----------------------------------------------------------- | ===================== | | 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 09:46:23.749 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node069 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 242 : : # atomic orbitals 241 : : # shells 139 : : # electrons 250 : : 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 -136.6649977 -0.136665E+03 0.341E-05 0.21 0.0 T 2 -136.6649977 0.109424E-10 0.431E-05 0.21 246.2 T 3 -136.6649977 -0.148077E-10 0.162E-05 0.21 655.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6876792 -18.7127 ... ... ... ... 119 2.0000 -0.3718568 -10.1187 120 2.0000 -0.3707607 -10.0889 121 2.0000 -0.3640831 -9.9072 122 2.0000 -0.3616379 -9.8407 123 2.0000 -0.3435435 -9.3483 124 2.0000 -0.3276939 -8.9170 125 1.9669 -0.3051780 -8.3043 (HOMO) 126 0.0321 -0.2973880 -8.0923 (LUMO) 127 0.0006 -0.2935274 -7.9873 128 0.0004 -0.2931848 -7.9780 129 -0.2634315 -7.1683 130 -0.2597879 -7.0692 ... ... ... 241 1.4209521 38.6661 ------------------------------------------------------------- HL-Gap 0.0077900 Eh 0.2120 eV Fermi-level -0.3012971 Eh -8.1987 eV SCC (total) 0 d, 0 h, 0 min, 0.137 sec SCC setup ... 0 min, 0.003 sec ( 2.352%) Dispersion ... 0 min, 0.002 sec ( 1.774%) classical contributions ... 0 min, 0.000 sec ( 0.337%) integral evaluation ... 0 min, 0.020 sec ( 14.593%) iterations ... 0 min, 0.064 sec ( 46.935%) molecular gradient ... 0 min, 0.045 sec ( 33.107%) printout ... 0 min, 0.001 sec ( 0.870%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -134.820561920706 Eh :: :: total w/o Gsasa/hb -134.779459460185 Eh :: :: gradient norm 0.087854470681 Eh/a0 :: :: HOMO-LUMO gap 0.211977288881 eV :: ::.................................................:: :: SCC energy -136.664997686305 Eh :: :: -> isotropic ES 0.147028758804 Eh :: :: -> anisotropic ES 0.027219044497 Eh :: :: -> anisotropic XC 0.111764626602 Eh :: :: -> dispersion -0.136848640493 Eh :: :: -> Gsolv -0.067431229998 Eh :: :: -> Gelec -0.026328769476 Eh :: :: -> Gsasa -0.045626340393 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.836023852839 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 267 : : ANC micro-cycles 20 : : degrees of freedom 261 : :.................................................: : 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 9.9705119755273876E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010096 0.010153 0.010253 0.010330 0.010502 0.010614 0.010658 0.010800 0.010824 0.011113 0.011242 Highest eigenvalues 2.068962 2.070094 2.098281 2.127821 2.128044 2.128318 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -136.6649977 -0.136665E+03 0.197E-05 0.21 0.0 T 2 -136.6649977 0.939906E-10 0.543E-05 0.21 195.1 T 3 -136.6649977 -0.108685E-09 0.595E-06 0.21 1781.7 T SCC iter. ... 0 min, 0.036 sec gradient ... 0 min, 0.043 sec * total energy : -134.8205619 Eh change -0.9663381E-12 Eh gradient norm : 0.0878545 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3614605 α lambda -0.1961631E-01 maximum displ.: 0.1584186 α in ANC's #58, #138, #67, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -136.7755600 -0.136776E+03 0.218E-01 0.21 0.0 T 2 -136.7754444 0.115678E-03 0.256E-01 0.27 1.0 T 3 -136.7760847 -0.640326E-03 0.872E-02 0.23 1.0 T 4 -136.7759899 0.947871E-04 0.696E-02 0.21 1.0 T 5 -136.7760677 -0.778254E-04 0.585E-02 0.24 1.0 T 6 -136.7761391 -0.713302E-04 0.111E-02 0.24 1.0 T 7 -136.7761449 -0.588622E-05 0.570E-03 0.23 1.9 T 8 -136.7761460 -0.104994E-05 0.359E-03 0.23 3.0 T 9 -136.7761459 0.139371E-06 0.263E-03 0.23 4.0 T 10 -136.7761461 -0.230484E-06 0.781E-04 0.23 13.6 T 11 -136.7761461 0.570478E-08 0.631E-04 0.23 16.8 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.044 sec * total energy : -134.8339433 Eh change -0.1338137E-01 Eh gradient norm : 0.0327911 Eh/α predicted -0.1109115E-01 ( -17.11%) displ. norm : 0.3531713 α lambda -0.5519814E-02 maximum displ.: 0.1480175 α in ANC's #58, #15, #31, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -136.8304508 -0.136830E+03 0.165E-01 0.20 0.0 T 2 -136.8303061 0.144630E-03 0.171E-01 0.30 1.0 T 3 -136.8308563 -0.550209E-03 0.685E-02 0.25 1.0 T 4 -136.8307425 0.113810E-03 0.581E-02 0.21 1.0 T 5 -136.8308719 -0.129401E-03 0.457E-02 0.25 1.0 T 6 -136.8309309 -0.589592E-04 0.845E-03 0.25 1.3 T 7 -136.8309347 -0.380749E-05 0.495E-03 0.24 2.1 T 8 -136.8309338 0.924196E-06 0.493E-03 0.24 2.2 T 9 -136.8309349 -0.112494E-05 0.221E-03 0.24 4.8 T 10 -136.8309351 -0.167382E-06 0.106E-03 0.24 10.0 T 11 -136.8309351 -0.307768E-07 0.588E-04 0.24 18.0 T 12 -136.8309351 -0.885984E-08 0.339E-04 0.24 31.3 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.039 sec * total energy : -134.8370150 Eh change -0.3071730E-02 Eh gradient norm : 0.0136809 Eh/α predicted -0.3105972E-02 ( 1.11%) displ. norm : 0.3682422 α lambda -0.2325823E-02 maximum displ.: 0.1079747 α in ANC's #36, #12, #15, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -136.8427801 -0.136843E+03 0.376E-01 0.20 0.0 T 2 -136.8419845 0.795672E-03 0.679E-01 0.33 1.0 T 3 -136.8434392 -0.145469E-02 0.679E-02 0.28 1.0 T 4 -136.8430249 0.414290E-03 0.103E-01 0.19 1.0 T 5 -136.8434979 -0.472986E-03 0.400E-02 0.24 1.0 T 6 -136.8435179 -0.200172E-04 0.887E-03 0.24 1.2 T 7 -136.8435194 -0.148264E-05 0.735E-03 0.24 1.4 T 8 -136.8435203 -0.942128E-06 0.258E-03 0.24 4.1 T 9 -136.8435202 0.116150E-06 0.251E-03 0.24 4.2 T 10 -136.8435203 -0.158242E-06 0.112E-03 0.24 9.5 T 11 -136.8435204 -0.350521E-07 0.334E-04 0.24 31.7 T 12 -136.8435204 -0.206106E-08 0.154E-04 0.24 68.6 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.040 sec * total energy : -134.8367542 Eh change 0.2607692E-03 Eh gradient norm : 0.0280406 Eh/α predicted -0.1320605E-02 (-606.43%) displ. norm : 0.2039041 α lambda -0.2790581E-02 maximum displ.: 0.0890522 α in ANC's #15, #36, #47, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -136.8368994 -0.136837E+03 0.159E-01 0.23 0.0 T 2 -136.8366857 0.213743E-03 0.285E-01 0.24 1.0 T 3 -136.8370013 -0.315646E-03 0.340E-02 0.24 1.0 T 4 -136.8369757 0.255635E-04 0.274E-02 0.23 1.0 T 5 -136.8370017 -0.259461E-04 0.110E-02 0.24 1.0 T 6 -136.8370056 -0.394529E-05 0.548E-03 0.24 1.9 T 7 -136.8370059 -0.300329E-06 0.185E-03 0.24 5.7 T 8 -136.8370059 0.416056E-07 0.161E-03 0.24 6.6 T 9 -136.8370060 -0.724258E-07 0.335E-04 0.24 31.6 T 10 -136.8370060 -0.896648E-09 0.255E-04 0.24 41.6 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.044 sec * total energy : -134.8383877 Eh change -0.1633494E-02 Eh gradient norm : 0.0093005 Eh/α predicted -0.1453306E-02 ( -11.03%) displ. norm : 0.2662019 α lambda -0.6868863E-03 maximum displ.: 0.1411514 α in ANC's #15, #4, #8, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -136.8306732 -0.136831E+03 0.961E-02 0.22 0.0 T 2 -136.8305987 0.744310E-04 0.158E-01 0.26 1.0 T 3 -136.8307191 -0.120332E-03 0.241E-02 0.24 1.0 T 4 -136.8307008 0.182763E-04 0.247E-02 0.23 1.0 T 5 -136.8307219 -0.211037E-04 0.722E-03 0.24 1.5 T 6 -136.8307224 -0.502090E-06 0.318E-03 0.24 3.3 T 7 -136.8307226 -0.233403E-06 0.150E-03 0.24 7.1 T 8 -136.8307226 -0.153408E-07 0.132E-03 0.24 8.0 T 9 -136.8307227 -0.147997E-07 0.336E-04 0.24 31.6 T 10 -136.8307227 -0.128497E-08 0.222E-04 0.24 47.8 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.047 sec * total energy : -134.8388871 Eh change -0.4993123E-03 Eh gradient norm : 0.0081761 Eh/α predicted -0.3677842E-03 ( -26.34%) displ. norm : 0.4796988 α lambda -0.8805964E-03 maximum displ.: 0.2267673 α in ANC's #15, #4, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -136.8273654 -0.136827E+03 0.713E-02 0.23 0.0 T 2 -136.8273362 0.291532E-04 0.509E-02 0.27 1.0 T 3 -136.8272875 0.487262E-04 0.614E-02 0.22 1.0 T 4 -136.8274001 -0.112578E-03 0.286E-02 0.24 1.0 T 5 -136.8274216 -0.215191E-04 0.103E-02 0.25 1.0 T 6 -136.8274230 -0.140977E-05 0.380E-03 0.25 2.8 T 7 -136.8274235 -0.482242E-06 0.231E-03 0.24 4.6 T 8 -136.8274236 -0.167134E-06 0.134E-03 0.24 7.9 T 9 -136.8274237 -0.405869E-07 0.446E-04 0.24 23.8 T 10 -136.8274237 -0.401144E-08 0.221E-04 0.24 47.9 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.046 sec * total energy : -134.8393924 Eh change -0.5053614E-03 Eh gradient norm : 0.0131383 Eh/α predicted -0.5416188E-03 ( 7.17%) displ. norm : 0.4760442 α lambda -0.8416246E-03 maximum displ.: 0.2238308 α in ANC's #15, #4, #8, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -136.8242205 -0.136824E+03 0.225E-01 0.20 0.0 T 2 -136.8237820 0.438518E-03 0.351E-01 0.37 1.0 T 3 -136.8248042 -0.102222E-02 0.570E-02 0.28 1.0 T 4 -136.8245675 0.236687E-03 0.819E-02 0.21 1.0 T 5 -136.8248753 -0.307789E-03 0.338E-02 0.24 1.0 T 6 -136.8248938 -0.185559E-04 0.125E-02 0.24 1.0 T 7 -136.8248958 -0.199183E-05 0.609E-03 0.25 1.7 T 8 -136.8248963 -0.492212E-06 0.281E-03 0.25 3.8 T 9 -136.8248963 -0.213473E-08 0.150E-03 0.25 7.1 T 10 -136.8248963 0.287974E-08 0.108E-03 0.25 9.8 T 11 -136.8248964 -0.606600E-07 0.342E-04 0.25 31.0 T 12 -136.8248964 -0.434102E-08 0.134E-04 0.25 79.1 T SCC iter. ... 0 min, 0.267 sec gradient ... 