----------------------------------------------------------- | ===================== | | 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 09:43:40.557 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --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 194 : : # atomic orbitals 193 : : # shells 121 : : # electrons 196 : : 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 -105.3781518 -0.105378E+03 0.246E-05 1.93 0.0 T 2 -105.3781518 0.872546E-11 0.333E-05 1.93 324.2 T 3 -105.3781518 -0.125056E-10 0.134E-05 1.93 804.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6710059 -18.2590 ... ... ... ... 92 2.0000 -0.3776060 -10.2752 93 2.0000 -0.3753532 -10.2139 94 2.0000 -0.3399973 -9.2518 95 2.0000 -0.3338456 -9.0844 96 2.0000 -0.3221179 -8.7653 97 2.0000 -0.3050088 -8.2997 98 2.0000 -0.2841941 -7.7333 (HOMO) 99 -0.2131222 -5.7993 (LUMO) 100 -0.1984465 -5.4000 101 -0.1952619 -5.3133 102 -0.1931140 -5.2549 103 -0.1906950 -5.1891 ... ... ... 193 1.7293264 47.0574 ------------------------------------------------------------- HL-Gap 0.0710719 Eh 1.9340 eV Fermi-level -0.2486581 Eh -6.7663 eV SCC (total) 0 d, 0 h, 0 min, 0.089 sec SCC setup ... 0 min, 0.003 sec ( 3.321%) Dispersion ... 0 min, 0.002 sec ( 2.049%) classical contributions ... 0 min, 0.000 sec ( 0.259%) integral evaluation ... 0 min, 0.009 sec ( 10.607%) iterations ... 0 min, 0.031 sec ( 34.649%) molecular gradient ... 0 min, 0.043 sec ( 47.836%) printout ... 0 min, 0.001 sec ( 1.237%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -104.027018822105 Eh :: :: total w/o Gsasa/hb -103.997902166731 Eh :: :: gradient norm 0.084014298746 Eh/a0 :: :: HOMO-LUMO gap 1.933966071627 eV :: ::.................................................:: :: SCC energy -105.378151775986 Eh :: :: -> isotropic ES 0.085200463842 Eh :: :: -> anisotropic ES 0.040147897430 Eh :: :: -> anisotropic XC 0.075378873773 Eh :: :: -> dispersion -0.113059788178 Eh :: :: -> Gsolv -0.033889807615 Eh :: :: -> Gelec -0.004773152241 Eh :: :: -> Gsasa -0.033640535246 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.344726400589 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 258 : : ANC micro-cycles 20 : : degrees of freedom 252 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.3083826229235764E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.013100 0.013106 0.013147 0.013165 0.013285 0.013492 0.013551 0.013757 0.013869 0.014113 0.014265 Highest eigenvalues 1.469116 1.475952 1.833059 1.836307 1.839652 2.096414 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -105.3781518 -0.105378E+03 0.108E-05 1.93 0.0 T 2 -105.3781518 0.159162E-11 0.211E-05 1.93 510.8 T 3 -105.3781518 -0.380851E-11 0.261E-06 1.93 4135.3 T SCC iter. ... 0 min, 0.025 sec gradient ... 0 min, 0.043 sec * total energy : -104.0270188 Eh change -0.8242296E-12 Eh gradient norm : 0.0840143 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3213626 α lambda -0.1450882E-01 maximum displ.: 0.0945487 α in ANC's #66, #70, #167, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -105.4583912 -0.105458E+03 0.220E-01 2.05 0.0 T 2 -105.4583046 0.866459E-04 0.351E-01 2.07 1.0 T 3 -105.4586708 -0.366186E-03 0.687E-02 2.05 1.0 T 4 -105.4586691 0.168560E-05 0.462E-02 2.06 1.0 T 5 -105.4586704 -0.130452E-05 0.344E-02 2.05 1.0 T 6 -105.4586832 -0.128145E-04 0.701E-03 2.05 1.5 T 7 -105.4586840 -0.845600E-06 0.476E-03 2.05 2.3 T 8 -105.4586841 -0.100829E-06 0.224E-03 2.05 4.8 T 9 -105.4586842 -0.166659E-07 0.897E-04 2.05 12.0 T 10 -105.4586842 -0.308036E-07 0.381E-04 2.05 28.3 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.043 sec * total energy : -104.0365313 Eh change -0.9512493E-02 Eh gradient norm : 0.0349658 Eh/α predicted -0.8004757E-02 ( -15.85%) displ. norm : 0.3866070 α lambda -0.6087212E-02 maximum displ.: 0.1751356 α in ANC's #48, #17, #34, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -105.5070117 -0.105507E+03 0.296E-01 1.99 0.0 T 2 -105.5062536 0.758108E-03 0.451E-01 2.00 1.0 T 3 -105.5074771 -0.122351E-02 0.934E-02 2.00 1.0 T 4 -105.5074646 0.125055E-04 0.942E-02 2.00 1.0 T 5 -105.5075256 -0.609642E-04 0.348E-02 2.00 1.0 T 6 -105.5075315 -0.587926E-05 0.971E-03 2.00 1.1 T 7 -105.5075320 -0.474610E-06 0.660E-03 2.00 1.6 T 8 -105.5075321 -0.145642E-06 0.223E-03 2.00 4.8 T 9 -105.5075321 -0.486371E-07 0.120E-03 2.00 9.0 T 10 -105.5075322 -0.299359E-07 0.735E-04 2.00 14.7 T 11 -105.5075322 -0.252099E-08 0.286E-04 2.00 37.7 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.043 sec * total energy : -104.0359846 Eh change 0.5466849E-03 Eh gradient norm : 0.0382383 Eh/α predicted -0.3498542E-02 (-739.96%) displ. norm : 0.2805400 α lambda -0.6976739E-02 maximum displ.: 0.1641780 α in ANC's #48, #14, #19, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -105.5114182 -0.105511E+03 0.227E-01 2.12 0.0 T 2 -105.5096980 0.172027E-02 0.371E-01 2.16 1.0 T 3 -105.5119683 -0.227030E-02 0.836E-02 2.14 1.0 T 4 -105.5119929 -0.246155E-04 0.878E-02 2.13 1.0 T 5 -105.5120131 -0.201903E-04 0.276E-02 2.13 1.0 T 6 -105.5120171 -0.402451E-05 0.667E-03 2.13 1.6 T 7 -105.5120170 0.558293E-07 0.559E-03 2.13 1.9 T 8 -105.5120172 -0.210309E-06 0.181E-03 2.13 6.0 T 9 -105.5120173 -0.209726E-07 0.108E-03 2.13 10.0 T 10 -105.5120173 -0.107215E-07 0.470E-04 2.13 22.9 T 11 -105.5120173 -0.230965E-08 0.160E-04 2.13 67.