -139.2020674 Eh change -0.2016031E-04 Eh gradient norm : 0.0007889 Eh/α predicted -0.8773636E-05 ( -56.48%) displ. norm : 0.2211470 α lambda -0.6053463E-04 maximum displ.: 0.0991509 α in ANC's #7, #2, #8, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -141.0760559 -0.141076E+03 0.282E-02 1.13 0.0 T 2 -141.0760556 0.252941E-06 0.376E-02 1.14 1.0 T 3 -141.0760613 -0.571136E-05 0.128E-02 1.14 1.0 T 4 -141.0760615 -0.227679E-06 0.677E-03 1.14 1.3 T 5 -141.0760617 -0.122748E-06 0.464E-03 1.14 2.0 T 6 -141.0760618 -0.151789E-06 0.661E-04 1.14 13.8 T 7 -141.0760618 -0.200694E-08 0.509E-04 1.14 17.9 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.064 sec * total energy : -139.2020726 Eh change -0.5235307E-05 Eh gradient norm : 0.0045769 Eh/α predicted -0.3092714E-04 ( 490.74%) displ. norm : 0.0470108 α lambda -0.6044984E-04 maximum displ.: 0.0225469 α in ANC's #2, #7, #8, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -141.0754206 -0.141075E+03 0.118E-02 1.12 0.0 T 2 -141.0754197 0.882955E-06 0.186E-02 1.12 1.0 T 3 -141.0754217 -0.197544E-05 0.469E-03 1.12 1.9 T 4 -141.0754216 0.390395E-07 0.275E-03 1.12 3.3 T 5 -141.0754217 -0.954813E-07 0.160E-03 1.12 5.7 T 6 -141.0754218 -0.390421E-07 0.378E-04 1.12 24.1 T 7 -141.0754218 0.247553E-10 0.236E-04 1.12 38.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.063 sec * total energy : -139.2021151 Eh change -0.4241511E-04 Eh gradient norm : 0.0025511 Eh/α predicted -0.3029196E-04 ( -28.58%) displ. norm : 0.0621446 α lambda -0.3190416E-04 maximum displ.: 0.0339682 α in ANC's #2, #7, #8, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -141.0747310 -0.141075E+03 0.800E-03 1.11 0.0 T 2 -141.0747308 0.220193E-06 0.105E-02 1.11 1.0 T 3 -141.0747315 -0.681767E-06 0.417E-03 1.11 2.2 T 4 -141.0747315 0.192243E-07 0.194E-03 1.11 4.7 T 5 -141.0747315 -0.578862E-07 0.962E-04 1.11 9.4 T 6 -141.0747316 -0.280203E-07 0.241E-04 1.11 37.7 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.063 sec * total energy : -139.2021365 Eh change -0.2139890E-04 Eh gradient norm : 0.0010541 Eh/α predicted -0.1601757E-04 ( -25.15%) displ. norm : 0.1143314 α lambda -0.1842272E-04 maximum displ.: 0.0643962 α in ANC's #2, #7, #8, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -141.0742053 -0.141074E+03 0.812E-03 1.11 0.0 T 2 -141.0742051 0.214427E-06 0.833E-03 1.10 1.1 T 3 -141.0742055 -0.444396E-06 0.490E-03 1.11 1.9 T 4 -141.0742055 -0.992617E-08 0.273E-03 1.11 3.3 T 5 -141.0742056 -0.852643E-07 0.960E-04 1.11 9.5 T 6 -141.0742056 -0.171858E-07 0.364E-04 1.11 25.0 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.063 sec * total energy : -139.2021574 Eh change -0.2098450E-04 Eh gradient norm : 0.0014470 Eh/α predicted -0.9268021E-05 ( -55.83%) displ. norm : 0.1724441 α lambda -0.2509653E-04 maximum displ.: 0.0973565 α in ANC's #2, #7, #8, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -141.0740229 -0.141074E+03 0.112E-02 1.10 0.0 T 2 -141.0740225 0.473921E-06 0.137E-02 1.10 1.0 T 3 -141.0740232 -0.757442E-06 0.574E-03 1.10 1.6 T 4 -141.0740232 0.688764E-07 0.228E-03 1.10 4.0 T 5 -141.0740233 -0.118841E-06 0.738E-04 1.10 12.3 T 6 -141.0740233 -0.515553E-08 0.371E-04 1.10 24.5 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.062 sec * total energy : -139.2021882 Eh change -0.3076338E-04 Eh gradient norm : 0.0016199 Eh/α predicted -0.1271465E-04 ( -58.67%) displ. norm : 0.2684738 α lambda -0.3032770E-04 maximum displ.: 0.1537728 α in ANC's #2, #7, #8, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -141.0739496 -0.141074E+03 0.158E-02 1.11 0.0 T 2 -141.0739492 0.413049E-06 0.144E-02 1.11 1.0 T 3 -141.0739497 -0.491099E-06 0.107E-02 1.11 1.0 T 4 -141.0739500 -0.276016E-06 0.324E-03 1.11 2.8 T 5 -141.0739501 -0.122216E-06 0.115E-03 1.11 7.9 T 6 -141.0739501 -0.151914E-07 0.381E-04 1.11 23.9 T 7 -141.0739501 0.562551E-09 0.205E-04 1.11 44.3 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.062 sec * total energy : -139.2022239 Eh change -0.3573739E-04 Eh gradient norm : 0.0013738 Eh/α predicted -0.1565059E-04 ( -56.21%) displ. norm : 0.2543591 α lambda -0.2313774E-04 maximum displ.: 0.1518187 α in ANC's #2, #7, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -141.0741519 -0.141074E+03 0.144E-02 1.11 0.0 T 2 -141.0741519 0.546274E-08 0.108E-02 1.11 1.0 T 3 -141.0741517 0.262058E-06 0.118E-02 1.11 1.0 T 4 -141.0741521 -0.454587E-06 0.231E-03 1.11 3.9 T 5 -141.0741522 -0.448489E-07 0.889E-04 1.11 10.2 T 6 -141.0741522 -0.544216E-08 0.282E-04 1.11 32.2 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.062 sec * total energy : -139.2022517 Eh change -0.2776629E-04 Eh gradient norm : 0.0009864 Eh/α predicted -0.1190459E-04 ( -57.13%) displ. norm : 0.1920038 α lambda -0.1804060E-04 maximum displ.: 0.1218304 α in ANC's #2, #7, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -141.0745762 -0.141075E+03 0.120E-02 1.11 0.0 T 2 -141.0745758 0.324009E-06 0.132E-02 1.11 1.0 T 3 -141.0745763 -0.429543E-06 0.713E-03 1.11 1.3 T 4 -141.0745763 -0.424691E-07 0.246E-03 1.11 3.7 T 5 -141.0745764 -0.605413E-07 0.682E-04 1.11 13.3 T 6 -141.0745764 -0.407709E-08 0.258E-04 1.11 35.2 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.063 sec * total energy : -139.2022744 Eh change -0.2268100E-04 Eh gradient norm : 0.0007739 Eh/α predicted -0.9169429E-05 ( -59.57%) displ. norm : 0.1636754 α lambda -0.1789841E-04 maximum displ.: 0.1097206 α in ANC's #2, #7, #6, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -141.0748616 -0.141075E+03 0.121E-02 1.11 0.0 T 2 -141.0748607 0.910771E-06 0.159E-02 1.11 1.0 T 3 -141.0748621 -0.144423E-05 0.605E-03 1.11 1.5 T 4 -141.0748620 0.153520E-06 0.394E-03 1.11 2.3 T 5 -141.0748622 -0.197264E-06 0.136E-03 1.11 6.7 T 6 -141.0748622 -0.341978E-07 0.341E-04 1.11 26.6 T 7 -141.0748622 0.697526E-09 0.220E-04 1.11 41.4 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.062 sec * total energy : -139.2022973 Eh change -0.2286506E-04 Eh gradient norm : 0.0007057 Eh/α predicted -0.9057842E-05 ( -60.39%) displ. norm : 0.1656027 α lambda -0.1864492E-04 maximum displ.: 0.1133349 α in ANC's #2, #6, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -141.0748510 -0.141075E+03 0.120E-02 1.11 0.0 T 2 -141.0748499 0.108988E-05 0.159E-02 1.11 1.0 T 3 -141.0748517 -0.177242E-05 0.600E-03 1.11 1.5 T 4 -141.0748516 0.138933E-06 0.411E-03 1.11 2.2 T 5 -141.0748517 -0.179692E-06 0.156E-03 1.11 5.8 T 6 -141.0748518 -0.446518E-07 0.350E-04 1.11 26.0 T 7 -141.0748518 0.434284E-09 0.225E-04 1.11 40.4 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.063 sec * total energy : -139.2023211 Eh change -0.2386828E-04 Eh gradient norm : 0.0006727 Eh/α predicted -0.9439764E-05 ( -60.45%) displ. norm : 0.1705457 α lambda -0.1815321E-04 maximum displ.: 0.1167057 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -141.0747649 -0.141075E+03 0.110E-02 1.12 0.0 T 2 -141.0747638 0.109061E-05 0.131E-02 1.12 1.0 T 3 -141.0747656 -0.177008E-05 0.629E-03 1.12 1.4 T 4 -141.0747655 0.875429E-07 0.409E-03 1.12 2.2 T 5 -141.0747657 -0.184434E-06 0.158E-03 1.12 5.7 T 6 -141.0747658 -0.501930E-07 0.355E-04 1.12 25.6 T 7 -141.0747658 0.193182E-09 0.233E-04 1.12 39.0 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.063 sec * total energy : -139.2023445 Eh change -0.2339978E-04 Eh gradient norm : 0.0007328 Eh/α predicted -0.9197797E-05 ( -60.69%) displ. norm : 0.1795615 α lambda -0.1822048E-04 maximum displ.: 0.1217262 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -141.0746215 -0.141075E+03 0.995E-03 1.12 0.0 T 2 -141.0746205 0.101632E-05 0.101E-02 1.12 1.0 T 3 -141.0746219 -0.143054E-05 0.707E-03 1.12 1.3 T 4 -141.0746219 -0.214481E-07 0.367E-03 1.12 2.5 T 5 -141.0746222 -0.281079E-06 0.146E-03 1.12 6.2 T 6 -141.0746223 -0.679274E-07 0.338E-04 1.12 26.9 T 7 -141.0746223 -0.553825E-09 0.242E-04 1.12 37.