0 min, 0.047 sec * total energy : -134.8397247 Eh change -0.3323338E-03 Eh gradient norm : 0.0137275 Eh/α predicted -0.5161800E-03 ( 55.32%) displ. norm : 0.1872613 α lambda -0.5957618E-03 maximum displ.: 0.0784843 α in ANC's #4, #11, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -136.8314730 -0.136831E+03 0.771E-02 0.26 0.0 T 2 -136.8312479 0.225046E-03 0.138E-01 0.24 1.0 T 3 -136.8315467 -0.298805E-03 0.231E-02 0.25 1.0 T 4 -136.8315478 -0.108682E-05 0.224E-02 0.25 1.0 T 5 -136.8315501 -0.226850E-05 0.893E-03 0.25 1.2 T 6 -136.8315512 -0.107992E-05 0.309E-03 0.25 3.4 T 7 -136.8315515 -0.354975E-06 0.144E-03 0.25 7.4 T 8 -136.8315516 -0.513305E-07 0.627E-04 0.25 16.9 T 9 -136.8315516 -0.826074E-08 0.294E-04 0.25 36.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.039 sec * total energy : -134.8401122 Eh change -0.3874936E-03 Eh gradient norm : 0.0053577 Eh/α predicted -0.3083274E-03 ( -20.43%) displ. norm : 0.3393169 α lambda -0.3904456E-03 maximum displ.: 0.1528228 α in ANC's #4, #11, #8, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -136.8364622 -0.136836E+03 0.424E-02 0.25 0.0 T 2 -136.8364651 -0.294320E-05 0.289E-02 0.26 1.0 T 3 -136.8364690 -0.391817E-05 0.227E-02 0.25 1.0 T 4 -136.8364736 -0.455262E-05 0.128E-02 0.26 1.0 T 5 -136.8364769 -0.330646E-05 0.463E-03 0.26 2.3 T 6 -136.8364773 -0.382010E-06 0.171E-03 0.26 6.2 T 7 -136.8364773 -0.837085E-07 0.946E-04 0.26 11.2 T 8 -136.8364774 -0.155592E-07 0.617E-04 0.26 17.2 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.046 sec * total energy : -134.8404198 Eh change -0.3075798E-03 Eh gradient norm : 0.0054739 Eh/α predicted -0.2177010E-03 ( -29.22%) displ. norm : 0.4507829 α lambda -0.4158049E-03 maximum displ.: 0.2031191 α in ANC's #4, #11, #1, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -136.8381154 -0.136838E+03 0.558E-02 0.25 0.0 T 2 -136.8381171 -0.169324E-05 0.417E-02 0.28 1.0 T 3 -136.8381304 -0.132189E-04 0.358E-02 0.25 1.0 T 4 -136.8381340 -0.362887E-05 0.197E-02 0.26 1.0 T 5 -136.8381432 -0.924865E-05 0.573E-03 0.26 1.9 T 6 -136.8381440 -0.791686E-06 0.216E-03 0.26 4.9 T 7 -136.8381441 -0.528193E-07 0.130E-03 0.26 8.2 T 8 -136.8381441 -0.240165E-07 0.713E-04 0.26 14.9 T 9 -136.8381441 -0.775910E-08 0.496E-04 0.26 21.4 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.044 sec * total energy : -134.8407501 Eh change -0.3303095E-03 Eh gradient norm : 0.0063790 Eh/α predicted -0.2501519E-03 ( -24.27%) displ. norm : 0.4973921 α lambda -0.3721836E-03 maximum displ.: 0.2273122 α in ANC's #4, #11, #1, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -136.8360061 -0.136836E+03 0.616E-02 0.26 0.0 T 2 -136.8360021 0.401908E-05 0.422E-02 0.30 1.0 T 3 -136.8360147 -0.126455E-04 0.420E-02 0.25 1.0 T 4 -136.8360495 -0.347654E-04 0.285E-02 0.27 1.0 T 5 -136.8360637 -0.141798E-04 0.501E-03 0.28 2.1 T 6 -136.8360655 -0.181506E-05 0.264E-03 0.27 4.0 T 7 -136.8360656 -0.629674E-07 0.146E-03 0.27 7.3 T 8 -136.8360656 -0.378188E-08 0.813E-04 0.27 13.0 T 9 -136.8360656 -0.193989E-07 0.491E-04 0.27 21.6 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.043 sec * total energy : -134.8410438 Eh change -0.2936617E-03 Eh gradient norm : 0.0055345 Eh/α predicted -0.2321314E-03 ( -20.95%) displ. norm : 0.4599253 α lambda -0.2912773E-03 maximum displ.: 0.2120421 α in ANC's #4, #1, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -136.8336932 -0.136834E+03 0.623E-02 0.27 0.0 T 2 -136.8336814 0.118026E-04 0.645E-02 0.31 1.0 T 3 -136.8337605 -0.791367E-04 0.373E-02 0.28 1.0 T 4 -136.8337264 0.340692E-04 0.223E-02 0.27 1.0 T 5 -136.8337623 -0.358727E-04 0.621E-03 0.28 1.7 T 6 -136.8337635 -0.119040E-05 0.356E-03 0.28 3.0 T 7 -136.8337638 -0.317029E-06 0.120E-03 0.28 8.8 T 8 -136.8337638 -0.429217E-07 0.786E-04 0.28 13.5 T 9 -136.8337638 -0.505338E-08 0.564E-04 0.28 18.8 T SCC iter. ... 0 min, 0.196 sec gradient ... 0 min, 0.043 sec * total energy : -134.8412664 Eh change -0.2226423E-03 Eh gradient norm : 0.0043625 Eh/α predicted -0.1764476E-03 ( -20.75%) displ. norm : 0.3641842 α lambda -0.2175649E-03 maximum displ.: 0.1871645 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -136.8326718 -0.136833E+03 0.603E-02 0.28 0.0 T 2 -136.8326560 0.157760E-04 0.839E-02 0.30 1.0 T 3 -136.8327077 -0.516261E-04 0.258E-02 0.29 1.0 T 4 -136.8326882 0.194123E-04 0.177E-02 0.28 1.0 T 5 -136.8327091 -0.208658E-04 0.561E-03 0.29 1.9 T 6 -136.8327097 -0.581591E-06 0.311E-03 0.29 3.4 T 7 -136.8327100 -0.275412E-06 0.868E-04 0.29 12.2 T 8 -136.8327100 -0.893971E-08 0.509E-04 0.29 20.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.047 sec * total energy : -134.8414389 Eh change -0.1724454E-03 Eh gradient norm : 0.0033301 Eh/α predicted -0.1232111E-03 ( -28.55%) displ. norm : 0.3389729 α lambda -0.2149037E-03 maximum displ.: 0.1933671 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -136.8328929 -0.136833E+03 0.681E-02 0.29 0.0 T 2 -136.8328762 0.166556E-04 0.106E-01 0.30 1.0 T 3 -136.8329114 -0.351733E-04 0.241E-02 0.29 1.0 T 4 -136.8329046 0.681677E-05 0.121E-02 0.29 1.0 T 5 -136.8329121 -0.754010E-05 0.406E-03 0.29 2.6 T 6 -136.8329125 -0.405789E-06 0.166E-03 0.29 6.4 T 7 -136.8329125 -0.320868E-07 0.110E-03 0.29 9.6 T 8 -136.8329126 -0.253685E-07 0.632E-04 0.29 16.8 T 9 -136.8329126 -0.511565E-08 0.340E-04 0.29 31.2 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.048 sec * total energy : -134.8416162 Eh change -0.1772799E-03 Eh gradient norm : 0.0034849 Eh/α predicted -0.1198006E-03 ( -32.42%) displ. norm : 0.3810726 α lambda -0.2426439E-03 maximum displ.: 0.2274270 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -136.8335640 -0.136834E+03 0.840E-02 0.30 0.0 T 2 -136.8335385 0.255221E-04 0.135E-01 0.30 1.0 T 3 -136.8335813 -0.427682E-04 0.275E-02 0.29 1.0 T 4 -136.8335796 0.169724E-05 0.136E-02 0.29 1.0 T 5 -136.8335820 -0.242422E-05 0.559E-03 0.29 1.9 T 6 -136.8335822 -0.193934E-06 0.142E-03 0.29 7.5 T 7 -136.8335822 -0.399467E-09 0.126E-03 0.29 8.4 T 8 -136.8335822 -0.201507E-07 0.632E-04 0.29 16.8 T 9 -136.8335822 -0.109247E-07 0.262E-04 0.29 40.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.046 sec * total energy : -134.8418184 Eh change -0.2022632E-03 Eh gradient norm : 0.0043432 Eh/α predicted -0.1389436E-03 ( -31.31%) displ. norm : 0.4236122 α lambda -0.2569511E-03 maximum displ.: 0.2591688 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -136.8342721 -0.136834E+03 0.890E-02 0.30 0.0 T 2 -136.8342361 0.359890E-04 0.143E-01 0.29 1.0 T 3 -136.8342912 -0.551583E-04 0.296E-02 0.29 1.0 T 4 -136.8342871 0.415633E-05 0.238E-02 0.30 1.0 T 5 -136.8342921 -0.499950E-05 0.444E-03 0.30 2.4 T 6 -136.8342924 -0.294826E-06 0.176E-03 0.30 6.0 T 7 -136.8342924 -0.111403E-07 0.154E-03 0.30 6.9 T 8 -136.8342924 -0.649944E-07 0.419E-04 0.30 25.3 T 9 -136.8342924 -0.570472E-08 0.247E-04 0.30 42.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.041 sec * total energy : -134.8420347 Eh change -0.2162574E-03 Eh gradient norm : 0.0044851 Eh/α predicted -0.1515349E-03 ( -29.93%) displ. norm : 0.4398040 α lambda -0.2491625E-03 maximum displ.: 0.2747734 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -136.8349941 -0.136835E+03 0.807E-02 0.30 0.0 T 2 -136.8349598 0.343159E-04 0.127E-01 0.30 1.0 T 3 -136.8350104 -0.506188E-04 0.287E-02 0.29 1.0 T 4 -136.8350059 0.451069E-05 0.264E-02 0.30 1.0 T 5 -136.8350114 -0.549190E-05 0.307E-03 0.30 3.5 T 6 -136.8350116 -0.190578E-06 0.180E-03 0.30 5.9 T 7 -136.8350116 -0.470337E-07 0.140E-03 0.30 7.5 T 8 -136.8350117 -0.564833E-07 0.351E-04 0.30 30.2 T 9 -136.8350117 -0.360680E-08 0.239E-04 0.30 44.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.044 sec * total energy : -134.8422421 Eh change -0.2073792E-03 Eh gradient norm : 0.0040451 Eh/α predicted -0.1486806E-03 ( -28.30%) displ. norm : 0.4201475 α lambda -0.2158703E-03 maximum displ.: 0.2662871 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -136.8357104 -0.136836E+03 0.584E-02 0.30 0.0 T 2 -136.8356905 0.198459E-04 0.815E-02 0.30 1.0 T 3 -136.8357192 -0.287202E-04 0.253E-02 0.30 1.0 T 4 -136.8357167 0.250634E-05 0.232E-02 0.30 1.0 T 5 -136.8357205 -0.378331E-05 0.264E-03 0.30 4.0 T 6 -136.8357207 -0.178865E-06 0.135E-03 0.30 7.8 T 7 -136.8357207 -0.271307E-07 0.119E-03 0.30 8.9 T 8 -136.8357208 -0.426174E-07 0.288E-04 0.30 36.8 T 9 -136.8357208 -0.325323E-08 0.179E-04 0.30 59.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.035 sec * total energy : -134.8424240 Eh change -0.1819518E-03 Eh gradient norm : 0.0033619 Eh/α predicted -0.1269917E-03 ( -30.21%) displ. norm : 0.4039236 α lambda -0.1930494E-03 maximum displ.: 0.2570862 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -136.8363039 -0.136836E+03 0.426E-02 0.30 0.0 T 2 -136.8362991 0.481427E-05 0.407E-02 0.30 1.0 T 3 -136.8363054 -0.633088E-05 0.280E-02 0.30 1.0 T 4 -136.8363067 -0.127629E-05 0.144E-02 0.30 1.0 T 5 -136.8363094 -0.272928E-05 0.376E-03 0.30 2.8 T 6 -136.8363096 -0.230745E-06 0.103E-03 0.30 10.3 T 7 -136.8363097 -0.264361E-07 0.800E-04 0.30 13.2 T 8 -136.8363097 -0.123662E-07 0.449E-04 0.30 23.6 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.035 sec * total energy : -134.8425917 Eh change -0.1676523E-03 Eh gradient norm : 0.0031404 Eh/α predicted -0.1122751E-03 ( -33.03%) displ. norm : 0.4248815 α lambda -0.1962063E-03 maximum displ.: 0.2695924 α in ANC's #1, #5, #4, ... * RMSD in coord.: 0.6203857 α energy gain -0.2202974E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9801673511023294E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010128 0.010196 0.010317 0.010440 0.010667 0.010774 0.010976 0.011050 0.011189 0.011485 0.011717 Highest eigenvalues 2.152906 2.164034 2.243606 2.245349 2.251370 2.284539 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -136.8364281 -0.136836E+03 0.419E-02 0.30 0.0 T 2 -136.8364283 -0.172419E-06 0.305E-02 0.31 1.0 T 3 -136.8364295 -0.124830E-05 0.292E-02 0.30 1.0 T 4 -136.8364305 -0.989063E-06 0.108E-02 0.30 1.0 T 5 -136.8364354 -0.486998E-05 0.316E-03 0.30 3.4 T 6 -136.8364356 -0.234172E-06 0.134E-03 0.30 7.9 T 7 -136.8364356 -0.375019E-07 0.577E-04 0.30 18.4 T 8 -136.8364356 -0.632386E-08 0.489E-04 0.30 21.