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.043 sec * total energy : -104.0390384 Eh change -0.3053764E-02 Eh gradient norm : 0.0156858 Eh/α predicted -0.3762917E-02 ( 23.22%) displ. norm : 0.1507084 α lambda -0.1108773E-02 maximum displ.: 0.0508579 α in ANC's #14, #19, #20, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -105.4911621 -0.105491E+03 0.111E-01 2.10 0.0 T 2 -105.4910041 0.157983E-03 0.188E-01 2.09 1.0 T 3 -105.4912399 -0.235758E-03 0.313E-02 2.10 1.0 T 4 -105.4912402 -0.259220E-06 0.289E-02 2.10 1.0 T 5 -105.4912441 -0.392535E-05 0.159E-02 2.10 1.0 T 6 -105.4912456 -0.149033E-05 0.311E-03 2.10 3.5 T 7 -105.4912457 -0.989140E-07 0.197E-03 2.10 5.5 T 8 -105.4912457 -0.211721E-07 0.793E-04 2.10 13.6 T 9 -105.4912457 -0.470479E-08 0.600E-04 2.10 18.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -104.0396303 Eh change -0.5919193E-03 Eh gradient norm : 0.0050464 Eh/α predicted -0.5669835E-03 ( -4.21%) displ. norm : 0.2039933 α lambda -0.4841592E-03 maximum displ.: 0.0987318 α in ANC's #14, #13, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -105.4903399 -0.105490E+03 0.469E-02 2.09 0.0 T 2 -105.4903176 0.223298E-04 0.725E-02 2.10 1.0 T 3 -105.4903474 -0.298282E-04 0.183E-02 2.10 1.0 T 4 -105.4903460 0.138002E-05 0.197E-02 2.10 1.0 T 5 -105.4903481 -0.210346E-05 0.285E-03 2.10 3.8 T 6 -105.4903482 -0.537005E-07 0.118E-03 2.10 9.2 T 7 -105.4903482 -0.577151E-08 0.816E-04 2.10 13.2 T 8 -105.4903482 -0.149340E-08 0.306E-04 2.10 35.2 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.043 sec * total energy : -104.0400328 Eh change -0.4025164E-03 Eh gradient norm : 0.0043968 Eh/α predicted -0.2521571E-03 ( -37.35%) displ. norm : 0.5007935 α lambda -0.8837452E-03 maximum displ.: 0.2317553 α in ANC's #14, #13, #17, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -105.4914039 -0.105491E+03 0.973E-02 2.11 0.0 T 2 -105.4913254 0.784459E-04 0.136E-01 2.11 1.0 T 3 -105.4914307 -0.105259E-03 0.424E-02 2.11 1.0 T 4 -105.4914249 0.574555E-05 0.377E-02 2.11 1.0 T 5 -105.4914353 -0.103516E-04 0.827E-03 2.11 1.3 T 6 -105.4914358 -0.486217E-06 0.203E-03 2.11 5.3 T 7 -105.4914358 -0.306895E-07 0.168E-03 2.11 6.4 T 8 -105.4914358 -0.922057E-09 0.829E-04 2.11 13.0 T 9 -105.4914358 -0.122531E-07 0.389E-04 2.11 27.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -104.0406440 Eh change -0.6111917E-03 Eh gradient norm : 0.0061017 Eh/α predicted -0.5526947E-03 ( -9.57%) displ. norm : 0.3866659 α lambda -0.4404091E-03 maximum displ.: 0.1661963 α in ANC's #14, #6, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -105.4929699 -0.105493E+03 0.910E-02 2.12 0.0 T 2 -105.4929273 0.426142E-04 0.152E-01 2.13 1.0 T 3 -105.4929882 -0.609639E-04 0.299E-02 2.12 1.0 T 4 -105.4929871 0.117848E-05 0.191E-02 2.12 1.0 T 5 -105.4929888 -0.175556E-05 0.581E-03 2.12 1.9 T 6 -105.4929891 -0.249601E-06 0.153E-03 2.12 7.0 T 7 -105.4929891 -0.566116E-08 0.155E-03 2.12 7.0 T 8 -105.4929891 -0.575680E-08 0.706E-04 2.12 15.3 T 9 -105.4929891 -0.912038E-08 0.318E-04 2.12 33.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -104.0409759 Eh change -0.3318830E-03 Eh gradient norm : 0.0058187 Eh/α predicted -0.2531301E-03 ( -23.73%) displ. norm : 0.4382753 α lambda -0.4641274E-03 maximum displ.: 0.1871227 α in ANC's #6, #14, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -105.4964955 -0.105496E+03 0.106E-01 2.14 0.0 T 2 -105.4964259 0.696324E-04 0.187E-01 2.14 1.0 T 3 -105.4965233 -0.973541E-04 0.319E-02 2.14 1.0 T 4 -105.4965198 0.343448E-05 0.269E-02 2.14 1.0 T 5 -105.4965239 -0.410614E-05 0.625E-03 2.14 1.7 T 6 -105.4965243 -0.341113E-06 0.220E-03 2.14 4.9 T 7 -105.4965243 -0.235739E-07 0.166E-03 2.14 6.5 T 8 -105.4965243 -0.797044E-09 0.816E-04 2.14 13.2 T 9 -105.4965243 -0.159398E-07 0.356E-04 2.14 30.3 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -104.0413453 Eh change -0.3693842E-03 Eh gradient norm : 0.0040559 Eh/α predicted -0.2766416E-03 ( -25.11%) displ. norm : 0.4988453 α lambda -0.5128965E-03 maximum displ.: 0.2515205 α in ANC's #6, #13, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -105.4991656 -0.105499E+03 0.128E-01 2.16 0.0 T 2 -105.4990107 0.154965E-03 0.236E-01 2.16 1.0 T 3 -105.4992206 -0.209977E-03 0.362E-02 2.16 1.0 T 4 -105.4992129 0.771649E-05 0.467E-02 2.16 1.0 T 5 -105.4992220 -0.912524E-05 0.704E-03 2.16 1.5 T 6 -105.4992226 -0.569923E-06 0.311E-03 2.16 3.5 T 7 -105.4992227 -0.484716E-07 0.197E-03 2.16 5.5 T 8 -105.4992227 -0.696473E-08 0.903E-04 2.16 11.9 T 9 -105.4992227 -0.196390E-07 0.393E-04 2.16 27.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -104.0417432 Eh change -0.3979052E-03 Eh gradient norm : 0.0035906 Eh/α predicted -0.3202658E-03 ( -19.51%) displ. norm : 0.5272116 α lambda -0.4395275E-03 maximum displ.: 0.2899047 α in ANC's #6, #13, #4, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -105.4992816 -0.105499E+03 0.830E-02 2.18 0.0 T 2 -105.4992421 0.395610E-04 0.108E-01 2.17 1.0 T 3 -105.4992997 -0.576838E-04 0.424E-02 2.18 1.0 T 4 -105.4992985 0.124364E-05 0.343E-02 2.18 1.0 T 5 -105.4993041 -0.555512E-05 0.797E-03 2.18 1.4 T 6 -105.4993047 -0.604823E-06 0.205E-03 2.18 5.3 T 7 -105.4993047 -0.537721E-07 0.155E-03 2.18 6.9 T 8 -105.4993047 -0.155852E-08 0.968E-04 2.18 11.1 T 9 -105.4993047 -0.140683E-07 0.318E-04 2.18 33.