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.063 sec * total energy : -139.2023680 Eh change -0.2347144E-04 Eh gradient norm : 0.0007525 Eh/α predicted -0.9242049E-05 ( -60.62%) displ. norm : 0.1927704 α lambda -0.1856954E-04 maximum displ.: 0.1302203 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -141.0744997 -0.141074E+03 0.101E-02 1.12 0.0 T 2 -141.0744987 0.100308E-05 0.115E-02 1.12 1.0 T 3 -141.0745000 -0.136326E-05 0.650E-03 1.12 1.4 T 4 -141.0744998 0.246072E-06 0.306E-03 1.12 3.0 T 5 -141.0745002 -0.381538E-06 0.850E-04 1.12 10.7 T 6 -141.0745002 -0.617789E-07 0.288E-04 1.12 31.6 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.062 sec * total energy : -139.2023920 Eh change -0.2397519E-04 Eh gradient norm : 0.0007327 Eh/α predicted -0.9441492E-05 ( -60.62%) displ. norm : 0.1999441 α lambda -0.1795242E-04 maximum displ.: 0.1358174 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -141.0744386 -0.141074E+03 0.106E-02 1.12 0.0 T 2 -141.0744374 0.112649E-05 0.145E-02 1.12 1.0 T 3 -141.0744390 -0.158579E-05 0.545E-03 1.12 1.7 T 4 -141.0744388 0.205442E-06 0.292E-03 1.12 3.1 T 5 -141.0744391 -0.261232E-06 0.102E-03 1.12 8.9 T 6 -141.0744391 -0.226118E-07 0.318E-04 1.12 28.6 T 7 -141.0744391 -0.106496E-09 0.186E-04 1.12 48.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.063 sec * total energy : -139.2024152 Eh change -0.2324663E-04 Eh gradient norm : 0.0006357 Eh/α predicted -0.9136793E-05 ( -60.70%) displ. norm : 0.2027186 α lambda -0.1675526E-04 maximum displ.: 0.1393810 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -141.0743856 -0.141074E+03 0.115E-02 1.12 0.0 T 2 -141.0743843 0.127274E-05 0.164E-02 1.12 1.0 T 3 -141.0743861 -0.176528E-05 0.550E-03 1.12 1.7 T 4 -141.0743860 0.123258E-06 0.415E-03 1.12 2.2 T 5 -141.0743862 -0.191584E-06 0.749E-04 1.12 12.1 T 6 -141.0743862 -0.536329E-08 0.324E-04 1.12 28.1 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.063 sec * total energy : -139.2024369 Eh change -0.2167489E-04 Eh gradient norm : 0.0005765 Eh/α predicted -0.8532264E-05 ( -60.64%) displ. norm : 0.2029944 α lambda -0.1551264E-04 maximum displ.: 0.1406992 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -141.0744505 -0.141074E+03 0.114E-02 1.12 0.0 T 2 -141.0744495 0.994557E-06 0.157E-02 1.12 1.0 T 3 -141.0744510 -0.143113E-05 0.560E-03 1.12 1.6 T 4 -141.0744509 0.484545E-07 0.403E-03 1.12 2.3 T 5 -141.0744510 -0.125962E-06 0.606E-04 1.12 15.0 T 6 -141.0744511 -0.724418E-08 0.252E-04 1.12 36.1 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.064 sec * total energy : -139.2024567 Eh change -0.1985133E-04 Eh gradient norm : 0.0005484 Eh/α predicted -0.7899530E-05 ( -60.21%) displ. norm : 0.2049962 α lambda -0.1439226E-04 maximum displ.: 0.1422197 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -141.0744754 -0.141074E+03 0.116E-02 1.12 0.0 T 2 -141.0744744 0.969990E-06 0.148E-02 1.13 1.0 T 3 -141.0744758 -0.138059E-05 0.615E-03 1.12 1.5 T 4 -141.0744757 0.778885E-07 0.499E-03 1.12 1.8 T 5 -141.0744759 -0.189663E-06 0.725E-04 1.12 12.5 T 6 -141.0744759 -0.543005E-08 0.333E-04 1.12 27.3 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.063 sec * total energy : -139.2024751 Eh change -0.1839487E-04 Eh gradient norm : 0.0005126 Eh/α predicted -0.7332315E-05 ( -60.14%) displ. norm : 0.2030825 α lambda -0.1295413E-04 maximum displ.: 0.1402593 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -141.0745386 -0.141075E+03 0.104E-02 1.12 0.0 T 2 -141.0745382 0.423684E-06 0.109E-02 1.12 1.0 T 3 -141.0745388 -0.538838E-06 0.662E-03 1.12 1.4 T 4 -141.0745388 -0.664772E-07 0.359E-03 1.12 2.5 T 5 -141.0745389 -0.113205E-06 0.551E-04 1.12 16.5 T 6 -141.0745389 -0.316859E-08 0.252E-04 1.12 36.0 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.063 sec * total energy : -139.2024921 Eh change -0.1699174E-04 Eh gradient norm : 0.0005218 Eh/α predicted -0.6597263E-05 ( -61.17%) displ. norm : 0.2068340 α lambda -0.1234075E-04 maximum displ.: 0.1422039 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -141.0746188 -0.141075E+03 0.109E-02 1.13 0.0 T 2 -141.0746183 0.481371E-06 0.107E-02 1.13 1.0 T 3 -141.0746189 -0.604905E-06 0.744E-03 1.13 1.2 T 4 -141.0746190 -0.370076E-07 0.370E-03 1.13 2.5 T 5 -141.0746192 -0.216050E-06 0.941E-04 1.13 9.7 T 6 -141.0746192 -0.126787E-07 0.331E-04 1.13 27.5 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.063 sec * total energy : -139.2025087 Eh change -0.1660063E-04 Eh gradient norm : 0.0005443 Eh/α predicted -0.6291632E-05 ( -62.10%) displ. norm : 0.2184983 α lambda -0.1272735E-04 maximum displ.: 0.1495967 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -141.0746397 -0.141075E+03 0.116E-02 1.13 0.0 T 2 -141.0746392 0.451036E-06 0.112E-02 1.13 1.0 T 3 -141.0746398 -0.531516E-06 0.810E-03 1.13 1.1 T 4 -141.0746398 -0.166721E-07 0.322E-03 1.13 2.8 T 5 -141.0746400 -0.234610E-06 0.784E-04 1.13 11.6 T 6 -141.0746400 -0.169784E-07 0.311E-04 1.13 29.2 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.062 sec * total energy : -139.2025257 Eh change -0.1697815E-04 Eh gradient norm : 0.0005772 Eh/α predicted -0.6502482E-05 ( -61.70%) displ. norm : 0.2332211 α lambda -0.1287059E-04 maximum displ.: 0.1598530 α in ANC's #2, #3, #6, ... * RMSD in coord.: 0.3210867 α energy gain -0.5400667E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9667976267888165E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010016 0.010051 0.010167 0.010182 0.010247 0.010422 0.010503 0.010571 0.010587 0.010640 0.010858 Highest eigenvalues 1.417859 1.446720 1.466799 1.476635 1.494600 1.521862 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -141.0745940 -0.141075E+03 0.130E-02 1.13 0.0 T 2 -141.0745932 0.778475E-06 0.130E-02 1.13 1.0 T 3 -141.0745943 -0.110119E-05 0.886E-03 1.13 1.0 T 4 -141.0745943 0.508924E-07 0.414E-03 1.13 2.2 T 5 -141.0745946 -0.350033E-06 0.126E-03 1.13 7.2 T 6 -141.0745947 -0.527184E-07 0.374E-04 1.13 24.3 T 7 -141.0745947 0.154606E-08 0.290E-04 1.13 31.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.063 sec * total energy : -139.2025428 Eh change -0.1712616E-04 Eh gradient norm : 0.0004854 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0201433 α lambda -0.2727154E-05 maximum displ.: 0.0130878 α in ANC's #2, #16, #4, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -141.0747117 -0.141075E+03 0.306E-03 1.13 0.0 T 2 -141.0747116 0.669496E-07 0.509E-03 1.13 1.8 T 3 -141.0747118 -0.110639E-06 0.110E-03 1.13 8.3 T 4 -141.0747118 0.540433E-08 0.105E-03 1.13 8.7 T 5 -141.0747118 -0.595480E-08 0.339E-04 1.13 26.8 T 6 -141.0747118 -0.133619E-08 0.938E-05 1.13 96.9 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.063 sec * total energy : -139.2025459 Eh change -0.3038475E-05 Eh gradient norm : 0.0003939 Eh/α predicted -0.1368178E-05 ( -54.97%) displ. norm : 0.0637942 α lambda -0.7282599E-05 maximum displ.: 0.0400679 α in ANC's #2, #18, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0179577 Eh -11.2686 kcal/mol total RMSD : 0.6533769 a0 0.3458 Å total power (kW/mol): -1.0715432 (step) -6.6874 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.050 sec optimizer setup ... 0 min, 0.001 sec ( 0.010%) model hessian ... 0 min, 0.574 sec ( 8.135%) ANC generation ... 0 min, 0.033 sec ( 0.467%) coordinate transformation ... 0 min, 0.004 sec ( 0.062%) single point calculation ... 0 min, 6.311 sec ( 89.512%) optimization log ... 0 min, 0.066 sec ( 0.936%) hessian update ... 0 min, 0.004 sec ( 0.051%) rational function ... 