----------------------------------------------------------- | ===================== | | 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 09:47:29.237 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node309 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 268 : : # atomic orbitals 267 : : # shells 155 : : # electrons 280 : : 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 -155.2347955 -0.155235E+03 0.110E-04 1.94 0.0 T 2 -155.2347955 0.121133E-09 0.121E-04 1.94 82.5 T 3 -155.2347955 -0.215863E-09 0.611E-05 1.94 163.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7512450 -20.4424 ... ... ... ... 134 2.0000 -0.4153204 -11.3014 135 2.0000 -0.4065063 -11.0616 136 2.0000 -0.4060710 -11.0498 137 2.0000 -0.3878862 -10.5549 138 2.0000 -0.3871454 -10.5348 139 2.0000 -0.3847776 -10.4703 140 2.0000 -0.3823313 -10.4038 (HOMO) 141 -0.3110130 -8.4631 (LUMO) 142 -0.3106872 -8.4542 143 -0.3045210 -8.2864 144 -0.2900982 -7.8940 145 -0.2860525 -7.7839 ... ... ... 267 1.5514461 42.2170 ------------------------------------------------------------- HL-Gap 0.0713182 Eh 1.9407 eV Fermi-level -0.3466721 Eh -9.4334 eV SCC (total) 0 d, 0 h, 0 min, 0.140 sec SCC setup ... 0 min, 0.004 sec ( 2.743%) Dispersion ... 0 min, 0.004 sec ( 2.675%) classical contributions ... 0 min, 0.000 sec ( 0.276%) integral evaluation ... 0 min, 0.017 sec ( 11.963%) iterations ... 0 min, 0.047 sec ( 33.975%) molecular gradient ... 0 min, 0.066 sec ( 47.232%) printout ... 0 min, 0.002 sec ( 1.108%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -153.265852627964 Eh :: :: total w/o Gsasa/hb -153.222203619193 Eh :: :: gradient norm 0.103395283656 Eh/a0 :: :: HOMO-LUMO gap 1.940667715365 eV :: ::.................................................:: :: SCC energy -155.234795484803 Eh :: :: -> isotropic ES 0.208291158848 Eh :: :: -> anisotropic ES 0.007441521598 Eh :: :: -> anisotropic XC 0.106898890397 Eh :: :: -> dispersion -0.146020756625 Eh :: :: -> Gsolv -0.095354050954 Eh :: :: -> Gelec -0.051705042183 Eh :: :: -> Gsasa -0.048172888643 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.961700000169 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000001461724 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 300 : : ANC micro-cycles 20 : : degrees of freedom 294 : :.................................................: : 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 9.9895971575190805E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010101 0.010142 0.010226 0.010421 0.010473 0.010592 0.010740 0.010868 0.010939 0.010996 0.011393 Highest eigenvalues 2.073096 2.094973 2.101563 2.128735 2.137270 2.147261 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -155.2347955 -0.155235E+03 0.645E-05 1.94 0.0 T 2 -155.2347955 0.981970E-10 0.130E-04 1.94 76.8 T 3 -155.2347955 -0.127727E-09 0.165E-05 1.94 605.5 T SCC iter. ... 0 min, 0.042 sec gradient ... 0 min, 0.066 sec * total energy : -153.2658526 Eh change -0.4226308E-10 Eh gradient norm : 0.1033954 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3412620 α lambda -0.2165568E-01 maximum displ.: 0.1007299 α in ANC's #94, #55, #62, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -155.3365886 -0.155337E+03 0.168E-01 1.93 0.0 T 2 -155.3361762 0.412407E-03 0.201E-01 1.94 1.0 T 3 -155.3368352 -0.659008E-03 0.107E-01 1.94 1.0 T 4 -155.3368172 0.180250E-04 0.748E-02 1.94 1.0 T 5 -155.3368810 -0.637357E-04 0.333E-02 1.94 1.0 T 6 -155.3369263 -0.453296E-04 0.170E-02 1.94 1.0 T 7 -155.3369284 -0.209530E-05 0.106E-02 1.94 1.0 T 8 -155.3369308 -0.240521E-05 0.329E-03 1.94 3.0 T 9 -155.3369308 -0.576399E-07 0.125E-03 1.94 8.0 T 10 -155.3369309 -0.642278E-07 0.617E-04 1.94 16.2 T 11 -155.3369309 -0.360433E-08 0.356E-04 1.94 28.1 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.066 sec * total energy : -153.2812040 Eh change -0.1535134E-01 Eh gradient norm : 0.0454927 Eh/α predicted -0.1209025E-01 ( -21.24%) displ. norm : 0.3731937 α lambda -0.8419168E-02 maximum displ.: 0.1150373 α in ANC's #94, #15, #55, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -155.3964468 -0.155396E+03 0.148E-01 1.93 0.0 T 2 -155.3959790 0.467782E-03 0.231E-01 1.94 1.0 T 3 -155.3966988 -0.719791E-03 0.694E-02 1.94 1.0 T 4 -155.3966419 0.568362E-04 0.624E-02 1.94 1.0 T 5 -155.3967071 -0.651349E-04 0.239E-02 1.94 1.0 T 6 -155.3967203 -0.132007E-04 0.131E-02 1.94 1.0 T 7 -155.3967210 -0.750472E-06 0.941E-03 1.94 1.1 T 8 -155.3967226 -0.155636E-05 0.274E-03 1.94 3.7 T 9 -155.3967227 -0.788711E-07 0.167E-03 1.94 6.0 T 10 -155.3967227 -0.357509E-07 0.623E-04 1.94 16.0 T 11 -155.3967227 -0.445161E-08 0.280E-04 1.94 35.7 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.066 sec * total energy : -153.2858634 Eh change -0.4659453E-02 Eh gradient norm : 0.0125852 Eh/α predicted -0.4798931E-02 ( 2.99%) displ. norm : 0.3288850 α lambda -0.2185088E-02 maximum displ.: 0.1206230 α in ANC's #15, #16, #51, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -155.4030108 -0.155403E+03 0.131E-01 1.94 0.0 T 2 -155.4028399 0.170941E-03 0.174E-01 1.94 1.0 T 3 -155.4031372 -0.297304E-03 0.678E-02 1.94 1.0 T 4 -155.4031564 -0.191667E-04 0.406E-02 1.94 1.0 T 5 -155.4031607 -0.433860E-05 0.198E-02 1.94 1.0 T 6 -155.4031666 -0.593327E-05 0.258E-03 1.94 3.9 T 7 -155.4031666 0.173947E-07 0.341E-03 1.94 2.9 T 8 -155.4031667 -0.864074E-07 0.855E-04 1.94 11.7 T 9 -155.4031667 -0.187302E-08 0.696E-04 1.94 14.4 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -153.2865855 Eh change -0.7220555E-03 Eh gradient norm : 0.0168413 Eh/α predicted -0.1210819E-02 ( 67.69%) displ. norm : 0.3136331 α lambda -0.1776066E-02 maximum displ.: 0.1542850 α in ANC's #15, #16, #13, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -155.3971684 -0.155397E+03 0.635E-02 1.95 0.0 T 2 -155.3971635 0.489808E-05 0.715E-02 1.95 1.0 T 3 -155.3971869 -0.233849E-04 0.299E-02 1.95 1.0 T 4 -155.3971871 -0.188988E-06 0.178E-02 1.95 1.0 T 5 -155.3971891 -0.197318E-05 0.938E-03 1.95 1.1 T 6 -155.3971896 -0.551653E-06 0.211E-03 1.95 4.7 T 7 -155.3971897 -0.260895E-07 0.182E-03 1.95 5.5 T 8 -155.3971897 -0.211215E-07 0.585E-04 1.95 17.1 T 9 -155.3971897 -0.458442E-09 0.597E-04 1.95 16.7 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -153.2878394 Eh change -0.1253908E-02 Eh gradient norm : 0.0066690 Eh/α predicted -0.9753907E-03 ( -22.21%) displ. norm : 0.4066182 α lambda -0.1014490E-02 maximum displ.: 0.2146277 α in ANC's #15, #16, #13, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -155.3923885 -0.155392E+03 0.549E-02 1.95 0.0 T 2 -155.3923910 -0.252199E-05 0.501E-02 1.95 1.0 T 3 -155.3924015 -0.105492E-04 0.329E-02 1.95 1.0 T 4 -155.3924036 -0.206840E-05 0.185E-02 1.95 1.0 T 5 -155.3924050 -0.135646E-05 0.860E-03 1.95 1.2 T 6 -155.3924055 -0.573941E-06 0.283E-03 1.95 3.5 T 7 -155.3924056 -0.911479E-07 0.156E-03 1.95 6.4 T 8 -155.3924056 -0.119764E-07 0.618E-04 1.95 16.2 T 9 -155.3924056 -0.164124E-08 0.463E-04 1.95 21.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.066 sec * total energy : -153.2885817 Eh change -0.7422660E-03 Eh gradient norm : 0.0063761 Eh/α predicted -0.5911209E-03 ( -20.36%) displ. norm : 0.4541436 α lambda -0.7539892E-03 maximum displ.: 0.2263578 α in ANC's #15, #13, #16, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -155.3924729 -0.155392E+03 0.558E-02 1.96 0.0 T 2 -155.3924688 0.415699E-05 0.567E-02 1.96 1.0 T 3 -155.3924842 -0.154509E-04 0.387E-02 1.96 1.0 T 4 -155.3924869 -0.268012E-05 0.191E-02 1.96 1.0 T 5 -155.3924892 -0.233607E-05 0.952E-03 1.96 1.1 T 6 -155.3924901 -0.808347E-06 0.260E-03 1.96 3.8 T 7 -155.3924901 -0.760919E-07 0.142E-03 1.96 7.1 T 8 -155.3924901 -0.868681E-08 0.550E-04 1.96 18.2 T 9 -155.3924901 -0.233487E-08 0.365E-04 1.96 27.4 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -153.2891690 Eh change -0.5873010E-03 Eh gradient norm : 0.0062097 Eh/α predicted -0.4547487E-03 ( -22.57%) displ. norm : 0.4941053 α lambda -0.6595912E-03 maximum displ.: 0.2218180 α in ANC's #15, #13, #9, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -155.3949795 -0.155395E+03 0.600E-02 1.96 0.0 T 2 -155.3949786 0.849221E-06 0.587E-02 1.96 1.0 T 3 -155.3949878 -0.910905E-05 0.340E-02 1.96 1.0 T 4 -155.3949866 0.117152E-05 0.174E-02 1.96 1.0 T 5 -155.3949899 -0.330573E-05 0.646E-03 1.96 1.5 T 6 -155.3949904 -0.554822E-06 0.163E-03 1.96 6.1 T 7 -155.3949905 -0.232123E-07 0.155E-03 1.96 6.5 T 8 -155.3949905 -0.659963E-08 0.439E-04 1.96 22.8 T 9 -155.3949905 -0.195158E-08 0.240E-04 1.96 41.6 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -153.2896626 Eh change -0.4936689E-03 Eh gradient norm : 0.0047886 Eh/α predicted -0.4103185E-03 ( -16.88%) displ. norm : 0.4227589 α lambda -0.4181936E-03 maximum displ.: 0.1593834 α in ANC's #8, #15, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -155.3981126 -0.155398E+03 0.561E-02 1.96 0.0 T 2 -155.3981083 0.431868E-05 0.602E-02 1.96 1.0 T 3 -155.3981185 -0.101891E-04 0.294E-02 1.96 1.0 T 4 -155.3981166 0.186855E-05 0.188E-02 1.96 1.0 T 5 -155.3981203 -0.365848E-05 0.451E-03 1.96 2.2 T 6 -155.3981206 -0.296824E-06 0.200E-03 1.96 5.0 T 7 -155.3981206 -0.215788E-07 0.878E-04 1.96 11.4 T 8 -155.3981206 -0.242525E-08 0.319E-04 1.96 31.4 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.066 sec * total energy : -153.2899729 Eh change -0.3102376E-03 Eh gradient norm : 0.0034184 Eh/α predicted -0.2464840E-03 ( -20.55%) displ. norm : 0.3570447 α lambda -0.2746484E-03 maximum displ.: 0.1486146 α in ANC's #8, #9, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -155.3999933 -0.155400E+03 0.495E-02 1.97 0.0 T 2 -155.3999897 0.361884E-05 0.527E-02 1.97 1.0 T 3 -155.3999971 -0.741824E-05 0.259E-02 1.97 1.0 T 4 -155.3999961 0.989849E-06 0.154E-02 1.97 1.0 T 5 -155.3999985 -0.238171E-05 0.398E-03 1.97 2.5 T 6 -155.3999987 -0.203374E-06 0.187E-03 1.97 5.4 T 7 -155.3999987 -0.647086E-08 0.892E-04 1.97 11.2 T 8 -155.3999987 -0.697972E-08 0.220E-04 1.97 45.