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.035 sec * total energy : -134.8427632 Eh change -0.1715236E-03 Eh gradient norm : 0.0033208 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0630625 α lambda -0.6773406E-04 maximum displ.: 0.0380105 α in ANC's #1, #14, #17, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -136.8362020 -0.136836E+03 0.413E-02 0.30 0.0 T 2 -136.8361924 0.963298E-05 0.772E-02 0.30 1.0 T 3 -136.8362077 -0.152667E-04 0.817E-03 0.30 1.3 T 4 -136.8362070 0.631969E-06 0.821E-03 0.30 1.3 T 5 -136.8362079 -0.837371E-06 0.153E-03 0.30 6.9 T 6 -136.8362079 -0.621725E-07 0.651E-04 0.30 16.3 T 7 -136.8362079 -0.458161E-08 0.506E-04 0.30 21.0 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.035 sec * total energy : -134.8428177 Eh change -0.5453665E-04 Eh gradient norm : 0.0022460 Eh/α predicted -0.3413104E-04 ( -37.42%) displ. norm : 0.1485680 α lambda -0.1100896E-03 maximum displ.: 0.0956703 α in ANC's #1, #5, #14, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -136.8356779 -0.136836E+03 0.558E-02 0.30 0.0 T 2 -136.8356604 0.175341E-04 0.978E-02 0.31 1.0 T 3 -136.8356897 -0.292966E-04 0.146E-02 0.31 1.0 T 4 -136.8356864 0.326487E-05 0.173E-02 0.30 1.0 T 5 -136.8356901 -0.367728E-05 0.269E-03 0.30 3.9 T 6 -136.8356903 -0.234054E-06 0.140E-03 0.30 7.6 T 7 -136.8356904 -0.538736E-07 0.861E-04 0.30 12.3 T 8 -136.8356904 -0.152984E-07 0.436E-04 0.30 24.3 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.035 sec * total energy : -134.8428918 Eh change -0.7411602E-04 Eh gradient norm : 0.0020700 Eh/α predicted -0.5626226E-04 ( -24.09%) displ. norm : 0.1293453 α lambda -0.5748719E-04 maximum displ.: 0.0873643 α in ANC's #1, #5, #14, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -136.8356656 -0.136836E+03 0.330E-02 0.30 0.0 T 2 -136.8356544 0.112112E-04 0.496E-02 0.31 1.0 T 3 -136.8356725 -0.181342E-04 0.120E-02 0.31 1.0 T 4 -136.8356708 0.167150E-05 0.146E-02 0.30 1.0 T 5 -136.8356728 -0.201235E-05 0.262E-03 0.30 4.0 T 6 -136.8356731 -0.221708E-06 0.108E-03 0.31 9.8 T 7 -136.8356731 -0.384557E-07 0.584E-04 0.30 18.1 T 8 -136.8356731 -0.102150E-08 0.325E-04 0.30 32.6 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.035 sec * total energy : -134.8429326 Eh change -0.4079208E-04 Eh gradient norm : 0.0025236 Eh/α predicted -0.2922937E-04 ( -28.35%) displ. norm : 0.1445985 α lambda -0.6374365E-04 maximum displ.: 0.0967453 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -136.8359375 -0.136836E+03 0.222E-02 0.30 0.0 T 2 -136.8359337 0.377240E-05 0.177E-02 0.31 1.0 T 3 -136.8359324 0.137954E-05 0.172E-02 0.30 1.0 T 4 -136.8359381 -0.573544E-05 0.102E-02 0.30 1.0 T 5 -136.8359401 -0.201029E-05 0.198E-03 0.30 5.3 T 6 -136.8359402 -0.565956E-07 0.719E-04 0.31 14.7 T 7 -136.8359402 -0.118145E-07 0.444E-04 0.31 23.8 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.034 sec * total energy : -134.8429821 Eh change -0.4946268E-04 Eh gradient norm : 0.0026797 Eh/α predicted -0.3254488E-04 ( -34.20%) displ. norm : 0.1668906 α lambda -0.6878677E-04 maximum displ.: 0.1104578 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -136.8363670 -0.136836E+03 0.283E-02 0.31 0.0 T 2 -136.8363645 0.250162E-05 0.316E-02 0.31 1.0 T 3 -136.8363686 -0.411868E-05 0.155E-02 0.31 1.0 T 4 -136.8363683 0.337043E-06 0.768E-03 0.30 1.4 T 5 -136.8363692 -0.935889E-06 0.198E-03 0.31 5.4 T 6 -136.8363693 -0.357160E-07 0.748E-04 0.31 14.2 T 7 -136.8363693 -0.165691E-07 0.477E-04 0.31 22.2 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.035 sec * total energy : -134.8430423 Eh change -0.6017210E-04 Eh gradient norm : 0.0028058 Eh/α predicted -0.3535248E-04 ( -41.25%) displ. norm : 0.2394807 α lambda -0.9437565E-04 maximum displ.: 0.1570420 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -136.8363953 -0.136836E+03 0.427E-02 0.31 0.0 T 2 -136.8363922 0.318422E-05 0.515E-02 0.31 1.0 T 3 -136.8363985 -0.629471E-05 0.217E-02 0.31 1.0 T 4 -136.8363983 0.197677E-06 0.664E-03 0.31 1.6 T 5 -136.8363991 -0.831598E-06 0.346E-03 0.31 3.1 T 6 -136.8363992 -0.130817E-06 0.857E-04 0.31 12.4 T 7 -136.8363992 -0.116486E-07 0.562E-04 0.31 18.9 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.035 sec * total energy : -134.8431231 Eh change -0.8087163E-04 Eh gradient norm : 0.0026515 Eh/α predicted -0.4989551E-04 ( -38.30%) displ. norm : 0.2952550 α lambda -0.9856166E-04 maximum displ.: 0.1948269 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -136.8359102 -0.136836E+03 0.542E-02 0.31 0.0 T 2 -136.8358992 0.109843E-04 0.705E-02 0.31 1.0 T 3 -136.8359165 -0.173109E-04 0.258E-02 0.31 1.0 T 4 -136.8359155 0.106678E-05 0.148E-02 0.31 1.0 T 5 -136.8359178 -0.232162E-05 0.363E-03 0.31 2.9 T 6 -136.8359180 -0.219742E-06 0.107E-03 0.31 9.9 T 7 -136.8359180 0.190019E-08 0.906E-04 0.31 11.7 T 8 -136.8359180 -0.253920E-07 0.346E-04 0.31 30.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.035 sec * total energy : -134.8432060 Eh change -0.8284564E-04 Eh gradient norm : 0.0023891 Eh/α predicted -0.5357682E-04 ( -35.33%) displ. norm : 0.2911130 α lambda -0.8205318E-04 maximum displ.: 0.1946021 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -136.8354962 -0.136835E+03 0.484E-02 0.31 0.0 T 2 -136.8354862 0.100733E-04 0.576E-02 0.31 1.0 T 3 -136.8355013 -0.151432E-04 0.261E-02 0.31 1.0 T 4 -136.8355010 0.348625E-06 0.135E-02 0.31 1.0 T 5 -136.8355034 -0.241279E-05 0.400E-03 0.31 2.7 T 6 -136.8355036 -0.236699E-06 0.990E-04 0.31 10.7 T 7 -136.8355036 -0.714004E-08 0.714E-04 0.31 14.8 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.035 sec * total energy : -134.8432765 Eh change -0.7056159E-04 Eh gradient norm : 0.0021871 Eh/α predicted -0.4450655E-04 ( -36.93%) displ. norm : 0.2662674 α lambda -0.7190298E-04 maximum displ.: 0.1804453 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -136.8355238 -0.136836E+03 0.395E-02 0.31 0.0 T 2 -136.8355181 0.564018E-05 0.406E-02 0.32 1.0 T 3 -136.8355270 -0.886337E-05 0.254E-02 0.31 1.0 T 4 -136.8355267 0.290129E-06 0.921E-03 0.31 1.2 T 5 -136.8355302 -0.346275E-05 0.453E-03 0.31 2.3 T 6 -136.8355303 -0.191698E-06 0.105E-03 0.31 10.1 T 7 -136.8355304 -0.314604E-07 0.628E-04 0.31 16.9 T 8 -136.8355304 -0.672199E-08 0.525E-04 0.31 20.2 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.035 sec * total energy : -134.8433395 Eh change -0.6290916E-04 Eh gradient norm : 0.0017642 Eh/α predicted -0.3850121E-04 ( -38.80%) displ. norm : 0.3854874 α lambda -0.6858649E-04 maximum displ.: 0.2640709 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -136.8359446 -0.136836E+03 0.540E-02 0.32 0.0 T 2 -136.8359358 0.886120E-05 0.534E-02 0.33 1.0 T 3 -136.8359558 -0.200065E-04 0.355E-02 0.32 1.0 T 4 -136.8359490 0.676960E-05 0.146E-02 0.31 1.0 T 5 -136.8359620 -0.130050E-04 0.664E-03 0.32 1.6 T 6 -136.8359625 -0.470062E-06 0.175E-03 0.32 6.1 T 7 -136.8359626 -0.721290E-07 0.901E-04 0.32 11.8 T 8 -136.8359626 -0.227146E-08 0.793E-04 0.32 13.4 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.035 sec * total energy : -134.8434224 Eh change -0.8290946E-04 Eh gradient norm : 0.0016021 Eh/α predicted -0.3656124E-04 ( -55.90%) displ. norm : 0.2995295 α lambda -0.4828227E-04 maximum displ.: 0.2080799 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -136.8362828 -0.136836E+03 0.418E-02 0.32 0.0 T 2 -136.8362792 0.354778E-05 0.448E-02 0.33 1.0 T 3 -136.8362958 -0.165401E-04 0.245E-02 0.32 1.0 T 4 -136.8362862 0.957875E-05 0.122E-02 0.32 1.0 T 5 -136.8362971 -0.109020E-04 0.483E-03 0.32 2.2 T 6 -136.8362974 -0.280997E-06 0.152E-03 0.32 7.0 T 7 -136.8362974 -0.332002E-07 0.756E-04 0.32 14.0 T 8 -136.8362974 -0.258643E-08 0.595E-04 0.32 17.8 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.035 sec * total energy : -134.8434843 Eh change -0.6192234E-04 Eh gradient norm : 0.0016040 Eh/α predicted -0.2510484E-04 ( -59.46%) displ. norm : 0.2816332 α lambda -0.4801663E-04 maximum displ.: 0.1948509 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -136.8367852 -0.136837E+03 0.392E-02 0.32 0.0 T 2 -136.8367830 0.220436E-05 0.387E-02 0.34 1.0 T 3 -136.8367988 -0.157948E-04 0.239E-02 0.33 1.0 T 4 -136.8367901 0.868610E-05 0.130E-02 0.32 1.0 T 5 -136.8368001 -0.993944E-05 0.393E-03 0.33 2.7 T 6 -136.8368002 -0.142397E-06 0.124E-03 0.33 8.6 T 7 -136.8368002 -0.192785E-07 0.455E-04 0.33 23.3 T 8 -136.8368002 0.234451E-08 0.569E-04 0.33 18.6 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.035 sec * total energy : -134.8435459 Eh change -0.6157765E-04 Eh gradient norm : 0.0012969 Eh/α predicted -0.2485507E-04 ( -59.64%) displ. norm : 0.3027888 α lambda -0.4939600E-04 maximum displ.: 0.2073641 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -136.8365683 -0.136837E+03 0.440E-02 0.33 0.0 T 2 -136.8365649 0.334857E-05 0.445E-02 0.34 1.0 T 3 -136.8365820 -0.170809E-04 0.260E-02 0.33 1.0 T 4 -136.8365723 0.973948E-05 0.139E-02 0.33 1.0 T 5 -136.8365835 -0.112338E-04 0.422E-03 0.33 2.5 T 6 -136.8365837 -0.169846E-06 0.132E-03 0.33 8.0 T 7 -136.8365837 -0.208386E-07 0.607E-04 0.33 17.5 T 8 -136.8365837 0.329541E-08 0.701E-04 0.33 15.