0 min, 0.011 sec ( 0.157%) ================ final structure: ================ 121 xtb: 6.5.1 (b24c23e) N -3.37360279277771 -3.31126556730093 1.80485939105425 C -3.67082705657073 -4.13436229352749 0.64723748838679 C -3.23700304778723 -5.57990252714957 0.85908252252614 N -3.70651871554655 -6.06735784839439 2.14133608282596 C -5.13222860050596 -6.35382840661175 2.15618737900938 C -5.64865687332572 -6.08794750432029 3.56974063673446 N -5.27671760929107 -4.74793097371942 3.96856325776399 Mo -3.37522467255894 -4.17493291539305 3.64454092445613 N -2.43733195928638 -5.80840233983054 4.48224170052480 C -1.80550994567705 -6.64662336837319 3.49979288750694 C -2.90647813484090 -7.20403296914944 2.58661501041483 H -1.23616405461642 -7.47657957640706 3.93221991813193 H -1.10153450715980 -6.05534522197595 2.88610016783417 H -3.52864723542458 -7.87808799094129 3.17900017778504 H -2.49744227974728 -7.76914479924126 1.73585918735488 H -6.73399030305165 -6.24485208054377 3.57091983969200 H -5.21234355203627 -6.83199240428171 4.25878161279418 H -5.64102987135566 -5.66875097247534 1.47431184041918 H -5.34660943144617 -7.38648809351212 1.83486014188751 H -3.14929826631856 -3.78623401759388 -0.25452533030219 H -4.75057569174198 -4.10269592367841 0.41121522309554 H -2.14295562635757 -5.60579667314644 0.86841740775327 H -3.59440408792710 -6.21162474304516 0.02570571904825 C -3.85664956027521 -1.36249812431669 0.31163506816041 C -2.94324893245864 -1.96820197772235 1.40542940130925 C -3.01199977132265 -0.98592195310573 2.57874491035196 C -1.48574958866175 -2.00001729908113 0.86101318085827 C -0.47827008648571 -2.56380116328204 1.86181578020382 C 0.81254297668161 -3.06839500798262 1.20546688690427 C 0.62861444305600 -4.39375792468110 0.46742610873765 C 1.86949663064292 -4.72093433447726 -0.37314139692642 C 3.15180826381783 -4.21753003051158 0.30153762581429 C 2.99390585947842 -4.24208209238664 1.81786855992808 C 1.91214628068714 -3.24905029431335 2.26462380231689 C -5.80575395204259 -2.70398582036507 5.19964195822047 C -6.36030429508565 -3.99317613550288 4.58435832806958 C -7.04630484615242 -4.77067512200055 5.73424521200074 C -7.46764193587470 -3.62238674400082 3.55401957371881 C -6.97084106689369 -2.71163718425101 2.43443866568595 C -7.89363237509745 -2.62320907347038 1.20838995506813 C -9.32588981389018 -2.23876687450203 1.58227342400316 C -10.12732825160101 -1.86239442030654 0.32953603804992 C -9.71120823870485 -2.70832168343334 -0.88182914390277 C -9.20306542626057 -4.07181000221905 -0.42651033390483 C -7.90584133015526 -3.91621391453893 0.37592347037656 C -3.20363399045840 -5.40013816693896 6.75336055592772 C -2.31241082109537 -6.26234489290332 5.85540548088348 C -2.78791713668060 -7.72617470590605 6.04261175985230 C -0.84158526105584 -6.18552073340301 6.35910731298830 C -0.28789759296648 -4.76262005545263 6.37372014031100 C 1.24099494545079 -4.68743226299286 6.43580507751573 C 1.80352382341406 -5.32386815465613 7.70892650486459 C 3.32649065041889 -5.21857304222651 7.74896727609271 C 3.77230857459519 -3.76249571756415 7.65943064046661 C 3.21819532200585 -3.12032052272204 6.39155418837248 C 1.69652578279364 -3.22766977455486 6.36338323093809 H -4.89818423387811 -1.45518244089846 0.60997689852478 H -3.72807495138346 -1.83475251606071 -0.65902806882019 H -3.62572938766597 -0.30621507544231 0.19621553797177 H -2.59222064229488 -0.02626202263114 2.28407870586206 H -2.46000842468546 -1.37687200366066 3.42725365794090 H -4.04832461511265 -0.83666088353136 2.87860082642721 H -1.46583653493375 -2.60461524247077 -0.04820788696160 H -1.19746801944420 -0.98628904556160 0.57525675013790 H -0.95902178938247 -3.38350025755901 2.42663121655145 H -0.21813142305580 -1.78490699290722 2.58170634869627 H 1.13596055676804 -2.31554747581680 0.47754139496097 H -0.24723827523311 -4.35926347016621 -0.18257026173790 H 0.45814368912079 -5.17903928178963 1.20824870039789 H 1.92680602000733 -5.80174524241892 -0.52068124952192 H 1.77805713396417 -4.26168606477469 -1.35989502017618 H 3.36586471050782 -3.19448272031451 -0.01371578915052 H 3.99846464094054 -4.83704265880139 -0.00075581109472 H 2.72658956750442 -5.25477438965915 2.12661574036254 H 3.94290526652648 -3.99456286514435 2.29726973982418 H 1.45680815175827 -3.60651155927815 3.19062439853532 H 2.36540591662628 -2.27835815749370 2.47595480101229 H -5.16541939495248 -2.94734720179824 6.04519149044041 H -5.20358664103593 -2.16702816779623 4.46934886957069 H -6.62116238680953 -2.07034428619577 5.54197911748077 H -7.71163245139408 -4.10486682389175 6.27859614965727 H -6.29876774218758 -5.14799393180435 6.42748836680297 H -7.63660231411786 -5.60922461500484 5.37226562068732 H -8.28242814895099 -3.13588970004211 4.09301343129596 H -7.86887886044933 -4.54286037925553 3.12582121705342 H -6.84682346709264 -1.70169147891625 2.83136527244266 H -5.98167606236975 -3.06568025421086 2.12201997083424 H -7.49903721704849 -1.81757680147451 0.57687784434311 H -9.31555093922672 -1.39677496780929 2.27689606497206 H -9.80220325086102 -3.07831817360858 2.08981758135296 H -9.97669233677471 -0.80578986874267 0.09841614731330 H -11.19114805334607 -2.00275187012369 0.53250227467594 H -10.55759370739059 -2.82832168768284 -1.56086112089074 H -8.91593882073745 -2.20570242735761 -1.43660012385843 H -9.97044079283362 -4.54910918792056 0.18608944009580 H -9.02618778914768 -4.71674744571564 -1.29016141744670 H -7.05456331744695 -3.90242199739808 -0.31022408446711 H -7.78741504814648 -4.78418945553813 1.02690744668465 H -3.02958334929110 -5.63307582591472 7.80208713501712 H -3.00242410524681 -4.34994501430511 6.56771655302045 H -4.24653645918646 -5.59305707558319 6.51268740990323 H -2.13508366660548 -8.44043442816365 5.54658272074710 H -2.80406001515511 -7.97010916498545 7.10256700435504 H -3.79642453168038 -7.84446709058845 5.65138087279992 H -0.79717692305956 -6.61809414993341 7.36062068270552 H -0.21430639975967 -6.79917528273774 5.70782667913995 H -0.69918389070452 -4.22094689168759 7.22785807856622 H -0.63568399266435 -4.26347530535500 5.46191887707679 H 1.65282714154403 -5.22247824998174 5.57143771877362 H 1.38062051017072 -4.81597755374685 8.57936659087408 H 1.51367911133996 -6.37465483835024 7.76039970404224 H 3.70373376935409 -5.66761994604118 8.67104303444441 H 3.74831885660949 -5.77654472439868 6.90902227983495 H 4.86344513793462 -3.70511537583401 7.66298172591071 H 3.40509610697558 -3.21667021443440 8.53203846600334 H 3.51754821292851 -2.07072176630549 6.34190039112411 H 3.63250889542646 -3.62838318088069 5.51772824298898 H 1.30646672500377 -2.76619012894326 5.45364601142404 H 1.28012159718073 -2.68205545343271 7.21414816937107 N -2.64404590231953 -3.01724914655280 4.75194013402984 H -2.30220940763610 -2.37643368673878 5.46097489915884 Bond Distances (Angstroems) --------------------------- N1-C2=1.4512 N1-Mo8=2.0323 N1-C25=1.4658 C2-N1=1.4512 C2-C3=1.5240 C2-H20=1.0983 C2-H21=1.1057 C3-C2=1.5240 C3-N4=1.4499 C3-H22=1.0944 C3-H23=1.1051 N4-C3=1.4499 N4-C5=1.4543 N4-Mo8=2.4394 N4-C11=1.4596 C5-N4=1.4543 C5-C6=1.5282 C5-H18=1.0923 C5-H19=1.1025 C6-C5=1.5282 C6-N7=1.4467 C6-H16=1.0966 C6-H17=1.1040 N7-C6=1.4467 N7-Mo8=2.0122 N7-C36=1.4571 Mo8-N1=2.0323 Mo8-N4=2.4394 Mo8-N7=2.0122 Mo8-N9=2.0615 Mo8-N120=1.7610 N9-Mo8=2.0615 N9-C10=1.4377 N9-C47=1.4516 C10-N9=1.4377 C10-C11=1.5352 C10-H12=1.0954 C10-H13=1.1054 C11-N4=1.4596 C11-C10=1.5352 C11-H14=1.0920 C11-H15=1.1002 H12-C10=1.0954 H13-C10=1.1054 H14-C11=1.0920 H15-C11=1.1002 H16-C6=1.0966 H17-C6=1.1040 H18-C5=1.0923 H19-C5=1.1025 H20-C2=1.0983 H21-C2=1.1057 H22-C3=1.0944 H23-C3=1.1051 C24-C25=1.5484 C24-H57=1.0874 C24-H58=1.0871 C24-H59=1.0874 C25-N1=1.4658 C25-C24=1.5484 C25-C26=1.5318 C25-C27=1.5562 C26-C25=1.5318 C26-H60=1.0881 C26-H61=1.0851 C26-H62=1.0891 C27-C25=1.5562 C27-C28=1.5279 C27-H63=1.0921 C27-H64=1.0920 C28-C27=1.5279 C28-C29=1.5335 C28-H65=1.1055 C28-H66=1.0921 C29-C28=1.5335 C29-C30=1.5281 C29-C34=1.5374 C29-H67=1.0960 C30-C29=1.5281 C30-C31=1.5341 C30-H68=1.0912 C30-H69=1.0930 C31-C30=1.5341 C31-C32=1.5339 C31-H70=1.0923 C31-H71=1.0922 C32-C31=1.5339 C32-C33=1.5247 C32-H72=1.0917 C32-H73=1.0918 C33-C32=1.5247 C33-C34=1.5349 C33-H74=1.0919 C33-H75=1.0916 C34-C29=1.5374 C34-C33=1.5349 C34-H76=1.0921 C34-H77=1.0919 C35-C36=1.5324 C35-H78=1.0882 C35-H79=1.0882 