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -153.2901797 Eh change -0.2068525E-03 Eh gradient norm : 0.0029248 Eh/α predicted -0.1548314E-03 ( -25.15%) displ. norm : 0.3247467 α lambda -0.2106518E-03 maximum displ.: 0.1460465 α in ANC's #8, #9, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -155.4004937 -0.155400E+03 0.454E-02 1.97 0.0 T 2 -155.4004894 0.434286E-05 0.482E-02 1.97 1.0 T 3 -155.4004959 -0.645733E-05 0.260E-02 1.97 1.0 T 4 -155.4004962 -0.378776E-06 0.131E-02 1.97 1.0 T 5 -155.4004977 -0.145536E-05 0.291E-03 1.97 3.4 T 6 -155.4004978 -0.836832E-07 0.165E-03 1.97 6.1 T 7 -155.4004978 -0.441594E-08 0.821E-04 1.97 12.2 T 8 -155.4004978 -0.833933E-08 0.185E-04 1.97 53.9 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -153.2903421 Eh change -0.1623764E-03 Eh gradient norm : 0.0028042 Eh/α predicted -0.1164364E-03 ( -28.29%) displ. norm : 0.3242370 α lambda -0.1875928E-03 maximum displ.: 0.1515200 α in ANC's #8, #5, #9, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -155.3998402 -0.155400E+03 0.447E-02 1.97 0.0 T 2 -155.3998368 0.338565E-05 0.423E-02 1.97 1.0 T 3 -155.3998407 -0.388602E-05 0.300E-02 1.97 1.0 T 4 -155.3998430 -0.229086E-05 0.120E-02 1.97 1.0 T 5 -155.3998439 -0.937535E-06 0.259E-03 1.97 3.9 T 6 -155.3998440 -0.617357E-07 0.139E-03 1.97 7.2 T 7 -155.3998440 -0.129486E-07 0.786E-04 1.97 12.7 T 8 -155.3998440 -0.829365E-08 0.204E-04 1.97 49.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.066 sec * total energy : -153.2904906 Eh change -0.1485292E-03 Eh gradient norm : 0.0024861 Eh/α predicted -0.1036575E-03 ( -30.21%) displ. norm : 0.3584739 α lambda -0.1898605E-03 maximum displ.: 0.1685075 α in ANC's #8, #5, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -155.3986032 -0.155399E+03 0.488E-02 1.96 0.0 T 2 -155.3985986 0.459530E-05 0.410E-02 1.96 1.0 T 3 -155.3985981 0.509022E-06 0.408E-02 1.96 1.0 T 4 -155.3986061 -0.802521E-05 0.148E-02 1.96 1.0 T 5 -155.3986084 -0.226953E-05 0.382E-03 1.96 2.6 T 6 -155.3986085 -0.136777E-06 0.141E-03 1.96 7.1 T 7 -155.3986085 -0.275350E-08 0.103E-03 1.96 9.7 T 8 -155.3986086 -0.138280E-07 0.277E-04 1.96 36.1 T 9 -155.3986086 -0.282716E-08 0.142E-04 1.96 70.5 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -153.2906438 Eh change -0.1531651E-03 Eh gradient norm : 0.0024562 Eh/α predicted -0.1071301E-03 ( -30.06%) displ. norm : 0.4010022 α lambda -0.1962880E-03 maximum displ.: 0.1877097 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -155.3973110 -0.155397E+03 0.537E-02 1.96 0.0 T 2 -155.3973065 0.446741E-05 0.408E-02 1.96 1.0 T 3 -155.3972939 0.126091E-04 0.524E-02 1.96 1.0 T 4 -155.3973129 -0.190682E-04 0.147E-02 1.96 1.0 T 5 -155.3973172 -0.425303E-05 0.370E-03 1.96 2.7 T 6 -155.3973173 -0.145313E-06 0.143E-03 1.96 7.0 T 7 -155.3973173 -0.343434E-08 0.120E-03 1.96 8.3 T 8 -155.3973174 -0.828115E-08 0.310E-04 1.96 32.3 T 9 -155.3973174 -0.311832E-08 0.149E-04 1.96 67.3 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.066 sec * total energy : -153.2908023 Eh change -0.1585074E-03 Eh gradient norm : 0.0029741 Eh/α predicted -0.1139265E-03 ( -28.13%) displ. norm : 0.4182472 α lambda -0.1892587E-03 maximum displ.: 0.1946516 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -155.3967732 -0.155397E+03 0.553E-02 1.96 0.0 T 2 -155.3967681 0.505695E-05 0.425E-02 1.96 1.0 T 3 -155.3967582 0.998619E-05 0.518E-02 1.96 1.0 T 4 -155.3967758 -0.176874E-04 0.157E-02 1.96 1.0 T 5 -155.3967796 -0.373868E-05 0.300E-03 1.96 3.3 T 6 -155.3967797 -0.142861E-06 0.109E-03 1.96 9.2 T 7 -155.3967797 -0.116359E-07 0.694E-04 1.96 14.4 T 8 -155.3967797 -0.101551E-07 0.453E-04 1.96 22.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -153.2909532 Eh change -0.1508776E-03 Eh gradient norm : 0.0031769 Eh/α predicted -0.1111842E-03 ( -26.31%) displ. norm : 0.4027381 α lambda -0.1631693E-03 maximum displ.: 0.1860235 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -155.3972428 -0.155397E+03 0.519E-02 1.95 0.0 T 2 -155.3972384 0.441218E-05 0.435E-02 1.95 1.0 T 3 -155.3972391 -0.647427E-06 0.405E-02 1.95 1.0 T 4 -155.3972458 -0.669439E-05 0.185E-02 1.95 1.0 T 5 -155.3972479 -0.216584E-05 0.253E-03 1.95 3.9 T 6 -155.3972480 -0.114612E-06 0.125E-03 1.95 8.0 T 7 -155.3972481 -0.204256E-07 0.948E-04 1.95 10.5 T 8 -155.3972481 -0.426218E-08 0.217E-04 1.95 46.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.066 sec * total energy : -153.2910782 Eh change -0.1250382E-03 Eh gradient norm : 0.0026422 Eh/α predicted -0.9482179E-04 ( -24.17%) displ. norm : 0.3359225 α lambda -0.1142221E-03 maximum displ.: 0.1621813 α in ANC's #5, #8, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -155.3981832 -0.155398E+03 0.417E-02 1.95 0.0 T 2 -155.3981793 0.386012E-05 0.406E-02 1.95 1.0 T 3 -155.3981842 -0.493150E-05 0.266E-02 1.95 1.0 T 4 -155.3981850 -0.721712E-06 0.174E-02 1.95 1.0 T 5 -155.3981867 -0.172228E-05 0.190E-03 1.95 5.3 T 6 -155.3981868 -0.888171E-07 0.118E-03 1.95 8.5 T 7 -155.3981868 -0.145260E-07 0.648E-04 1.95 15.4 T 8 -155.3981868 -0.517397E-08 0.173E-04 1.95 57.9 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.066 sec * total energy : -153.2911664 Eh change -0.8817895E-04 Eh gradient norm : 0.0019197 Eh/α predicted -0.6356013E-04 ( -27.92%) displ. norm : 0.4486972 α lambda -0.9506438E-04 maximum displ.: 0.2260789 α in ANC's #5, #8, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -155.3998440 -0.155400E+03 0.543E-02 1.94 0.0 T 2 -155.3998364 0.754555E-05 0.585E-02 1.95 1.0 T 3 -155.3998481 -0.117192E-04 0.298E-02 1.95 1.0 T 4 -155.3998469 0.125189E-05 0.234E-02 1.94 1.0 T 5 -155.3998504 -0.348879E-05 0.220E-03 1.95 4.5 T 6 -155.3998505 -0.148874E-06 0.154E-03 1.95 6.5 T 7 -155.3998505 -0.231246E-07 0.740E-04 1.95 13.5 T 8 -155.3998505 -0.572581E-08 0.234E-04 1.95 42.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.066 sec * total energy : -153.2912653 Eh change -0.9894521E-04 Eh gradient norm : 0.0023328 Eh/α predicted -0.5178658E-04 ( -47.66%) displ. norm : 0.2042079 α lambda -0.6759989E-04 maximum displ.: 0.1054048 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -155.4002845 -0.155400E+03 0.241E-02 1.94 0.0 T 2 -155.4002830 0.149876E-05 0.262E-02 1.94 1.0 T 3 -155.4002853 -0.227570E-05 0.129E-02 1.94 1.0 T 4 -155.4002851 0.257127E-06 0.963E-03 1.94 1.0 T 5 -155.4002857 -0.671914E-06 0.101E-03 1.94 9.9 T 6 -155.4002857 -0.242462E-07 0.676E-04 1.94 14.8 T 7 -155.4002858 -0.392035E-08 0.347E-04 1.94 28.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.066 sec * total energy : -153.2913247 Eh change -0.5937861E-04 Eh gradient norm : 0.0022056 Eh/α predicted -0.3521407E-04 ( -40.70%) displ. norm : 0.3667420 α lambda -0.1296145E-03 maximum displ.: 0.1842710 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -155.4010628 -0.155401E+03 0.439E-02 1.94 0.0 T 2 -155.4010591 0.368139E-05 0.444E-02 1.94 1.0 T 3 -155.4010647 -0.556523E-05 0.245E-02 1.94 1.0 T 4 -155.4010644 0.283817E-06 0.147E-02 1.94 1.0 T 5 -155.4010662 -0.182996E-05 0.226E-03 1.94 4.4 T 6 -155.4010663 -0.855960E-07 0.118E-03 1.94 8.5 T 7 -155.4010663 -0.702187E-08 0.677E-04 1.94 14.8 T 8 -155.4010663 -0.180461E-08 0.245E-04 1.94 40.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -153.2914232 Eh change -0.9850228E-04 Eh gradient norm : 0.0020396 Eh/α predicted -0.7352584E-04 ( -25.36%) displ. norm : 0.3736492 α lambda -0.8906337E-04 maximum displ.: 0.1883619 α in ANC's #5, #3, #1, ... * RMSD in coord.: 0.5468837 α energy gain -0.2557058E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0019747403102394E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010144 0.010197 0.010320 0.010513 0.010571 0.010609 0.010790 0.010910 0.011031 0.011076 0.011358 Highest eigenvalues 2.162358 2.178386 2.179119 2.230947 2.234276 2.234924 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -155.4003121 -0.155400E+03 0.414E-02 1.94 0.0 T 2 -155.4003091 0.293577E-05 0.400E-02 1.94 1.0 T 3 -155.4003129 -0.378140E-05 0.256E-02 1.94 1.0 T 4 -155.4003135 -0.563204E-06 0.127E-02 1.94 1.0 T 5 -155.4003149 -0.144109E-05 0.195E-03 1.94 5.1 T 6 -155.4003150 -0.689938E-07 0.117E-03 1.94 8.5 T 7 -155.4003150 -0.856468E-08 0.681E-04 1.94 14.7 T 8 -155.4003150 -0.204778E-08 0.234E-04 1.94 42.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.066 sec * total energy : -153.2914897 Eh change -0.6652165E-04 Eh gradient norm : 0.0019910 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0588547 α lambda -0.3982334E-05 maximum displ.: 0.0177369 α in ANC's #1, #39, #5, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -155.4003828 -0.155400E+03 0.138E-02 1.94 0.0 T 2 -155.4003826 0.210334E-06 0.160E-02 1.94 1.0 T 3 -155.4003833 -0.731523E-06 0.633E-03 1.94 1.6 T 4 -155.4003833 0.560290E-07 0.393E-03 1.94 2.5 T 5 -155.4003834 -0.110590E-06 0.112E-03 1.94 8.9 T 6 -155.4003834 -0.133125E-07 0.460E-04 1.94 21.8 T 7 -155.4003834 -0.252606E-08 0.274E-04 1.94 36.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.066 sec * total energy : -153.2915230 Eh change -0.3330818E-04 Eh gradient norm : 0.0008877 Eh/α predicted -0.1440409E-04 ( -56.76%) displ. norm : 0.1529741 α lambda -0.4575831E-04 maximum displ.: 0.0518350 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -155.3999328 -0.155400E+03 0.299E-02 1.94 0.0 T 2 -155.3999309 0.188521E-05 0.329E-02 1.95 1.0 T 3 -155.3999350 -0.404693E-05 0.138E-02 1.95 1.0 T 4 -155.3999345 0.466776E-06 0.127E-02 1.95 1.0 T 5 -155.3999354 -0.886877E-06 0.225E-03 1.95 4.4 T 6 -155.3999355 -0.611649E-07 0.101E-03 1.95 9.9 T 7 -155.3999355 -0.109121E-07 0.605E-04 1.95 16.5 T 8 -155.3999355 -0.180623E-08 0.173E-04 1.95 57.