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.035 sec * total energy : -134.8436074 Eh change -0.6151185E-04 Eh gradient norm : 0.0010325 Eh/α predicted -0.2570497E-04 ( -58.21%) displ. norm : 0.3107810 α lambda -0.4719316E-04 maximum displ.: 0.2093618 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -136.8365496 -0.136837E+03 0.430E-02 0.33 0.0 T 2 -136.8365455 0.409453E-05 0.305E-02 0.34 1.0 T 3 -136.8365311 0.143782E-04 0.332E-02 0.33 1.0 T 4 -136.8365511 -0.199721E-04 0.187E-02 0.33 1.0 T 5 -136.8365615 -0.104694E-04 0.474E-03 0.34 2.2 T 6 -136.8365618 -0.305032E-06 0.114E-03 0.34 9.3 T 7 -136.8365619 -0.218670E-07 0.720E-04 0.34 14.7 T 8 -136.8365619 -0.290237E-08 0.511E-04 0.34 20.7 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.035 sec * total energy : -134.8436642 Eh change -0.5683904E-04 Eh gradient norm : 0.0011630 Eh/α predicted -0.2461100E-04 ( -56.70%) displ. norm : 0.3167549 α lambda -0.4500066E-04 maximum displ.: 0.2078705 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -136.8364627 -0.136836E+03 0.456E-02 0.34 0.0 T 2 -136.8364588 0.393792E-05 0.364E-02 0.34 1.0 T 3 -136.8364598 -0.101982E-05 0.345E-02 0.34 1.0 T 4 -136.8364635 -0.367659E-05 0.155E-02 0.33 1.0 T 5 -136.8364711 -0.761464E-05 0.417E-03 0.34 2.5 T 6 -136.8364713 -0.247010E-06 0.125E-03 0.34 8.5 T 7 -136.8364714 -0.279175E-07 0.596E-04 0.34 17.8 T 8 -136.8364713 0.358818E-08 0.554E-04 0.34 19.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.035 sec * total energy : -134.8437166 Eh change -0.5240648E-04 Eh gradient norm : 0.0012441 Eh/α predicted -0.2350905E-04 ( -55.14%) displ. norm : 0.2898953 α lambda -0.3653918E-04 maximum displ.: 0.1864065 α in ANC's #1, #5, #13, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -136.8359733 -0.136836E+03 0.426E-02 0.34 0.0 T 2 -136.8359707 0.256994E-05 0.399E-02 0.34 1.0 T 3 -136.8359746 -0.389397E-05 0.290E-02 0.34 1.0 T 4 -136.8359748 -0.215859E-06 0.101E-02 0.34 1.1 T 5 -136.8359775 -0.266447E-05 0.312E-03 0.34 3.4 T 6 -136.8359776 -0.123001E-06 0.967E-04 0.34 11.0 T 7 -136.8359776 -0.332977E-07 0.456E-04 0.34 23.2 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.035 sec * total energy : -134.8437601 Eh change -0.4343121E-04 Eh gradient norm : 0.0011343 Eh/α predicted -0.1895504E-04 ( -56.36%) displ. norm : 0.2575726 α lambda -0.3027193E-04 maximum displ.: 0.1612519 α in ANC's #1, #13, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -136.8362047 -0.136836E+03 0.391E-02 0.34 0.0 T 2 -136.8362017 0.295805E-05 0.434E-02 0.34 1.0 T 3 -136.8362068 -0.507294E-05 0.227E-02 0.34 1.0 T 4 -136.8362068 -0.462425E-07 0.665E-03 0.34 1.6 T 5 -136.8362077 -0.932605E-06 0.354E-03 0.34 3.0 T 6 -136.8362079 -0.132771E-06 0.739E-04 0.34 14.3 T 7 -136.8362079 -0.148186E-07 0.548E-04 0.34 19.4 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.035 sec * total energy : -134.8437955 Eh change -0.3543418E-04 Eh gradient norm : 0.0008565 Eh/α predicted -0.1558622E-04 ( -56.01%) displ. norm : 0.2221468 α lambda -0.2404026E-04 maximum displ.: 0.1383453 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -136.8359043 -0.136836E+03 0.339E-02 0.34 0.0 T 2 -136.8359007 0.360719E-05 0.436E-02 0.34 1.0 T 3 -136.8359073 -0.658811E-05 0.165E-02 0.34 1.0 T 4 -136.8359064 0.860954E-06 0.673E-03 0.34 1.6 T 5 -136.8359077 -0.129073E-05 0.265E-03 0.34 4.0 T 6 -136.8359077 -0.311212E-07 0.844E-04 0.34 12.6 T 7 -136.8359077 -0.185646E-07 0.476E-04 0.34 22.3 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.035 sec * total energy : -134.8438220 Eh change -0.2648058E-04 Eh gradient norm : 0.0007950 Eh/α predicted -0.1228587E-04 ( -53.60%) displ. norm : 0.1707681 α lambda -0.1808125E-04 maximum displ.: 0.1057908 α in ANC's #1, #8, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -136.8360280 -0.136836E+03 0.235E-02 0.34 0.0 T 2 -136.8360256 0.242392E-05 0.283E-02 0.34 1.0 T 3 -136.8360306 -0.501456E-05 0.125E-02 0.34 1.0 T 4 -136.8360290 0.155552E-05 0.714E-03 0.34 1.5 T 5 -136.8360309 -0.189191E-05 0.224E-03 0.34 4.7 T 6 -136.8360310 -0.493927E-07 0.616E-04 0.34 17.2 T 7 -136.8360310 -0.119791E-07 0.379E-04 0.34 27.9 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.035 sec * total energy : -134.8438417 Eh change -0.1970637E-04 Eh gradient norm : 0.0008106 Eh/α predicted -0.9160776E-05 ( -53.51%) displ. norm : 0.1557263 α lambda -0.1606456E-04 maximum displ.: 0.0957724 α in ANC's #1, #8, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -136.8363716 -0.136836E+03 0.181E-02 0.34 0.0 T 2 -136.8363703 0.129487E-05 0.174E-02 0.33 1.0 T 3 -136.8363730 -0.271986E-05 0.118E-02 0.34 1.0 T 4 -136.8363721 0.872206E-06 0.679E-03 0.34 1.6 T 5 -136.8363737 -0.153034E-05 0.196E-03 0.34 5.4 T 6 -136.8363737 -0.837320E-07 0.466E-04 0.34 22.7 T 7 -136.8363737 -0.462958E-08 0.367E-04 0.34 28.9 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.035 sec * total energy : -134.8438597 Eh change -0.1801064E-04 Eh gradient norm : 0.0008236 Eh/α predicted -0.8119669E-05 ( -54.92%) displ. norm : 0.1452314 α lambda -0.1376782E-04 maximum displ.: 0.0904423 α in ANC's #1, #8, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -136.8362282 -0.136836E+03 0.161E-02 0.34 0.0 T 2 -136.8362278 0.356283E-06 0.107E-02 0.33 1.0 T 3 -136.8362244 0.345530E-05 0.128E-02 0.34 1.0 T 4 -136.8362282 -0.383942E-05 0.663E-03 0.34 1.6 T 5 -136.8362295 -0.124369E-05 0.143E-03 0.34 7.4 T 6 -136.8362295 -0.278645E-07 0.406E-04 0.34 26.1 T 7 -136.8362295 -0.136009E-08 0.265E-04 0.34 40.1 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.035 sec * total energy : -134.8438753 Eh change -0.1562632E-04 Eh gradient norm : 0.0006813 Eh/α predicted -0.6950317E-05 ( -55.52%) displ. norm : 0.1173652 α lambda -0.1047334E-04 maximum displ.: 0.0749143 α in ANC's #1, #2, #14, ... * RMSD in coord.: 0.4494335 α energy gain -0.1283647E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9871094923011938E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010107 0.010185 0.010323 0.010487 0.010573 0.010716 0.010806 0.011140 0.011155 0.011221 0.011434 Highest eigenvalues 2.152258 2.165513 2.235803 2.246940 2.252117 2.282285 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -136.8365669 -0.136837E+03 0.157E-02 0.34 0.0 T 2 -136.8365665 0.406155E-06 0.191E-02 0.33 1.0 T 3 -136.8365677 -0.117905E-05 0.782E-03 0.33 1.4 T 4 -136.8365673 0.459094E-06 0.308E-03 0.34 3.4 T 5 -136.8365678 -0.545124E-06 0.112E-03 0.33 9.5 T 6 -136.8365678 -0.695570E-08 0.654E-04 0.33 16.2 T 7 -136.8365678 -0.677483E-08 0.222E-04 0.33 47.7 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.035 sec * total energy : -134.8438869 Eh change -0.1159708E-04 Eh gradient norm : 0.0005797 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0245854 α lambda -0.3036388E-06 maximum displ.: 0.0157866 α in ANC's #1, #10, #5, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -136.8365650 -0.136837E+03 0.397E-03 0.33 0.0 T 2 -136.8365648 0.180517E-06 0.479E-03 0.33 2.2 T 3 -136.8365651 -0.284964E-06 0.213E-03 0.33 5.0 T 4 -136.8365650 0.561017E-07 0.146E-03 0.33 7.3 T 5 -136.8365651 -0.782137E-07 0.568E-04 0.33 18.7 T 6 -136.8365651 -0.612795E-08 0.140E-04 0.33 75.7 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.035 sec * total energy : -134.8438914 Eh change -0.4539068E-05 Eh gradient norm : 0.0003298 Eh/α predicted -0.1810351E-05 ( -60.12%) displ. norm : 0.0980355 α lambda -0.1167914E-04 maximum displ.: 0.0541842 α in ANC's #1, #9, #10, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0233295 Eh -14.6395 kcal/mol total RMSD : 0.9936354 a0 0.5258 Å total power (kW/mol): -1.3920834 (step) -8.6023 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.120 sec optimizer setup ... 0 min, 0.001 sec ( 0.013%) model hessian ... 0 min, 0.284 sec ( 3.993%) ANC generation ... 0 min, 0.028 sec ( 0.391%) coordinate transformation ... 0 min, 0.003 sec ( 0.036%) single point calculation ... 0 min, 6.750 sec ( 94.798%) optimization log ... 0 min, 0.013 sec ( 0.186%) hessian update ... 0 min, 0.003 sec ( 0.041%) rational function ... 