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -104.0420782 Eh change -0.3349968E-03 Eh gradient norm : 0.0053566 Eh/α predicted -0.2808504E-03 ( -16.16%) displ. norm : 0.5593993 α lambda -0.4224914E-03 maximum displ.: 0.3177667 α in ANC's #6, #4, #15, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -105.4961100 -0.105496E+03 0.154E-01 2.18 0.0 T 2 -105.4958281 0.281868E-03 0.299E-01 2.18 1.0 T 3 -105.4962056 -0.377485E-03 0.406E-02 2.18 1.0 T 4 -105.4961958 0.976963E-05 0.583E-02 2.18 1.0 T 5 -105.4962077 -0.118314E-04 0.798E-03 2.18 1.4 T 6 -105.4962087 -0.102901E-05 0.371E-03 2.18 2.9 T 7 -105.4962087 -0.692934E-07 0.220E-03 2.18 4.9 T 8 -105.4962088 -0.103436E-07 0.949E-04 2.18 11.4 T 9 -105.4962088 -0.198385E-07 0.442E-04 2.18 24.4 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -104.0423216 Eh change -0.2433894E-03 Eh gradient norm : 0.0087649 Eh/α predicted -0.2773549E-03 ( 13.96%) displ. norm : 0.4070089 α lambda -0.4943868E-03 maximum displ.: 0.2449722 α in ANC's #6, #5, #4, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -105.5001114 -0.105500E+03 0.109E-01 2.18 0.0 T 2 -105.5000362 0.751883E-04 0.197E-01 2.17 1.0 T 3 -105.5001427 -0.106505E-03 0.293E-02 2.18 1.0 T 4 -105.5001394 0.333989E-05 0.281E-02 2.18 1.0 T 5 -105.5001434 -0.402218E-05 0.801E-03 2.18 1.3 T 6 -105.5001439 -0.504706E-06 0.238E-03 2.18 4.5 T 7 -105.5001439 -0.328207E-07 0.171E-03 2.18 6.3 T 8 -105.5001439 -0.638030E-08 0.486E-04 2.18 22.2 T 9 -105.5001439 -0.551510E-08 0.255E-04 2.18 42.3 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -104.0425771 Eh change -0.2555269E-03 Eh gradient norm : 0.0089217 Eh/α predicted -0.2881432E-03 ( 12.76%) displ. norm : 0.2981334 α lambda -0.2960534E-03 maximum displ.: 0.1707421 α in ANC's #6, #7, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -105.4962627 -0.105496E+03 0.443E-02 2.17 0.0 T 2 -105.4962515 0.111291E-04 0.450E-02 2.17 1.0 T 3 -105.4962641 -0.125390E-04 0.263E-02 2.17 1.0 T 4 -105.4962667 -0.265954E-05 0.151E-02 2.17 1.0 T 5 -105.4962691 -0.235875E-05 0.472E-03 2.17 2.3 T 6 -105.4962692 -0.143695E-06 0.920E-04 2.17 11.7 T 7 -105.4962693 -0.113442E-07 0.839E-04 2.17 12.8 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.043 sec * total energy : -104.0428040 Eh change -0.2268444E-03 Eh gradient norm : 0.0060116 Eh/α predicted -0.1611852E-03 ( -28.94%) displ. norm : 0.3795382 α lambda -0.4597623E-03 maximum displ.: 0.1999860 α in ANC's #6, #21, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -105.4983987 -0.105498E+03 0.601E-02 2.15 0.0 T 2 -105.4983047 0.939628E-04 0.799E-02 2.16 1.0 T 3 -105.4984229 -0.118119E-03 0.292E-02 2.15 1.0 T 4 -105.4984258 -0.290521E-05 0.338E-02 2.15 1.0 T 5 -105.4984304 -0.461050E-05 0.720E-03 2.15 1.5 T 6 -105.4984310 -0.656863E-06 0.212E-03 2.15 5.1 T 7 -105.4984311 -0.465154E-07 0.927E-04 2.15 11.6 T 8 -105.4984311 0.509844E-08 0.494E-04 2.15 21.8 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.043 sec * total energy : -104.0430693 Eh change -0.2653507E-03 Eh gradient norm : 0.0060037 Eh/α predicted -0.2629960E-03 ( -0.89%) displ. norm : 0.3826516 α lambda -0.2187538E-03 maximum displ.: 0.2348443 α in ANC's #6, #7, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -105.4936848 -0.105494E+03 0.503E-02 2.15 0.0 T 2 -105.4936774 0.737763E-05 0.452E-02 2.15 1.0 T 3 -105.4936834 -0.598826E-05 0.340E-02 2.15 1.0 T 4 -105.4936884 -0.498088E-05 0.136E-02 2.15 1.0 T 5 -105.4936914 -0.299585E-05 0.536E-03 2.15 2.0 T 6 -105.4936915 -0.117941E-06 0.112E-03 2.15 9.6 T 7 -105.4936915 -0.385984E-07 0.563E-04 2.15 19.1 T 8 -105.4936915 0.301925E-08 0.625E-04 2.15 17.3 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.043 sec * total energy : -104.0431963 Eh change -0.1269854E-03 Eh gradient norm : 0.0059909 Eh/α predicted -0.1253959E-03 ( -1.25%) displ. norm : 0.1977569 α lambda -0.1661609E-03 maximum displ.: 0.1180656 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -105.4957992 -0.105496E+03 0.244E-02 2.15 0.0 T 2 -105.4957986 0.646467E-06 0.221E-02 2.15 1.0 T 3 -105.4957994 -0.796712E-06 0.163E-02 2.15 1.0 T 4 -105.4958000 -0.678727E-06 0.381E-03 2.15 2.8 T 5 -105.4958003 -0.217345E-06 0.230E-03 2.15 4.7 T 6 -105.4958003 -0.252663E-07 0.537E-04 2.15 20.1 T 7 -105.4958003 -0.441867E-08 0.465E-04 2.15 23.2 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.043 sec * total energy : -104.0433148 Eh change -0.1185460E-03 Eh gradient norm : 0.0036836 Eh/α predicted -0.8633428E-04 ( -27.17%) displ. norm : 0.2634783 α lambda -0.1962902E-03 maximum displ.: 0.1591746 α in ANC's #6, #7, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -105.4990090 -0.105499E+03 0.310E-02 2.16 0.0 T 2 -105.4989949 0.141175E-04 0.299E-02 2.15 1.0 T 3 -105.4990049 -0.100089E-04 0.249E-02 2.16 1.0 T 4 -105.4990112 -0.624955E-05 0.151E-02 2.16 1.0 T 5 -105.4990142 -0.297729E-05 0.260E-03 2.16 4.2 T 6 -105.4990143 -0.143574E-06 0.869E-04 2.16 12.4 T 7 -105.4990143 -0.494224E-08 0.810E-04 2.16 13.3 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.043 sec * total energy : -104.0434446 Eh change -0.1297309E-03 Eh gradient norm : 0.0037984 Eh/α predicted -0.1049609E-03 ( -19.09%) displ. norm : 0.2820792 α lambda -0.1337469E-03 maximum displ.: 0.1833016 α in ANC's #6, #7, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -105.4990218 -0.105499E+03 0.437E-02 2.16 0.0 T 2 -105.4989973 0.244978E-04 0.735E-02 2.16 1.0 T 3 -105.4990292 -0.318885E-04 0.169E-02 2.16 1.0 T 4 -105.4990282 0.966941E-06 0.223E-02 2.16 1.0 T 5 -105.4990296 -0.131856E-05 0.207E-03 2.16 5.2 T 6 -105.4990296 -0.475748E-07 0.123E-03 2.16 8.8 T 7 -105.4990296 -0.154779E-07 0.485E-04 2.16 22.2 T 8 -105.4990296 -0.268344E-09 0.215E-04 2.16 50.2 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.043 sec * total energy : -104.0435465 Eh change -0.1018948E-03 Eh gradient norm : 0.0042245 Eh/α predicted -0.7219525E-04 ( -29.15%) displ. norm : 0.3178689 α lambda -0.1357153E-03 maximum displ.: 0.2012996 α in ANC's #6, #7, #12, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -105.4984659 -0.105498E+03 0.490E-02 2.16 0.0 T 2 -105.4984433 0.226018E-04 0.850E-02 2.16 1.0 T 3 -105.4984737 -0.303962E-04 0.174E-02 2.16 1.0 T 4 -105.4984725 0.118127E-05 0.221E-02 2.16 1.0 T 5 -105.4984739 -0.141813E-05 0.291E-03 2.16 3.7 T 6 -105.4984740 -0.918520E-07 0.108E-03 2.16 10.0 T 7 -105.4984740 -0.993325E-08 0.636E-04 2.16 17.0 T 8 -105.4984740 -0.131416E-08 0.204E-04 2.16 52.