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.066 sec * total energy : -153.2915475 Eh change -0.2448854E-04 Eh gradient norm : 0.0022975 Eh/α predicted -0.2311859E-04 ( -5.59%) displ. norm : 0.1218279 α lambda -0.5914979E-04 maximum displ.: 0.0466419 α in ANC's #5, #1, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -155.3994446 -0.155399E+03 0.240E-02 1.95 0.0 T 2 -155.3994452 -0.640133E-06 0.242E-02 1.95 1.0 T 3 -155.3994468 -0.160831E-05 0.130E-02 1.95 1.0 T 4 -155.3994468 -0.172354E-07 0.608E-03 1.95 1.6 T 5 -155.3994471 -0.241254E-06 0.405E-03 1.95 2.5 T 6 -155.3994472 -0.136739E-06 0.753E-04 1.95 13.3 T 7 -155.3994472 -0.165900E-08 0.557E-04 1.95 18.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.066 sec * total energy : -153.2915650 Eh change -0.1744353E-04 Eh gradient norm : 0.0022513 Eh/α predicted -0.3001758E-04 ( 72.08%) displ. norm : 0.0289254 α lambda -0.2641197E-04 maximum displ.: 0.0114077 α in ANC's #23, #39, #21, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -155.3998926 -0.155400E+03 0.857E-03 1.95 0.0 T 2 -155.3998926 0.729470E-07 0.721E-03 1.95 1.4 T 3 -155.3998928 -0.216867E-06 0.553E-03 1.95 1.8 T 4 -155.3998929 -0.171729E-06 0.336E-03 1.95 3.0 T 5 -155.3998930 -0.254668E-07 0.162E-03 1.95 6.2 T 6 -155.3998930 -0.191255E-07 0.280E-04 1.95 35.8 T 7 -155.3998930 -0.462819E-09 0.187E-04 1.95 53.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.066 sec * total energy : -153.2915850 Eh change -0.2001945E-04 Eh gradient norm : 0.0012491 Eh/α predicted -0.1322009E-04 ( -33.96%) displ. norm : 0.1344376 α lambda -0.3592164E-04 maximum displ.: 0.0564699 α in ANC's #1, #5, #10, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -155.4006643 -0.155401E+03 0.184E-02 1.94 0.0 T 2 -155.4006633 0.995852E-06 0.175E-02 1.94 1.0 T 3 -155.4006649 -0.162693E-05 0.123E-02 1.95 1.0 T 4 -155.4006655 -0.565273E-06 0.720E-03 1.95 1.4 T 5 -155.4006657 -0.192538E-06 0.306E-03 1.95 3.3 T 6 -155.4006658 -0.789773E-07 0.506E-04 1.95 19.8 T 7 -155.4006658 -0.987001E-09 0.404E-04 1.95 24.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.066 sec * total energy : -153.2916190 Eh change -0.3400429E-04 Eh gradient norm : 0.0013823 Eh/α predicted -0.1810682E-04 ( -46.75%) displ. norm : 0.1991712 α lambda -0.2798985E-04 maximum displ.: 0.0905114 α in ANC's #1, #5, #10, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -155.4004718 -0.155400E+03 0.228E-02 1.95 0.0 T 2 -155.4004707 0.112713E-05 0.256E-02 1.95 1.0 T 3 -155.4004726 -0.195187E-05 0.117E-02 1.95 1.0 T 4 -155.4004724 0.237841E-06 0.826E-03 1.95 1.2 T 5 -155.4004729 -0.515869E-06 0.103E-03 1.95 9.7 T 6 -155.4004729 -0.196542E-07 0.848E-04 1.95 11.8 T 7 -155.4004729 -0.210957E-08 0.350E-04 1.95 28.5 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.066 sec * total energy : -153.2916556 Eh change -0.3656718E-04 Eh gradient norm : 0.0015043 Eh/α predicted -0.1424596E-04 ( -61.04%) displ. norm : 0.3952585 α lambda -0.4997415E-04 maximum displ.: 0.1825233 α in ANC's #1, #5, #10, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -155.3997207 -0.155400E+03 0.455E-02 1.95 0.0 T 2 -155.3997159 0.473628E-05 0.533E-02 1.95 1.0 T 3 -155.3997243 -0.836129E-05 0.221E-02 1.95 1.0 T 4 -155.3997231 0.115786E-05 0.165E-02 1.95 1.0 T 5 -155.3997252 -0.203589E-05 0.203E-03 1.95 4.9 T 6 -155.3997252 -0.778466E-07 0.173E-03 1.95 5.8 T 7 -155.3997252 -0.744075E-08 0.705E-04 1.95 14.2 T 8 -155.3997253 -0.119342E-07 0.305E-04 1.95 32.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -153.2917145 Eh change -0.5893812E-04 Eh gradient norm : 0.0009848 Eh/α predicted -0.2672334E-04 ( -54.66%) displ. norm : 0.4188661 α lambda -0.3752512E-04 maximum displ.: 0.2003858 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -155.3993517 -0.155399E+03 0.461E-02 1.95 0.0 T 2 -155.3993473 0.445974E-05 0.535E-02 1.95 1.0 T 3 -155.3993554 -0.814589E-05 0.220E-02 1.95 1.0 T 4 -155.3993544 0.101961E-05 0.152E-02 1.96 1.0 T 5 -155.3993562 -0.182666E-05 0.199E-03 1.96 5.0 T 6 -155.3993563 -0.729618E-07 0.167E-03 1.96 6.0 T 7 -155.3993563 -0.370315E-08 0.797E-04 1.96 12.6 T 8 -155.3993563 -0.140297E-07 0.300E-04 1.96 33.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -153.2917554 Eh change -0.4089729E-04 Eh gradient norm : 0.0008036 Eh/α predicted -0.2022676E-04 ( -50.54%) displ. norm : 0.2617614 α lambda -0.2098827E-04 maximum displ.: 0.1338122 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -155.4000454 -0.155400E+03 0.268E-02 1.96 0.0 T 2 -155.4000437 0.160774E-05 0.307E-02 1.96 1.0 T 3 -155.4000466 -0.290239E-05 0.130E-02 1.96 1.0 T 4 -155.4000464 0.202666E-06 0.847E-03 1.96 1.2 T 5 -155.4000469 -0.491189E-06 0.136E-03 1.96 7.4 T 6 -155.4000470 -0.261549E-07 0.935E-04 1.96 10.7 T 7 -155.4000470 -0.424046E-08 0.446E-04 1.96 22.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.066 sec * total energy : -153.2917805 Eh change -0.2510642E-04 Eh gradient norm : 0.0006626 Eh/α predicted -0.1081551E-04 ( -56.92%) displ. norm : 0.2240797 α lambda -0.2167883E-04 maximum displ.: 0.1212155 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -155.4005963 -0.155401E+03 0.223E-02 1.96 0.0 T 2 -155.4005955 0.821945E-06 0.230E-02 1.96 1.0 T 3 -155.4005971 -0.163539E-05 0.115E-02 1.96 1.0 T 4 -155.4005971 0.207070E-07 0.735E-03 1.96 1.4 T 5 -155.4005974 -0.303982E-06 0.117E-03 1.96 8.5 T 6 -155.4005974 -0.191727E-07 0.691E-04 1.96 14.5 T 7 -155.4005974 -0.566675E-08 0.428E-04 1.96 23.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.066 sec * total energy : -153.2918073 Eh change -0.2684519E-04 Eh gradient norm : 0.0006588 Eh/α predicted -0.1108198E-04 ( -58.72%) displ. norm : 0.2409428 α lambda -0.2546316E-04 maximum displ.: 0.1335205 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -155.4007788 -0.155401E+03 0.248E-02 1.96 0.0 T 2 -155.4007782 0.519578E-06 0.229E-02 1.96 1.0 T 3 -155.4007794 -0.120311E-05 0.147E-02 1.96 1.0 T 4 -155.4007796 -0.116784E-06 0.733E-03 1.96 1.4 T 5 -155.4007800 -0.448586E-06 0.152E-03 1.96 6.6 T 6 -155.4007800 -0.355355E-07 0.672E-04 1.96 14.9 T 7 -155.4007801 -0.381809E-08 0.522E-04 1.96 19.1 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.066 sec * total energy : -153.2918387 Eh change -0.3137338E-04 Eh gradient norm : 0.0006455 Eh/α predicted -0.1306265E-04 ( -58.36%) displ. norm : 0.2819745 α lambda -0.2810618E-04 maximum displ.: 0.1565078 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -155.4007595 -0.155401E+03 0.278E-02 1.95 0.0 T 2 -155.4007587 0.732877E-06 0.241E-02 1.95 1.0 T 3 -155.4007596 -0.876620E-06 0.194E-02 1.95 1.0 T 4 -155.4007605 -0.880420E-06 0.963E-03 1.95 1.0 T 5 -155.4007612 -0.681873E-06 0.194E-03 1.95 5.2 T 6 -155.4007612 -0.515074E-07 0.832E-04 1.95 12.0 T 7 -155.4007612 -0.105066E-07 0.588E-04 1.95 17.0 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.066 sec * total energy : -153.2918741 Eh change -0.3538476E-04 Eh gradient norm : 0.0007323 Eh/α predicted -0.1455058E-04 ( -58.88%) displ. norm : 0.3581457 α lambda -0.3448472E-04 maximum displ.: 0.1991892 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -155.4002518 -0.155400E+03 0.329E-02 1.95 0.0 T 2 -155.4002516 0.150814E-06 0.276E-02 1.95 1.0 T 3 -155.4002523 -0.653701E-06 0.229E-02 1.95 1.0 T 4 -155.4002530 -0.692902E-06 0.834E-03 1.95 1.2 T 5 -155.4002539 -0.886554E-06 0.193E-03 1.95 5.2 T 6 -155.4002539 -0.570910E-07 0.982E-04 1.95 10.2 T 7 -155.4002539 -0.126191E-07 0.668E-04 1.95 15.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.066 sec * total energy : -153.2919187 Eh change -0.4458859E-04 Eh gradient norm : 0.0009113 Eh/α predicted -0.1822863E-04 ( -59.12%) displ. norm : 0.4785383 α lambda -0.4640616E-04 maximum displ.: 0.2663713 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -155.3996331 -0.155400E+03 0.416E-02 1.95 0.0 T 2 -155.3996329 0.188505E-06 0.344E-02 1.95 1.0 T 3 -155.3996337 -0.725473E-06 0.297E-02 1.95 1.0 T 4 -155.3996351 -0.146016E-05 0.116E-02 1.95 1.0 T 5 -155.3996366 -0.147067E-05 0.254E-03 1.95 3.9 T 6 -155.3996367 -0.102403E-06 0.128E-03 1.95 7.8 T 7 -155.3996367 -0.250756E-07 0.877E-04 1.95 11.4 T 8 -155.3996367 -0.555545E-08 0.234E-04 1.95 42.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.066 sec * total energy : -153.2919771 Eh change -0.5844409E-04 Eh gradient norm : 0.0011232 Eh/α predicted -0.2556885E-04 ( -56.25%) displ. norm : 0.5900799 α lambda -0.5419066E-04 maximum displ.: 0.3309157 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -155.3986865 -0.155399E+03 0.478E-02 1.94 0.0 T 2 -155.3986870 -0.463675E-06 0.401E-02 1.95 1.0 T 3 -155.3986888 -0.187706E-05 0.317E-02 1.95 1.0 T 4 -155.3986895 -0.707977E-06 0.116E-02 1.95 1.0 T 5 -155.3986913 -0.178221E-05 0.291E-03 1.95 3.4 T 6 -155.3986915 -0.134342E-06 0.154E-03 1.95 6.5 T 7 -155.3986915 -0.232884E-07 0.101E-03 1.95 9.9 T 8 -155.3986915 -0.803658E-08 0.296E-04 1.95 33.8 T 9 -155.3986915 -0.203735E-08 0.171E-04 1.95 58.4 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.066 sec * total energy : -153.2920399 Eh change -0.6279609E-04 Eh gradient norm : 0.0014290 Eh/α predicted -0.3128930E-04 ( -50.17%) displ. norm : 0.5361463 α lambda -0.4591688E-04 maximum displ.: 0.3033000 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -155.3986193 -0.155399E+03 0.414E-02 1.94 0.0 T 2 -155.3986199 -0.621098E-06 0.350E-02 1.95 1.0 T 3 -155.3986218 -0.188320E-05 0.263E-02 1.95 1.0 T 4 -155.3986221 -0.263682E-06 0.926E-03 1.95 1.1 T 5 -155.3986233 -0.124550E-05 0.261E-03 1.95 3.8 T 6 -155.3986234 -0.965606E-07 0.132E-03 1.95 7.6 T 7 -155.3986234 -0.158946E-07 0.932E-04 1.95 10.7 T 8 -155.3986234 -0.550767E-08 0.298E-04 1.95 33.