0 min, 0.009 sec ( 0.122%) ================ final structure: ================ 89 xtb: 6.5.1 (b24c23e) N -2.42593738007646 1.77230922645876 3.72252102333613 Mo -3.94021736995273 2.64804945552874 4.60586522523698 N -5.30101897740002 1.44776465128941 5.31202700936617 C -5.00484571512121 0.68083488365273 6.50147620165319 C -3.48678081227824 0.59187422757025 6.64817173262812 N -2.89630590354040 1.89585436655308 6.34043366109966 C -1.48964997722711 1.77725860459876 5.96166846356476 C -1.37830212735886 1.20236364561107 4.54566797043551 C -3.07849060817203 2.82016392249719 7.46427921704628 C -3.22521272381347 4.25051941333557 6.94194853056721 N -4.03692162815961 4.21754875426666 5.74275279953012 H -0.38378280388107 1.45044190077836 4.13681608599176 H -1.43878327384630 0.09845267813345 4.57501530495184 H -1.06373368906673 2.78549151550522 5.95256476884321 H -0.92906816481672 1.15962559378026 6.68059242960435 H -3.70199986591907 4.86884629234064 7.72000425804700 H -2.22808434933645 4.68737605081240 6.75864667796334 H -4.00771731298961 2.55555173947772 7.97588535209037 H -2.25078541498971 2.73997274612773 8.18310623671175 H -5.40944461668336 -0.34047741113561 6.43617728727837 H -5.46882075132016 1.15231920021355 7.38934656422217 H -3.12129301288959 -0.12737856010716 5.91110400407383 H -3.19991921398691 0.24769743859597 7.65263753109485 C -2.18391295377790 1.62617942656018 2.31857988867348 C -2.59593130486610 0.24817103110237 1.73346073446562 C -4.07752752703589 0.12447571203540 1.60542253462454 N -4.64608636766402 0.90540700895700 0.70304157451851 C -5.93587334675174 0.70450458774765 0.42140702287253 N -6.69070863962055 -0.26394607393950 0.84765655818030 C -6.15953303308736 -1.06837179671138 1.79920240740564 C -6.92401622844426 -2.14461888143591 2.28843807494896 C -6.42337214486897 -2.94652041696469 3.27942878314053 C -5.15698078844661 -2.69335549266493 3.82742041486982 C -4.38045213038026 -1.67197632733075 3.34691627616629 C -4.84359205443024 -0.85547110159084 2.29778431497627 C -4.67195825709204 5.46868412965125 5.44082092434861 C -3.73216733443444 6.45786394661946 4.70176179840872 C -3.36494414541961 5.87310989755000 3.37555665848435 N -4.23385147231346 6.08494695113626 2.40944972219197 C -3.98157076457811 5.55025797310549 1.21489485895598 N -2.87763801025869 4.97325385550892 0.82264875090377 C -1.90965607179328 4.82819163791948 1.76114613248272 C -0.65335266974223 4.32626517210501 1.37188768988308 C 0.34225577430862 4.16227503477202 2.30030992707657 C 0.11824408702264 4.48669191396170 3.64231711421654 C -1.09136109323566 4.99861302071374 4.04456735454816 C -2.13233057671245 5.19730965141337 3.11851448492955 C -6.70967797107590 1.59055173927566 5.05506467249777 C -7.47415839720601 0.26472959781481 4.89446332592713 C -8.66158078029591 0.38802953538553 3.98626479926268 N -8.82712436179088 1.51443496117307 3.33503936265134 C -9.85970751636322 1.60837945035334 2.48864037125999 N -10.74852874566472 0.69836100883824 2.22898899586441 C -10.63081785196122 -0.47458119221218 2.89497072218897 C -11.57708554487612 -1.49316650939185 2.66315440266442 C -11.47749415879936 -2.68195061288349 3.33185098088140 C -10.43934422077931 -2.89854414299255 4.25246537037446 C -9.50558344350217 -1.92834639958369 4.49488939585522 C -9.57456037414501 -0.69232369537783 3.82119346988146 H -2.76158486909779 2.37980412376609 1.78075290210545 H -1.11399658567583 1.77318422688913 2.09250167460956 H -2.17426189573128 -0.55916858450824 2.32953854707955 H -2.17559443854255 0.19675783385184 0.72646525048506 H -6.37667882487642 1.39158810968558 -0.29283804624386 H -7.90444385117960 -2.30101354692627 1.86713415847178 H -7.00807368814127 -3.77418463840470 3.65036697740887 H -4.79234708628393 -3.32015018978512 4.62748875686790 H -3.40574369400941 -1.48718575317902 3.77168945711845 H -5.52306205455039 5.27454259443649 4.77982025955639 H -5.03786844328679 5.95849180361403 6.35862255115025 H -4.28811759406529 7.37958730036789 4.52680903694460 H -2.85668190028304 6.67561282435602 5.31210011780139 H -4.75687069754509 5.67794873348017 0.46839620365031 H -0.50679355059779 4.08219778150721 0.33088209582120 H 1.30771330510281 3.78358192118629 1.99778714618860 H 0.91607135796799 4.35547308321452 4.35920233525990 H -1.22055449647376 5.31041935718686 5.07007686100701 H -7.19185865139590 2.17309031673083 5.86298353165238 H -6.81134536329203 2.15027794879582 4.12376075257480 H -6.80066529186825 -0.47487988253772 4.45159068887104 H -7.80530329011771 -0.11650560889157 5.86339457613970 H -9.94931234312105 2.55581882210835 1.97025015493698 H -12.36569237965696 -1.29748044271841 1.95392523034027 H -12.20101981259654 -3.46416646313617 3.15770045244257 H -10.38397556259845 -3.84357999643948 4.77159293977637 H -8.70982001217713 -2.10186409524441 5.20186590227669 N -4.79260312185865 3.13522208321615 3.15286699393781 N -5.42795077683004 3.42867099074052 2.15711007941604 H -5.12734127419984 2.98042341054940 1.29530420641671 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9597 N1-C8=1.4491 N1-C24=1.4321 Mo2-N1=1.9597 Mo2-N3=1.9471 Mo2-N6=2.1597 Mo2-N11=1.9404 Mo2-N87=1.7536 N3-Mo2=1.9471 N3-C4=1.4459 N3-C48=1.4390 C4-N3=1.4459 C4-C5=1.5277 C4-H20=1.1005 C4-H21=1.1072 C5-C4=1.5277 C5-N6=1.4641 C5-H22=1.0928 C5-H23=1.0999 N6-Mo2=2.1597 N6-C5=1.4641 N6-C7=1.4616 N6-C9=1.4665 C7-N6=1.4616 C7-C8=1.5323 C7-H14=1.0945 C7-H15=1.1012 C8-N1=1.4491 C8-C7=1.5323 C8-H12=1.1035 C8-H13=1.1060 C9-N6=1.4665 C9-C10=1.5298 C9-H18=1.0933 C9-H19=1.0992 C10-C9=1.5298 C10-N11=1.4485 C10-H16=1.1023 C10-H17=1.1040 N11-Mo2=1.9404 N11-C10=1.4485 N11-C36=1.4352 H12-C8=1.1035 H13-C8=1.1060 H14-C7=1.0945 H15-C7=1.1012 H16-C10=1.1023 H17-C10=1.1040 H18-C9=1.0933 H19-C9=1.0992 H20-C4=1.1005 H21-C4=1.1072 H22-C5=1.0928 H23-C5=1.0999 C24-N1=1.4321 C24-C25=1.5527 C24-H60=1.0913 C24-H61=1.1034 C25-C24=1.5527 C25-C26=1.4923 C25-H62=1.0885 C25-H63=1.0924 C26-C25=1.4923 C26-N27=1.3219 C26-C35=1.4236 N27-C26=1.3219 N27-C28=1.3354 C28-N27=1.3354 C28-N29=1.2998 C28-H64=1.0847 N29-C28=1.2998 N29-C30=1.3545 C30-N29=1.3545 C30-C31=1.4079 C30-C35=1.4232 C31-C30=1.4079 C31-C32=1.3696 C31-H65=1.0785 C32-C31=1.3696 C32-C33=1.4029 C32-H66=1.0791 C33-C32=1.4029 C33-C34=1.3701 C33-H67=1.0798 C34-C33=1.3701 C34-C35=1.4078 C34-H68=1.0792 C35-C26=1.4236 C35-C30=1.4232 C35-C34=1.4078 C36-N11=1.4352 C36-C37=1.5517 C36-H69=1.0950 C36-H70=1.1028 C37-C36=1.5517 C37-C38=1.4952 C37-H71=1.0905 C37-H72=1.0892 C38-C37=1.4952 C38-N39=1.3165 C38-C47=1.4290 N39-C38=1.3165 N39-C40=1.3329 C40-N39=1.3329 C40-N41=1.3059 C40-H73=1.0838 N41-C40=1.3059 N41-C42=1.3560 C42-N41=1.3560 C42-C43=1.4077 C42-C47=1.4242 C43-C42=1.4077 C43-C44=1.3712 C43-H74=1.0792 C44-C43=1.3712 C44-C45=1.3987 C44-H75=1.0803 C45-C44=1.3987 C45-C46=1.3737 C45-H76=1.0806 C46-C45=1.3737 C46-C47=1.4074 C46-H77=1.0796 C47-C38=1.4290 C47-C42=1.4242 C47-C46=1.4074 C48-N3=1.4390 C48-C49=1.5388 C48-H78=1.1066 C48-H79=1.0913 C49-C48=1.5388 C49-C50=1.5000 C49-H80=1.0940 C49-H81=1.0926 C50-C49=1.5000 C50-N51=1.3116 C50-C59=1.4241 N51-C50=1.3116 N51-C52=1.3384 C52-N51=1.3384 C52-N53=1.2983 C52-H82=1.0837 N53-C52=1.2983 N53-C54=1.3540 C54-N53=1.3540 C54-C55=1.4095 C54-C59=1.4216 C55-C54=1.4095 C55-C56=1.3676 C55-H83=1.0785 C56-C55=1.3676 C56-C57=1.4044 C56-H84=1.0797 C57-C56=1.4044 C57-C58=1.3682 C57-H85=1.0797 C58-C57=1.3682 C58-C59=1.4094 C58-H86=1.0785 C59-C50=1.4241 C59-C54=1.4216 C59-C58=1.4094 H60-C24=1.0913 H61-C24=1.1034 H62-C25=1.0885 H63-C25=1.0924 H64-C28=1.0847 H65-C31=1.0785 H66-C32=1.0791 H67-C33=1.0798 H68-C34=1.0792 H69-C36=1.0950 H70-C36=1.1028 H71-C37=1.0905 H72-C37=1.0892 H73-C40=1.0838 H74-C43=1.0792 H75-C44=1.0803 H76-C45=1.0806 H77-C46=1.0796 H78-C48=1.1066 H79-C48=1.0913 H80-C49=1.0940 H81-C49=1.0926 H82-C52=1.0837 H83-C55=1.0785 H84-C56=1.0797 H85-C57=1.0797 H86-C58=1.0785 N87-Mo2=1.7536 N87-N88=1.2171 N88-N87=1.2171 N88-H89=1.0169 H89-N88=1.0169 C H Rav=1.0909 sigma=0.0097 Rmin=1.0785 Rmax=1.1072 39 C C Rav=1.4381 sigma=0.0605 Rmin=1.3676 Rmax=1.5527 30 N H Rav=1.0169 sigma=0.0000 Rmin=1.0169 Rmax=1.0169 1 N C Rav=1.3794 sigma=0.0628 Rmin=1.2983 Rmax=1.4665 21 N N Rav=1.2171 sigma=0.0000 Rmin=1.2171 Rmax=1.2171 1 Mo N Rav=1.9521 sigma=0.1286 Rmin=1.7536 Rmax=2.1597 5 selected bond angles (degree) -------------------- C8-N1-Mo2=118.58 C24-N1-Mo2=128.18 C24-N1-C8=113.24 N3-Mo2-N1=115.34 N6-Mo2-N1= 80.38 N6-Mo2-N3= 80.32 N11-Mo2-N1=131.61 N11-Mo2-N3=104.55 N11-Mo2-N6= 80.52 N87-Mo2-N1= 97.25 N87-Mo2-N3= 97.59 N87-Mo2-N6=175.70 N87-Mo2-N11=103.68 C4-N3-Mo2=118.83 C48-N3-Mo2=123.93 C48-N3-C4=113.58 C5-C4-N3=108.27 H20-C4-N3=111.60 H20-C4-C5=108.48 H21-C4-N3=110.36 H21-C4-C5=111.36 H21-C4-H20=106.78 N6-C5-C4=109.19 H22-C5-C4=107.81 H22-C5-N6=108.03 H23-C5-C4=111.41 H23-C5-N6=111.44 H23-C5-H22=108.83 C5-N6-Mo2=106.50 C7-N6-Mo2=106.58 C7-N6-C5=111.74 C9-N6-Mo2=109.63 C9-N6-C5=110.50 C9-N6-C7=111.67 C8-C7-N6=109.87 H14-C7-N6=107.57 H14-C7-C8=108.04 H15-C7-N6=111.49 H15-C7-C8=110.85 H15-C7-H14=108.90 C7-C8-N1=108.95 H12-C8-N1=110.65 H12-C8-C7=108.88 H13-C8-N1=111.60 H13-C8-C7=110.24 H13-C8-H12=106.47 C10-C9-N6=109.85 H18-C9-N6=108.16 H18-C9-C10=107.73 H19-C9-N6=111.20 H19-C9-C10=111.33 H19-C9-H18=108.44 N11-C10-C9=108.37 H16-C10-C9=108.96 H16-C10-N11=110.78 H17-C10-C9=109.88 H17-C10-N11=112.19 H17-C10-H16=106.61 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=280.74 N3-Mo2-N1-C24=101.87 N6-Mo2-N1-C8=355.14 N6-Mo2-N1-C24=176.27 N11-Mo2-N1-C8= 63.17 N11-Mo2-N1-C24=244.30 N87-Mo2-N1-C8=178.76 N87-Mo2-N1-C24=359.89 C4-N3-Mo2-N1= 73.05 C4-N3-Mo2-N6=358.61 C4-N3-Mo2-N11=281.15 C4-N3-Mo2-N87=174.82 C48-N3-Mo2-N1=230.07 C48-N3-Mo2-N6=155.63 C48-N3-Mo2-N11= 78.17 C48-N3-Mo2-N87=331.84 C5-C4-N3-Mo2=338.65 C5-C4-N3-C48=179.35 H20-C4-N3-Mo2=219.33 H20-C4-N3-C48= 60.03 H21-C4-N3-Mo2=100.77 H21-C4-N3-C48=301.46 N6-C5-C4-N3= 42.08 N6-C5-C4-H20=163.34 N6-C5-C4-H21=280.57 H22-C5-C4-N3=284.94 H22-C5-C4-H20= 46.21 H22-C5-C4-H21=163.44 H23-C5-C4-N3=165.59 H23-C5-C4-H20=286.86 H23-C5-C4-H21= 44.09 C5-N6-Mo2-N1=266.61 C5-N6-Mo2-N3= 24.60 C5-N6-Mo2-N11=131.28 C5-N6-Mo2-N87=323.47 C7-N6-Mo2-N1= 26.03 C7-N6-Mo2-N3=144.02 C7-N6-Mo2-N11=250.70 C7-N6-Mo2-N87= 82.89 C9-N6-Mo2-N1=147.05 C9-N6-Mo2-N3=265.04 