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.043 sec * total energy : -104.0436547 Eh change -0.1081980E-03 Eh gradient norm : 0.0033756 Eh/α predicted -0.7471680E-04 ( -30.94%) displ. norm : 0.3767995 α lambda -0.1498927E-03 maximum displ.: 0.2391994 α in ANC's #6, #7, #12, ... * RMSD in coord.: 0.5804207 α energy gain -0.1663584E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9506092029118514E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010032 0.010095 0.010116 0.010189 0.010246 0.010463 0.010629 0.010696 0.010742 0.011010 0.011324 Highest eigenvalues 1.525950 1.529700 1.919276 1.919465 1.925953 2.248151 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -105.4973752 -0.105497E+03 0.561E-02 2.17 0.0 T 2 -105.4973431 0.321287E-04 0.968E-02 2.16 1.0 T 3 -105.4973872 -0.440707E-04 0.208E-02 2.17 1.0 T 4 -105.4973858 0.139840E-05 0.258E-02 2.17 1.0 T 5 -105.4973875 -0.172307E-05 0.460E-03 2.17 2.3 T 6 -105.4973877 -0.218645E-06 0.128E-03 2.17 8.4 T 7 -105.4973877 -0.166823E-07 0.877E-04 2.17 12.3 T 8 -105.4973877 -0.164844E-08 0.318E-04 2.17 33.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.043 sec * total energy : -104.0437711 Eh change -0.1164272E-03 Eh gradient norm : 0.0032782 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0645968 α lambda -0.6964879E-04 maximum displ.: 0.0254017 α in ANC's #4, #22, #19, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -105.4982887 -0.105498E+03 0.423E-02 2.17 0.0 T 2 -105.4982708 0.179089E-04 0.885E-02 2.17 1.0 T 3 -105.4982944 -0.235671E-04 0.720E-03 2.17 1.5 T 4 -105.4982939 0.446391E-06 0.114E-02 2.17 1.0 T 5 -105.4982945 -0.576708E-06 0.101E-03 2.17 10.7 T 6 -105.4982945 -0.120942E-07 0.628E-04 2.17 17.2 T 7 -105.4982945 -0.204095E-08 0.548E-04 2.17 19.7 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.043 sec * total energy : -104.0438284 Eh change -0.5731551E-04 Eh gradient norm : 0.0016673 Eh/α predicted -0.3497401E-04 ( -38.98%) displ. norm : 0.3633551 α lambda -0.1924446E-03 maximum displ.: 0.1495318 α in ANC's #4, #14, #22, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -105.5001386 -0.105500E+03 0.931E-02 2.16 0.0 T 2 -105.5000815 0.571114E-04 0.162E-01 2.17 1.0 T 3 -105.5001641 -0.826383E-04 0.301E-02 2.16 1.0 T 4 -105.5001601 0.398089E-05 0.294E-02 2.17 1.0 T 5 -105.5001653 -0.512992E-05 0.478E-03 2.16 2.3 T 6 -105.5001658 -0.479974E-06 0.179E-03 2.16 6.0 T 7 -105.5001658 -0.229905E-07 0.168E-03 2.16 6.4 T 8 -105.5001658 -0.236299E-07 0.828E-04 2.16 13.0 T 9 -105.5001658 -0.101915E-07 0.294E-04 2.16 36.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -104.0437613 Eh change 0.6714316E-04 Eh gradient norm : 0.0093883 Eh/α predicted -0.1018847E-03 (-251.74%) displ. norm : 0.1519511 α lambda -0.3716332E-03 maximum displ.: 0.0638467 α in ANC's #4, #14, #13, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -105.4997498 -0.105500E+03 0.966E-02 2.19 0.0 T 2 -105.4996495 0.100281E-03 0.203E-01 2.20 1.0 T 3 -105.4997824 -0.132912E-03 0.196E-02 2.20 1.0 T 4 -105.4997800 0.239709E-05 0.282E-02 2.20 1.0 T 5 -105.4997835 -0.345375E-05 0.251E-03 2.19 4.3 T 6 -105.4997835 -0.399758E-07 0.184E-03 2.19 5.9 T 7 -105.4997835 -0.134545E-07 0.129E-03 2.19 8.3 T 8 -105.4997835 -0.107442E-07 0.453E-04 2.19 23.8 T 9 -105.4997835 -0.320476E-08 0.353E-04 2.19 30.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -104.0439213 Eh change -0.1600318E-03 Eh gradient norm : 0.0058347 Eh/α predicted -0.1901078E-03 ( 18.79%) displ. norm : 0.1172596 α lambda -0.1453826E-03 maximum displ.: 0.0425848 α in ANC's #22, #19, #20, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -105.4993209 -0.105499E+03 0.377E-02 2.19 0.0 T 2 -105.4993087 0.122142E-04 0.713E-02 2.19 1.0 T 3 -105.4993250 -0.163095E-04 0.114E-02 2.19 1.0 T 4 -105.4993242 0.774054E-06 0.124E-02 2.19 1.0 T 5 -105.4993251 -0.932259E-06 0.132E-03 2.19 8.2 T 6 -105.4993252 -0.267680E-07 0.734E-04 2.19 14.7 T 7 -105.4993252 -0.318400E-08 0.731E-04 2.19 14.8 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.043 sec * total energy : -104.0440026 Eh change -0.8132920E-04 Eh gradient norm : 0.0018231 Eh/α predicted -0.7369214E-04 ( -9.39%) displ. norm : 0.1050162 α lambda -0.4303912E-04 maximum displ.: 0.0504087 α in ANC's #4, #13, #14, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -105.4987588 -0.105499E+03 0.158E-02 2.19 0.0 T 2 -105.4987586 0.141618E-06 0.152E-02 2.19 1.0 T 3 -105.4987591 -0.497805E-06 0.106E-02 2.19 1.0 T 4 -105.4987593 -0.226564E-06 0.254E-03 2.19 4.2 T 5 -105.4987594 -0.787291E-07 0.220E-03 2.19 4.9 T 6 -105.4987594 -0.143987E-07 0.369E-04 2.19 29.2 T 7 -105.4987594 0.447940E-09 0.199E-04 2.19 54.1 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.043 sec * total energy : -104.0440533 Eh change -0.5066154E-04 Eh gradient norm : 0.0010125 Eh/α predicted -0.2162635E-04 ( -57.31%) displ. norm : 0.3772867 α lambda -0.9501784E-04 maximum displ.: 0.1854836 α in ANC's #4, #13, #14, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -105.4971719 -0.105497E+03 0.753E-02 2.20 0.0 T 2 -105.4971273 0.445808E-04 0.135E-01 2.20 1.0 T 3 -105.4971885 -0.611715E-04 0.253E-02 2.20 1.0 T 4 -105.4971857 0.282449E-05 0.295E-02 2.20 1.0 T 5 -105.4971890 -0.333620E-05 0.344E-03 2.20 3.1 T 6 -105.4971892 -0.217024E-06 0.130E-03 2.20 8.3 T 7 -105.4971892 0.338184E-08 0.144E-03 2.20 7.5 T 8 -105.4971892 -0.259952E-07 0.557E-04 2.20 19.4 T 9 -105.4971893 -0.706068E-08 0.308E-04 2.20 35.