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.066 sec * total energy : -153.2920928 Eh change -0.5282809E-04 Eh gradient norm : 0.0013540 Eh/α predicted -0.2589399E-04 ( -50.98%) displ. norm : 0.5339452 α lambda -0.4513366E-04 maximum displ.: 0.3027740 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -155.3990686 -0.155399E+03 0.402E-02 1.95 0.0 T 2 -155.3990692 -0.599152E-06 0.338E-02 1.95 1.0 T 3 -155.3990711 -0.187528E-05 0.250E-02 1.95 1.0 T 4 -155.3990714 -0.315395E-06 0.954E-03 1.95 1.0 T 5 -155.3990725 -0.109724E-05 0.273E-03 1.95 3.7 T 6 -155.3990726 -0.954081E-07 0.128E-03 1.95 7.8 T 7 -155.3990726 -0.181414E-07 0.922E-04 1.95 10.9 T 8 -155.3990726 -0.425064E-08 0.302E-04 1.95 33.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.066 sec * total energy : -153.2921412 Eh change -0.4839292E-04 Eh gradient norm : 0.0011350 Eh/α predicted -0.2542954E-04 ( -47.45%) displ. norm : 0.3712124 α lambda -0.3286337E-04 maximum displ.: 0.2044878 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -155.4000266 -0.155400E+03 0.307E-02 1.95 0.0 T 2 -155.4000270 -0.411163E-06 0.250E-02 1.95 1.0 T 3 -155.4000279 -0.821888E-06 0.198E-02 1.95 1.0 T 4 -155.4000282 -0.318963E-06 0.736E-03 1.95 1.4 T 5 -155.4000287 -0.564266E-06 0.184E-03 1.95 5.4 T 6 -155.4000288 -0.406826E-07 0.811E-04 1.95 12.3 T 7 -155.4000288 -0.909776E-08 0.754E-04 1.95 13.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.066 sec * total energy : -153.2921773 Eh change -0.3618196E-04 Eh gradient norm : 0.0009083 Eh/α predicted -0.1743840E-04 ( -51.80%) displ. norm : 0.3891613 α lambda -0.2824977E-04 maximum displ.: 0.2126032 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -155.3997406 -0.155400E+03 0.307E-02 1.95 0.0 T 2 -155.3997406 0.145768E-07 0.247E-02 1.96 1.0 T 3 -155.3997414 -0.837501E-06 0.194E-02 1.96 1.0 T 4 -155.3997421 -0.615219E-06 0.101E-02 1.96 1.0 T 5 -155.3997428 -0.748918E-06 0.203E-03 1.96 4.9 T 6 -155.3997429 -0.524884E-07 0.103E-03 1.96 9.7 T 7 -155.3997429 -0.156600E-07 0.743E-04 1.96 13.5 T 8 -155.3997429 -0.295492E-08 0.199E-04 1.96 50.1 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.066 sec * total energy : -153.2922060 Eh change -0.2869639E-04 Eh gradient norm : 0.0009698 Eh/α predicted -0.1507683E-04 ( -47.46%) displ. norm : 0.1581745 α lambda -0.1693683E-04 maximum displ.: 0.0706172 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -155.4016081 -0.155402E+03 0.180E-02 1.96 0.0 T 2 -155.4016080 0.965571E-07 0.141E-02 1.96 1.0 T 3 -155.4016081 -0.136269E-06 0.115E-02 1.96 1.0 T 4 -155.4016085 -0.372180E-06 0.459E-03 1.96 2.2 T 5 -155.4016086 -0.146147E-06 0.113E-03 1.96 8.8 T 6 -155.4016087 -0.136453E-07 0.442E-04 1.96 22.6 T 7 -155.4016087 -0.140889E-08 0.431E-04 1.96 23.2 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.066 sec * total energy : -153.2922209 Eh change -0.1483432E-04 Eh gradient norm : 0.0009160 Eh/α predicted -0.8563581E-05 ( -42.27%) displ. norm : 0.2043634 α lambda -0.1153074E-04 maximum displ.: 0.1137983 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -155.3998430 -0.155400E+03 0.148E-02 1.96 0.0 T 2 -155.3998429 0.110861E-06 0.146E-02 1.96 1.0 T 3 -155.3998436 -0.745622E-06 0.828E-03 1.96 1.2 T 4 -155.3998434 0.150655E-06 0.538E-03 1.96 1.9 T 5 -155.3998438 -0.325455E-06 0.123E-03 1.96 8.1 T 6 -155.3998438 -0.276760E-07 0.493E-04 1.96 20.3 T 7 -155.3998438 -0.385702E-08 0.434E-04 1.96 23.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.066 sec * total energy : -153.2922311 Eh change -0.1024129E-04 Eh gradient norm : 0.0007552 Eh/α predicted -0.5876446E-05 ( -42.62%) displ. norm : 0.0727122 α lambda -0.7830008E-05 maximum displ.: 0.0356002 α in ANC's #3, #1, #4, ... * RMSD in coord.: 0.5602763 α energy gain -0.8079017E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0028670786481415E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010121 0.010193 0.010315 0.010477 0.010559 0.010583 0.010793 0.010950 0.010999 0.011071 0.011323 Highest eigenvalues 2.163090 2.177613 2.178822 2.230198 2.233672 2.235436 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -155.4004527 -0.155400E+03 0.101E-02 1.96 0.0 T 2 -155.4004525 0.175413E-06 0.869E-03 1.96 1.2 T 3 -155.4004526 -0.320953E-07 0.858E-03 1.96 1.2 T 4 -155.4004529 -0.281699E-06 0.271E-03 1.96 3.7 T 5 -155.4004530 -0.120769E-06 0.774E-04 1.96 12.9 T 6 -155.4004530 -0.517622E-08 0.292E-04 1.96 34.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.066 sec * total energy : -153.2922396 Eh change -0.8439870E-05 Eh gradient norm : 0.0004759 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0240116 α lambda -0.2770574E-06 maximum displ.: 0.0102883 α in ANC's #5, #3, #7, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -155.4004621 -0.155400E+03 0.445E-03 1.96 0.0 T 2 -155.4004620 0.428466E-07 0.415E-03 1.96 2.4 T 3 -155.4004621 -0.661784E-07 0.275E-03 1.96 3.6 T 4 -155.4004621 -0.159851E-07 0.194E-03 1.96 5.1 T 5 -155.4004621 -0.161446E-07 0.402E-04 1.96 24.9 T 6 -155.4004621 -0.210514E-08 0.142E-04 1.96 70.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.066 sec * total energy : -153.2922442 Eh change -0.4654937E-05 Eh gradient norm : 0.0003030 Eh/α predicted -0.1897189E-05 ( -59.24%) displ. norm : 0.0904544 α lambda -0.1051060E-04 maximum displ.: 0.0399313 α in ANC's #5, #3, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0263916 Eh -16.5610 kcal/mol total RMSD : 0.9596511 a0 0.5078 Å total power (kW/mol): -1.5747972 (step) -7.8529 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.824 sec optimizer setup ... 0 min, 0.001 sec ( 0.014%) model hessian ... 0 min, 0.442 sec ( 5.010%) ANC generation ... 0 min, 0.031 sec ( 0.350%) coordinate transformation ... 0 min, 0.003 sec ( 0.034%) single point calculation ... 0 min, 8.228 sec ( 93.254%) optimization log ... 0 min, 0.023 sec ( 0.265%) hessian update ... 0 min, 0.004 sec ( 0.048%) rational function ... 0 min, 0.017 sec ( 0.192%) ================ final structure: ================ 100 xtb: 6.5.1 (b24c23e) N -3.13866905110634 0.61496979099568 4.99868239123881 Mo -4.28710459084676 1.97168389200121 5.70404600906381 N -4.92410006427317 1.46210061721506 7.43174881349604 C -4.10154924340758 1.36367214092854 8.62442689190114 C -2.65212534247640 1.25997195311323 8.16402054260640 N -2.49554169766272 2.12776383075658 6.98792263313325 C -1.34284889381154 1.70207165666262 6.18679219383901 C -1.74958686901884 0.46001530868222 5.40301838766827 C -2.35146396832587 3.52518679835124 7.40444679095333 C -2.67690119383452 4.41259215380521 6.20999478232686 N -3.79040994379777 3.82814083044356 5.46522614174157 H -1.08764143919854 0.36050843095074 4.53535900011204 H -1.63507402078171 -0.45689893671418 6.00364944846216 H -1.09334622794479 2.49932428870789 5.47878990023215 H -0.46619902856837 1.50930547846043 6.81856545541991 H -2.94506729673696 5.41407092254202 6.57694638097489 H -1.80291955506304 4.54033044412569 5.55012563845452 H -3.07436023964471 3.72820309754124 8.20148328389786 H -1.34254721700318 3.72783605350935 7.78723461484324 H -4.36773403772435 0.47247755117302 9.20936216673060 H -4.25774551032396 2.23851692514443 9.27497252918483 H -2.45170845149131 0.22604767018473 7.86858540464400 H -1.95094549094338 1.53902141261183 8.96011628487252 C -3.55949085488846 -0.48243460030949 4.13687932133829 C -2.80707757157600 -0.59507783601375 2.79763230411214 C -2.95157083382309 0.65008428231819 1.92382057451556 O -4.24915055292836 0.60323273500819 1.33364983022418 C -4.50720018142078 1.18322660648297 0.15109880563334 C -5.60495839338623 0.71068967835255 -0.54720607091663 C -5.90992554929849 1.23474115991207 -1.80353118655050 N -5.22290948350861 2.17484145908913 -2.39761706836173 C -4.17619260080337 2.69503339185329 -1.73136820582094 C -3.43979048001875 3.74197660642363 -2.32853068238283 C -2.38991856134803 4.29516575720977 -1.64880260978280 C -2.08615877827138 3.79928633598839 -0.37102632445845 N -2.73178484555932 2.82238571651192 0.20803842987758 C -3.76393630860092 2.24638046075071 -0.44330723598228 C -4.36622669359195 4.90394936387528 4.65665318063147 C -5.46129140713713 4.52839666185959 3.66322785672663 C -4.94977067357091 3.66062773631219 2.50901881002862 O -5.83192141331699 3.67030641920750 1.39609330952869 C -5.72841617200008 4.63729462099370 0.47200320878498 C -4.83733851675799 5.69118749798450 0.48450291587636 C -4.80418205191600 6.57390354920067 -0.60305027371734 N -5.57057606651966 6.49229966745780 -1.65406265672359 C -6.48309823458732 5.49870307547594 -1.68557088359724 C -7.35198542163093 5.38940787393510 -2.79157589554665 C -8.28424614546871 4.38836967195929 -2.80350317581466 C -8.34019179259432 3.50845450666034 -1.71048427678740 N -7.54666897711701 3.56988308035049 -0.67518019594387 C -6.61881218705846 4.54334049023622 -0.64447615921114 C -6.34274257000207 1.41531394395046 7.74215515465487 C -6.93052551697944 2.83442313197391 7.88361199311582 C -8.39946527695823 2.87403938577642 7.47442784080690 O -8.44444200071160 2.58455637213886 6.08196272924217 C -9.62605502800370 2.51675335266465 5.45375840008276 C -10.86471075909970 2.73122688958491 6.02240263348317 C -12.01104861473497 2.62586395169726 5.22080143083560 N -12.00893532929984 2.33377876657829 3.94973116002726 C -10.81563830003669 2.11833587632338 3.35834503884262 C -10.76183646094091 1.79892397447025 1.98380788290427 C -9.54270598533966 1.59049719865927 1.39828186060091 C -8.38325524859151 1.70139157654819 2.18273536261285 N -8.39729831102410 1.98267823107173 3.45925331234557 C -9.58505371732990 2.19554332619227 4.06010232038155 H -3.42734213127617 -1.43348430215156 4.67539674344021 H -4.62438607678957 -0.35183464062171 3.92151059807534 H -1.74837189974939 -0.79461091789591 2.95675848096194 H -3.22504424088977 -1.44372237730852 2.25512617864902 H -2.18894866447659 0.65818446637462 1.14026074270916 H -2.84626855315007 1.56497224471329 2.52468279939493 H -6.20099217836649 -0.07922143238570 -0.12004806179857 H -6.74878222392135 0.84513450124030 -2.36495132901366 H -3.73789336455254 4.08191040037759 -3.30826247041590 H -1.80684629230683 5.09749480190159 -2.07205801993840 H -1.27268375062818 4.22284918777985 0.20417025230745 H -3.54929072399240 5.38448025643651 4.09351882316421 H -4.78418170709721 5.66531347593859 5.33627493219024 H -5.85843892355470 5.45815291187418 3.24837958256207 H -6.27930385675757 4.01008182616225 4.16748135758067 H -4.92044194156130 2.61412288508725 2.82698260624791 H -3.94540192284732 3.96761710515697 2.19344948804424 H -4.15537854217197 5.85548366217796 1.30150644569016 H -4.09577232493474 7.39257806985604 -0.60460259537660 H -7.25633548623373 6.10391375516564 -3.59477450767697 H -8.96991169094704 4.26794912307602 -3.62734474885811 H -9.07607333057373 2.71532852824717 -1.69024332790071 H -6.52069238861073 0.84472745203655 8.66169745562113 H -6.85520135850142 0.91391090226676 6.91444044426385 H -6.37219233064483 3.49422296784587 7.20391818350750 H -6.83947093683208 3.19987784541581 8.90650418143565 H -8.82233370442792 3.86831319538683 7.66253624374422 H -8.97748687355484 2.12734717153124 8.03249521127571 H -10.97798033957207 2.97986860810472 7.06430935543829 H -12.98643664712809 2.79343266677181 5.65927341002429 H -11.68922462910106 1.73070226034336 1.43592935838092 H -9.45269922965688 1.34834298398215 0.35275531419045 H -7.40781072126421 1.56860715216161 1.73638699360704 N -5.74428095478338 1.76054374329004 4.82657839288041 H -6.65083781737764 1.67764926177040 4.36323703413129 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9124 N1-C8=1.4550 N1-C24=1.4574 Mo2-N1=1.9124 Mo2-N3=1.9106 Mo2-N6=2.2096 Mo2-N11=1.9365 Mo2-N99=1.7140 N3-Mo2=1.9106 N3-C4=1.4522 N3-C52=1.4530 C4-N3=1.4522 C4-C5=1.5243 C4-H20=1.0987 C4-H21=1.1013 C5-C4=1.5243 C5-N6=1.4700 C5-H22=1.0938 C5-H23=1.0969 N6-Mo2=2.2096 N6-C5=1.4700 N6-C7=1.4669 N6-C9=1.4653 C7-N6=1.4669 C7-C8=1.5240 C7-H14=1.0950 C7-H15=1.0976 C8-N1=1.4550 C8-C7=1.5240 C8-H12=1.0959 C8-H13=1.1021 C9-N6=1.4653 C9-C10=1.5232 C9-H18=1.0950 C9-H19=1.0980 C10-C9=1.5232 C10-N11=1.4616 C10-H16=1.0998 C10-H17=1.1025 N11-Mo2=1.9365 N11-C10=1.4616 N11-C38=1.4638 H12-C8=1.0959 H13-C8=1.1021 H14-C7=1.0950 H15-C7=1.0976 H16-C10=1.0998 H17-C10=1.1025 H18-C9=1.0950 H19-C9=1.0980 H20-C4=1.0987 H21-C4=1.1013 H22-C5=1.0938 H23-C5=1.0969 C24-N1=1.4574 C24-C25=1.5403 C24-H66=1.1009 C24-H67=1.0943 C25-C24=1.5403 C25-C26=1.5280 C25-H68=1.0890 C25-H69=1.0905 C26-C25=1.5280 C26-O27=1.4263 C26-H70=1.0934 C26-H71=1.0996 O27-C26=1.4263 O27-C28=1.3422 C28-O27=1.3422 C28-C29=1.3842 C28-C37=1.4269 C29-C28=1.3842 C29-C30=1.3950 C29-H72=1.0778 C30-C29=1.3950 C30-N31=1.3072 C30-H73=1.0820 N31-C30=1.3072 N31-C32=1.3454 C32-N31=1.3454 C32-C33=1.4124 C32-C37=1.4249 C33-C32=1.4124 C33-C34=1.3676 C33-H74=1.0790 C34-C33=1.3676 C34-C35=1.4039 C34-H75=1.0784 C35-C34=1.4039 C35-N36=1.3063 C35-H76=1.0826 N36-C35=1.3063 N36-C37=1.3496 C37-C28=1.4269 C37-C32=1.4249 C37-N36=1.3496 C38-N11=1.4638 C38-C39=1.5255 C38-H77=1.1025 C38-H78=1.1028 C39-C38=1.5255 C39-C40=1.5320 C39-H79=1.0928 C39-H80=1.0918 C40-C39=1.5320 C40-O41=1.4202 C40-H81=1.0941 C40-H82=1.0966 O41-C40=1.4202 O41-C42=1.3415 C42-O41=1.3415 C42-C43=1.3802 C42-C51=1.4311 C43-C42=1.3802 C43-C44=1.4011 C43-H83=1.0768 C44-C43=1.4011 C44-N45=1.3033 C44-H84=1.0826 N45-C44=1.3033 N45-C46=1.3494 C46-N45=1.3494 C46-C47=1.4107 C46-C51=1.4195 C47-C46=1.4107 C47-C48=1.3680 C47-H85=1.0793 C48-C47=1.3680 C48-C49=1.4043 C48-H86=1.0786 C49-C48=1.4043 C49-N50=1.3059 C49-H87=1.0821 N50-C49=1.3059 N50-C51=1.3452 C51-C42=1.4311 C51-C46=1.4195 C51-N50=1.3452 C52-N3=1.4530 C52-C53=1.5425 C52-H88=1.0967 C52-H89=1.0950 C53-C52=1.5425 C53-C54=1.5254 C53-H90=1.0996 C53-H91=1.0900 C54-C53=1.5254 C54-O55=1.4229 C54-H92=1.0967 C54-H93=1.0969 O55-C54=1.4229 O55-C56=1.3399 C56-O55=1.3399 C56-C57=1.3797 C56-C65=1.4308 C57-C56=1.3797 C57-C58=1.4028 C57-H94=1.0771 C58-C57=1.4028 C58-N59=1.3042 C58-H95=1.0825 N59-C58=1.3042 N59-C60=1.3491 C60-N59=1.3491 C60-C61=1.4122 C60-C65=1.4187 C61-C60=1.4122 C61-C62=1.3684 C61-H96=1.0793 C62-C61=1.3684 C62-C63=1.4043 C62-H97=1.0770 C63-C62=1.4043 C63-N64=1.3072 C63-H98=1.0809 N64-C63=1.3072 N64-C65=1.3480 C65-C56=1.4308 C65-C60=1.4187 C65-N64=1.3480 H66-C24=1.1009 H67-C24=1.0943 H68-C25=1.0890 H69-C25=1.0905 H70-C26=1.0934 H71-C26=1.0996 H72-C29=1.0778 H73-C30=1.0820 H74-C33=1.0790 H75-C34=1.0784 H76-C35=1.0826 H77-C38=1.1025 H78-C38=1.1028 H79-C39=1.0928 H80-C39=1.0918 H81-C40=1.0941 H82-C40=1.0966 H83-C43=1.0768 H84-C44=1.0826 H85-C47=1.0793 H86-C48=1.0786 H87-C49=1.0821 H88-C52=1.0967 H89-C52=1.0950 H90-C53=1.0996 H91-C53=1.0900 H92-C54=1.0967 H93-C54=1.0969 H94-C57=1.0771 H95-C58=1.0825 H96-C61=1.0793 H97-C62=1.0770 H98-C63=1.0809 N99-Mo2=1.7140 N99-H100=1.0215 H100-N99=1.0215 C H Rav=1.0910 sigma=0.0086 Rmin=1.0768 Rmax=1.1028 45 C C Rav=1.4404 sigma=0.0608 Rmin=1.3676 Rmax=1.5425 30 N H Rav=1.0215 sigma=0.0000 Rmin=1.0215 Rmax=1.0215 1 N C Rav=1.3841 sigma=0.0682 Rmin=1.3033 Rmax=1.4700 21 O C Rav=1.3822 sigma=0.0410 Rmin=1.3399 Rmax=1.4263 6 Mo N Rav=1.9366 sigma=0.1583 Rmin=1.7140 Rmax=2.2096 5 selected bond angles (degree) -------------------- C8-N1-Mo2=123.12 C24-N1-Mo2=125.37 C24-N1-C8=111.09 N3-Mo2-N1=110.15 N6-Mo2-N1= 77.14 N6-Mo2-N3= 76.33 N11-Mo2-N1=118.72 N11-Mo2-N3=116.92 N11-Mo2-N6= 78.23 N99-Mo2-N1=103.55 N99-Mo2-N3= 98.43 N99-Mo2-N6=174.54 N99-Mo2-N11=105.84 C4-N3-Mo2=124.88 C52-N3-Mo2=121.82 C52-N3-C4=112.05 C5-C4-N3=107.17 H20-C4-N3=110.79 H20-C4-C5=109.63 H21-C4-N3=110.55 H21-C4-C5=111.55 H21-C4-H20=107.19 N6-C5-C4=107.62 H22-C5-C4=108.67 H22-C5-N6=108.81 H23-C5-C4=111.80 H23-C5-N6=111.25 H23-C5-H22=108.62 C5-N6-Mo2=109.68 C7-N6-Mo2=107.42 C7-N6-C5=110.45 C9-N6-Mo2=108.20 C9-N6-C5=110.25 C9-N6-C7=110.78 C8-C7-N6=107.92 H14-C7-N6=108.72 H14-C7-C8=108.76 H15-C7-N6=111.36 H15-C7-C8=111.47 H15-C7-H14=108.54 C7-C8-N1=108.12 H12-C8-N1=111.49 H12-C8-C7=108.66 H13-C8-N1=109.83 H13-C8-C7=111.72 H13-C8-H12=107.05 C10-C9-N6=108.16 H18-C9-N6=108.59 H18-C9-C10=108.77 H19-C9-N6=111.44 H19-C9-C10=111.23 H19-C9-H18=108.58 N11-C10-C9=109.23 H16-C10-C9=108.72 H16-C10-N11=110.39 H17-C10-C9=111.56 H17-C10-N11=110.20 H17-C10-H16=106.71 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=280.97 N3-Mo2-N1-C24= 92.86 N6-Mo2-N1-C8=350.98 N6-Mo2-N1-C24=162.87 N11-Mo2-N1-C8= 59.65 N11-Mo2-N1-C24=231.54 N99-Mo2-N1-C8=176.55 N99-Mo2-N1-C24=348.43 C4-N3-Mo2-N1= 68.49 C4-N3-Mo2-N6=357.95 C4-N3-Mo2-N11=288.98 C4-N3-Mo2-N99=176.35 C52-N3-Mo2-N1=234.73 C52-N3-Mo2-N6=164.19 C52-N3-Mo2-N11= 95.22 C52-N3-Mo2-N99=342.59 C5-C4-N3-Mo2=340.94 C5-C4-N3-C52=173.54 H20-C4-N3-Mo2=221.37 H20-C4-N3-C52= 53.97 H21-C4-N3-Mo2=102.70 H21-C4-N3-C52=295.30 N6-C5-C4-N3= 37.11 N6-C5-C4-H20=157.42 N6-C5-C4-H21=275.99 H22-C5-C4-N3=279.44 H22-C5-C4-H20= 39.75 H22-C5-C4-H21=158.31 H23-C5-C4-N3=159.56 H23-C5-C4-H20=279.87 H23-C5-C4-H21= 38.44 C5-N6-Mo2-N1=269.05 C5-N6-Mo2-N3= 23.83 C5-N6-Mo2-N11=145.61 C5-N6-Mo2-N99= 7.01 C7-N6-Mo2-N1= 29.12 C7-N6-Mo2-N3=143.90 C7-N6-Mo2-N11=265.68 C7-N6-Mo2-N99=127.08 C9-N6-Mo2-N1=148.76 C9-N6-Mo2-N3=263.54 C9-N6-Mo2-N11= 25.31 C9-N6-Mo2-N99=246.71 Mo2-N6-C5-C4=320.52 Mo2-N6-C5-H22= 78.10 Mo2-N6-C5-H23=197.73 C7-N6-C5-C4=202.32 C7-N6-C5-H22=319.90 C7-N6-C5-H23= 79.53 C9-N6-C5-C4= 79.56 C9-N6-C5-H22=197.14 C9-N6-C5-H23=316.77 C8-C7-N6-Mo2=317.08 C8-C7-N6-C5= 76.67 C8-C7-N6-C9=199.11 H14-C7-N6-Mo2= 74.89 H14-C7-N6-C5=194.48 H14-C7-N6-C9=316.92 H15-C7-N6-Mo2=194.43 H15-C7-N6-C5=314.02 H15-C7-N6-C9= 76.46 C7-C8-N1-Mo2=347.62 C7-C8-N1-C24=174.71 H12-C8-N1-Mo2=228.24 H12-C8-N1-C24= 55.32 H13-C8-N1-Mo2=109.75 H13-C8-N1-C24=296.84 N1-C8-C7-N6= 36.71 N1-C8-C7-H14=278.93 N1-C8-C7-H15=159.29 H12-C8-C7-N6=157.86 H12-C8-C7-H14= 40.08 H12-C8-C7-H15=280.44 H13-C8-C7-N6=275.74 H13-C8-C7-H14=157.96 H13-C8-C7-H15= 38.32 C10-C9-N6-Mo2=319.37 C10-C9-N6-C5=199.43 C10-C9-N6-C7= 76.86 H18-C9-N6-Mo2= 77.25 H18-C9-N6-C5=317.30 H18-C9-N6-C7=194.74 H19-C9-N6-Mo2=196.80 H19-C9-N6-C5= 76.86 H19-C9-N6-C7=314.30 N11-C10-C9-N6= 38.33 N11-C10-C9-H18=280.56 N11-C10-C9-H19=161.02 H16-C10-C9-N6=158.85 H16-C10-C9-H18= 41.08 H16-C10-C9-H19=281.54 H17-C10-C9-N6=276.25 H17-C10-C9-H18=158.49 H17-C10-C9-H19= 38.94 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 268 : : # atomic orbitals 267 : : # shells 155 : : # electrons 280 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -155.4004621 -0.155400E+03 0.749E-05 1.96 0.0 T 2 -155.4004621 0.433715E-10 0.102E-04 1.96 97.7 T 3 -155.4004621 -0.776765E-10 0.289E-05 1.96 345.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7526694 -20.4812 ... ... ... ... 134 2.0000 -0.4142599 -11.2726 135 2.0000 -0.4119231 -11.2090 136 2.0000 -0.4071409 -11.0789 137 2.0000 -0.3871306 -10.5344 138 2.0000 -0.3844980 -10.4627 139 2.0000 -0.3804709 -10.3531 140 2.0000 -0.3792281 -10.3193 (HOMO) 141 -0.3071588 -8.3582 (LUMO) 142 -0.3021621 -8.2222 143 -0.3015389 -8.2053 144 -0.2887514 -7.8573 145 -0.2851300 -7.7588 ... ... ... 