C35-H80=1.0879 C36-N7=1.4571 C36-C35=1.5324 C36-C37=1.5483 C36-C38=1.5573 C37-C36=1.5483 C37-H81=1.0873 C37-H82=1.0871 C37-H83=1.0875 C38-C36=1.5573 C38-C39=1.5263 C38-H84=1.0914 C38-H85=1.0916 C39-C38=1.5263 C39-C40=1.5371 C39-H86=1.0922 C39-H87=1.0961 C40-C39=1.5371 C40-C41=1.5294 C40-C45=1.5379 C40-H88=1.0971 C41-C40=1.5294 C41-C42=1.5341 C41-H89=1.0916 C41-H90=1.0906 C42-C41=1.5341 C42-C43=1.5350 C42-H91=1.0920 C42-H92=1.0921 C43-C42=1.5350 C43-C44=1.5247 C43-H93=1.0917 C43-H94=1.0922 C44-C43=1.5247 C44-C45=1.5333 C44-H95=1.0918 C44-H96=1.0923 C45-C40=1.5379 C45-C44=1.5333 C45-H97=1.0935 C45-H98=1.0914 C46-C47=1.5310 C46-H99=1.0883 C46-H100=1.0853 C46-H101=1.0876 C47-N9=1.4516 C47-C46=1.5310 C47-C48=1.5505 C47-C49=1.5566 C48-C47=1.5505 C48-H102=1.0874 C48-H103=1.0878 C48-H104=1.0882 C49-C47=1.5566 C49-C50=1.5269 C49-H105=1.0918 C49-H106=1.0928 C50-C49=1.5269 C50-C51=1.5320 C50-H107=1.0918 C50-H108=1.0961 C51-C50=1.5320 C51-C52=1.5305 C51-C56=1.5309 C51-H109=1.0968 C52-C51=1.5305 C52-C53=1.5271 C52-H110=1.0929 C52-H111=1.0912 C53-C52=1.5271 C53-C54=1.5254 C53-H112=1.0928 C53-H113=1.0931 C54-C53=1.5254 C54-C55=1.5254 C54-H114=1.0927 C54-H115=1.0928 C55-C54=1.5254 C55-C56=1.5257 C55-H116=1.0926 C55-H117=1.0924 C56-C51=1.5309 C56-C55=1.5257 C56-H118=1.0921 C56-H119=1.0931 H57-C24=1.0874 H58-C24=1.0871 H59-C24=1.0874 H60-C26=1.0881 H61-C26=1.0851 H62-C26=1.0891 H63-C27=1.0921 H64-C27=1.0920 H65-C28=1.1055 H66-C28=1.0921 H67-C29=1.0960 H68-C30=1.0912 H69-C30=1.0930 H70-C31=1.0923 H71-C31=1.0922 H72-C32=1.0917 H73-C32=1.0918 H74-C33=1.0919 H75-C33=1.0916 H76-C34=1.0921 H77-C34=1.0919 H78-C35=1.0882 H79-C35=1.0882 H80-C35=1.0879 H81-C37=1.0873 H82-C37=1.0871 H83-C37=1.0875 H84-C38=1.0914 H85-C38=1.0916 H86-C39=1.0922 H87-C39=1.0961 H88-C40=1.0971 H89-C41=1.0916 H90-C41=1.0906 H91-C42=1.0920 H92-C42=1.0921 H93-C43=1.0917 H94-C43=1.0922 H95-C44=1.0918 H96-C44=1.0923 H97-C45=1.0935 H98-C45=1.0914 H99-C46=1.0883 H100-C46=1.0853 H101-C46=1.0876 H102-C48=1.0874 H103-C48=1.0878 H104-C48=1.0882 H105-C49=1.0918 H106-C49=1.0928 H107-C50=1.0918 H108-C50=1.0961 H109-C51=1.0968 H110-C52=1.0929 H111-C52=1.0912 H112-C53=1.0928 H113-C53=1.0931 H114-C54=1.0927 H115-C54=1.0928 H116-C55=1.0926 H117-C55=1.0924 H118-C56=1.0921 H119-C56=1.0931 N120-Mo8=1.7610 N120-H121=1.0150 H121-N120=1.0150 C H Rav=1.0926 sigma=0.0046 Rmin=1.0851 Rmax=1.1057 75 C C Rav=1.5343 sigma=0.0092 Rmin=1.5240 Rmax=1.5573 36 N H Rav=1.0150 sigma=0.0000 Rmin=1.0150 Rmax=1.0150 1 N C Rav=1.4527 sigma=0.0075 Rmin=1.4377 Rmax=1.4658 9 Mo N Rav=2.0613 sigma=0.2174 Rmin=1.7610 Rmax=2.4394 5 selected bond angles (degree) -------------------- Mo8-N1-C2=118.74 C25-N1-C2=111.25 C25-N1-Mo8=129.52 C3-C2-N1=111.64 H20-C2-N1=112.20 H20-C2-C3=106.24 H21-C2-N1=110.73 H21-C2-C3=109.56 H21-C2-H20=106.22 N4-C3-C2=110.46 H22-C3-C2=107.95 H22-C3-N4=107.95 H23-C3-C2=110.20 H23-C3-N4=111.72 H23-C3-H22=108.43 C5-N4-C3=113.12 Mo8-N4-C3=103.90 Mo8-N4-C5=106.24 C11-N4-C3=110.74 C11-N4-C5=112.39 C11-N4-Mo8=109.98 C6-C5-N4=107.85 H18-C5-N4=109.07 H18-C5-C6=108.11 H19-C5-N4=111.85 H19-C5-C6=111.52 H19-C5-H18=108.36 N7-C6-C5=109.22 H16-C6-C5=108.09 H16-C6-N7=112.75 H17-C6-C5=109.06 H17-C6-N7=110.52 H17-C6-H16=107.10 Mo8-N7-C6=117.54 C36-N7-C6=113.90 C36-N7-Mo8=128.56 N4-Mo8-N1= 76.82 N7-Mo8-N1=105.52 N7-Mo8-N4= 75.52 N9-Mo8-N1=134.77 N9-Mo8-N4= 72.39 N9-Mo8-N7= 97.98 N120-Mo8-N1=106.83 N120-Mo8-N4=162.53 N120-Mo8-N7=118.57 N120-Mo8-N9= 94.39 C10-N9-Mo8=112.60 C47-N9-Mo8=132.17 C47-N9-C10=115.23 C11-C10-N9=107.64 H12-C10-N9=113.60 H12-C10-C11=109.42 H13-C10-N9=110.33 H13-C10-C11=108.71 H13-C10-H12=107.06 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=330.03 C3-C2-N1-C25=142.76 H20-C2-N1-Mo8=210.90 H20-C2-N1-C25= 23.63 H21-C2-N1-Mo8= 92.40 H21-C2-N1-C25=265.13 N4-C3-C2-N1= 48.47 N4-C3-C2-H20=171.08 N4-C3-C2-H21=285.43 H22-C3-C2-N1=290.65 H22-C3-C2-H20= 53.26 H22-C3-C2-H21=167.61 H23-C3-C2-N1=172.39 H23-C3-C2-H20=295.01 H23-C3-C2-H21= 49.36 C5-N4-C3-C2= 74.65 C5-N4-C3-H22=192.47 C5-N4-C3-H23=311.60 Mo8-N4-C3-C2=319.88 Mo8-N4-C3-H22= 77.70 Mo8-N4-C3-H23=196.83 C11-N4-C3-C2=201.84 C11-N4-C3-H22=319.66 C11-N4-C3-H23= 78.79 C6-C5-N4-C3=211.23 C6-C5-N4-Mo8=324.58 C6-C5-N4-C11= 84.90 H18-C5-N4-C3=328.41 H18-C5-N4-Mo8= 81.76 H18-C5-N4-C11=202.09 H19-C5-N4-C3= 88.25 H19-C5-N4-Mo8=201.61 H19-C5-N4-C11=321.93 N7-C6-C5-N4= 53.66 N7-C6-C5-H18=295.86 N7-C6-C5-H19=176.84 H16-C6-C5-N4=176.67 H16-C6-C5-H18= 58.86 H16-C6-C5-H19=299.84 H17-C6-C5-N4=292.78 H17-C6-C5-H18=174.98 H17-C6-C5-H19= 55.96 Mo8-N7-C6-C5=312.99 Mo8-N7-C6-H16=192.81 Mo8-N7-C6-H17= 72.98 C36-N7-C6-C5=133.93 C36-N7-C6-H16= 13.74 C36-N7-C6-H17=253.92 N4-Mo8-N1-C2= 5.51 N4-Mo8-N1-C25=194.30 N7-Mo8-N1-C2=294.87 N7-Mo8-N1-C25=123.66 N9-Mo8-N1-C2= 53.45 N9-Mo8-N1-C25=242.24 N120-Mo8-N1-C2=167.81 N120-Mo8-N1-C25=356.61 N1-Mo8-N4-C3= 19.87 N1-Mo8-N4-C5=260.30 N1-Mo8-N4-C11=138.43 N7-Mo8-N4-C3=130.00 N7-Mo8-N4-C5= 10.44 N7-Mo8-N4-C11=248.57 N9-Mo8-N4-C3=233.44 N9-Mo8-N4-C5=113.88 N9-Mo8-N4-C11=352.01 N120-Mo8-N4-C3=275.60 N120-Mo8-N4-C5=156.03 N120-Mo8-N4-C11= 34.16 N1-Mo8-N7-C6= 91.38 N1-Mo8-N7-C36=270.28 N4-Mo8-N7-C6= 19.81 N4-Mo8-N7-C36=198.71 N9-Mo8-N7-C6=310.40 N9-Mo8-N7-C36=129.30 N120-Mo8-N7-C6=210.94 N120-Mo8-N7-C36= 29.85 C10-N9-Mo8-N1=348.25 C10-N9-Mo8-N4= 37.57 C10-N9-Mo8-N7=109.55 C10-N9-Mo8-N120=229.23 C47-N9-Mo8-N1=168.88 C47-N9-Mo8-N4=218.21 C47-N9-Mo8-N7=290.19 C47-N9-Mo8-N120= 49.87 C11-C10-N9-Mo8=296.80 C11-C10-N9-C47=116.28 H12-C10-N9-Mo8=175.49 H12-C10-N9-C47=354.97 H13-C10-N9-Mo8= 55.27 H13-C10-N9-C47=234.75 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 262 : : # atomic orbitals 261 : : # shells 167 : : # electrons 263 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -141.0747118 -0.141075E+03 0.688E-05 1.13 0.0 T 2 -141.0747118 0.701164E-10 0.135E-04 1.13 67.5 T 3 -141.0747118 -0.101494E-09 0.159E-05 1.13 573.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6649648 -18.0946 ... ... ... ... 126 2.0000 -0.3687880 -10.0352 127 2.0000 -0.3451457 -9.3919 128 2.0000 -0.3349177 -9.1136 129 2.0000 -0.3318700 -9.0306 130 2.0000 -0.3176502 -8.6437 131 2.0000 -0.3080309 -8.3819 132 1.0000 -0.2404240 -6.5423 (HOMO) 133 -0.1989254 -5.4130 (LUMO) 134 -0.1871391 -5.0923 135 -0.1313411 -3.5740 136 -0.0604307 -1.6444 137 -0.0061262 -0.1667 ... ... ... 261 1.8834550 51.2514 ------------------------------------------------------------- HL-Gap 0.0414986 Eh 1.1292 eV Fermi-level -0.2469510 Eh -6.7199 eV SCC (total) 0 d, 0 h, 0 min, 0.108 sec SCC setup ... 0 min, 0.002 sec ( 1.992%) Dispersion ... 0 min, 0.002 sec ( 1.844%) classical contributions ... 0 min, 0.000 sec ( 0.236%) integral evaluation ... 0 min, 0.010 sec ( 9.730%) iterations ... 0 min, 0.028 sec ( 26.424%) molecular gradient ... 0 min, 0.064 sec ( 59.046%) printout ... 