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -104.0441569 Eh change -0.1035876E-03 Eh gradient norm : 0.0027616 Eh/α predicted -0.5051520E-04 ( -51.23%) displ. norm : 0.3220386 α lambda -0.9524620E-04 maximum displ.: 0.1616514 α in ANC's #4, #13, #14, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -105.4971137 -0.105497E+03 0.552E-02 2.20 0.0 T 2 -105.4970951 0.186335E-04 0.878E-02 2.21 1.0 T 3 -105.4971204 -0.253374E-04 0.228E-02 2.21 1.0 T 4 -105.4971191 0.130263E-05 0.211E-02 2.21 1.0 T 5 -105.4971209 -0.177488E-05 0.257E-03 2.21 4.2 T 6 -105.4971210 -0.103977E-06 0.933E-04 2.21 11.6 T 7 -105.4971210 -0.952994E-09 0.930E-04 2.21 11.6 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.043 sec * total energy : -104.0442327 Eh change -0.7587210E-04 Eh gradient norm : 0.0027614 Eh/α predicted -0.5256189E-04 ( -30.72%) displ. norm : 0.3848635 α lambda -0.1007972E-03 maximum displ.: 0.1998434 α in ANC's #4, #13, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -105.4975828 -0.105498E+03 0.681E-02 2.21 0.0 T 2 -105.4975500 0.328019E-04 0.113E-01 2.21 1.0 T 3 -105.4975941 -0.441068E-04 0.271E-02 2.21 1.0 T 4 -105.4975916 0.252544E-05 0.278E-02 2.21 1.0 T 5 -105.4975947 -0.309404E-05 0.340E-03 2.21 3.2 T 6 -105.4975949 -0.217553E-06 0.123E-03 2.21 8.8 T 7 -105.4975949 -0.291538E-07 0.952E-04 2.21 11.3 T 8 -105.4975949 -0.522903E-08 0.582E-04 2.21 18.5 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.043 sec * total energy : -104.0443156 Eh change -0.8283884E-04 Eh gradient norm : 0.0024230 Eh/α predicted -0.5786401E-04 ( -30.15%) displ. norm : 0.3725455 α lambda -0.1007973E-03 maximum displ.: 0.2020401 α in ANC's #4, #13, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -105.4986866 -0.105499E+03 0.709E-02 2.21 0.0 T 2 -105.4986399 0.467372E-04 0.126E-01 2.21 1.0 T 3 -105.4987008 -0.609584E-04 0.260E-02 2.21 1.0 T 4 -105.4986979 0.293828E-05 0.314E-02 2.21 1.0 T 5 -105.4987013 -0.340091E-05 0.306E-03 2.21 3.5 T 6 -105.4987015 -0.220366E-06 0.131E-03 2.21 8.3 T 7 -105.4987015 -0.332241E-07 0.921E-04 2.21 11.7 T 8 -105.4987015 -0.214506E-08 0.512E-04 2.21 21.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.043 sec * total energy : -104.0443992 Eh change -0.8364114E-04 Eh gradient norm : 0.0016514 Eh/α predicted -0.5739429E-04 ( -31.38%) displ. norm : 0.5427323 α lambda -0.9774794E-04 maximum displ.: 0.3072074 α in ANC's #4, #5, #13, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -105.5008084 -0.105501E+03 0.738E-02 2.22 0.0 T 2 -105.5007712 0.371907E-04 0.883E-02 2.21 1.0 T 3 -105.5008162 -0.449863E-04 0.457E-02 2.21 1.0 T 4 -105.5008152 0.962104E-06 0.290E-02 2.22 1.0 T 5 -105.5008225 -0.726272E-05 0.497E-03 2.21 2.2 T 6 -105.5008228 -0.337086E-06 0.166E-03 2.21 6.5 T 7 -105.5008229 -0.389236E-07 0.119E-03 2.21 9.1 T 8 -105.5008229 0.454685E-08 0.651E-04 2.21 16.6 T 9 -105.5008229 -0.971266E-08 0.230E-04 2.21 46.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -104.0444994 Eh change -0.1001585E-03 Eh gradient norm : 0.0039141 Eh/α predicted -0.5527200E-04 ( -44.82%) displ. norm : 0.4140179 α lambda -0.1226401E-03 maximum displ.: 0.2384509 α in ANC's #4, #5, #13, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -105.4994065 -0.105499E+03 0.134E-01 2.21 0.0 T 2 -105.4991906 0.215959E-03 0.284E-01 2.22 1.0 T 3 -105.4994652 -0.274615E-03 0.307E-02 2.21 1.0 T 4 -105.4994595 0.563157E-05 0.474E-02 2.22 1.0 T 5 -105.4994663 -0.672275E-05 0.345E-03 2.22 3.1 T 6 -105.4994665 -0.235038E-06 0.160E-03 2.21 6.7 T 7 -105.4994665 0.209093E-08 0.158E-03 2.22 6.8 T 8 -105.4994665 -0.373144E-07 0.677E-04 2.21 15.9 T 9 -105.4994666 -0.109760E-07 0.315E-04 2.21 34.2 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -104.0445619 Eh change -0.6252800E-04 Eh gradient norm : 0.0047710 Eh/α predicted -0.7183056E-04 ( 14.88%) displ. norm : 0.2143127 α lambda -0.7738850E-04 maximum displ.: 0.1243388 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -105.4996009 -0.105500E+03 0.278E-02 2.21 0.0 T 2 -105.4995999 0.983257E-06 0.305E-02 2.21 1.0 T 3 -105.4996016 -0.172368E-05 0.157E-02 2.21 1.0 T 4 -105.4996018 -0.198710E-06 0.541E-03 2.21 2.0 T 5 -105.4996020 -0.157809E-06 0.273E-03 2.21 3.9 T 6 -105.4996020 -0.358919E-07 0.529E-04 2.21 20.4 T 7 -105.4996020 0.783245E-09 0.645E-04 2.21 16.