267 1.7917007 48.7547 ------------------------------------------------------------- HL-Gap 0.0720693 Eh 1.9611 eV Fermi-level -0.3431934 Eh -9.3388 eV SCC (total) 0 d, 0 h, 0 min, 0.128 sec SCC setup ... 0 min, 0.003 sec ( 2.192%) Dispersion ... 0 min, 0.003 sec ( 2.321%) classical contributions ... 0 min, 0.000 sec ( 0.239%) integral evaluation ... 0 min, 0.014 sec ( 10.774%) iterations ... 0 min, 0.041 sec ( 31.780%) molecular gradient ... 0 min, 0.066 sec ( 51.522%) printout ... 0 min, 0.001 sec ( 1.143%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -153.292244206212 Eh :: :: total w/o Gsasa/hb -153.249526137413 Eh :: :: gradient norm 0.000302829511 Eh/a0 :: :: HOMO-LUMO gap 1.961106130083 eV :: ::.................................................:: :: SCC energy -155.400462121580 Eh :: :: -> isotropic ES 0.215598138454 Eh :: :: -> anisotropic ES 0.003012828828 Eh :: :: -> anisotropic XC 0.103701561441 Eh :: :: -> dispersion -0.150263511616 Eh :: :: -> Gsolv -0.100247312914 Eh :: :: -> Gelec -0.057529244114 Eh :: :: -> Gsasa -0.047241948671 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.100856040525 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00030 estimated CPU time 40.34 min estimated wall time 5.04 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -2.68 14.87 17.62 23.94 26.52 31.66 eigval : 31.94 37.62 42.54 48.83 58.47 59.42 eigval : 65.23 68.13 76.52 81.83 87.02 96.58 eigval : 107.39 118.12 122.83 139.60 146.58 151.92 eigval : 152.89 165.02 170.08 171.95 174.81 182.27 eigval : 196.08 201.27 215.78 222.30 229.03 235.79 eigval : 238.20 241.85 243.41 254.15 260.88 271.81 eigval : 281.49 286.70 296.27 304.95 312.48 317.10 eigval : 324.06 327.64 363.18 370.67 373.05 376.98 eigval : 387.39 393.82 395.67 400.52 417.03 420.96 eigval : 432.58 433.40 435.01 436.19 456.03 459.77 eigval : 461.84 469.60 484.29 495.35 505.90 515.24 eigval : 516.95 528.65 549.78 550.20 555.19 567.55 eigval : 571.20 572.52 576.14 586.14 598.37 602.74 eigval : 610.73 621.96 623.08 624.02 636.22 716.56 eigval : 734.96 749.60 750.95 751.91 763.11 787.56 eigval : 791.04 791.77 795.86 798.07 799.56 807.66 eigval : 809.17 810.34 812.59 814.50 821.60 822.55 eigval : 837.89 846.35 864.98 866.59 878.48 882.37 eigval : 884.66 901.46 904.63 905.21 906.35 910.55 eigval : 912.10 914.54 918.18 919.09 927.17 930.28 eigval : 930.88 937.16 949.61 957.21 967.15 988.75 eigval : 991.69 994.84 1006.18 1031.78 1037.14 1041.27 eigval : 1047.18 1057.88 1067.04 1071.10 1073.33 1074.10 eigval : 1078.40 1080.58 1081.67 1084.39 1087.11 1092.09 eigval : 1100.40 1100.61 1105.74 1110.38 1114.08 1115.42 eigval : 1118.16 1119.89 1121.62 1125.90 1128.34 1132.46 eigval : 1138.89 1141.38 1144.13 1145.54 1152.38 1178.19 eigval : 1181.69 1184.74 1188.45 1202.77 1210.40 1211.43 eigval : 1218.13 1218.47 1219.07 1221.63 1224.33 1225.28 eigval : 1230.22 1233.94 1235.98 1242.25 1248.36 1253.51 eigval : 1255.87 1259.80 1262.53 1263.42 1265.78 1291.78 eigval : 1292.12 1300.94 1308.42 1309.88 1313.05 1314.61 eigval : 1318.86 1321.52 1322.79 1324.19 1336.11 1336.83 eigval : 1337.80 1338.18 1338.99 1339.35 1343.62 1346.91 eigval : 1347.85 1355.57 1357.97 1360.38 1380.61 1382.18 eigval : 1385.90 1387.94 1428.85 1439.29 1444.43 1445.07 eigval : 1447.13 1448.05 1449.17 1451.16 1457.82 1459.02 eigval : 1460.28 1461.08 1463.82 1464.88 1470.62 1482.52 eigval : 1484.67 1484.88 1488.56 1489.32 1492.24 1538.76 eigval : 1540.86 1541.09 1555.42 1569.29 1570.64 1589.14 eigval : 1590.73 1593.54 2828.09 2836.84 2846.59 2850.56 eigval : 2855.56 2863.04 2868.55 2885.82 2890.89 2898.80 eigval : 2905.44 2911.32 2913.82 2915.95 2917.15 2920.34 eigval : 2923.85 2929.59 2936.51 2946.68 2950.70 2951.79 eigval : 2953.43 2955.54 2967.35 2976.23 2988.49 2997.91 eigval : 3002.81 3013.90 3054.29 3054.81 3055.87 3056.32 eigval : 3061.34 3079.96 3091.53 3094.06 3094.79 3103.02 eigval : 3105.82 3111.37 3115.67 3116.36 3118.35 3270.85 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7526693 -20.4812 ... ... ... ... 128 2.0000 -0.4235085 -11.5243 129 2.0000 -0.4221286 -11.4867 130 2.0000 -0.4171290 -11.3507 131 2.0000 -0.4166353 -11.3372 132 2.0000 -0.4160324 -11.3208 133 2.0000 -0.4156240 -11.3097 134 2.0000 -0.4142599 -11.2726 135 2.0000 -0.4119231 -11.2090 136 2.0000 -0.4071409 -11.0789 137 2.0000 -0.3871305 -10.5344 138 2.0000 -0.3844979 -10.4627 139 2.0000 -0.3804708 -10.3531 140 2.0000 -0.3792280 -10.3193 (HOMO) 141 -0.3071587 -8.3582 (LUMO) 142 -0.3021620 -8.2222 143 -0.3015388 -8.2053 144 -0.2887514 -7.8573 145 -0.2851300 -7.7588 146 -0.2685906 -7.3087 147 -0.2649817 -7.2105 148 -0.2648015 -7.2056 149 -0.2400289 -6.5315 150 -0.2353714 -6.4048 151 -0.2339701 -6.3666 ... ... ... 267 1.7917008 48.7547 ------------------------------------------------------------- HL-Gap 0.0720693 Eh 1.9611 eV Fermi-level -0.3431934 Eh -9.3388 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.232 26.075 7.584 2 42 Mo 4.931 0.605 357.495 38.888 3 7 N 2.678 -0.225 25.926 7.562 4 6 C 3.831 0.000 20.556 6.451 5 6 C 3.822 -0.017 20.855 6.499 6 7 N 3.543 -0.137 23.953 7.269 7 6 C 3.841 -0.015 20.822 6.491 8 6 C 3.846 -0.004 20.616 6.459 9 6 C 3.834 -0.016 20.830 6.493 10 6 C 3.861 0.003 20.490 6.437 11 7 N 2.672 -0.247 26.424 7.635 12 1 H 0.924 0.075 2.031 2.229 13 1 H 0.923 0.067 2.122 2.278 14 1 H 0.924 0.085 1.929 2.172 15 1 H 0.924 0.080 1.974 2.197 16 1 H 0.923 0.068 2.102 2.268 17 1 H 0.923 0.059 2.211 2.325 18 1 H 0.924 0.090 1.879 2.144 19 1 H 0.923 0.080 1.982 2.202 20 1 H 0.923 0.073 2.049 2.238 21 1 H 0.923 0.067 2.119 2.276 22 1 H 0.924 0.089 1.892 2.151 23 1 H 0.924 0.080 1.976 2.198 24 6 C 3.821 -0.001 20.576 6.455 25 6 C 3.799 -0.081 22.051 6.686 26 6 C 3.685 0.067 19.647 6.346 27 8 O 1.706 -0.251 18.153 5.753 28 6 C 2.857 0.151 24.718 8.149 29 6 C 2.913 -0.075 29.883 8.964 30 6 C 2.907 0.071 26.417 8.428 31 7 N 1.840 -0.276 28.020 7.845 32 6 C 2.977 0.082 26.161 8.390 33 6 C 2.928 -0.024 28.592 8.769 34 6 C 2.910 -0.042 29.051 8.838 35 6 C 2.900 0.057 26.717 8.475 36 7 N 1.836 -0.255 27.474 7.768 37 6 C 2.964 0.052 26.833 8.497 38 6 C 3.791 0.009 20.436 6.438 39 6 C 3.799 -0.084 22.113 6.695 40 6 C 3.692 0.063 19.697 6.351 41 8 O 1.705 -0.253 18.184 5.757 42 6 C 2.865 0.148 24.780 8.160 43 6 C 2.909 -0.098 30.465 9.051 44 6 C 2.908 0.060 26.657 8.466 45 7 N 1.838 -0.267 27.786 7.812 46 6 C 2.977 0.080 26.210 8.398 47 6 C 2.927 -0.022 28.553 8.763 48 6 C 2.911 -0.038 28.943 8.822 49 6 C 2.908 0.065 26.538 8.447 50 7 N 1.837 -0.248 27.323 7.746 51 6 C 2.975 0.066 26.511 8.446 52 6 C 3.856 -0.005 20.623 6.459 53 6 C 3.799 -0.078 21.987 6.676 54 6 C 3.692 0.065 19.657 6.344 55 8 O 1.705 -0.241 17.991 5.727 56 6 C 2.865 0.146 24.831 8.168 57 6 C 2.909 -0.092 30.301 9.026 58 6 C 2.907 0.063 26.578 8.453 59 7 N 1.837 -0.263 27.689 7.798 60 6 C 2.975 0.079 26.240 8.402 61 6 C 2.925 -0.022 28.565 8.765 62 6 C 2.911 -0.037 28.922 8.819 63 6 C 2.900 0.064 26.555 8.449 64 7 N 1.838 -0.244 27.219 7.732 65 6 C 2.969 0.059 26.676 8.472 66 1 H 0.923 0.067 2.120 2.277 67 1 H 0.924 0.084 1.940 2.178 68 1 H 0.925 0.074 2.041 2.234 69 1 H 0.924 0.078 1.998 2.211 70 1 H 0.924 0.061 2.189 2.314 71 1 H 0.923 0.069 2.093 2.263 72 1 H 0.926 0.064 2.147 2.292 73 1 H 0.925 0.047 2.354 2.399 74 1 H 0.926 0.056 2.246 2.343 75 1 H 0.926 0.057 2.234 2.337 76 1 H 0.925 0.053 2.282 2.362 77 1 H 0.923 0.052 2.290 2.367 78 1 H 0.923 0.061 2.185 2.312 79 1 H 0.924 0.067 2.120 2.277 80 1 H 0.924 0.087 1.913 2.163 81 1 H 0.924 0.095 1.828 2.114 82 1 H 0.924 0.054 2.268 2.355 83 1 H 0.926 0.056 2.244 2.343 84 1 H 0.925 0.051 2.305 2.374 85 1 H 0.926 0.065 2.139 2.287 86 1 H 0.926 0.060 2.200 2.319 87 1 H 0.925 0.047 2.361 2.403 88 1 H 0.924 0.067 2.118 2.276 89 1 H 0.924 0.085 1.925 2.170 90 1 H 0.923 0.091 1.870 2.139 91 1 H 0.925 0.080 1.976 2.198 92 1 H 0.924 0.062 2.182 2.310 93 1 H 0.924 0.060 2.197 2.318 94 1 H 0.926 0.059 2.216 2.328 95 1 H 0.925 0.050 2.321 2.382 96 1 H 0.926 0.064 2.156 2.296 97 1 H 0.926 0.057 2.231 2.335 98 1 H 0.926 0.058 2.220 2.330 99 7 N 1.716 -0.436 32.292 8.405 100 1 H 0.860 0.215 1.033 1.592 Mol. C6AA /au·bohr⁶ : 121301.499988 Mol. C8AA /au·bohr⁸ : 3226479.703830 Mol. α(0) /au : 548.051561 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 3.415 -- 2 Mo 1.173 8 C 0.996 24 C 0.994 2 42 Mo 7.247 -- 99 N 2.264 3 N 1.175 1 N 1.173 11 N 1.142 6 N 0.370 3 7 N 3.414 -- 2 Mo 1.175 52 C 0.995 4 C 0.994 4 6 C 3.980 -- 3 N 0.994 5 C 0.991 20 H 0.954 21 H 0.945 5 6 C 3.965 -- 4 C 0.991 6 N 0.967 23 H 0.963 22 H 0.947 6 7 N 3.438 -- 9 C 0.970 7 C 0.969 5 C 0.967 2 Mo 0.370 7 6 C 3.967 -- 8 C 0.992 6 N 0.969 15 H 0.962 14 H 0.945 8 6 C 3.980 -- 1 N 0.996 7 C 0.992 12 H 0.949 13 H 0.944 9 6 C 3.966 -- 10 C 0.990 6 N 0.970 19 H 0.962 18 H 0.945 10 6 C 3.982 -- 11 N 0.991 9 C 0.990 16 H 0.955 17 H 0.946 11 7 N 3.380 -- 2 Mo 1.142 10 C 0.991 38 C 0.986 12 1 H 0.994 -- 8 C 0.949 13 1 H 0.995 -- 8 C 0.944 14 1 H 0.992 -- 7 C 0.945 15 1 H 0.992 -- 7 C 0.962 16 1 H 0.995 -- 10 C 0.955 17 1 H 0.996 -- 10 C 0.946 18 1 H 0.991 -- 9 C 0.945 19 1 H 0.992 -- 9 C 0.962 20 1 H 0.994 -- 4 C 0.954 21 1 H 0.995 -- 4 C 0.945 22 1 H 0.991 -- 5 C 0.947 23 1 H 0.992 -- 5 C 0.963 24 6 C 3.978 -- 1 N 0.994 25 C 0.989 66 H 0.951 67 H 0.929 25 6 C 3.986 -- 26 C 1.002 24 C 0.989 69 H 0.968 68 H 0.964 26 6 C 3.926 -- 25 C 1.002 70 H 0.967 27 O 0.941 71 H 0.939 27 8 O 2.285 -- 28 C 1.119 26 C 0.941 28 6 C 3.944 -- 29 C 1.427 37 C 1.202 27 O 1.119 29 6 C 3.984 -- 28 C 1.427 30 C 1.354 72 H 0.965 30 6 C 3.978 -- 31 N 1.511 29 C 1.354 73 H 0.962 31 7 N 3.046 -- 30 C 1.511 32 C 1.285 32 6 C 3.981 -- 31 N 1.285 33 C 1.270 37 C 1.231 33 6 C 3.987 -- 34 C 1.554 32 C 1.270 74 H 0.966 36 N 0.106 34 6 C 3.989 -- 33 C 1.554 35 C 1.313 75 H 0.968 35 6 C 3.979 -- 36 N 1.533 34 C 1.313 76 H 0.961 36 7 N 3.056 -- 35 C 1.533 37 C 1.293 33 C 0.106 37 6 C 3.983 -- 36 N 1.293 32 C 1.231 28 C 1.202 38 6 C 3.982 -- 39 C 0.997 11 N 0.986 77 H 0.955 78 H 0.951 39 6 C 3.987 -- 38 C 0.997 40 C 0.990 79 H 0.969 80 H 0.945 40 6 C 3.925 -- 39 C 0.990 82 H 0.956 41 O 0.952 81 H 0.924 41 8 O 2.295 -- 42 C 1.118 40 C 0.952 42 6 C 3.938 -- 43 C 1.442 51 C 1.183 41 O 1.118 43 6 C 3.981 -- 42 C 1.442 44 C 1.331 83 H 0.961 44 6 C 3.979 -- 45 N 1.534 43 C 1.331 84 H 0.962 45 7 N 3.047 -- 44 C 1.534 46 C 1.270 46 6 C 3.982 -- 47 C 1.274 45 N 1.270 51 C 1.246 47 6 C 3.985 -- 48 C 1.553 46 C 1.274 85 H 0.965 50 N 0.107 48 6 C 3.989 -- 47 C 1.553 49 C 1.315 86 H 0.968 49 6 C 3.978 -- 50 N 1.535 48 C 1.315 87 H 0.961 50 7 N 3.059 -- 49 C 1.535 51 C 1.302 47 C 0.107 51 6 C 3.981 -- 50 N 1.302 46 C 1.246 42 C 1.183 52 6 C 3.978 -- 3 N 0.995 53 C 0.980 88 H 0.963 89 H 0.930 53 6 C 3.989 -- 54 C 1.006 52 C 0.980 91 H 0.971 90 H 0.925 54 6 C 3.929 -- 53 C 1.006 92 H 0.964 93 H 0.964 55 O 0.947 55 8 O 2.305 -- 56 C 1.121 54 C 0.947 56 6 C 3.943 -- 57 C 1.445 65 C 1.185 55 O 1.121 57 6 C 3.983 -- 56 C 1.445 58 C 1.330 94 H 0.964 58 6 C 3.978 -- 59 N 1.536 57 C 1.330 95 H 0.962 59 7 N 3.052 -- 58 C 1.536 60 C 1.272 60 6 C 3.982 -- 59 N 1.272 61 C 1.270 65 C 1.248 61 6 C 3.986 -- 62 C 1.557 60 C 1.270 96 H 0.965 64 N 0.106 62 6 C 3.989 -- 61 C 1.557 63 C 1.313 97 H 0.966 63 6 C 3.975 -- 64 N 1.534 62 C 1.313 98 H 0.959 64 7 N 3.089 -- 63 C 1.534 65 C 1.293 61 C 0.106 65 6 C 3.982 -- 64 N 1.293 60 C 1.248 56 C 1.185 66 1 H 0.994 -- 24 C 0.951 67 1 H 0.992 -- 24 C 0.929 68 1 H 0.993 -- 25 C 0.964 69 1 H 0.993 -- 25 C 0.968 70 1 H 0.996 -- 26 C 0.967 71 1 H 0.992 -- 26 C 0.939 72 1 H 0.995 -- 29 C 0.965 73 1 H 0.997 -- 30 C 0.962 74 1 H 0.996 -- 33 C 0.966 75 1 H 0.996 -- 34 C 0.968 76 1 H 0.997 -- 35 C 0.961 77 1 H 0.996 -- 38 C 0.955 78 1 H 0.994 -- 38 C 0.951 79 1 H 0.995 -- 39 C 0.969 80 1 H 0.992 -- 39 C 0.945 81 1 H 0.989 -- 40 C 0.924 82 1 H 0.996 -- 40 C 0.956 83 1 H 0.996 -- 43 C 0.961 84 1 H 0.997 -- 44 C 0.962 85 1 H 0.995 -- 47 C 0.965 86 1 H 0.996 -- 48 C 0.968 87 1 H 0.997 -- 49 C 0.961 88 1 H 0.995 -- 52 C 0.963 89 1 H 0.991 -- 52 C 0.930 90 1 H 0.991 -- 53 C 0.925 91 1 H 0.993 -- 53 C 0.971 92 1 H 0.995 -- 54 C 0.964 93 1 H 0.995 -- 54 C 0.964 94 1 H 0.996 -- 57 C 0.964 95 1 H 0.997 -- 58 C 0.962 96 1 H 0.995 -- 61 C 0.965 97 1 H 0.996 -- 62 C 0.966 98 1 H 0.996 -- 63 C 0.959 99 7 N 3.427 -- 2 Mo 2.264 100 H 0.879 100 1 H 0.952 -- 99 N 0.879 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -5.418 3.800 13.927 full: -5.113 4.080 13.934 39.126 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -70.733 -30.826 -89.522 -137.142 91.150 160.256 q+dip: -76.263 -28.217 -89.099 -134.968 95.264 165.362 full: -77.020 -32.798 -85.474 -137.110 97.650 162.494 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 812.8157132 center of mass at/Å : -5.5657123 2.6413517 3.0543350 moments of inertia/u·Å² : 0.7448337E+04 0.1139342E+05 0.1545025E+05 rotational constants/cm⁻¹ : 0.2263275E-02 0.1479594E-02 0.1091091E-02 * 106 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9123587 2 42 Mo 3 7 N 1.9106010 3 7 N 4 6 C 1.4521568 4 6 C 5 6 C 1.5243221 5 6 C 6 7 N 1.4699619 6 7 N 7 6 C 1.4668759 1 7 N 8 6 C 1.4550080 7 6 C 8 6 C 1.5239559 6 7 N 9 6 C 1.4652789 9 6 C 10 6 C 1.5231919 2 42 Mo 11 7 N 1.9365365 (max) 10 6 C 11 7 N 1.4615628 8 6 C 12 1 H 1.0958588 8 6 C 13 1 H 1.1020902 7 6 C 14 1 H 1.0950483 7 6 C 15 1 H 1.0976390 10 6 C 16 1 H 1.0997847 10 6 C 17 1 H 1.1025373 9 6 C 18 1 H 1.0950169 9 6 C 19 1 H 1.0979556 4 6 C 20 1 H 1.0987409 4 6 C 21 1 H 1.1013449 5 6 C 22 1 H 1.0938229 5 6 C 23 1 H 1.0969460 1 7 N 24 6 C 1.4574266 24 6 C 25 6 C 1.5402588 25 6 C 26 6 C 1.5280230 26 6 C 27 8 O 1.4262574 27 8 O 28 6 C 1.3421661 28 6 C 29 6 C 1.3841945 29 6 C 30 6 C 1.3949868 30 6 C 31 7 N 1.3071794 31 7 N 32 6 C 1.3454010 32 6 C 33 6 C 1.4124382 33 6 C 34 6 C 1.3675818 34 6 C 35 6 C 1.4038800 35 6 C 36 7 N 1.3063247 28 6 C 37 6 C 1.4269044 32 6 C 37 6 C 1.4249022 36 7 N 37 6 C 1.3495815 11 7 N 38 6 C 1.4638031 38 6 C 39 6 C 1.5254838 39 6 C 40 6 C 1.5319515 40 6 C 41 8 O 1.4201715 41 8 O 42 6 C 1.3415373 42 6 C 43 6 C 1.3801689 43 6 C 44 6 C 1.4010922 44 6 C 45 7 N 1.3033213 45 7 N 46 6 C 1.3494162 46 6 C 47 6 C 1.4107295 47 6 C 48 6 C 1.3679657 48 6 C 49 6 C 1.4043046 49 6 C 50 7 N 1.3058740 42 6 C 51 6 C 1.4311391 46 6 C 51 6 C 1.4195121 50 7 N 51 6 C 1.3451694 3 7 N 52 6 C 1.4529584 52 6 C 53 6 C 1.5425207 53 6 C 54 6 C 1.5253805 54 6 C 55 8 O 1.4229486 55 8 O 56 6 C 1.3399431 56 6 C 57 6 C 1.3797186 57 6 C 58 6 C 1.4027675 58 6 C 59 7 N 1.3042002 59 7 N 60 6 C 1.3491150 60 6 C 61 6 C 1.4121867 61 6 C 62 6 C 1.3684158 62 6 C 63 6 C 1.4042761 63 6 C 64 7 N 1.3072176 56 6 C 65 6 C 1.4307811 60 6 C 65 6 C 1.4187188 64 7 N 65 6 C 1.3479964 24 6 C 66 1 H 1.1008906 24 6 C 67 1 H 1.0942770 25 6 C 68 1 H 1.0890328 25 6 C 69 1 H 1.0905076 26 6 C 70 1 H 1.0934461 26 6 C 71 1 H 1.0996109 29 6 C 72 1 H 1.0778126 30 6 C 73 1 H 1.0819735 33 6 C 74 1 H 1.0790250 34 6 C 75 1 H 1.0783555 35 6 C 76 1 H 1.0825888 38 6 C 77 1 H 1.1024585 38 6 C 78 1 H 1.1028362 39 6 C 79 1 H 1.0928276 39 6 C 80 1 H 1.0918180 40 6 C 81 1 H 1.0941361 40 6 C 82 1 H 1.0966236 43 6 C 83 1 H 1.0768276 (min) 44 6 C 84 1 H 1.0826241 47 6 C 85 1 H 1.0792571 48 6 C 86 1 H 1.0785887 49 6 C 87 1 H 1.0821185 52 6 C 88 1 H 1.0967194 52 6 C 89 1 H 1.0950483 53 6 C 90 1 H 1.0995707 53 6 C 91 1 H 1.0900260 54 6 C 92 1 H 1.0967147 54 6 C 93 1 H 1.0968581 57 6 C 94 1 H 1.0771363 58 6 C 95 1 H 1.0824597 61 6 C 96 1 H 1.0792933 62 6 C 97 1 H 1.0769707 63 6 C 98 1 H 1.0809028 2 42 Mo 99 7 N 1.7140283 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0910249 1.1028362 1.0768276 6 C 6 C 30 1.4403918 1.5425207 1.3675818 6 C 7 N 21 1.3840871 1.4699619 1.3033213 6 C 8 O 6 1.3821707 1.4262574 1.3399431 7 N 42 Mo 4 1.8683811 1.9365365 1.7140283 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -2.68 14.87 17.62 23.94 26.52 31.66 eigval : 31.94 37.62 42.54 48.83 58.47 59.42 eigval : 65.23 68.13 76.52 81.83 87.02 96.58 eigval : 107.39 118.12 122.83 139.60 146.58 151.92 eigval : 152.89 165.02 170.08 171.95 174.81 182.27 eigval : 196.08 201.27 215.78 222.30 229.03 235.79 eigval : 238.20 241.85 243.41 254.15 260.88 271.81 eigval : 281.49 286.70 296.27 304.95 312.48 317.10 eigval : 324.06 327.64 363.18 370.67 373.05 376.98 eigval : 387.39 393.82 395.67 400.52 417.03 420.96 eigval : 432.58 433.40 435.01 436.19 456.03 459.77 eigval : 461.84 469.60 484.29 495.35 505.90 515.24 eigval : 516.95 528.65 549.78 550.20 555.19 567.55 eigval : 571.20 572.52 576.14 586.14 598.37 602.74 eigval : 610.73 621.96 623.08 624.02 636.22 716.56 eigval : 734.96 749.60 750.95 751.91 763.11 787.56 eigval : 791.04 791.77 795.86 798.07 799.56 807.66 eigval : 809.17 810.34 812.59 814.50 821.60 822.55 eigval : 837.89 846.35 864.98 866.59 878.48 882.37 eigval : 884.66 901.46 904.63 905.21 906.35 910.55 eigval : 912.10 914.54 918.18 919.09 927.17 930.28 eigval : 930.88 937.16 949.61 957.21 967.15 988.75 eigval : 991.69 994.84 1006.18 1031.78 1037.14 1041.27 eigval : 1047.18 1057.88 1067.04 1071.10 1073.33 1074.10 eigval : 1078.40 1080.58 1081.67 1084.39 1087.11 1092.09 eigval : 1100.40 1100.61 1105.74 1110.38 1114.08 1115.42 eigval : 1118.16 1119.89 1121.62 1125.90 1128.34 1132.46 eigval : 1138.89 1141.38 1144.13 1145.54 1152.38 1178.19 eigval : 1181.69 1184.74 1188.45 1202.77 1210.40 1211.43 eigval : 1218.13 1218.47 1219.07 1221.63 1224.33 1225.28 eigval : 1230.22 1233.94 1235.98 1242.25 1248.36 1253.51 eigval : 1255.87 1259.80 1262.53 1263.42 1265.78 1291.78 eigval : 1292.12 1300.94 1308.42 1309.88 1313.05 1314.61 eigval : 1318.86 1321.52 1322.79 1324.19 1336.11 1336.83 eigval : 1337.80 1338.18 1338.99 1339.35 1343.62 1346.91 eigval : 1347.85 1355.57 1357.97 1360.38 1380.61 1382.18 eigval : 1385.90 1387.94 1428.85 1439.29 1444.43 1445.07 eigval : 1447.13 1448.05 1449.17 1451.16 1457.82 1459.02 eigval : 1460.28 1461.08 1463.82 1464.88 1470.62 1482.52 eigval : 1484.67 1484.88 1488.56 1489.32 1492.24 1538.76 eigval : 1540.86 1541.09 1555.42 1569.29 1570.64 1589.14 eigval : 1590.73 1593.54 2828.09 2836.84 2846.59 2850.56 eigval : 2855.56 2863.04 2868.55 2885.82 2890.89 2898.80 eigval : 2905.44 2911.32 2913.82 2915.95 2917.15 2920.34 eigval : 2923.85 2929.59 2936.51 2946.68 2950.70 2951.79 eigval : 2953.43 2955.54 2967.35 2976.23 2988.49 2997.91 eigval : 3002.81 3013.90 3054.29 3054.81 3055.87 3056.32 eigval : 3061.34 3079.96 3091.53 3094.06 3094.79 3103.02 eigval : 3105.82 3111.37 3115.67 3116.36 3118.35 3270.85 reduced masses (amu) 1: 13.96 2: 24.32 3: 14.00 4: 25.97 5: 13.20 6: 20.62 7: 14.23 8: 14.28 9: 12.05 10: 11.75 11: 11.86 12: 14.80 13: 12.88 14: 12.63 15: 15.35 16: 15.44 17: 12.34 18: 12.09 19: 13.46 20: 11.94 21: 16.79 22: 16.22 23: 16.29 24: 15.77 25: 16.97 26: 12.71 27: 12.09 28: 14.04 29: 15.47 30: 11.70 31: 12.95 32: 10.16 33: 11.08 34: 10.83 35: 12.61 36: 10.45 37: 20.49 38: 11.76 39: 18.96 40: 13.17 41: 10.77 42: 12.18 43: 16.77 44: 21.63 45: 13.81 46: 16.79 47: 14.53 48: 15.33 49: 16.64 50: 15.60 51: 12.29 52: 11.50 53: 10.79 54: 11.39 55: 11.51 56: 21.59 57: 13.14 58: 11.11 59: 11.71 60: 12.63 61: 11.00 62: 10.53 63: 10.52 64: 11.03 65: 13.32 66: 11.01 67: 9.64 68: 9.45 69: 9.92 70: 16.30 71: 13.34 72: 11.15 73: 12.73 74: 12.38 75: 11.84 76: 11.80 77: 13.19 78: 11.52 79: 11.96 80: 11.98 81: 11.91 82: 