0 min, 0.001 sec ( 0.707%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -139.202545877463 Eh :: :: total w/o Gsasa/hb -139.165284777979 Eh :: :: gradient norm 0.000394376917 Eh/a0 :: :: HOMO-LUMO gap 1.129235264566 eV :: ::.................................................:: :: SCC energy -141.074711760508 Eh :: :: -> isotropic ES 0.100932320655 Eh :: :: -> anisotropic ES 0.042035664015 Eh :: :: -> anisotropic XC 0.081676484759 Eh :: :: -> dispersion -0.152866240762 Eh :: :: -> Gsolv -0.041911946896 Eh :: :: -> Gelec -0.004650847413 Eh :: :: -> Gsasa -0.041784979355 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.863522395101 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00039 estimated CPU time 43.53 min estimated wall time 5.44 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -11.19 11.06 13.70 15.11 25.75 33.76 eigval : 37.32 41.57 46.56 48.82 51.78 60.59 eigval : 70.52 73.44 84.19 91.45 98.28 106.56 eigval : 114.62 121.80 135.91 136.85 142.46 149.96 eigval : 155.78 166.24 174.40 177.64 179.29 184.80 eigval : 192.55 196.00 201.96 204.53 214.36 214.78 eigval : 217.89 222.81 228.62 230.26 233.70 237.54 eigval : 247.87 251.63 259.19 265.44 266.43 272.62 eigval : 285.28 290.11 306.06 310.50 314.53 327.19 eigval : 330.64 335.55 350.99 361.28 370.04 372.15 eigval : 377.58 391.86 398.01 406.97 417.10 418.81 eigval : 421.43 430.36 434.22 437.08 455.08 458.52 eigval : 459.68 466.33 478.98 488.03 497.18 504.03 eigval : 509.36 519.52 526.73 530.59 533.88 536.25 eigval : 557.99 562.68 581.00 583.19 599.50 614.44 eigval : 663.05 771.41 785.77 789.33 794.15 795.25 eigval : 799.47 802.90 807.95 819.83 820.80 821.71 eigval : 830.83 839.32 865.38 867.48 873.50 893.59 eigval : 901.58 903.89 907.37 913.99 917.04 918.94 eigval : 928.46 929.33 931.37 935.60 940.24 942.69 eigval : 944.53 946.02 949.44 955.67 957.01 961.27 eigval : 963.57 968.92 969.62 977.42 978.40 980.94 eigval : 982.47 986.63 993.14 995.24 998.45 1006.74 eigval : 1017.51 1020.11 1035.99 1042.35 1048.84 1059.77 eigval : 1064.67 1068.82 1069.81 1075.23 1086.64 1089.74 eigval : 1090.81 1096.99 1099.95 1103.78 1105.29 1106.24 eigval : 1111.17 1111.81 1116.67 1120.04 1124.44 1129.33 eigval : 1132.06 1137.85 1143.37 1145.08 1149.77 1150.27 eigval : 1153.76 1156.35 1158.45 1160.03 1164.57 1164.68 eigval : 1173.71 1180.11 1188.37 1190.82 1191.38 1195.22 eigval : 1201.06 1207.09 1211.56 1221.40 1223.80 1224.73 eigval : 1226.59 1230.14 1231.80 1234.35 1240.64 1245.87 eigval : 1249.21 1251.07 1253.35 1255.31 1259.51 1260.72 eigval : 1263.85 1267.55 1269.59 1276.13 1278.11 1284.73 eigval : 1290.73 1298.53 1302.11 1302.63 1304.83 1312.26 eigval : 1314.31 1316.72 1319.49 1322.22 1329.89 1336.20 eigval : 1337.04 1337.24 1341.39 1342.53 1343.50 1344.15 eigval : 1346.27 1349.29 1351.44 1352.40 1353.58 1358.26 eigval : 1359.32 1361.37 1361.71 1363.14 1363.79 1364.84 eigval : 1368.77 1369.80 1377.67 1381.36 1385.82 1398.02 eigval : 1404.12 1409.33 1454.69 1455.92 1458.76 1460.38 eigval : 1462.68 1465.58 1468.68 1473.61 1475.20 1478.51 eigval : 1480.01 1481.40 1483.33 1484.83 1486.61 1487.19 eigval : 1487.71 1488.35 1489.30 1490.78 1492.51 1493.47 eigval : 1494.89 1496.40 1497.75 1499.71 1500.03 1500.78 eigval : 1501.57 1501.91 1502.95 1503.80 1506.24 1506.87 eigval : 1509.57 1510.13 1514.54 1515.69 1521.72 2764.97 eigval : 2773.91 2790.27 2796.45 2808.52 2834.23 2857.97 eigval : 2885.68 2901.98 2902.37 2907.91 2912.82 2916.77 eigval : 2922.49 2933.71 2945.17 2947.31 2950.02 2951.93 eigval : 2952.17 2954.39 2954.97 2954.98 2956.77 2958.52 eigval : 2959.05 2960.33 2961.94 2962.94 2963.66 2967.50 eigval : 2968.18 2968.89 2970.81 2970.98 2971.65 2971.97 eigval : 2972.36 2973.86 2973.96 2974.39 2974.71 2975.92 eigval : 2976.02 2976.89 2977.39 2978.47 2978.74 2979.78 eigval : 2981.88 2982.21 2984.28 2985.32 2986.60 2987.69 eigval : 2989.69 2994.96 3004.78 3009.25 3011.39 3013.02 eigval : 3013.64 3015.23 3018.40 3021.29 3022.85 3022.97 eigval : 3026.36 3030.54 3031.60 3032.63 3038.27 3038.62 eigval : 3049.92 3055.02 3349.95 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6649648 -18.0946 ... ... ... ... 120 2.0000 -0.4016986 -10.9308 121 2.0000 -0.4001666 -10.8891 122 2.0000 -0.3979796 -10.8296 123 2.0000 -0.3908189 -10.6347 124 2.0000 -0.3805052 -10.3541 125 2.0000 -0.3760564 -10.2330 126 2.0000 -0.3687880 -10.0352 127 2.0000 -0.3451457 -9.3919 128 2.0000 -0.3349177 -9.1136 129 2.0000 -0.3318701 -9.0306 130 2.0000 -0.3176501 -8.6437 131 2.0000 -0.3080309 -8.3819 132 1.0000 -0.2404241 -6.5423 (HOMO) 133 -0.1989254 -5.4130 (LUMO) 134 -0.1871392 -5.0923 135 -0.1313412 -3.5740 136 -0.0604307 -1.6444 137 -0.0061263 -0.1667 138 0.0301436 0.8203 139 0.0385832 1.0499 140 0.0407140 1.1079 141 0.0426132 1.1596 142 0.0466648 1.2698 143 0.0486724 1.3244 ... ... ... 261 1.8834549 51.2514 ------------------------------------------------------------- HL-Gap 0.0414987 Eh 1.1292 eV Fermi-level -0.2469511 Eh -6.7199 eV # Z covCN q C6AA α(0) 1 7 N 2.669 -0.312 28.037 7.864 2 6 C 3.816 0.038 19.924 6.353 3 6 C 3.789 0.008 20.455 6.441 4 7 N 3.373 -0.114 23.473 7.196 5 6 C 3.776 0.007 20.482 6.448 6 6 C 3.838 0.034 19.976 6.358 7 7 N 2.674 -0.296 27.621 7.806 8 42 Mo 4.445 0.523 362.588 39.164 9 7 N 2.673 -0.301 27.738 7.822 10 6 C 3.866 0.030 20.026 6.364 11 6 C 3.774 -0.001 20.623 6.471 12 1 H 0.924 0.026 2.638 2.540 13 1 H 0.922 0.024 2.667 2.554 14 1 H 0.924 0.051 2.306 2.375 15 1 H 0.923 0.024 2.674 2.557 16 1 H 0.924 0.021 2.725 2.582 17 1 H 0.923 0.026 2.651 2.546 18 1 H 0.924 0.053 2.283 2.363 19 1 H 0.923 0.019 2.753 2.595 20 1 H 0.923 0.020 2.730 2.584 21 1 H 0.922 0.014 2.819 2.626 22 1 H 0.924 0.054 2.267 2.355 23 1 H 0.922 0.020 2.740 2.589 24 6 C 3.760 -0.110 22.653 6.785 25 6 C 3.859 0.092 19.026 6.203 26 6 C 3.764 -0.124 22.917 6.824 27 6 C 3.805 -0.067 21.780 6.644 28 6 C 3.801 -0.062 21.682 6.629 29 6 C 3.853 -0.019 20.876 6.498 30 6 C 3.806 -0.052 21.504 6.601 31 6 C 3.803 -0.055 21.565 6.611 32 6 C 3.803 -0.056 21.584 6.614 33 6 C 3.803 -0.053 21.533 6.606 34 6 C 3.807 -0.060 21.647 6.623 35 6 C 3.770 -0.122 22.881 6.817 36 6 C 3.862 0.089 19.062 6.209 37 6 C 3.759 -0.111 22.674 6.789 38 6 C 3.805 -0.066 21.755 6.640 39 6 C 3.801 -0.061 21.664 6.627 40 6 C 3.852 -0.016 20.826 6.491 41 6 C 3.805 -0.059 21.633 6.621 42 6 C 3.803 -0.056 21.581 6.614 43 6 C 3.803 -0.055 21.568 6.612 44 6 C 3.803 -0.054 21.545 6.608 45 6 C 3.805 -0.052 21.508 6.602 46 6 C 3.765 -0.120 22.831 6.810 47 6 C 3.848 0.093 19.021 6.203 48 6 C 3.758 -0.108 22.606 6.779 49 6 C 3.804 -0.067 21.777 6.644 50 6 C 3.804 -0.065 21.749 6.639 51 6 C 3.854 -0.018 20.854 6.495 52 6 C 3.808 -0.059 21.633 6.621 53 6 C 3.805 -0.055 21.554 6.609 54 6 C 3.805 -0.056 21.573 6.612 55 6 C 3.805 -0.055 21.552 6.609 56 6 C 3.809 -0.058 21.617 6.618 57 1 H 0.925 0.040 2.450 2.448 58 1 H 0.925 0.027 2.628 2.535 59 1 H 0.925 0.038 2.479 2.462 60 1 H 0.925 0.040 2.451 2.448 61 1 H 0.925 0.080 1.984 2.203 62 1 H 0.925 0.044 2.402 2.424 63 1 H 0.924 0.027 2.635 2.538 64 1 H 0.924 0.031 2.568 2.506 65 1 H 0.922 0.058 2.218 2.329 66 1 H 0.924 0.034 2.525 2.485 67 1 H 0.924 0.033 2.547 2.496 68 1 H 0.924 0.022 2.707 2.573 69 1 H 0.924 0.025 2.659 2.550 70 1 H 0.924 0.027 2.630 2.536 71 1 H 0.924 0.027 2.636 2.539 72 1 H 0.924 0.032 2.565 2.504 73 1 H 0.924 0.027 2.629 2.535 74 1 H 0.924 0.030 2.579 2.512 75 1 H 0.924 0.027 2.623 2.533 76 1 H 0.924 0.032 2.562 2.503 77 1 H 0.924 0.027 2.627 2.535 78 1 H 0.925 0.059 2.205 2.322 79 1 H 0.925 0.071 2.075 2.253 80 1 H 0.925 0.047 2.356 2.400 81 1 H 0.925 0.038 2.471 2.458 82 1 H 0.925 0.038 2.473 2.459 83 1 H 0.925 0.028 2.618 2.530 84 1 H 0.924 0.032 2.562 2.503 85 1 H 0.924 0.026 2.641 2.541 86 1 H 0.924 0.030 2.590 2.517 87 1 H 0.924 0.052 2.300 2.372 88 1 H 0.924 0.025 2.660 2.550 89 1 H 0.924 0.029 2.605 2.524 90 1 H 0.924 0.034 2.530 2.487 91 1 H 0.924 0.027 2.632 2.537 92 1 H 0.924 0.028 2.622 2.532 93 1 H 0.924 0.026 2.640 2.541 94 1 H 0.924 0.029 2.596 2.520 95 1 H 0.924 0.032 2.558 2.501 96 1 H 0.924 0.025 2.664 2.552 97 1 H 0.924 0.017 2.785 2.610 98 1 H 0.924 0.025 2.663 2.552 99 1 H 0.925 0.037 2.486 2.466 100 1 H 0.925 0.075 2.031 2.229 101 1 H 0.925 0.050 2.321 2.383 102 1 H 0.925 0.026 2.637 2.539 103 1 H 0.925 0.034 2.528 2.487 104 1 H 0.925 0.030 2.584 2.514 105 1 H 0.924 0.026 2.638 2.540 106 1 H 0.924 0.024 2.675 2.558 107 1 H 0.924 0.028 2.619 2.531 108 1 H 0.924 0.058 2.228 2.334 109 1 H 0.924 0.024 2.680 2.560 110 1 H 0.924 0.030 2.590 2.517 111 1 H 0.924 0.028 2.616 2.529 112 1 H 0.924 0.025 2.655 2.548 113 1 H 0.924 0.029 2.607 2.525 114 1 H 0.924 0.025 2.657 2.549 115 1 H 0.924 0.030 2.584 2.514 116 1 H 0.924 0.026 2.648 2.545 117 1 H 0.924 0.031 2.576 2.510 118 1 H 0.924 0.025 2.660 2.550 119 1 H 0.924 0.028 2.611 2.527 120 7 N 1.717 -0.540 35.556 8.819 121 1 H 0.860 0.135 1.506 1.922 Mol. C6AA /au·bohr⁶ : 119501.857156 Mol. C8AA /au·bohr⁸ : 2928472.232207 Mol. α(0) /au : 524.112487 