C9-N6-Mo2-N11= 11.72 C9-N6-Mo2-N87=203.90 Mo2-N6-C5-C4=317.82 Mo2-N6-C5-H22= 74.82 Mo2-N6-C5-H23=194.32 C7-N6-C5-C4=201.82 C7-N6-C5-H22=318.81 C7-N6-C5-H23= 78.32 C9-N6-C5-C4= 76.82 C9-N6-C5-H22=193.82 C9-N6-C5-H23=313.32 C8-C7-N6-Mo2=318.33 C8-C7-N6-C5= 74.30 C8-C7-N6-C9=198.63 H14-C7-N6-Mo2= 75.71 H14-C7-N6-C5=191.67 H14-C7-N6-C9=316.01 H15-C7-N6-Mo2=195.04 H15-C7-N6-C5=311.00 H15-C7-N6-C9= 75.34 C7-C8-N1-Mo2=343.35 C7-C8-N1-C24=162.39 H12-C8-N1-Mo2=223.69 H12-C8-N1-C24= 42.72 H13-C8-N1-Mo2=105.32 H13-C8-N1-C24=284.36 N1-C8-C7-N6= 39.04 N1-C8-C7-H14=281.95 N1-C8-C7-H15=162.70 H12-C8-C7-N6=159.80 H12-C8-C7-H14= 42.72 H12-C8-C7-H15=283.47 H13-C8-C7-N6=276.25 H13-C8-C7-H14=159.17 H13-C8-C7-H15= 39.92 C10-C9-N6-Mo2=329.12 C10-C9-N6-C5=212.03 C10-C9-N6-C7= 87.00 H18-C9-N6-Mo2= 86.45 H18-C9-N6-C5=329.37 H18-C9-N6-C7=204.34 H19-C9-N6-Mo2=205.42 H19-C9-N6-C5= 88.33 H19-C9-N6-C7=323.30 N11-C10-C9-N6= 39.76 N11-C10-C9-H18=282.16 N11-C10-C9-H19=163.38 H16-C10-C9-N6=160.38 H16-C10-C9-H18= 42.78 H16-C10-C9-H19=284.00 H17-C10-C9-N6=276.85 H17-C10-C9-H18=159.25 H17-C10-C9-H19= 40.47 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 242 : : # atomic orbitals 241 : : # shells 139 : : # electrons 250 : : 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 -136.8365651 -0.136837E+03 0.103E-04 0.33 0.0 T 2 -136.8365651 0.144581E-09 0.194E-04 0.33 54.6 T 3 -136.8365651 -0.253891E-09 0.286E-05 0.33 370.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6984397 -19.0055 ... ... ... ... 119 2.0000 -0.3747407 -10.1972 120 2.0000 -0.3721114 -10.1257 121 2.0000 -0.3675126 -10.0005 122 2.0000 -0.3610267 -9.8240 123 2.0000 -0.3461639 -9.4196 124 2.0000 -0.3303603 -8.9896 125 1.9969 -0.3124765 -8.5029 (HOMO) 126 0.0031 -0.3001913 -8.1686 (LUMO) 127 0.0000 -0.2948762 -8.0240 128 -0.2884686 -7.8496 129 -0.2653033 -7.2193 130 -0.2598493 -7.0709 ... ... ... 241 1.6172895 44.0087 ------------------------------------------------------------- HL-Gap 0.0122852 Eh 0.3343 eV Fermi-level -0.3063357 Eh -8.3358 eV SCC (total) 0 d, 0 h, 0 min, 0.075 sec SCC setup ... 0 min, 0.002 sec ( 2.068%) Dispersion ... 0 min, 0.001 sec ( 1.626%) classical contributions ... 0 min, 0.000 sec ( 0.206%) integral evaluation ... 0 min, 0.009 sec ( 12.256%) iterations ... 0 min, 0.028 sec ( 36.561%) molecular gradient ... 0 min, 0.035 sec ( 46.026%) printout ... 0 min, 0.001 sec ( 1.210%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -134.843891449687 Eh :: :: total w/o Gsasa/hb -134.805634084882 Eh :: :: gradient norm 0.000333510391 Eh/a0 :: :: HOMO-LUMO gap 0.334298282453 eV :: ::.................................................:: :: SCC energy -136.836565109931 Eh :: :: -> isotropic ES 0.149028759231 Eh :: :: -> anisotropic ES 0.023359105821 Eh :: :: -> anisotropic XC 0.106949825776 Eh :: :: -> dispersion -0.147200464701 Eh :: :: -> Gsolv -0.068089960594 Eh :: :: -> Gelec -0.029832595789 Eh :: :: -> Gsasa -0.042781244677 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.983420795422 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000013 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00033 estimated CPU time 21.90 min estimated wall time 2.74 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 9.86 12.14 17.32 23.24 24.36 30.06 eigval : 38.42 50.02 55.76 59.20 64.60 66.35 eigval : 77.58 94.76 98.65 102.64 115.06 123.69 eigval : 131.56 140.95 142.34 157.76 158.27 165.68 eigval : 170.23 172.90 177.64 195.49 203.30 218.67 eigval : 223.17 232.56 243.11 254.13 264.48 276.12 eigval : 284.74 293.03 298.54 301.55 313.93 335.72 eigval : 358.85 371.45 375.62 377.45 383.73 392.78 eigval : 408.57 422.12 422.57 426.08 430.28 436.79 eigval : 446.45 448.80 453.32 463.14 476.80 487.41 eigval : 491.68 493.07 499.68 503.62 505.20 506.88 eigval : 520.96 524.79 532.14 536.36 538.38 566.71 eigval : 578.24 582.97 598.39 604.13 613.67 632.00 eigval : 633.79 634.89 676.78 724.71 728.04 744.21 eigval : 745.80 755.29 762.93 768.40 768.91 772.15 eigval : 790.52 803.44 804.07 805.20 833.59 847.71 eigval : 858.14 866.28 870.08 873.27 876.54 880.20 eigval : 885.97 889.79 892.54 897.13 902.20 905.85 eigval : 907.07 912.35 915.08 922.81 927.63 930.81 eigval : 934.13 943.71 949.96 966.94 968.31 1005.99 eigval : 1008.83 1012.90 1018.39 1032.45 1036.75 1048.14 eigval : 1053.04 1060.33 1064.74 1068.93 1069.72 1072.14 eigval : 1074.12 1075.52 1080.93 1096.11 1108.08 1109.19 eigval : 1115.86 1134.35 1138.87 1141.44 1144.28 1144.96 eigval : 1159.97 1171.60 1174.92 1175.81 1178.89 1181.73 eigval : 1183.39 1187.42 1192.84 1201.15 1202.23 1206.29 eigval : 1208.64 1223.26 1229.47 1232.21 1234.41 1235.04 eigval : 1238.59 1240.19 1241.39 1244.01 1250.72 1252.55 eigval : 1253.46 1269.95 1278.67 1279.64 1296.85 1306.66 eigval : 1307.28 1311.32 1317.38 1324.19 1326.73 1332.05 eigval : 1334.91 1337.59 1340.58 1342.27 1345.17 1346.48 eigval : 1352.09 1355.64 1357.75 1359.63 1373.06 1382.22 eigval : 1387.97 1430.65 1433.57 1434.18 1444.53 1445.08 eigval : 1447.95 1448.53 1453.74 1455.23 1456.19 1457.65 eigval : 1459.78 1478.65 1484.67 1490.26 1490.75 1499.18 eigval : 1500.33 1523.58 1527.26 1537.81 1543.89 1548.27 eigval : 1565.00 1587.70 1597.03 1603.20 1748.12 2762.64 eigval : 2767.84 2775.53 2792.43 2819.28 2825.68 2835.79 eigval : 2851.74 2862.59 2864.12 2879.88 2888.39 2934.66 eigval : 2952.34 2953.25 2965.17 2966.12 2968.23 2971.48 eigval : 2982.57 2991.67 2996.65 3003.13 3014.95 3022.64 eigval : 3029.26 3038.13 3071.22 3077.83 3080.66 3083.01 eigval : 3086.03 3089.67 3090.46 3097.41 3098.67 3101.46 eigval : 3108.09 3109.10 3234.43 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6984397 -19.0055 ... ... ... ... 113 2.0000 -0.4119427 -11.2095 114 2.0000 -0.4115338 -11.1984 115 2.0000 -0.4075884 -11.0910 116 2.0000 -0.4045689 -11.0089 117 2.0000 -0.4002193 -10.8905 118 2.0000 -0.3802396 -10.3468 119 2.0000 -0.3747407 -10.1972 120 2.0000 -0.3721114 -10.1257 121 2.0000 -0.3675127 -10.0005 122 2.0000 -0.3610267 -9.8240 123 2.0000 -0.3461639 -9.4196 124 2.0000 -0.3303603 -8.9896 125 1.9969 -0.3124765 -8.5029 (HOMO) 126 0.0031 -0.3001913 -8.1686 (LUMO) 127 0.0000 -0.2948762 -8.0240 128 -0.2884687 -7.8496 129 -0.2653033 -7.2193 130 -0.2598493 -7.0709 131 -0.2543834 -6.9221 132 -0.2303637 -6.2685 133 -0.2235991 -6.0844 134 -0.2201083 -5.9895 135 -0.2189289 -5.9574 136 -0.2040673 -5.5530 ... ... ... 241 1.6172897 44.0087 ------------------------------------------------------------- HL-Gap 0.0122852 Eh 0.3343 eV Fermi-level -0.3063357 Eh -8.3358 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.290 27.473 7.785 2 42 Mo 5.181 0.365 372.739 39.709 3 7 N 2.675 -0.266 26.892 7.702 4 6 C 3.867 0.020 20.188 6.389 5 6 C 3.883 -0.003 20.589 6.451 6 7 N 3.555 -0.101 23.221 7.157 7 6 C 3.879 -0.002 20.568 6.448 8 6 C 3.860 0.027 20.076 6.372 9 6 C 3.843 -0.005 20.633 6.462 10 6 C 3.875 0.025 20.110 6.376 11 7 N 2.676 -0.277 27.165 7.741 12 1 H 0.923 0.032 2.556 2.500 13 1 H 0.922 0.025 2.665 2.553 14 1 H 0.924 0.069 2.099 2.266 15 1 H 0.923 0.052 2.297 2.370 16 1 H 0.923 0.037 2.485 2.465 17 1 H 0.923 0.026 2.647 2.544 18 1 H 0.924 0.070 2.089 2.260 19 1 H 0.923 0.052 2.300 2.372 20 1 H 0.923 0.036 2.500 2.473 21 1 H 0.922 0.031 2.574 2.509 22 1 H 0.924 0.068 2.103 2.268 23 1 H 0.923 0.052 2.290 2.367 24 6 C 3.794 0.020 20.244 6.407 25 6 C 3.808 -0.081 22.048 6.684 26 6 C 2.957 0.135 25.042 8.208 27 7 N 1.840 -0.301 28.651 7.932 28 6 C 2.899 0.175 24.249 8.074 29 7 N 1.837 -0.303 28.700 7.939 30 6 C 2.996 0.109 25.577 8.296 31 6 C 2.918 -0.047 29.162 8.856 32 6 C 2.916 -0.028 28.690 8.783 33 6 C 2.916 -0.033 28.814 8.802 34 6 C 2.914 -0.036 28.885 8.813 35 6 C 2.976 -0.016 28.415 8.744 36 6 C 3.807 0.025 20.157 6.391 37 6 C 3.810 -0.083 22.077 6.688 38 6 C 2.964 0.138 24.979 8.198 39 7 N 1.840 -0.285 28.237 7.875 40 6 C 2.902 0.186 24.033 8.038 41 7 N 1.837 -0.323 29.230 8.012 42 6 C 2.991 0.113 25.501 8.284 43 6 C 2.919 -0.054 29.337 8.882 44 6 C 2.916 -0.031 28.774 8.796 45 6 C 2.915 -0.037 28.915 8.818 46 6 C 2.915 -0.039 28.979 8.827 47 6 C 2.974 -0.007 28.202 8.711 48 6 C 3.822 0.002 20.524 6.447 49 6 C 3.807 -0.078 21.979 6.674 50 6 C 2.959 0.122 25.320 8.253 51 7 N 1.838 -0.290 28.360 7.892 52 6 C 2.902 0.161 24.514 8.118 53 7 N 1.837 -0.274 27.970 7.837 54 6 C 2.994 0.104 25.695 8.315 55 6 C 2.918 -0.041 29.018 8.834 56 6 C 2.916 -0.022 28.543 8.761 57 6 C 2.916 -0.027 28.671 8.780 58 6 C 2.914 -0.037 28.910 8.817 59 6 C 2.978 -0.024 28.587 8.770 60 1 H 0.924 0.081 1.969 2.194 61 1 H 0.923 0.018 2.761 2.599 62 1 H 0.925 0.052 2.293 2.368 63 1 H 0.924 0.060 2.195 2.317 64 1 H 0.925 0.021 2.724 2.581 65 1 H 0.926 0.047 2.359 2.402 66 1 H 0.926 0.060 2.194 2.316 67 1 H 0.926 0.059 2.215 2.328 68 1 H 0.926 0.045 2.387 2.416 69 1 H 0.924 0.062 2.180 2.309 70 1 H 0.923 0.034 2.530 2.488 71 1 H 0.924 0.065 2.144 2.290 72 1 H 0.925 0.051 2.313 2.378 73 1 H 0.925 0.023 2.695 2.567 74 1 H 0.926 0.047 2.351 2.398 75 1 H 0.926 0.049 2.327 2.385 76 1 H 0.926 0.048 2.343 2.394 77 1 H 0.926 0.043 2.406 2.426 78 1 H 0.922 0.022 2.699 2.569 79 1 H 0.924 0.112 1.681 2.028 80 1 H 0.924 0.056 2.247 2.344 81 1 H 0.924 0.057 2.229 2.335 82 1 H 0.925 0.031 2.576 2.510 83 1 H 0.926 0.062 2.179 2.308 84 1 H 0.926 0.061 2.192 2.315 85 1 H 0.926 0.059 2.212 2.326 86 1 H 0.926 