11.46 83: 11.92 84: 13.27 85: 11.21 86: 11.38 87: 11.37 88: 10.54 89: 11.60 90: 11.08 91: 9.75 92: 10.76 93: 10.83 94: 10.85 95: 10.10 96: 11.34 97: 10.97 98: 12.05 99: 12.08 100: 11.98 101: 9.96 102: 4.38 103: 4.24 104: 4.60 105: 5.08 106: 4.05 107: 5.82 108: 7.78 109: 8.78 110: 11.06 111: 8.03 112: 8.59 113: 3.54 114: 3.57 115: 3.98 116: 3.46 117: 5.34 118: 5.10 119: 11.74 120: 11.88 121: 11.81 122: 6.35 123: 8.60 124: 4.11 125: 4.14 126: 3.92 127: 5.95 128: 5.16 129: 4.18 130: 4.07 131: 3.58 132: 3.52 133: 3.53 134: 8.80 135: 8.88 136: 8.32 137: 8.89 138: 8.71 139: 8.64 140: 8.35 141: 10.62 142: 9.36 143: 13.97 144: 16.52 145: 8.06 146: 8.26 147: 7.94 148: 8.23 149: 8.17 150: 8.56 151: 8.09 152: 8.15 153: 7.39 154: 8.14 155: 8.47 156: 7.51 157: 8.95 158: 9.09 159: 10.18 160: 8.71 161: 8.57 162: 8.70 163: 5.55 164: 8.87 165: 9.34 166: 6.00 167: 7.87 168: 8.73 169: 3.33 170: 7.12 171: 6.73 172: 4.89 173: 4.58 174: 3.59 175: 4.05 176: 3.74 177: 3.95 178: 4.05 179: 5.05 180: 3.69 181: 4.89 182: 4.62 183: 5.68 184: 5.15 185: 6.32 186: 6.73 187: 8.01 188: 5.51 189: 5.26 190: 3.13 191: 4.27 192: 3.54 193: 7.65 194: 3.38 195: 5.36 196: 6.87 197: 4.32 198: 6.42 199: 6.79 200: 3.11 201: 10.54 202: 10.17 203: 3.97 204: 4.11 205: 3.86 206: 3.96 207: 3.95 208: 3.94 209: 7.39 210: 6.12 211: 8.10 212: 5.42 213: 5.17 214: 9.07 215: 4.07 216: 4.19 217: 4.93 218: 9.27 219: 8.92 220: 9.29 221: 3.75 222: 11.16 223: 11.64 224: 11.44 225: 2.07 226: 3.00 227: 2.77 228: 10.26 229: 9.48 230: 2.74 231: 1.95 232: 9.01 233: 2.33 234: 1.94 235: 1.92 236: 1.93 237: 2.45 238: 1.92 239: 1.88 240: 10.92 241: 10.90 242: 2.25 243: 11.23 244: 1.93 245: 1.91 246: 11.92 247: 11.91 248: 11.91 249: 12.03 250: 11.94 251: 11.96 252: 11.83 253: 11.89 254: 11.88 255: 1.96 256: 1.86 257: 1.80 258: 1.87 259: 1.46 260: 1.74 261: 1.76 262: 1.72 263: 1.57 264: 1.57 265: 1.99 266: 1.75 267: 1.76 268: 1.76 269: 1.77 270: 1.46 271: 1.76 272: 1.63 273: 1.68 274: 1.69 275: 1.72 276: 1.70 277: 1.68 278: 1.70 279: 1.72 280: 1.92 281: 1.58 282: 1.77 283: 1.94 284: 1.56 285: 1.80 286: 1.80 287: 1.80 288: 1.79 289: 1.80 290: 1.80 291: 1.79 292: 1.82 293: 1.79 294: 1.90 295: 1.90 296: 1.85 297: 1.84 298: 1.84 299: 1.88 300: 2.00 IR intensities (km·mol⁻¹) 1: 0.61 2: 2.55 3: 0.74 4: 3.26 5: 0.47 6: 1.34 7: 0.06 8: 0.04 9: 0.56 10: 0.64 11: 0.37 12: 0.61 13: 0.21 14: 0.47 15: 1.12 16: 0.48 17: 1.13 18: 0.90 19: 1.38 20: 0.30 21: 3.05 22: 0.80 23: 1.27 24: 1.19 25: 3.35 26: 0.07 27: 0.29 28: 3.05 29: 1.35 30: 2.82 31: 0.46 32: 2.95 33: 1.82 34: 7.34 35: 9.85 36: 1.42 37: 2.14 38: 1.89 39: 0.39 40: 0.06 41: 3.28 42: 0.86 43: 6.18 44: 10.03 45: 2.83 46: 0.83 47: 0.52 48: 1.12 49: 0.80 50: 4.17 51: 3.31 52: 1.29 53: 15.70 54: 2.25 55: 12.86 56: 54.08 57: 5.79 58: 3.02 59: 10.56 60: 11.78 61: 0.55 62: 0.92 63: 1.09 64: 11.70 65: 17.20 66: 15.72 67: 0.93 68: 0.08 69: 0.88 70: 17.56 71: 2.27 72: 4.62 73: 13.51 74: 29.57 75: 3.53 76: 0.35 77: 12.67 78: 3.53 79: 1.79 80: 7.12 81: 3.64 82: 10.77 83: 5.26 84: 37.05 85: 0.98 86: 0.49 87: 10.70 88: 20.94 89: 2.95 90: 3.37 91: 5.49 92: 14.18 93: 34.82 94: 3.23 95: 2.03 96: 39.14 97: 75.68 98: 1.31 99: 1.52 100: 0.59 101: 85.82 102: 5.20 103: 21.75 104: 46.01 105: 30.47 106: 23.13 107: 17.55 108: 17.85 109: 24.03 110: 5.94 111: 25.80 112: 5.53 113: 23.28 114: 56.27 115: 68.49 116: 34.73 117: 4.59 118: 7.79 119: 6.60 120: 1.91 121: 7.11 122: 4.60 123: 1.08 124: 0.90 125: 1.11 126: 1.96 127: 1.14 128: 0.87 129: 0.20 130: 0.97 131: 0.46 132: 0.33 133: 0.20 134: 50.62 135: 31.55 136: 6.39 137: 6.84 138: 47.76 139: 18.57 140: 7.12 141: 12.08 142: 15.47 143: 28.84 144: 9.00 145: 1.54 146: 22.78 147: 6.14 148: 8.81 149: 26.44 150: 77.55 151: 10.94 152: 15.45 153: 2.23 154: 15.43 155: 16.70 156: 52.76 157: 26.55 158:111.36 159:146.21 160: 45.46 161:103.41 162: 35.36 163: 14.65 164: 12.57 165: 52.55 166: 51.59 167: 68.34 168: 11.77 169: 6.00 170: 43.74 171: 6.74 172: 25.45 173: 13.13 174: 1.32 175: 3.98 176: 2.14 177: 14.86 178: 2.34 179: 2.93 180: 0.96 181: 4.37 182: 10.32 183: 4.70 184: 6.55 185: 4.95 186: 9.46 187: 11.65 188: 16.52 189: 5.39 190: 30.89 191: 9.01 192: 54.38 193:143.10 194: 22.75 195:199.52 196: 83.57 197: 31.83 198: 37.15 199: 41.56 200: 11.23 201:130.57 202:139.40 203: 5.73 204: 4.79 205: 1.20 206: 5.65 207: 3.82 208: 15.00 209: 7.81 210: 5.86 211: 31.08 212: 0.42 213: 14.61 214: 18.01 215: 2.03 216: 2.15 217: 3.41 218: 53.28 219: 55.56 220: 82.84 221: 7.92 222: 19.68 223: 59.32 224: 42.77 225: 15.23 226: 46.72 227: 1.27 228:194.81 229:137.84 230: 9.55 231: 3.00 232:139.41 233: 7.16 234: 6.50 235: 4.69 236: 6.89 237: 7.91 238: 1.38 239: 1.90 240:440.53 241:244.52 242: 14.05 243:531.33 244: 5.34 245: 6.54 246: 47.39 247: 74.86 248: 42.17 249: 33.30 250: 71.87 251: 45.26 252: 19.13 253: 15.61 254: 13.38 255: 38.25 256: 22.58 257: 33.43 258: 20.55 259: 96.12 260: 52.91 261: 53.92 262: 24.64 263: 56.22 264: 43.52 265: 21.89 266: 29.15 267: 24.28 268: 57.40 269: 30.90 270: 63.49 271: 52.18 272: 32.47 273: 8.17 274: 1.40 275: 10.96 276: 2.23 277: 18.82 278: 18.54 279: 8.87 280: 29.88 281: 7.41 282: 22.70 283: 15.64 284: 30.59 285: 16.90 286: 65.15 287: 28.31 288: 13.12 289: 37.69 290: 8.69 291: 11.89 292: 9.73 293: 13.55 294: 35.85 295: 35.15 296: 12.39 297: 14.92 298: 32.79 299: 19.72 300:606.81 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 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0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 2.6846622358028016 ................................................... : SETUP : :.................................................: : # frequencies 294 : : # 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 2.68 -3.16757 ( 0.00%) -1.92274 (100.00%) -1.92275 2 14.87 -2.15336 ( 0.78%) -1.41570 ( 99.22%) -1.42143 3 17.62 -2.05290 ( 1.52%) -1.36545 ( 98.48%) -1.37590 4 23.94 -1.87143 ( 5.00%) -1.27465 ( 95.00%) -1.30447 5 26.52 -1.81099 ( 7.33%) -1.24440 ( 92.67%) -1.28595 6 31.66 -1.70620 ( 13.85%) -1.19192 ( 86.15%) -1.26314 7 31.94 -1.70101 ( 14.27%) -1.18932 ( 85.73%) -1.26235 8 37.62 -1.60424 ( 24.27%) -1.14082 ( 75.73%) -1.25329 9 42.54 -1.53157 ( 34.39%) -1.10437 ( 65.61%) -1.25130 10 48.83 -1.45032 ( 47.62%) -1.06359 ( 52.38%) -1.24777 11 58.47 -1.34413 ( 65.15%) -1.01019 ( 34.85%) -1.22777 12 59.42 -1.33465 ( 66.60%) -1.00542 ( 33.40%) -1.22470 13 65.23 -1.27977 ( 74.34%) -0.97777 ( 25.66%) -1.20227 14 68.13 -1.25426 ( 77.51%) -0.96491 ( 22.49%) -1.18918 15 76.52 -1.18607 ( 84.58%) -0.93047 ( 15.42%) -1.14667 16 81.83 -1.14683 ( 87.77%) -0.91061 ( 12.23%) -1.11793 17 87.02 -1.11090 ( 90.17%) -0.89240 ( 9.83%) -1.08943 18 96.58 -1.05015 ( 93.30%) -0.86152 ( 6.70%) -1.03751 19 107.39 -0.98851 ( 95.51%) -0.83007 ( 4.49%) -0.98140 20 118.12 -0.93349 ( 96.89%) -0.80188 ( 3.11%) -0.92939 21 122.83 -0.91094 ( 97.33%) -0.79029 ( 2.67%) -0.90772 22 139.60 -0.83762 ( 98.38%) -0.75238 ( 1.62%) -0.83624 23 146.58 -0.80983 ( 98.66%) -0.73793 ( 1.34%) -0.80887 24 151.92 -0.78950 ( 98.84%) -0.72732 ( 1.16%) -0.78878 25 152.89 -0.78589 ( 98.87%) -0.72543 ( 1.13%) -0.78521 26 165.02 -0.74282 ( 99.16%) -0.70282 ( 0.84%) -0.74249 27 170.08 -0.72587 ( 99.26%) -0.69387 ( 0.74%) -0.72564 28 171.95 -0.71975 ( 99.29%) -0.69064 ( 0.71%) -0.71955 29 174.81 -0.71053 ( 99.34%) -0.68575 ( 0.66%) -0.71036 30 182.27 -0.68723 ( 99.44%) -0.67336 ( 0.56%) -0.68715 31 196.08 -0.64686 ( 99.58%) -0.65173 ( 0.42%) -0.64688 32 201.27 -0.63251 ( 99.62%) -0.64399 ( 0.38%) -0.63255 33 215.78 -0.59458 ( 99.71%) -0.62338 ( 0.29%) -0.59467 34 222.30 -0.57849 ( 99.74%) -0.61455 ( 0.26%) -0.57858 35 229.03 -0.56247 ( 99.77%) -0.60572 ( 0.23%) -0.56257 36 235.79 -0.54694 ( 99.80%) -0.59711 ( 0.20%) -0.54704 37 238.20 -0.54153 ( 99.81%) -0.59409 ( 0.19%) -0.54163 38 241.85 -0.53345 ( 99.82%) -0.58958 ( 0.18%) -0.53355 39 243.41 -0.53005 ( 99.82%) -0.58768 ( 0.18%) -0.53015 40 254.15 -0.50734 ( 99.85%) -0.57489 ( 0.15%) -0.50744 41 260.88 -0.49371 ( 99.87%) -0.56715 ( 0.13%) -0.49381 42 271.81 -0.47247 ( 99.89%) -0.55499 ( 0.11%) -0.47256 43 281.49 -0.45456 ( 99.90%) -0.54462 ( 0.10%) -0.45465 44 286.70 -0.44525 ( 99.91%) -0.53919 ( 0.09%) -0.44533 45 296.27 -0.42870 ( 99.92%) -0.52946 ( 0.08%) -0.42878 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.687E+23 28820.282 177.146 181.207 ROT 0.875E+08 888.752 2.981 39.322 INT 0.601E+31 29709.034 180.127 220.529 TR 0.224E+29 1481.254 4.968 45.943 TOT 31190.2884 185.0952 266.4715 1114.9166 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.497049E-01 0.846419E+00 0.126609E+00 0.719810E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -152.572434462113 Eh :: ::.................................................:: :: total energy -153.292244205817 Eh :: :: zero point energy 0.796714042148 Eh :: :: G(RRHO) w/o ZPVE -0.076904298444 Eh :: :: G(RRHO) contrib. 0.719809743703 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -153.292244205817 Eh | | TOTAL ENTHALPY -152.445825275284 Eh | | TOTAL FREE ENERGY -152.572434462113 Eh | | GRADIENT NORM 0.000302893008 Eh/α | | HOMO-LUMO GAP 1.961105710496 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:15.618 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 46.381 sec * cpu-time: 0 d, 0 h, 6 min, 6.283 sec * ratio c/w: 7.897 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.141 sec * cpu-time: 0 d, 0 h, 0 min, 1.110 sec * ratio c/w: 7.850 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.964 sec * cpu-time: 0 d, 0 h, 1 min, 11.671 sec * ratio c/w: 7.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 37.050 sec * cpu-time: 0 d, 0 h, 4 min, 51.874 sec * ratio c/w: 7.878 speedup