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 3.219 -- 2 C 1.013 25 C 0.991 8 Mo 0.965 2 6 C 3.993 -- 1 N 1.013 3 C 0.984 20 H 0.954 21 H 0.941 3 6 C 3.981 -- 4 N 0.989 2 C 0.984 23 H 0.964 22 H 0.953 4 7 N 3.373 -- 3 C 0.989 5 C 0.985 11 C 0.984 8 Mo 0.265 5 6 C 3.979 -- 4 N 0.985 6 C 0.984 19 H 0.966 18 H 0.953 6 6 C 3.988 -- 7 N 1.012 5 C 0.984 16 H 0.956 17 H 0.936 7 7 N 3.237 -- 6 C 1.012 36 C 0.996 8 Mo 0.987 8 42 Mo 6.231 -- 120 N 1.987 7 N 0.987 1 N 0.965 9 N 0.901 4 N 0.265 9 7 N 3.162 -- 10 C 1.025 47 C 0.999 8 Mo 0.901 10 6 C 3.993 -- 9 N 1.025 11 C 0.973 12 H 0.956 13 H 0.929 11 6 C 3.974 -- 4 N 0.984 10 C 0.973 15 H 0.967 14 H 0.962 12 1 H 0.997 -- 10 C 0.956 13 1 H 0.996 -- 10 C 0.929 14 1 H 0.997 -- 11 C 0.962 15 1 H 0.998 -- 11 C 0.967 16 1 H 0.997 -- 6 C 0.956 17 1 H 0.998 -- 6 C 0.936 18 1 H 0.996 -- 5 C 0.953 19 1 H 0.998 -- 5 C 0.966 20 1 H 0.998 -- 2 C 0.954 21 1 H 0.999 -- 2 C 0.941 22 1 H 0.996 -- 3 C 0.953 23 1 H 0.998 -- 3 C 0.964 24 6 C 3.995 -- 59 H 0.985 58 H 0.982 57 H 0.981 25 C 0.979 25 6 C 3.982 -- 1 N 0.991 26 C 0.988 24 C 0.979 27 C 0.957 26 6 C 3.989 -- 25 C 0.988 60 H 0.983 62 H 0.970 61 H 0.934 27 6 C 3.991 -- 28 C 1.008 64 H 0.976 63 H 0.964 25 C 0.957 28 6 C 3.985 -- 27 C 1.008 29 C 0.994 66 H 0.974 65 H 0.912 29 6 C 3.995 -- 30 C 0.999 28 C 0.994 34 C 0.994 67 H 0.967 30 6 C 3.997 -- 31 C 1.004 29 C 0.999 69 H 0.974 68 H 0.971 31 6 C 3.998 -- 32 C 1.005 30 C 1.004 71 H 0.982 70 H 0.981 32 6 C 3.998 -- 33 C 1.010 31 C 1.005 72 H 0.980 73 H 0.979 33 6 C 3.998 -- 32 C 1.010 34 C 1.004 74 H 0.980 75 H 0.979 34 6 C 3.996 -- 33 C 1.004 29 C 0.994 77 H 0.981 76 H 0.975 35 6 C 3.991 -- 36 C 0.986 80 H 0.983 78 H 0.965 79 H 0.937 36 6 C 3.982 -- 7 N 0.996 35 C 0.986 37 C 0.977 38 C 0.957 37 6 C 3.993 -- 81 H 0.985 83 H 0.983 36 C 0.977 82 H 0.976 38 6 C 3.994 -- 39 C 1.009 84 H 0.975 85 H 0.964 36 C 0.957 39 6 C 3.994 -- 38 C 1.009 40 C 0.993 86 H 0.975 87 H 0.940 40 6 C 3.994 -- 41 C 0.998 45 C 0.994 39 C 0.993 88 H 0.968 41 6 C 3.997 -- 42 C 1.005 40 C 0.998 90 H 0.978 89 H 0.978 42 6 C 3.998 -- 41 C 1.005 43 C 1.004 91 H 0.982 92 H 0.981 43 6 C 3.998 -- 44 C 1.010 42 C 1.004 94 H 0.980 93 H 0.980 44 6 C 3.998 -- 43 C 1.010 45 C 1.004 95 H 0.979 96 H 0.979 45 6 C 3.997 -- 44 C 1.004 40 C 0.994 97 H 0.979 98 H 0.971 46 6 C 3.991 -- 47 C 0.988 99 H 0.984 101 H 0.960 100 H 0.941 47 6 C 3.980 -- 9 N 0.999 46 C 0.988 48 C 0.973 49 C 0.957 48 6 C 3.991 -- 103 H 0.985 102 H 0.982 104 H 0.977 47 C 0.973 49 6 C 3.993 -- 50 C 1.007 105 H 0.976 106 H 0.971 47 C 0.957 50 6 C 3.991 -- 49 C 1.007 51 C 0.995 107 H 0.976 108 H 0.943 51 6 C 3.995 -- 52 C 0.997 56 C 0.996 50 C 0.995 109 H 0.967 52 6 C 3.997 -- 53 C 1.008 51 C 0.997 110 H 0.977 111 H 0.975 53 6 C 3.998 -- 54 C 1.009 52 C 1.008 113 H 0.978 112 H 0.978 54 6 C 3.998 -- 53 C 1.009 55 C 1.009 114 H 0.978 115 H 0.978 55 6 C 3.998 -- 54 C 1.009 56 C 1.008 116 H 0.978 117 H 0.977 56 6 C 3.997 -- 55 C 1.008 51 C 0.996 119 H 0.976 118 H 0.974 57 1 H 0.998 -- 24 C 0.981 58 1 H 0.999 -- 24 C 0.982 59 1 H 0.998 -- 24 C 0.985 60 1 H 0.998 -- 26 C 0.983 61 1 H 0.993 -- 26 C 0.934 62 1 H 0.997 -- 26 C 0.970 63 1 H 0.999 -- 27 C 0.964 64 1 H 0.998 -- 27 C 0.976 65 1 H 0.996 -- 28 C 0.912 66 1 H 0.998 -- 28 C 0.974 67 1 H 0.997 -- 29 C 0.967 68 1 H 0.999 -- 30 C 0.971 69 1 H 0.999 -- 30 C 0.974 70 1 H 0.999 -- 31 C 0.981 71 1 H 0.999 -- 31 C 0.982 72 1 H 0.999 -- 32 C 0.980 73 1 H 0.999 -- 32 C 0.979 74 1 H 0.999 -- 33 C 0.980 75 1 H 0.999 -- 33 C 0.979 76 1 H 0.999 -- 34 C 0.975 77 1 H 0.999 -- 34 C 0.981 78 1 H 0.996 -- 35 C 0.965 79 1 H 0.995 -- 35 C 0.937 80 1 H 0.997 -- 35 C 0.983 81 1 H 0.998 -- 37 C 0.985 82 1 H 0.998 -- 37 C 0.976 83 1 H 0.999 -- 37 C 0.983 84 1 H 0.998 -- 38 C 0.975 85 1 H 0.999 -- 38 C 0.964 86 1 H 0.999 -- 39 C 0.975 87 1 H 0.997 -- 39 C 0.940 88 1 H 0.999 -- 40 C 0.968 89 1 H 0.999 -- 41 C 0.978 90 1 H 0.999 -- 41 C 0.978 91 1 H 0.999 -- 42 C 0.982 92 1 H 0.999 -- 42 C 0.981 93 1 H 0.999 -- 43 C 0.980 94 1 H 0.999 -- 43 C 0.980 95 1 H 0.999 -- 44 C 0.979 96 1 H 0.999 -- 44 C 0.979 97 1 H 0.999 -- 45 C 0.979 98 1 H 0.999 -- 45 C 0.971 99 1 H 0.998 -- 46 C 0.984 100 1 H 0.993 -- 46 C 0.941 101 1 H 0.997 -- 46 C 0.960 102 1 H 0.999 -- 48 C 0.982 103 1 H 0.998 -- 48 C 0.985 104 1 H 0.999 -- 48 C 0.977 105 1 H 0.999 -- 49 C 0.976 106 1 H 0.999 -- 49 C 0.971 107 1 H 0.999 -- 50 C 0.976 108 1 H 0.996 -- 50 C 0.943 109 1 H 0.999 -- 51 C 0.967 110 1 H 0.999 -- 52 C 0.977 111 1 H 0.999 -- 52 C 0.975 112 1 H 0.999 -- 53 C 0.978 113 1 H 0.999 -- 53 C 0.978 114 1 H 0.999 -- 54 C 0.978 115 1 H 0.999 -- 54 C 0.978 116 1 H 0.999 -- 55 C 0.978 117 1 H 0.999 -- 55 C 0.977 118 1 H 0.999 -- 56 C 0.974 119 1 H 0.999 -- 56 C 0.976 120 7 N 3.163 -- 8 Mo 1.987 121 H 0.924 121 1 H 0.979 -- 120 N 0.924 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.427 -0.478 -0.755 full: -0.676 -1.144 -1.450 4.999 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 6.935 8.913 11.115 -0.642 6.773 -18.050 q+dip: 5.475 20.686 27.201 3.045 9.590 -32.675 full: 5.810 20.263 26.972 3.896 9.878 -32.781 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 711.0155017 center of mass at/Å : -2.8699024 -4.1542524 3.2616914 moments of inertia/u·Å² : 0.4806088E+04 0.1177740E+05 0.1383858E+05 rotational constants/cm⁻¹ : 0.3507558E-02 0.1431355E-02 0.1218162E-02 * 117 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4511786 2 6 C 3 6 C 1.5240304 3 6 C 4 7 N 1.4499077 4 7 N 5 6 C 1.4542816 5 6 C 6 6 C 1.5282421 6 6 C 7 7 N 1.4467353 1 7 N 8 42 Mo 2.0323269 (max) 7 7 N 8 42 Mo 2.0122111 9 7 N 10 6 C 1.4377133 4 7 N 11 6 C 1.4595784 10 6 C 11 6 C 1.5351647 10 6 C 12 1 H 1.0954339 10 6 C 13 1 H 1.1053553 11 6 C 14 1 H 1.0919547 11 6 C 15 1 H 1.1002033 6 6 C 16 1 H 1.0966172 6 6 C 17 1 H 1.1039700 5 6 C 18 1 H 1.0923206 5 6 C 19 1 H 1.1025410 2 6 C 20 1 H 1.0983451 2 6 C 21 1 H 1.1056973 3 6 C 22 1 H 1.0943937 3 6 C 23 1 H 1.1051360 1 7 N 25 6 C 1.4657998 25 6 C 26 6 C 1.5317540 27 6 C 28 6 C 1.5278984 28 6 C 29 6 C 1.5334952 29 6 C 30 6 C 1.5281103 30 6 C 31 6 C 1.5340753 31 6 C 32 6 C 1.5339267 32 6 C 33 6 C 1.5247281 29 6 C 34 6 C 1.5373931 33 6 C 34 6 C 1.5348963 7 7 N 36 6 C 1.4570583 35 6 C 36 6 C 1.5323551 38 6 C 39 6 C 1.5263478 39 6 C 40 6 C 1.5370619 40 6 C 41 6 C 1.5293615 41 6 C 42 6 C 1.5340506 42 6 C 43 6 C 1.5349771 43 6 C 44 6 C 1.5246721 40 6 C 45 6 C 1.5378594 44 6 C 45 6 C 1.5332648 9 7 N 47 6 C 1.4516364 46 6 C 47 6 C 1.5310137 49 6 C 50 6 C 1.5269022 50 6 C 51 6 C 1.5319989 51 6 C 52 6 C 1.5304666 52 6 C 53 6 C 1.5271276 53 6 C 54 6 C 1.5254285 54 6 C 55 6 C 1.5254316 51 6 C 56 6 C 1.5309018 55 6 C 56 6 C 1.5257117 24 6 C 57 1 H 1.0873789 24 6 C 58 1 H 1.0870799 24 6 C 59 1 H 1.0873729 26 6 C 60 1 H 1.0881131 26 6 C 61 1 H 1.0851284 (min) 26 6 C 62 1 H 1.0891106 27 6 C 63 1 H 1.0920707 27 6 C 64 1 H 1.0919744 28 6 C 65 1 H 1.1054617 28 6 C 66 1 H 1.0920581 29 6 C 67 1 H 1.0960174 30 6 C 68 1 H 1.0912394 30 6 C 69 1 H 1.0929526 31 6 C 70 1 H 1.0923391 31 6 C 71 1 H 1.0922239 32 6 C 72 1 H 1.0917101 32 6 C 73 1 H 1.0917896 33 6 C 74 1 H 1.0919381 33 6 C 75 1 H 1.0916462 34 6 C 76 1 H 1.0920571 34 6 C 77 1 H 1.0919471 35 6 C 78 1 H 1.0882129 35 6 C 79 1 H 1.0882358 35 6 C 80 1 H 1.0879281 37 6 C 81 1 H 1.0873268 37 6 C 82 1 H 1.0870913 37 6 C 83 1 H 1.0874952 38 6 C 84 1 H 1.0913618 38 6 C 85 1 H 1.0916120 39 6 C 86 1 H 1.0922095 39 6 C 87 1 H 1.0960837 40 6 C 88 1 H 1.0970672 41 6 C 89 1 H 1.0915851 41 6 C 90 1 H 1.0905605 42 6 C 91 1 H 1.0920261 42 6 C 92 1 H 1.0920661 43 6 C 93 1 H 1.0917202 43 6 C 94 1 H 1.0921770 44 6 C 95 1 H 1.0917684 44 6 C 96 1 H 1.0923019 45 6 C 97 1 H 1.0934638 45 6 C 98 1 H 1.0914150 46 6 C 99 1 H 1.0882928 46 6 C 100 1 H 1.0852903 46 6 C 101 1 H 1.0875601 48 6 C 102 1 H 1.0873838 48 6 C 103 1 H 1.0877821 48 6 C 104 1 H 1.0881829 49 6 C 105 1 H 1.0918430 49 6 C 106 1 H 1.0928025 50 6 C 107 1 H 1.0918416 50 6 C 108 1 