0.048 2.347 2.396 87 7 N 1.838 -0.116 24.293 7.304 88 7 N 1.897 -0.312 28.932 7.974 89 1 H 0.860 0.218 1.018 1.580 Mol. C6AA /au·bohr⁶ : 103772.724851 Mol. C8AA /au·bohr⁸ : 2810269.130099 Mol. α(0) /au : 511.242009 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 3.265 -- 24 C 1.030 8 C 1.005 2 Mo 0.973 2 42 Mo 6.952 -- 87 N 1.748 3 N 1.063 11 N 1.028 1 N 0.973 88 N 0.545 6 N 0.374 3 7 N 3.304 -- 2 Mo 1.063 48 C 1.014 4 C 1.004 4 6 C 3.992 -- 3 N 1.004 5 C 0.990 20 H 0.958 21 H 0.944 5 6 C 3.974 -- 4 C 0.990 6 N 0.972 23 H 0.965 22 H 0.949 6 7 N 3.439 -- 7 C 0.977 5 C 0.972 9 C 0.972 2 Mo 0.374 7 6 C 3.974 -- 8 C 0.986 6 N 0.977 15 H 0.964 14 H 0.949 8 6 C 3.993 -- 1 N 1.005 7 C 0.986 12 H 0.956 13 H 0.948 9 6 C 3.973 -- 10 C 0.987 6 N 0.972 19 H 0.966 18 H 0.954 10 6 C 3.989 -- 11 N 1.006 9 C 0.987 16 H 0.959 17 H 0.941 11 7 N 3.294 -- 2 Mo 1.028 36 C 1.025 10 C 1.006 12 1 H 0.998 -- 8 C 0.956 13 1 H 0.998 -- 8 C 0.948 14 1 H 0.995 -- 7 C 0.949 15 1 H 0.996 -- 7 C 0.964 16 1 H 0.998 -- 10 C 0.959 17 1 H 0.998 -- 10 C 0.941 18 1 H 0.994 -- 9 C 0.954 19 1 H 0.996 -- 9 C 0.966 20 1 H 0.998 -- 4 C 0.958 21 1 H 0.998 -- 4 C 0.944 22 1 H 0.995 -- 5 C 0.949 23 1 H 0.996 -- 5 C 0.965 24 6 C 3.985 -- 1 N 1.030 61 H 0.955 25 C 0.942 60 H 0.935 25 6 C 3.993 -- 26 C 1.026 62 H 0.967 63 H 0.955 24 C 0.942 26 6 C 3.963 -- 27 N 1.452 35 C 1.227 25 C 1.026 27 7 N 3.061 -- 26 C 1.452 28 C 1.330 28 6 C 3.969 -- 29 N 1.532 27 N 1.330 64 H 0.956 29 7 N 3.039 -- 28 C 1.532 30 C 1.256 30 6 C 3.977 -- 31 C 1.281 29 N 1.256 35 C 1.242 31 6 C 3.981 -- 32 C 1.539 30 C 1.281 65 H 0.967 34 C 0.115 32 6 C 3.979 -- 31 C 1.539 33 C 1.330 66 H 0.968 33 6 C 3.986 -- 34 C 1.541 32 C 1.330 67 H 0.968 34 6 C 3.986 -- 33 C 1.541 35 C 1.287 68 H 0.957 31 C 0.115 35 6 C 3.989 -- 34 C 1.287 30 C 1.242 26 C 1.227 36 6 C 3.987 -- 11 N 1.025 70 H 0.956 37 C 0.945 69 H 0.944 37 6 C 3.995 -- 38 C 1.018 72 H 0.967 71 H 0.965 36 C 0.945 38 6 C 3.967 -- 39 N 1.473 47 C 1.202 37 C 1.018 39 7 N 3.055 -- 38 C 1.473 40 C 1.327 40 6 C 3.967 -- 41 N 1.504 39 N 1.327 73 H 0.957 41 7 N 3.034 -- 40 C 1.504 42 C 1.256 42 6 C 3.977 -- 43 C 1.283 41 N 1.256 47 C 1.233 43 6 C 3.988 -- 44 C 1.525 42 C 1.283 74 H 0.968 46 C 0.108 44 6 C 3.984 -- 43 C 1.525 45 C 1.345 75 H 0.969 45 6 C 3.986 -- 46 C 1.512 44 C 1.345 76 H 0.969 46 6 C 3.990 -- 45 C 1.512 47 C 1.283 77 H 0.947 43 C 0.108 47 6 C 3.989 -- 46 C 1.283 42 C 1.233 38 C 1.202 48 6 C 3.981 -- 3 N 1.014 49 C 0.984 78 H 0.950 79 H 0.924 49 6 C 3.993 -- 50 C 1.015 48 C 0.984 81 H 0.957 80 H 0.940 50 6 C 3.964 -- 51 N 1.502 59 C 1.234 49 C 1.015 51 7 N 3.057 -- 50 C 1.502 52 C 1.311 52 6 C 3.969 -- 53 N 1.552 51 N 1.311 82 H 0.956 53 7 N 3.056 -- 52 C 1.552 54 C 1.262 54 6 C 3.978 -- 55 C 1.273 53 N 1.262 59 C 1.249 55 6 C 3.989 -- 56 C 1.556 54 C 1.273 83 H 0.966 58 C 0.118 56 6 C 3.989 -- 55 C 1.556 57 C 1.322 84 H 0.968 57 6 C 3.990 -- 58 C 1.555 56 C 1.322 85 H 0.968 58 6 C 3.991 -- 57 C 1.555 59 C 1.283 86 H 0.964 55 C 0.118 59 6 C 3.989 -- 58 C 1.283 54 C 1.249 50 C 1.234 60 1 H 0.993 -- 24 C 0.935 61 1 H 0.998 -- 24 C 0.955 62 1 H 0.997 -- 25 C 0.967 63 1 H 0.995 -- 25 C 0.955 64 1 H 0.999 -- 28 C 0.956 65 1 H 0.997 -- 31 C 0.967 66 1 H 0.996 -- 32 C 0.968 67 1 H 0.996 -- 33 C 0.968 68 1 H 0.998 -- 34 C 0.957 69 1 H 0.995 -- 36 C 0.944 70 1 H 0.997 -- 36 C 0.956 71 1 H 0.995 -- 37 C 0.965 72 1 H 0.997 -- 37 C 0.967 73 1 H 0.999 -- 40 C 0.957 74 1 H 0.997 -- 43 C 0.968 75 1 H 0.997 -- 44 C 0.969 76 1 H 0.997 -- 45 C 0.969 77 1 H 0.998 -- 46 C 0.947 78 1 H 0.998 -- 48 C 0.950 79 1 H 0.986 -- 48 C 0.924 80 1 H 0.997 -- 49 C 0.940 81 1 H 0.996 -- 49 C 0.957 82 1 H 0.998 -- 52 C 0.956 83 1 H 0.996 -- 55 C 0.966 84 1 H 0.996 -- 56 C 0.968 85 1 H 0.996 -- 57 C 0.968 86 1 H 0.998 -- 58 C 0.964 87 7 N 3.520 -- 2 Mo 1.748 88 N 1.611 88 7 N 3.158 -- 87 N 1.611 89 H 0.847 2 Mo 0.545 89 1 H 0.950 -- 88 N 0.847 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 2.267 -2.612 4.573 full: 3.164 -3.226 5.620 18.329 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -60.121 64.366 -23.047 -34.569 0.560 83.168 q+dip: -81.577 79.244 -29.359 -37.138 0.238 110.937 full: -84.024 78.630 -27.360 -41.274 3.231 111.385 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 736.7443495 center of mass at/Å : -4.9444255 1.7746322 3.6507232 moments of inertia/u·Å² : 0.4259273E+04 0.1102259E+05 0.1118905E+05 rotational constants/cm⁻¹ : 0.3957866E-02 0.1529371E-02 0.1506618E-02 * 90 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9596588 (max) 2 42 Mo 3 7 N 1.9470824 3 7 N 4 6 C 1.4459217 4 6 C 5 6 C 1.5277287 5 6 C 6 7 N 1.4641475 6 7 N 7 6 C 1.4615777 1 7 N 8 6 C 1.4491200 7 6 C 8 6 C 1.5323056 6 7 N 9 6 C 1.4664817 9 6 C 10 6 C 1.5297954 2 42 Mo 11 7 N 1.9404107 10 6 C 11 7 N 1.4484575 8 6 C 12 1 H 1.1035269 8 6 C 13 1 H 1.1059561 7 6 C 14 1 H 1.0945416 7 6 C 15 1 H 1.1011696 10 6 C 16 1 H 1.1022817 10 6 C 17 1 H 1.1039513 9 6 C 18 1 H 1.0932625 9 6 C 19 1 H 1.0991993 4 6 C 20 1 H 1.1004741 4 6 C 21 1 H 1.1071966 5 6 C 22 1 H 1.0927831 5 6 C 23 1 H 1.0998632 1 7 N 24 6 C 1.4321246 26 6 C 27 7 N 1.3218943 27 7 N 28 6 C 1.3353766 28 6 C 29 7 N 1.2997546 29 7 N 30 6 C 1.3545066 30 6 C 31 6 C 1.4078687 31 6 C 32 6 C 1.3695815 32 6 C 33 6 C 1.4029023 33 6 C 34 6 C 1.3700718 26 6 C 35 6 C 1.4235575 30 6 C 35 6 C 1.4232398 34 6 C 35 6 C 1.4077846 11 7 N 36 6 C 1.4351914 38 6 C 39 7 N 1.3165249 39 7 N 40 6 C 1.3328539 40 6 C 41 7 N 1.3059321 41 7 N 42 6 C 1.3560272 42 6 C 43 6 C 1.4077468 43 6 C 44 6 C 1.3711663 44 6 C 45 6 C 1.3987177 45 6 C 46 6 C 1.3736861 38 6 C 47 6 C 1.4290253 42 6 C 47 6 C 1.4241774 46 6 C 47 6 C 1.4073635 3 7 N 48 6 C 1.4390060 48 6 C 49 6 C 1.5388398 50 6 C 51 7 N 1.3115978 51 7 N 52 6 C 1.3384488 52 6 C 53 7 N 1.2982896 53 7 N 54 6 C 1.3539502 54 6 C 55 6 C 1.4094956 55 6 C 56 6 C 1.3675824 56 6 C 57 6 C 1.4043501 57 6 C 58 6 C 1.3681968 50 6 C 59 6 C 1.4240589 54 6 C 59 6 C 1.4216120 58 6 C 59 6 C 1.4093887 24 6 C 60 1 H 1.0912897 24 6 C 61 1 H 1.1033780 25 6 C 62 1 H 1.0885363 25 6 C 63 1 H 1.0924132 28 6 C 64 1 H 1.0846840 31 6 C 65 1 H 1.0785151 32 6 C 66 1 H 1.0791197 33 6 C 67 1 H 1.0797865 34 6 C 68 1 H 1.0791833 36 6 C 69 1 H 1.0949843 36 6 C 70 1 H 1.1027973 37 6 C 71 1 H 1.0905335 37 6 C 72 1 H 1.0892210 40 6 C 73 1 H 1.0838152 43 6 C 74 1 H 1.0792318 44 6 C 75 1 H 1.0802949 45 6 C 76 1 H 1.0805884 46 6 C 77 1 H 1.0796222 48 6 C 78 1 H 1.1066086 48 6 C 79 1 H 1.0913097 49 6 C 80 1 H 1.0939614 49 6 C 81 1 H 1.0926231 52 6 C 82 1 H 1.0836969 55 6 C 83 1 H 1.0785175 56 6 C 84 1 H 1.0796664 57 6 C 85 1 H 1.0796537 58 6 C 86 1 H 1.0785007 (min) 2 42 Mo 87 7 N 1.7535972 87 7 N 88 7 N 1.2170912 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0909420 1.1071966 1.0785007 6 C 6 C 25 1.4220097 1.5388398 1.3675824 6 C 7 N 21 1.3793898 1.4664817 1.2982896 7 N 7 N 1 1.2170912 1.2170912 1.2170912 7 N 42 Mo 4 1.9001873 1.9596588 1.7535972 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 9.86 12.14 17.32 23.24 24.36 30.06 eigval : 38.42 50.02 55.76 59.20 64.60 66.35 eigval : 77.58 94.76 98.65 102.64 115.06 123.69 eigval : 131.56 140.95 142.34 157.76 158.27 165.68 eigval : 170.23 172.90 177.64 195.49 203.30 218.67 eigval : 223.17 232.56 243.11 254.13 264.48 276.12 eigval : 284.74 293.03 298.54 301.55 313.93 335.72 eigval : 358.85 371.45 375.62 377.45 383.73 392.78 eigval : 408.57 422.12 422.57 426.08 430.28 436.79 eigval : 446.45 448.80 453.32 463.14 476.80 487.41 eigval : 491.68 493.07 499.68 503.62 505.20 506.88 eigval : 520.96 524.79 532.14 536.36 538.38 566.71 eigval : 578.24 582.97 598.39 604.13 613.67 632.00 eigval : 633.79 634.89 676.78 724.71 728.04 744.21 eigval : 745.80 755.29 762.93 768.40 768.91 772.15 eigval : 790.52 803.44 804.07 805.20 833.59 847.71 eigval : 858.14 866.28 870.08 873.27 876.54 880.20 eigval : 885.97 889.79 892.54 897.13 902.20 905.85 eigval : 907.07 912.35 915.08 922.81 927.63 930.81 eigval : 934.13 943.71 949.96 966.94 968.31 1005.99 eigval : 1008.83 1012.90 1018.39 1032.45 1036.75 1048.14 eigval : 1053.04 1060.33 1064.74 1068.93 1069.72 1072.14 eigval : 1074.12 1075.52 1080.93 1096.11 1108.08 1109.19 eigval : 1115.86 1134.35 1138.87 1141.44 1144.28 1144.96 eigval : 1159.97 1171.60 1174.92 1175.81 1178.89 1181.73 eigval : 1183.39 1187.42 1192.84 1201.15 1202.23 1206.29 eigval : 1208.64 1223.26 1229.47 1232.21 1234.41 1235.04 eigval : 1238.59 1240.19 1241.39 1244.01 1250.72 1252.55 eigval : 1253.46 1269.95 1278.67 1279.64 1296.85 1306.66 eigval : 1307.28 1311.32 1317.38 1324.19 1326.73 1332.05 eigval : 1334.91 1337.59 1340.58 1342.27 1345.17 1346.48 eigval : 1352.09 1355.64 1357.75 1359.63 1373.06 1382.22 eigval : 1387.97 1430.65 1433.57 1434.18 1444.53 1445.08 eigval : 1447.95 1448.53 1453.74 1455.23 1456.19 1457.65 eigval : 1459.78 1478.65 1484.67 1490.26 1490.75 1499.18 eigval : 1500.33 1523.58 1527.26 1537.81 1543.89 1548.27 eigval : 1565.00 1587.70 1597.03 1603.20 1748.12 2762.64 eigval : 2767.84 2775.53 2792.43 2819.28 2825.68 2835.79 eigval : 2851.74 2862.59 2864.12 2879.88 2888.39 2934.66 eigval : 2952.34 2953.25 2965.17 2966.12 2968.23 2971.48 eigval : 2982.57 2991.67 2996.65 3003.13 3014.95 3022.64 eigval : 3029.26 3038.13 3071.22 3077.83 3080.66 3083.01 eigval : 3086.03 3089.67 3090.46 3097.41 3098.67 3101.46 eigval : 3108.09 3109.10 3234.43 