H 1.0961216 51 6 C 109 1 H 1.0968186 52 6 C 110 1 H 1.0929164 52 6 C 111 1 H 1.0912435 53 6 C 112 1 H 1.0927852 53 6 C 113 1 H 1.0930596 54 6 C 114 1 H 1.0926501 54 6 C 115 1 H 1.0928015 55 6 C 116 1 H 1.0925820 55 6 C 117 1 H 1.0924081 56 6 C 118 1 H 1.0921225 56 6 C 119 1 H 1.0931096 8 42 Mo 120 7 N 1.7610189 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 75 1.0926251 1.1056973 1.0851284 6 C 6 C 30 1.5306216 1.5378594 1.5240304 6 C 7 N 9 1.4526544 1.4657998 1.4377133 7 N 42 Mo 3 1.9351857 2.0323269 1.7610189 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -11.19 11.06 13.70 15.11 25.75 33.76 eigval : 37.32 41.57 46.56 48.82 51.78 60.59 eigval : 70.52 73.44 84.19 91.45 98.28 106.56 eigval : 114.62 121.80 135.91 136.85 142.46 149.96 eigval : 155.78 166.24 174.40 177.64 179.29 184.80 eigval : 192.55 196.00 201.96 204.53 214.36 214.78 eigval : 217.89 222.81 228.62 230.26 233.70 237.54 eigval : 247.87 251.63 259.19 265.44 266.43 272.62 eigval : 285.28 290.11 306.06 310.50 314.53 327.19 eigval : 330.64 335.55 350.99 361.28 370.04 372.15 eigval : 377.58 391.86 398.01 406.97 417.10 418.81 eigval : 421.43 430.36 434.22 437.08 455.08 458.52 eigval : 459.68 466.33 478.98 488.03 497.18 504.03 eigval : 509.36 519.52 526.73 530.59 533.88 536.25 eigval : 557.99 562.68 581.00 583.19 599.50 614.44 eigval : 663.05 771.41 785.77 789.33 794.15 795.25 eigval : 799.47 802.90 807.95 819.83 820.80 821.71 eigval : 830.83 839.32 865.38 867.48 873.50 893.59 eigval : 901.58 903.89 907.37 913.99 917.04 918.94 eigval : 928.46 929.33 931.37 935.60 940.24 942.69 eigval : 944.53 946.02 949.44 955.67 957.01 961.27 eigval : 963.57 968.92 969.62 977.42 978.40 980.94 eigval : 982.47 986.63 993.14 995.24 998.45 1006.74 eigval : 1017.51 1020.11 1035.99 1042.35 1048.84 1059.77 eigval : 1064.67 1068.82 1069.81 1075.23 1086.64 1089.74 eigval : 1090.81 1096.99 1099.95 1103.78 1105.29 1106.24 eigval : 1111.17 1111.81 1116.67 1120.04 1124.44 1129.33 eigval : 1132.06 1137.85 1143.37 1145.08 1149.77 1150.27 eigval : 1153.76 1156.35 1158.45 1160.03 1164.57 1164.68 eigval : 1173.71 1180.11 1188.37 1190.82 1191.38 1195.22 eigval : 1201.06 1207.09 1211.56 1221.40 1223.80 1224.73 eigval : 1226.59 1230.14 1231.80 1234.35 1240.64 1245.87 eigval : 1249.21 1251.07 1253.35 1255.31 1259.51 1260.72 eigval : 1263.85 1267.55 1269.59 1276.13 1278.11 1284.73 eigval : 1290.73 1298.53 1302.11 1302.63 1304.83 1312.26 eigval : 1314.31 1316.72 1319.49 1322.22 1329.89 1336.20 eigval : 1337.04 1337.24 1341.39 1342.53 1343.50 1344.15 eigval : 1346.27 1349.29 1351.44 1352.40 1353.58 1358.26 eigval : 1359.32 1361.37 1361.71 1363.14 1363.79 1364.84 eigval : 1368.77 1369.80 1377.67 1381.36 1385.82 1398.02 eigval : 1404.12 1409.33 1454.69 1455.92 1458.76 1460.38 eigval : 1462.68 1465.58 1468.68 1473.61 1475.20 1478.51 eigval : 1480.01 1481.40 1483.33 1484.83 1486.61 1487.19 eigval : 1487.71 1488.35 1489.30 1490.78 1492.51 1493.47 eigval : 1494.89 1496.40 1497.75 1499.71 1500.03 1500.78 eigval : 1501.57 1501.91 1502.95 1503.80 1506.24 1506.87 eigval : 1509.57 1510.13 1514.54 1515.69 1521.72 2764.97 eigval : 2773.91 2790.27 2796.45 2808.52 2834.23 2857.97 eigval : 2885.68 2901.98 2902.37 2907.91 2912.82 2916.77 eigval : 2922.49 2933.71 2945.17 2947.31 2950.02 2951.93 eigval : 2952.17 2954.39 2954.97 2954.98 2956.77 2958.52 eigval : 2959.05 2960.33 2961.94 2962.94 2963.66 2967.50 eigval : 2968.18 2968.89 2970.81 2970.98 2971.65 2971.97 eigval : 2972.36 2973.86 2973.96 2974.39 2974.71 2975.92 eigval : 2976.02 2976.89 2977.39 2978.47 2978.74 2979.78 eigval : 2981.88 2982.21 2984.28 2985.32 2986.60 2987.69 eigval : 2989.69 2994.96 3004.78 3009.25 3011.39 3013.02 eigval : 3013.64 3015.23 3018.40 3021.29 3022.85 3022.97 eigval : 3026.36 3030.54 3031.60 3032.63 3038.27 3038.62 eigval : 3049.92 3055.02 3349.95 reduced masses (amu) 1: 13.83 2: 16.88 3: 13.47 4: 18.78 5: 17.08 6: 18.83 7: 10.64 8: 13.01 9: 13.86 10: 12.80 11: 11.21 12: 10.17 13: 9.01 14: 9.58 15: 10.26 16: 14.16 17: 16.44 18: 12.54 19: 9.35 20: 12.12 21: 11.64 22: 11.12 23: 14.04 24: 11.74 25: 9.48 26: 12.11 27: 9.73 28: 19.64 29: 8.43 30: 19.95 31: 16.31 32: 10.45 33: 9.15 34: 5.76 35: 7.49 36: 20.39 37: 8.34 38: 11.21 39: 14.61 40: 12.02 41: 12.90 42: 24.34 43: 15.47 44: 9.77 45: 9.59 46: 11.22 47: 7.17 48: 9.96 49: 10.45 50: 7.53 51: 12.49 52: 7.90 53: 11.73 54: 15.06 55: 11.23 56: 17.60 57: 12.77 58: 12.87 59: 7.59 60: 7.26 61: 8.97 62: 7.72 63: 9.20 64: 11.98 65: 9.17 66: 8.96 67: 9.03 68: 9.17 69: 8.95 70: 8.55 71: 8.40 72: 8.45 73: 8.89 74: 8.91 75: 9.02 76: 9.20 77: 9.31 78: 8.15 79: 9.63 80: 9.41 81: 8.20 82: 8.08 83: 6.01 84: 9.31 85: 8.24 86: 9.34 87: 9.15 88: 10.00 89: 8.08 90: 9.23 91: 9.23 92: 8.51 93: 8.85 94: 7.69 95: 7.66 96: 8.47 97: 3.23 98: 7.45 99: 3.95 100: 7.70 101: 3.85 102: 5.98 103: 6.59 104: 3.88 105: 4.42 106: 4.85 107: 6.37 108: 8.45 109: 5.74 110: 7.34 111: 7.15 112: 6.80 113: 22.51 114: 5.93 115: 8.08 116: 8.34 117: 7.76 118: 7.56 119: 6.84 120: 6.67 121: 6.55 122: 6.36 123: 3.84 124: 6.00 125: 5.28 126: 5.40 127: 6.42 128: 5.56 129: 6.23 130: 6.77 131: 7.58 132: 7.77 133: 7.39 134: 7.14 135: 7.17 136: 6.43 137: 6.59 138: 7.26 139: 6.58 140: 6.95 141: 5.24 142: 5.44 143: 5.83 144: 4.49 145: 5.46 146: 5.20 147: 7.91 148: 7.20 149: 8.03 150: 8.02 151: 7.33 152: 9.22 153: 1.57 154: 9.24 155: 5.83 156: 4.98 157: 6.79 158: 8.23 159: 8.67 160: 6.80 161: 6.76 162: 6.78 163: 3.43 164: 5.89 165: 2.27 166: 8.62 167: 7.95 168: 6.61 169: 7.65 170: 7.72 171: 7.81 172: 8.00 173: 7.59 174: 7.83 175: 8.65 176: 6.43 177: 6.87 178: 6.55 179: 7.86 180: 8.17 181: 6.87 182: 7.04 183: 6.40 184: 7.26 185: 7.37 186: 5.13 187: 4.79 188: 5.25 189: 4.80 190: 5.52 191: 5.16 192: 4.69 193: 4.41 194: 4.36 195: 6.82 196: 4.95 197: 3.21 198: 4.33 199: 3.70 200: 3.26 201: 4.65 202: 3.08 203: 4.53 204: 4.28 205: 4.74 206: 4.60 207: 5.10 208: 3.32 209: 4.70 210: 4.04 211: 3.85 212: 3.39 213: 3.67 214: 3.61 215: 3.33 216: 3.67 217: 3.75 218: 3.23 219: 3.73 220: 3.46 221: 3.94 222: 4.24 223: 4.30 224: 4.30 225: 4.61 226: 4.53 227: 4.34 228: 3.83 229: 3.76 230: 4.87 231: 4.39 232: 4.93 233: 4.97 234: 4.72 235: 5.29 236: 4.55 237: 4.87 238: 4.81 239: 4.78 240: 5.00 241: 5.32 242: 4.67 243: 3.33 244: 3.31 245: 3.25 246: 3.01 247: 2.97 248: 2.90 249: 1.85 250: 1.66 251: 1.73 252: 1.86 253: 1.82 254: 1.73 255: 1.83 256: 1.70 257: 1.76 258: 1.75 259: 1.84 260: 1.82 261: 1.82 262: 1.94 263: 1.70 264: 1.85 265: 1.79 266: 1.98 267: 1.89 268: 1.86 269: 1.91 270: 1.78 271: 1.90 272: 1.80 273: 1.82 274: 1.91 275: 1.86 276: 1.82 277: 1.93 278: 1.82 279: 1.67 280: 1.77 281: 1.95 282: 1.65 283: 1.74 284: 1.64 285: 1.94 286: 1.94 287: 1.70 288: 1.73 289: 1.77 290: 1.74 291: 1.75 292: 1.71 293: 1.71 294: 1.72 295: 1.59 296: 1.63 297: 1.74 298: 1.74 299: 1.66 300: 1.75 301: 1.77 302: 1.80 303: 1.87 304: 1.92 305: 1.71 306: 1.93 307: 1.92 308: 1.91 309: 1.92 310: 1.93 311: 1.96 312: 1.94 313: 1.96 314: 1.91 315: 1.87 316: 1.79 317: 1.96 318: 1.93 319: 1.92 320: 1.49 321: 1.55 322: 1.68 323: 1.73 324: 1.65 325: 1.71 326: 1.75 327: 1.76 328: 1.58 329: 1.76 330: 1.71 331: 1.67 332: 1.67 333: 1.51 334: 1.61 335: 1.52 336: 1.54 337: 1.58 338: 1.50 339: 1.57 340: 1.57 341: 1.56 342: 1.55 343: 1.51 344: 1.57 345: 1.81 346: 1.72 347: 1.85 348: 1.63 349: 1.83 350: 1.80 351: 1.92 352: 1.79 353: 1.85 354: 1.68 355: 1.75 356: 1.35 357: 1.83 358: 1.92 359: 1.29 360: 1.34 361: 1.72 362: 1.71 363: 1.94 IR intensities (km·mol⁻¹) 1: 0.00 2: 0.10 3: 0.06 4: 0.01 5: 0.09 6: 0.13 7: 0.11 8: 0.02 9: 0.13 10: 0.29 11: 0.17 12: 0.09 13: 0.08 14: 0.27 15: 0.09 16: 0.10 17: 0.06 18: 0.26 19: 0.08 20: 0.53 21: 0.31 22: 0.03 23: 0.19 24: 0.64 25: 0.13 26: 2.40 27: 0.59 28: 0.54 29: 0.54 30: 13.23 31: 3.44 32: 2.20 33: 0.78 34: 0.67 35: 1.69 36: 6.11 37: 1.86 38: 2.73 39: 5.08 40: 2.62 41: 5.21 42: 16.41 43: 3.72 44: 0.76 45: 1.04 46: 5.00 47: 2.93 48: 0.79 49: 8.71 50: 2.88 51: 4.73 52: 2.15 53: 13.88 54: 23.93 55: 5.49 56: 36.47 57: 32.41 58: 18.65 59: 1.75 60: 2.02 61: 10.21 62: 11.77 63: 3.42 64: 19.10 65: 16.37 66: 0.33 67: 5.76 68: 0.93 69: 12.02 70: 1.79 71: 1.41 72: 4.38 73: 4.59 74: 0.99 75: 2.25 76: 4.04 77: 1.61 78: 4.69 79: 2.94 80: 3.14 81: 14.65 82: 18.27 83: 76.44 84: 4.25 85: 1.15 86: 10.33 87: 6.35 88: 16.02 89: 5.46 90: 25.81 91: 4.18 92: 8.93 93: 5.07 94: 0.84 95: 0.63 96: 4.15 97: 85.45 98: 6.65 99: 6.35 100: 17.95 101: 5.22 102: 17.49 103: 17.44 104: 13.15 105: 10.52 106: 1.05 107: 4.57 108: 8.86 109: 1.76 110: 5.11 111: 27.79 112: 19.64 113:158.89 114: 4.05 115: 0.94 116: 2.65 117: 0.87 118: 0.59 119: 1.64 120: 4.35 121: 0.71 122: 1.22 123: 6.85 124: 2.74 125: 6.23 126: 5.83 127: 2.28 128: 1.98 129: 5.37 130: 2.64 131: 2.54 132: 5.37 133: 3.04 134: 2.12 135: 6.62 136: 5.66 137: 5.85 138: 27.28 139: 31.42 140: 11.64 141: 2.96 142: 6.96 143: 12.17 144: 2.97 145: 5.26 146: 10.48 147: 2.27 148: 0.96 149: 9.30 150: 5.64 151: 11.67 152: 15.52 153: 0.17 154: 13.07 155: 9.04 156: 5.18 157: 5.15 158: 10.29 159: 14.27 160: 22.25 161: 12.15 162: 2.62 163: 2.31 164: 3.23 165: 4.58 166: 31.00 167: 29.05 168: 19.05 169: 10.05 170: 20.49 171: 1.04 172: 8.86 173: 82.33 174: 8.27 175: 1.43 176: 9.60 177: 5.88 178: 5.06 179: 34.25 180: 41.21 181: 8.14 182: 37.61 183: 51.82 184: 95.69 185: 75.82 186: 11.56 187: 20.84 188: 1.66 189: 5.12 190: 21.09 191: 27.58 192: 31.85 193: 4.34 194: 6.85 195: 31.44 196: 2.90 197: 1.18 198: 15.45 199: 0.81 200: 2.29 201: 33.03 202: 2.59 203: 5.55 204: 8.22 205: 18.90 206: 2.20 207: 20.39 208: 1.82 209: 12.52 210: 29.23 211: 24.17 212: 18.80 213: 17.51 214: 1.50 215: 11.72 216: 22.33 217: 6.87 218: 0.94 219: 12.82 220: 3.64 221: 5.56 222: 10.92 223: 7.92 224: 8.73 225: 10.50 226: 12.94 227: 12.80 228: 5.36 229: 14.71 230: 1.08 231: 4.68 232: 3.93 233: 3.45 234: 0.22 235: 0.53 236: 13.52 237: 4.28 238: 5.02 239: 2.37 240: 3.38 241: 2.70 242: 2.38 243: 3.40 244: 0.56 245: 4.71 246: 3.00 247: 3.47 248: 2.57 249: 0.86 250: 0.62 251: 2.29 252: 2.82 253: 5.65 254: 2.42 255: 2.82 256: 5.19 257: 3.07 258: 4.18 259: 4.04 260: 2.54 261: 2.07 262: 0.05 263: 1.37 264: 0.39 265: 0.76 266: 2.23 267: 1.62 268: 0.90 269: 1.60 270: 0.36 271: 0.44 272: 4.59 273: 2.98 274: 1.50 275: 1.72 276: 0.67 277: 0.81 278: 0.80 279: 1.75 280: 2.64 281: 0.06 282: 1.06 283: 2.62 284: 0.56 285: 1.00 286: 0.46 287: 9.09 288: 82.41 289:109.76 290: 40.80 291: 78.89 292:143.94 293:171.00 294:177.67 295:140.60 296:109.31 297: 81.66 298: 61.13 299:117.78 300: 60.61 301: 7.80 302: 16.56 303: 50.11 304: 13.20 305: 21.78 306: 32.34 307: 61.36 308: 30.74 309: 26.30 310: 6.59 311: 17.20 312: 7.19 313: 41.29 314: 14.85 315: 15.75 316: 54.66 317: 73.36 318: 47.27 319: 19.15 320: 87.16 321: 53.01 322: 75.31 323: 27.86 324: 53.88 325:101.81 326: 13.71 327: 32.86 328: 90.80 329: 92.74 330:424.79 331: 82.88 332:125.31 333: 76.03 334: 61.87 335:198.85 336: 38.01 337:239.21 338: 25.42 339:110.18 340:182.38 341:195.92 342:140.65 343: 71.12 344:163.11 345: 64.81 346: 57.45 347: 17.09 348: 68.04 349: 48.24 350: 31.57 351:105.16 352: 45.33 353: 33.04 354:133.14 355: 82.84 356: 86.97 357: 72.89 358: 61.19 359: 71.31 360: 24.95 361: 9.49 362: 8.21 363: 39.73 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: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 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 inverting freq 1 11.189671882108980 ................................................... : SETUP : :.................................................: : # frequencies 357 : : # 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 11.19 -2.32191 ( 0.25%) -1.49999 ( 99.75%) -1.50205 2 11.06 -2.32906 ( 0.24%) -1.50357 ( 99.76%) -1.50554 3 13.70 -2.20189 ( 0.56%) -1.43997 ( 99.44%) -1.44425 4 15.11 -2.14410 ( 0.83%) -1.41107 ( 99.17%) -1.41713 5 25.75 -1.82843 ( 6.57%) -1.25312 ( 93.43%) -1.29093 6 33.76 -1.66824 ( 17.21%) -1.17289 ( 82.79%) -1.25812 7 37.32 -1.60899 ( 23.68%) -1.14320 ( 76.32%) -1.25351 8 41.57 -1.54522 ( 32.34%) -1.11122 ( 67.66%) -1.25156 9 46.56 -1.47836 ( 42.92%) -1.07766 ( 57.08%) -1.24963 10 48.82 -1.45037 ( 47.62%) -1.06361 ( 52.38%) -1.24777 11 51.78 -1.41568 ( 53.49%) -1.04618 ( 46.51%) -1.24383 12 60.59 -1.32310 ( 68.33%) -0.99961 ( 31.67%) -1.22064 13 70.52 -1.23394 ( 79.83%) -0.95465 ( 20.17%) -1.17761 14 73.44 -1.21015 ( 82.32%) -0.94264 ( 17.68%) -1.16284 15 84.19 -1.13024 ( 88.93%) -0.90220 ( 11.07%) -1.10501 16 91.45 -1.08191 ( 91.80%) -0.87767 ( 8.20%) -1.06516 17 98.28 -1.04002 ( 93.72%) -0.85636 ( 6.28%) -1.02848 18 106.56 -0.99302 ( 95.38%) -0.83238 ( 4.62%) -0.98560 19 114.62 -0.95083 ( 96.51%) -0.81078 ( 3.49%) -0.94593 20 121.80 -0.91579 ( 97.24%) -0.79278 ( 2.76%) -0.91239 21 135.91 -0.85289 ( 98.20%) -0.76031 ( 1.80%) -0.85123 22 136.85 -0.84897 ( 98.25%) -0.75827 ( 1.75%) -0.84738 23 142.46 -0.82605 ( 98.51%) -0.74637 ( 1.49%) -0.82486 24 149.96 -0.79689 ( 98.78%) -0.73118 ( 1.22%) -0.79608 25 155.78 -0.77530 ( 98.95%) -0.71988 ( 1.05%) -0.77472 26 166.24 -0.73869 ( 99.19%) -0.70064 ( 0.81%) -0.73838 27 174.40 -0.71183 ( 99.33%) -0.68644 ( 0.67%) -0.71166 28 177.64 -0.70158 ( 99.38%) -0.68100 ( 0.62%) -0.70145 29 179.29 -0.69640 ( 99.40%) -0.67824 ( 0.60%) -0.69629 30 184.80 -0.67960 ( 99.47%) -0.66929 ( 0.53%) -0.67954 31 192.55 -0.65688 ( 99.55%) -0.65712 ( 0.45%) -0.65688 32 196.00 -0.64709 ( 99.58%) -0.65186 ( 0.42%) -0.64711 33 201.96 -0.63064 ( 99.63%) -0.64298 ( 0.37%) -0.63069 34 204.53 -0.62370 ( 99.64%) -0.63923 ( 0.36%) -0.62376 35 214.36 -0.59815 ( 99.70%) -0.62533 ( 0.30%) -0.59823 36 214.78 -0.59710 ( 99.71%) -0.62475 ( 0.29%) -0.59718 37 217.89 -0.58931 ( 99.72%) -0.62049 ( 0.28%) -0.58939 38 222.81 -0.57727 ( 99.75%) -0.61388 ( 0.25%) -0.57736 39 228.62 -0.56344 ( 99.77%) -0.60626 ( 0.23%) -0.56354 40 230.26 -0.55960 ( 99.78%) -0.60413 ( 0.22%) -0.55970 41 233.70 -0.55168 ( 99.79%) -0.59974 ( 0.21%) -0.55178 42 237.54 -0.54301 ( 99.80%) -0.59491 ( 0.20%) -0.54311 43 247.87 -0.52047 ( 99.83%) -0.58230 ( 0.17%) -0.52057 44 251.63 -0.51256 ( 99.84%) -0.57784 ( 0.16%) -0.51266 45 259.19 -0.49708 ( 99.86%) -0.56907 ( 0.14%) -0.49718 46 265.44 -0.48471 ( 99.87%) -0.56201 ( 0.13%) -0.48481 47 266.43 -0.48279 ( 99.88%) -0.56091 ( 0.12%) -0.48288 48 272.62 -0.47094 ( 99.89%) -0.55411 ( 0.11%) -0.47104 49 285.28 -0.44776 ( 99.91%) -0.54066 ( 0.09%) -0.44784 50 290.11 -0.43928 ( 99.91%) -0.53569 ( 0.09%) -0.43936 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.173E+24 30320.079 186.304 189.219 ROT 0.676E+08 888.752 2.981 38.810 INT 0.117E+32 31208.832 189.285 228.029 TR 0.183E+29 1481.254 4.968 45.544 TOT 32690.0855 194.2533 273.5730 1144.6295 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.520950E-01 0.114608E+01 0.129983E+00 0.101609E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -138.186451153835 Eh :: ::.................................................:: :: total energy -139.202545877638 Eh :: :: zero point energy 1.093983120923 Eh :: :: G(RRHO) w/o ZPVE -0.077888397120 Eh :: :: G(RRHO) contrib. 1.016094723803 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -139.202545877638 Eh | | TOTAL ENTHALPY -138.056467789432 Eh | | TOTAL FREE ENERGY -138.186451153835 Eh | | GRADIENT NORM 0.000394364798 Eh/α | | HOMO-LUMO GAP 1.129236780058 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:28.965 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 49.089 sec * cpu-time: 0 d, 0 h, 6 min, 22.125 sec * ratio c/w: 7.784 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.116 sec * cpu-time: 0 d, 0 h, 0 min, 0.908 sec * ratio c/w: 7.844 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.185 sec * cpu-time: 0 d, 0 h, 0 min, 57.365 sec * ratio c/w: 7.984 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 41.238 sec * cpu-time: 0 d, 0 h, 5 min, 22.041 sec * ratio c/w: 7.809 speedup