reduced masses (amu) 1: 24.28 2: 14.19 3: 20.80 4: 14.05 5: 20.95 6: 13.30 7: 14.63 8: 14.10 9: 13.24 10: 14.69 11: 14.03 12: 14.54 13: 18.12 14: 12.53 15: 13.84 16: 11.20 17: 16.96 18: 14.17 19: 12.36 20: 14.79 21: 12.15 22: 15.22 23: 14.32 24: 16.96 25: 12.37 26: 9.79 27: 15.83 28: 15.52 29: 12.03 30: 12.48 31: 12.52 32: 15.07 33: 15.71 34: 12.69 35: 14.47 36: 12.87 37: 15.36 38: 16.88 39: 12.44 40: 18.38 41: 13.72 42: 17.52 43: 12.87 44: 13.16 45: 12.48 46: 12.07 47: 20.30 48: 16.93 49: 9.39 50: 11.01 51: 9.69 52: 9.09 53: 9.56 54: 7.08 55: 10.57 56: 9.88 57: 9.75 58: 9.88 59: 9.66 60: 9.82 61: 10.32 62: 10.37 63: 10.84 64: 18.19 65: 10.66 66: 11.42 67: 11.45 68: 12.71 69: 12.57 70: 13.97 71: 15.05 72: 15.55 73: 17.28 74: 11.43 75: 10.94 76: 13.78 77: 11.24 78: 9.87 79: 10.38 80: 10.51 81: 10.28 82: 10.22 83: 10.31 84: 10.98 85: 10.76 86: 10.73 87: 36.24 88: 10.57 89: 10.58 90: 8.96 91: 11.45 92: 11.39 93: 10.27 94: 5.30 95: 4.20 96: 4.43 97: 6.24 98: 11.35 99: 11.37 100: 11.38 101: 6.37 102: 5.76 103: 5.95 104: 5.15 105: 4.11 106: 6.94 107: 3.75 108: 9.93 109: 5.64 110: 5.39 111: 9.54 112: 6.34 113: 7.15 114: 4.72 115: 7.35 116: 3.96 117: 3.90 118: 3.28 119: 8.49 120: 3.46 121: 3.30 122: 8.86 123: 9.28 124: 8.59 125: 9.13 126: 9.71 127: 8.26 128: 7.21 129: 6.96 130: 9.46 131: 9.67 132: 6.81 133: 7.13 134: 7.39 135: 7.41 136: 7.49 137: 7.09 138: 8.65 139: 8.99 140: 7.27 141: 9.34 142: 7.80 143: 4.96 144: 6.72 145: 5.79 146: 5.79 147: 5.94 148: 5.86 149: 5.20 150: 5.35 151: 9.43 152: 4.78 153: 5.52 154: 3.00 155: 3.41 156: 3.28 157: 8.34 158: 6.05 159: 8.41 160: 7.69 161: 8.45 162: 5.50 163: 4.57 164: 5.53 165: 4.15 166: 5.28 167: 4.63 168: 4.82 169: 4.35 170: 4.78 171: 4.24 172: 4.99 173: 4.58 174: 3.70 175: 5.33 176: 5.37 177: 4.68 178: 4.50 179: 10.49 180: 8.68 181: 9.39 182: 4.09 183: 3.75 184: 4.10 185: 4.47 186: 5.98 187: 4.92 188: 4.40 189: 9.41 190: 8.78 191: 4.99 192: 7.66 193: 4.63 194: 8.80 195: 7.87 196: 9.77 197: 10.41 198: 10.50 199: 11.12 200: 8.94 201: 8.95 202: 7.66 203: 1.94 204: 2.19 205: 3.69 206: 3.72 207: 2.02 208: 4.22 209: 2.79 210: 3.50 211: 1.94 212: 10.27 213: 9.86 214: 10.22 215: 2.71 216: 1.97 217: 1.93 218: 11.66 219: 11.59 220: 11.77 221: 11.88 222: 11.97 223: 12.21 224: 11.45 225: 11.48 226: 11.48 227: 13.99 228: 1.80 229: 1.86 230: 1.70 231: 1.86 232: 1.69 233: 1.71 234: 1.51 235: 1.52 236: 1.58 237: 1.73 238: 1.73 239: 1.73 240: 1.72 241: 1.72 242: 1.96 243: 1.72 244: 1.48 245: 1.78 246: 1.71 247: 1.71 248: 1.73 249: 1.81 250: 1.67 251: 1.72 252: 1.77 253: 1.77 254: 1.78 255: 1.75 256: 1.81 257: 1.76 258: 1.77 259: 1.87 260: 1.83 261: 1.82 262: 1.85 263: 1.88 264: 1.87 265: 1.88 266: 1.88 267: 1.80 IR intensities (km·mol⁻¹) 1: 0.79 2: 1.05 3: 0.65 4: 2.33 5: 0.25 6: 0.44 7: 0.06 8: 0.38 9: 1.10 10: 0.67 11: 0.54 12: 1.61 13: 1.18 14: 0.63 15: 1.63 16: 0.75 17: 4.96 18: 2.11 19: 1.46 20: 2.14 21: 0.47 22: 1.34 23: 11.65 24: 13.00 25: 12.18 26: 1.12 27: 3.08 28: 0.35 29: 1.41 30: 3.99 31: 4.59 32: 3.09 33: 0.89 34: 0.13 35: 4.34 36: 3.49 37: 0.94 38: 0.63 39: 2.21 40: 2.08 41: 2.12 42: 10.38 43: 11.91 44: 3.48 45: 2.45 46: 9.13 47: 8.01 48: 7.85 49: 15.29 50: 12.78 51: 9.76 52: 4.64 53: 6.54 54: 17.99 55: 7.24 56: 3.50 57: 0.45 58: 5.67 59: 14.96 60: 11.90 61: 4.68 62: 6.93 63: 3.89 64: 10.06 65: 2.94 66: 0.31 67: 2.09 68: 7.32 69: 7.01 70: 5.79 71: 1.69 72: 10.95 73: 46.05 74: 10.07 75: 5.82 76: 40.96 77: 12.87 78: 0.16 79: 13.87 80: 8.75 81: 6.04 82: 2.72 83: 4.92 84: 19.24 85: 10.72 86: 28.32 87: 28.65 88: 4.27 89: 7.15 90: 3.38 91: 62.31 92: 12.35 93: 8.54 94: 78.11 95: 49.60 96: 8.54 97: 56.98 98: 1.55 99: 3.57 100: 1.80 101: 4.12 102: 36.33 103: 13.00 104: 21.05 105: 13.66 106: 10.40 107: 1.91 108: 26.98 109: 11.23 110: 0.89 111: 22.55 112: 6.55 113: 4.17 114: 1.99 115: 14.53 116: 1.07 117: 0.47 118: 0.86 119: 89.76 120: 0.45 121: 0.13 122: 32.55 123: 16.42 124: 32.59 125: 62.51 126: 9.20 127: 5.05 128: 1.88 129: 0.46 130: 51.36 131: 23.74 132: 3.88 133: 31.91 134: 14.44 135: 15.97 136: 8.70 137: 10.51 138: 44.71 139:101.20 140: 9.50 141: 89.88 142: 59.46 143:176.01 144: 5.23 145:134.04 146: 9.81 147: 22.75 148: 1.25 149: 16.53 150: 24.73 151: 29.11 152: 21.90 153: 14.57 154: 9.08 155: 18.90 156: 5.06 157: 6.81 158: 10.19 159: 2.64 160: 7.33 161: 1.70 162: 10.23 163: 3.46 164: 4.56 165: 26.40 166: 0.29 167: 4.02 168: 1.78 169: 36.64 170: 6.43 171: 3.99 172: 6.48 173: 10.35 174: 38.53 175: 13.58 176: 23.88 177: 59.65 178: 12.20 179: 0.90 180: 4.05 181: 9.03 182: 17.20 183: 74.77 184: 4.71 185: 17.50 186: 10.05 187: 23.21 188: 3.95 189:153.13 190: 62.47 191: 13.21 192: 19.49 193: 29.64 194: 56.38 195: 34.09 196: 39.50 197:106.96 198: 20.98 199: 56.51 200: 11.89 201: 46.71 202: 4.69 203: 2.01 204: 0.84 205: 1.41 206: 29.59 207: 9.92 208: 35.43 209: 7.26 210: 32.13 211: 2.46 212:374.22 213:233.04 214:151.85 215: 21.78 216: 1.75 217: 3.79 218: 71.11 219:123.54 220:515.70 221: 98.39 222:322.81 223:209.89 224: 11.43 225: 24.07 226: 1.20 227:778.85 228: 61.13 229: 71.51 230:140.15 231: 75.52 232:162.27 233:244.62 234:101.92 235:166.50 236:103.53 237: 60.07 238: 58.49 239: 96.12 240: 24.36 241: 18.64 242: 19.33 243: 9.47 244: 10.56 245: 36.29 246: 20.31 247: 32.52 248: 34.08 249: 37.82 250: 58.07 251: 29.00 252: 72.46 253: 91.97 254: 50.63 255: 4.07 256: 36.47 257: 11.98 258: 5.26 259: 74.04 260: 34.77 261: 19.27 262: 44.11 263: 46.97 264: 43.40 265: 29.57 266: 32.22 267: 59.91 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 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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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 261 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 9.86 -2.39665 ( 0.15%) -1.53736 ( 99.85%) -1.53866 2 12.14 -2.27345 ( 0.35%) -1.47576 ( 99.65%) -1.47852 3 17.32 -2.06304 ( 1.42%) -1.37052 ( 98.58%) -1.38036 4 23.24 -1.88905 ( 4.46%) -1.28346 ( 95.54%) -1.31048 5 24.36 -1.86122 ( 5.33%) -1.26953 ( 94.67%) -1.30110 6 30.06 -1.73684 ( 11.56%) -1.20726 ( 88.44%) -1.26846 7 38.42 -1.59183 ( 25.85%) -1.13459 ( 74.15%) -1.25277 8 50.02 -1.43607 ( 50.04%) -1.05642 ( 49.96%) -1.24640 9 55.76 -1.37207 ( 60.73%) -1.02425 ( 39.27%) -1.23548 10 59.20 -1.33678 ( 66.28%) -1.00649 ( 33.72%) -1.22541 11 64.60 -1.28544 ( 73.59%) -0.98063 ( 26.41%) -1.20495 12 66.35 -1.26974 ( 75.62%) -0.97272 ( 24.38%) -1.19732 13 77.58 -1.17805 ( 85.28%) -0.92641 ( 14.72%) -1.14102 14 94.76 -1.06119 ( 92.81%) -0.86714 ( 7.19%) -1.04723 15 98.65 -1.03778 ( 93.81%) -0.85522 ( 6.19%) -1.02648 16 102.64 -1.01474 ( 94.67%) -0.84347 ( 5.33%) -1.00561 17 115.06 -0.94864 ( 96.56%) -0.80966 ( 3.44%) -0.94386 18 123.69 -0.90694 ( 97.40%) -0.78822 ( 2.60%) -0.90385 19 131.56 -0.87151 ( 97.96%) -0.76994 ( 2.04%) -0.86943 20 140.95 -0.83211 ( 98.44%) -0.74953 ( 1.56%) -0.83083 21 142.34 -0.82654 ( 98.50%) -0.74663 ( 1.50%) -0.82534 22 157.76 -0.76818 ( 99.00%) -0.71615 ( 1.00%) -0.76766 23 158.27 -0.76637 ( 99.01%) -0.71520 ( 0.99%) -0.76586 24 165.68 -0.74058 ( 99.18%) -0.70164 ( 0.82%) -0.74026 25 170.23 -0.72539 ( 99.26%) -0.69362 ( 0.74%) -0.72516 26 172.90 -0.71666 ( 99.31%) -0.68900 ( 0.69%) -0.71647 27 177.64 -0.70157 ( 99.38%) -0.68099 ( 0.62%) -0.70144 28 195.49 -0.64851 ( 99.57%) -0.65262 ( 0.43%) -0.64853 29 203.30 -0.62701 ( 99.64%) -0.64102 ( 0.36%) -0.62707 30 218.67 -0.58738 ( 99.73%) -0.61943 ( 0.27%) -0.58747 31 223.17 -0.57639 ( 99.75%) -0.61339 ( 0.25%) -0.57648 32 232.56 -0.55429 ( 99.79%) -0.60119 ( 0.21%) -0.55439 33 243.11 -0.53072 ( 99.82%) -0.58805 ( 0.18%) -0.53082 34 254.13 -0.50737 ( 99.85%) -0.57491 ( 0.15%) -0.50747 35 264.48 -0.48657 ( 99.87%) -0.56308 ( 0.13%) -0.48667 36 276.12 -0.46439 ( 99.89%) -0.55032 ( 0.11%) -0.46448 37 284.74 -0.44873 ( 99.91%) -0.54122 ( 0.09%) -0.44881 38 293.03 -0.43422 ( 99.92%) -0.53272 ( 0.08%) -0.43431 39 298.54 -0.42489 ( 99.92%) -0.52720 ( 0.08%) -0.42497 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.451E+20 25473.859 158.527 158.751 ROT 0.554E+08 888.752 2.981 38.413 INT 0.250E+28 26362.611 161.508 197.164 TR 0.193E+29 1481.254 4.968 45.650 TOT 27843.8653 166.4761 242.8143 1015.9350 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.443720E-01 0.747477E+00 0.115369E+00 0.632108E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -134.211783646819 Eh :: ::.................................................:: :: total energy -134.843891454321 Eh :: :: zero point energy 0.703104688181 Eh :: :: G(RRHO) w/o ZPVE -0.070996880679 Eh :: :: G(RRHO) contrib. 0.632107807502 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -134.843891454321 Eh | | TOTAL ENTHALPY -134.096414742388 Eh | | TOTAL FREE ENERGY -134.211783646819 Eh | | GRADIENT NORM 0.000333265822 Eh/α | | HOMO-LUMO GAP 0.334296371740 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:51.824 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 28.075 sec * cpu-time: 0 d, 0 h, 3 min, 35.135 sec * ratio c/w: 7.663 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.138 sec * cpu-time: 0 d, 0 h, 0 min, 0.935 sec * ratio c/w: 6.793 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.207 sec * cpu-time: 0 d, 0 h, 0 min, 53.611 sec * ratio c/w: 7.439 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.573 sec * cpu-time: 0 d, 0 h, 2 min, 39.486 sec * ratio c/w: 7.752 speedup