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.043 sec * total energy : -104.0446277 Eh change -0.6578402E-04 Eh gradient norm : 0.0024019 Eh/α predicted -0.4047217E-04 ( -38.48%) displ. norm : 0.2894043 α lambda -0.1033490E-03 maximum displ.: 0.1714445 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -105.5010422 -0.105501E+03 0.354E-02 2.21 0.0 T 2 -105.5010396 0.260192E-05 0.401E-02 2.22 1.0 T 3 -105.5010439 -0.432947E-05 0.202E-02 2.21 1.0 T 4 -105.5010441 -0.223696E-06 0.137E-02 2.21 1.0 T 5 -105.5010448 -0.691258E-06 0.450E-03 2.22 2.4 T 6 -105.5010449 -0.102365E-06 0.643E-04 2.22 16.8 T 7 -105.5010449 0.218220E-08 0.626E-04 2.22 17.2 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.043 sec * total energy : -104.0447023 Eh change -0.7460336E-04 Eh gradient norm : 0.0024891 Eh/α predicted -0.5600482E-04 ( -24.93%) displ. norm : 0.3434399 α lambda -0.7923098E-04 maximum displ.: 0.2067993 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -105.4995970 -0.105500E+03 0.417E-02 2.21 0.0 T 2 -105.4995965 0.490980E-06 0.381E-02 2.22 1.0 T 3 -105.4995980 -0.153134E-05 0.294E-02 2.21 1.0 T 4 -105.4995992 -0.117625E-05 0.646E-03 2.21 1.7 T 5 -105.4995997 -0.487096E-06 0.418E-03 2.22 2.6 T 6 -105.4995999 -0.195578E-06 0.106E-03 2.22 10.1 T 7 -105.4995999 -0.273212E-08 0.987E-04 2.22 10.9 T 8 -105.4995999 -0.464206E-08 0.356E-04 2.22 30.3 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.043 sec * total energy : -104.0447574 Eh change -0.5509555E-04 Eh gradient norm : 0.0029226 Eh/α predicted -0.4429038E-04 ( -19.61%) displ. norm : 0.2547934 α lambda -0.5323426E-04 maximum displ.: 0.1525269 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -105.4993368 -0.105499E+03 0.351E-02 2.21 0.0 T 2 -105.4993315 0.534772E-05 0.547E-02 2.21 1.0 T 3 -105.4993396 -0.811937E-05 0.144E-02 2.21 1.0 T 4 -105.4993391 0.448567E-06 0.918E-03 2.21 1.2 T 5 -105.4993398 -0.611206E-06 0.266E-03 2.21 4.1 T 6 -105.4993398 -0.673770E-07 0.617E-04 2.21 17.5 T 7 -105.4993398 0.265814E-09 0.758E-04 2.21 14.2 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.043 sec * total energy : -104.0447989 Eh change -0.4152596E-04 Eh gradient norm : 0.0018621 Eh/α predicted -0.2834588E-04 ( -31.74%) displ. norm : 0.4139847 α lambda -0.5139778E-04 maximum displ.: 0.2445442 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -105.4998594 -0.105500E+03 0.629E-02 2.21 0.0 T 2 -105.4998388 0.205772E-04 0.107E-01 2.21 1.0 T 3 -105.4998685 -0.296925E-04 0.228E-02 2.21 1.0 T 4 -105.4998661 0.233879E-05 0.202E-02 2.21 1.0 T 5 -105.4998688 -0.269971E-05 0.308E-03 2.21 3.5 T 6 -105.4998691 -0.205332E-06 0.123E-03 2.21 8.8 T 7 -105.4998691 -0.429554E-08 0.116E-03 2.21 9.3 T 8 -105.4998691 -0.242026E-08 0.379E-04 2.21 28.4 T 9 -105.4998691 -0.243755E-08 0.231E-04 2.21 46.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.043 sec * total energy : -104.0448432 Eh change -0.4432977E-04 Eh gradient norm : 0.0022275 Eh/α predicted -0.2765819E-04 ( -37.61%) displ. norm : 0.1754830 α lambda -0.3034789E-04 maximum displ.: 0.1017244 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -105.4987066 -0.105499E+03 0.224E-02 2.21 0.0 T 2 -105.4987049 0.174203E-05 0.263E-02 2.21 1.0 T 3 -105.4987073 -0.237592E-05 0.136E-02 2.21 1.0 T 4 -105.4987074 -0.108956E-06 0.794E-03 2.21 1.4 T 5 -105.4987077 -0.317816E-06 0.163E-03 2.21 6.6 T 6 -105.4987077 -0.277572E-07 0.465E-04 2.21 23.2 T 7 -105.4987077 -0.152259E-08 0.420E-04 2.21 25.7 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.043 sec * total energy : -104.0448606 Eh change -0.1735033E-04 Eh gradient norm : 0.0022726 Eh/α predicted -0.1564395E-04 ( -9.83%) displ. norm : 0.1095074 α lambda -0.2826259E-04 maximum displ.: 0.0536169 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -105.4995840 -0.105500E+03 0.136E-02 2.21 0.0 T 2 -105.4995829 0.110230E-05 0.146E-02 2.21 1.0 T 3 -105.4995843 -0.136326E-05 0.799E-03 2.21 1.4 T 4 -105.4995846 -0.263536E-06 0.498E-03 2.21 2.2 T 5 -105.4995847 -0.930252E-07 0.152E-03 2.21 7.1 T 6 -105.4995847 -0.210548E-07 0.480E-04 2.21 22.5 T 7 -105.4995847 -0.287663E-08 0.380E-04 2.21 28.3 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.043 sec * total energy : -104.0448822 Eh change -0.2160394E-04 Eh gradient norm : 0.0013530 Eh/α predicted -0.1430407E-04 ( -33.79%) displ. norm : 0.2181342 α lambda -0.2782645E-04 maximum displ.: 0.0972870 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -105.5001018 -0.105500E+03 0.271E-02 2.21 0.0 T 2 -105.5000890 0.128292E-04 0.259E-02 2.21 1.0 T 3 -105.5000967 -0.766202E-05 0.249E-02 2.21 1.0 T 4 -105.5000940 0.261355E-05 0.142E-02 2.21 1.0 T 5 -105.5001063 -0.122616E-04 0.316E-03 2.21 3.4 T 6 -105.5001064 -0.105860E-06 0.111E-03 2.21 9.7 T 7 -105.5001064 -0.448090E-08 0.580E-04 2.21 18.6 T 8 -105.5001064 -0.290808E-08 0.231E-04 2.21 46.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.043 sec * total energy : -104.0449010 Eh change -0.1875327E-04 Eh gradient norm : 0.0017020 Eh/α predicted -0.1421091E-04 ( -24.22%) displ. norm : 0.0300399 α lambda -0.7260418E-05 maximum displ.: 0.0121992 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -105.5001843 -0.105500E+03 0.768E-03 2.21 0.0 T 2 -105.5001839 0.340498E-06 0.124E-02 2.21 1.0 T 3 -105.5001844 -0.499589E-06 0.285E-03 2.21 3.8 T 4 -105.5001844 0.170386E-07 0.201E-03 2.21 5.4 T 5 -105.5001844 -0.244183E-07 0.314E-04 2.21 34.3 T 6 -105.5001844 -0.228405E-08 0.173E-04 2.21 62.4 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.043 sec * total energy : -104.0449089 Eh change -0.7991968E-05 Eh gradient norm : 0.0009061 Eh/α predicted -0.3634312E-05 ( -54.53%) displ. norm : 0.0792717 α lambda -0.1349558E-04 maximum displ.: 0.0321212 α in ANC's #7, #1, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -105.4999638 -0.105500E+03 0.144E-02 2.21 0.0 T 2 -105.4999632 0.604262E-06 0.194E-02 2.21 1.0 T 3 -105.4999641 -0.948330E-06 0.698E-03 2.21 1.5 T 4 -105.4999641 0.426283E-07 0.496E-03 2.21 2.2 T 5 -105.4999642 -0.106054E-06 0.707E-04 2.21 15.2 T 6 -105.4999642 -0.776460E-08 0.298E-04 2.21 36.1 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.043 sec * total energy : -104.0449176 Eh change -0.8653760E-05 Eh gradient norm : 0.0013611 Eh/α predicted -0.6769769E-05 ( -21.77%) displ. norm : 0.0681192 α lambda -0.7154461E-05 maximum displ.: 0.0359408 α in ANC's #7, #2, #5, ... * RMSD in coord.: 0.4923535 α energy gain -0.1262940E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9301038291474443E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010071 0.010111 0.010114 0.010223 0.010488 0.010589 0.010741 0.010814 0.010932 0.011071 0.011584 Highest eigenvalues 1.526499 1.530846 1.919938 1.919979 1.928029 2.244393 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -105.4999268 -0.105500E+03 0.996E-03 2.22 0.0 T 2 -105.4999264 0.450454E-06 0.742E-03 2.22 1.5 T 3 -105.4999248 0.154953E-05 0.106E-02 2.22 1.0 T 4 -105.4999268 -0.194661E-05 0.324E-03 2.22 3.3 T 5 -105.4999270 -0.233366E-06 0.488E-04 2.22 22.1 T 6 -105.4999270 -0.131544E-08 0.225E-04 2.22 47.8 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.043 sec * total energy : -104.0449243 Eh change -0.6677027E-05 Eh gradient norm : 0.0010992 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0242872 α lambda -0.1127409E-05 maximum displ.: 0.0097677 α in ANC's #6, #3, #14, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -105.5002645 -0.105500E+03 0.535E-03 2.22 0.0 T 2 -105.5002646 -0.385245E-07 0.306E-03 2.22 3.5 T 3 -105.5002644 0.207763E-06 0.308E-03 2.22 3.5 T 4 -105.5002646 -0.191618E-06 0.138E-03 2.22 7.8 T 5 -105.5002646 -0.377509E-07 0.939E-04 2.22 11.5 T 6 -105.5002646 -0.838320E-08 0.129E-04 2.22 83.4 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.043 sec * total energy : -104.0449279 Eh change -0.3658075E-05 Eh gradient norm : 0.0007526 Eh/α predicted -0.2903029E-05 ( -20.64%) displ. norm : 0.0504953 α lambda -0.8548946E-05 maximum displ.: 0.0224988 α in ANC's #6, #14, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0179091 Eh -11.2381 kcal/mol total RMSD : 0.9293907 a0 0.4918 Å total power (kW/mol): -1.0686446 (step) -8.1371 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.779 sec optimizer setup ... 0 min, 0.001 sec ( 0.024%) model hessian ... 0 min, 0.628 sec ( 10.871%) ANC generation ... 0 min, 0.022 sec ( 0.386%) coordinate transformation ... 0 min, 0.002 sec ( 0.032%) single point calculation ... 0 min, 5.074 sec ( 87.814%) optimization log ... 0 min, 0.018 sec ( 0.320%) hessian update ... 0 min, 0.002 sec ( 0.042%) rational function ... 0 min, 0.017 sec ( 0.302%) ================ final structure: ================ 86 xtb: 6.5.1 (b24c23e) N -3.91507448674612 -3.27065934194269 2.44661306628965 C -4.04474940892081 -3.96783944084218 1.18072476760294 C -3.24814002148524 -5.27045494173997 1.22810154115913 N -3.67123133112168 -6.01218139069853 2.41147959139169 C -4.80676892362449 -6.88737909443167 2.13015328785000 C -5.71129435555196 -6.86785286921429 3.36893691728197 N -5.97987562290860 -5.48798240245783 3.70697548598690 Mo -4.27040088456085 -4.46800947308619 3.99070219432566 N -2.49679090569495 -5.03784537067028 4.74636185858024 C -1.69370020803250 -5.80090303797712 3.80631458453870 C -2.57176825071673 -6.75548061649403 3.00748551912488 H -0.92425085551536 -6.40633470942715 4.30450084458206 H -1.15453765326500 -5.12799754860608 3.11307012914395 H -2.98646760979573 -7.49835842693851 3.69632897187600 H -1.97955299169564 -7.28606360402604 2.24233188608575 H -6.61781546559352 -7.45145833294323 3.17131720188054 H -5.19274539401635 -7.37631443283971 4.20002209639906 H -5.37343590758983 -6.48257768047643 1.28814817071560 H -4.47919605026151 -7.90542526257055 1.87032644983751 H -3.68666390898194 -3.37533223738298 0.33257201674151 H -5.10589168045453 -4.19939917868602 0.98109998053463 H -2.18841303762856 -5.01654959498978 1.31901140074834 H -3.38134294081671 -5.86206199385064 0.30917884390564 C -1.44696688414252 0.34101680090595 0.87149181455986 C -1.29110098181246 -0.56118892797061 1.83015967057561 C -0.33495207301068 -0.34254589859057 2.96552586633576 C -1.99901079929342 -1.88801147591500 1.80429338737787 C -3.47639932999624 -1.88979448958975 2.32465326430382 C -4.39261122183258 -1.06924695086212 1.39670019432863 C -3.50714911816059 -1.21914099536949 3.69581987675293 C -6.98254301198220 -5.39751481253851 6.71364273089863 C -8.08135477220763 -5.13831380804909 6.01974867508511 C -9.19877342558747 -4.30496393943289 6.57644046804059 C -8.29745681937881 -5.68405329623721 4.63498309113740 C -7.35607128090098 -5.06419638019833 3.55009012639881 C -7.93347767935752 -5.44756445432408 2.16385195923115 C -7.42573453182651 -3.53506572461095 3.62580995873700 C -2.57813039475816 -6.51462106011480 8.88211626680757 C -2.48090005516175 -6.57575416171572 7.56200073193841 C -3.49853508071431 -7.28153121893218 6.72128591159455 C -1.34191867217117 -5.94957746196665 6.81372492825475 C -1.74166662427697 -4.70276930809700 5.94918696422006 C -0.43907532993298 -3.95826147889254 5.57217502370167 C -2.53789730214977 -3.77860383671741 6.86918535931038 H -0.93082195382382 1.28679318879659 0.89183345781518 H -2.09251230589182 0.17453709400074 0.02585296892884 H -0.81671442727260 -0.52303956303855 3.92356968847352 H 0.06092909549703 0.67009939509306 2.95356138151107 H 0.50009566931411 -1.03931465384961 2.87871125664387 H -1.45610729478859 -2.59877519302079 2.43473658019764 H -1.99013421345175 -2.26364144537675 0.77846310990399 H -4.12554015134277 -0.01791278680621 1.45238175359634 H -5.42401820750107 -1.18229576817985 1.72584455408837 H -4.32434168422908 -1.38200603175692 0.35755623861711 H -4.52246012288990 -1.20249895603080 4.08147048002656 H -2.89299637751505 -1.78051105382547 4.39666135427418 H -3.14595254933590 -0.19679081284761 3.61840067059820 H -6.18850917867634 -6.00203150506284 6.30727176354253 H -6.82358593980638 -5.00085183659860 7.70351455900269 H -10.10044869941000 -4.91074622845213 6.67248572627078 H -9.42753624920438 -3.47549740912639 5.90885714515144 H -8.94243304739494 -3.90843883075262 7.55606905201890 H -8.13467980905014 -6.76482221207265 4.64495194121076 H -9.33046184739710 -5.50382925293360 4.33364996654293 H -8.02893710288641 -6.52243599605677 2.03114967188300 H -7.29475005700483 -5.05053645232074 1.37654171536366 H -8.92317989574867 -5.01228744643952 2.04636092493520 H -8.42241889480586 -3.18594305627114 3.36131082756868 H -7.19082727849120 -3.19215372664314 4.62626797579901 H -6.69563901604176 -3.10619083273706 2.93799750797176 H -3.39726926012586 -6.96930331799788 9.41453307681510 H -1.84562889634059 -6.00617061633101 9.48632982175937 H -3.89716306245003 -6.56850781312702 5.98597833509277 H -3.03505284116166 -8.11025249992811 6.18338764629692 H -4.31148688068349 -7.67133805737295 7.32987008278243 H -0.58777856953420 -5.61493587347489 7.52781964808724 H -0.87678832825496 -6.71169572246667 6.18340909881803 H 0.30092776454936 -4.62372877399801 5.13267559667476 H -0.00054609226457 -3.49990602175641 6.45489615974199 H -0.67527445656593 -3.17205894085312 4.85688802302609 H -3.49828472957973 -4.22037948075305 7.11803906717301 H -1.98348870001213 -3.61552911751773 7.79102749593594 H -2.72032042127573 -2.82049481376686 6.39344139422397 N -4.84506923992450 -3.35743581338805 5.21299921517665 N -5.20788125440249 -2.56576029260314 6.07775978709145 H -6.18652920921516 -2.62662861085121 6.36349920319292 Bond Distances (Angstroems) --------------------------- N1-C2=1.4510 N1-Mo8=1.9860 N1-C28=1.4540 C2-N1=1.4510 C2-C3=1.5276 C2-Mo8=2.8631 C2-H20=1.0948 C2-H21=1.1043 C3-C2=1.5276 C3-N4=1.4593 C3-H22=1.0935 C3-H23=1.1010 N4-C3=1.4593 N4-C5=1.4610 N4-Mo8=2.2885 N4-C11=1.4548 C5-N4=1.4610 C5-C6=1.5340 C5-H18=1.0927 C5-H19=1.1006 C6-C5=1.5340 C6-N7=1.4458 C6-Mo8=2.8674 C6-H16=1.0961 C6-H17=1.1037 N7-C6=1.4458 N7-Mo8=2.0108 N7-C35=1.4485 Mo8-N1=1.9860 Mo8-C2=2.8631 Mo8-N4=2.2885 Mo8-C6=2.8674 Mo8-N7=2.0108 Mo8-N9=2.0103 Mo8-N84=1.7486 N9-Mo8=2.0103 N9-C10=1.4529 N9-C42=1.4592 C10-N9=1.4529 C10-C11=1.5233 C10-H12=1.0985 C10-H13=1.1064 C11-N4=1.4548 C11-C10=1.5233 C11-H14=1.0947 C11-H15=1.1035 H12-C10=1.0985 H13-C10=1.1064 H14-C11=1.0947 H15-C11=1.1035 H16-C6=1.0961 H17-C6=1.1037 H18-C5=1.0927 H19-C5=1.1006 H20-C2=1.0948 H21-C2=1.1043 H22-C3=1.0935 H23-C3=1.1010 C24-C25=1.3256 C24-H45=1.0776 C24-H46=1.0768 C25-C24=1.3256 C25-C26=1.5004 C25-C27=1.5041 C26-C25=1.5004 C26-H47=1.0874 C26-H48=1.0873 C26-H49=1.0910 C27-C25=1.5041 C27-C28=1.5664 C27-H50=1.0943 C27-H51=1.0925 C28-N1=1.4540 C28-C27=1.5664 C28-C29=1.5407 C28-C30=1.5267 C29-C28=1.5407 C29-H52=1.0862 C29-H53=1.0885 C29-H54=1.0873 C30-C28=1.5267 C30-H55=1.0862 C30-H56=1.0879 C30-H57=1.0870 C31-C32=1.3252 C31-H58=1.0775 C31-H59=1.0782 C32-C31=1.3252 C32-C33=1.5010 C32-C34=1.5040 C33-C32=1.5010 C33-H60=1.0905 C33-H61=1.0890 C33-H62=1.0875 C34-C32=1.5040 C34-C35=1.5644 C34-H63=1.0930 C34-H64=1.0910 C35-N7=1.4485 C35-C34=1.5644 C35-C36=1.5498 C35-C37=1.5326 C36-C35=1.5498 C36-H65=1.0872 C36-H66=1.0888 C36-H67=1.0876 C37-C35=1.5326 C37-H68=1.0887 C37-H69=1.0834 C37-H70=1.0909 C38-C39=1.3251 C38-H71=1.0776 C38-H72=1.0771 C39-C38=1.3251 C39-C40=1.4968 C39-C41=1.4998 C40-C39=1.4968 C40-H73=1.0991 C40-H74=1.0913 C40-H75=1.0878 C41-C39=1.4998 C41-C42=1.5690 C41-H76=1.0912 C41-H77=1.0929 C42-N9=1.4592 C42-C41=1.5690 C42-C43=1.5470 C42-C44=1.5279 C43-C42=1.5470 C43-H78=1.0879 C43-H79=1.0870 C43-H80=1.0888 C44-C42=1.5279 C44-H81=1.0860 C44-H82=1.0880 C44-H83=1.0852 H45-C24=1.0776 H46-C24=1.0768 H47-C26=1.0874 H48-C26=1.0873 H49-C26=1.0910 H50-C27=1.0943 H51-C27=1.0925 H52-C29=1.0862 H53-C29=1.0885 H54-C29=1.0873 H55-C30=1.0862 H56-C30=1.0879 H57-C30=1.0870 H58-C31=1.0775 H59-C31=1.0782 H60-C33=1.0905 H61-C33=1.0890 H62-C33=1.0875 H63-C34=1.0930 H64-C34=1.0910 H65-C36=1.0872 H66-C36=1.0888 H67-C36=1.0876 H68-C37=1.0887 H69-C37=1.0834 H70-C37=1.0909 H71-C38=1.0776 H72-C38=1.0771 H73-C40=1.0991 H74-C40=1.0913 H75-C40=1.0878 H76-C41=1.0912 H77-C41=1.0929 H78-C43=1.0879 H79-C43=1.0870 H80-C43=1.0888 H81-C44=1.0860 H82-C44=1.0880 H83-C44=1.0852 N84-Mo8=1.7486 N84-N85=1.2273 N85-N84=1.2273 N85-H86=1.0213 H86-N85=1.0213 C H Rav=1.0901 sigma=0.0070 Rmin=1.0768 Rmax=1.1064 51 C C Rav=1.4996 sigma=0.0744 Rmin=1.3251 Rmax=1.5690 21 N H Rav=1.0213 sigma=0.0000 Rmin=1.0213 Rmax=1.0213 1 N C Rav=1.4541 sigma=0.0049 Rmin=1.4458 Rmax=1.4610 9 N N Rav=1.2273 sigma=0.0000 Rmin=1.2273 Rmax=1.2273 1 Mo C Rav=2.8652 sigma=0.0022 Rmin=2.8631 Rmax=2.8674 2 Mo N Rav=2.0088 sigma=0.1712 Rmin=1.7486 Rmax=2.2885 5 selected bond angles (degree) -------------------- Mo8-N1-C2=111.88 C28-N1-C2=114.21 C28-N1-Mo8=133.77 C3-C2-N1=109.64 Mo8-C2-N1= 40.07 Mo8-C2-C3= 82.05 H20-C2-N1=112.74 H20-C2-C3=108.36 H20-C2-Mo8=151.72 H21-C2-N1=110.14 H21-C2-C3=109.14 H21-C2-Mo8= 93.73 H21-C2-H20=106.72 N4-C3-C2=107.90 H22-C3-C2=108.06 H22-C3-N4=109.36 H23-C3-C2=111.67 H23-C3-N4=111.63 H23-C3-H22=108.14 C5-N4-C3=111.94 Mo8-N4-C3=107.01 Mo8-N4-C5=109.49 C11-N4-C3=111.89 C11-N4-C5=111.11 C11-N4-Mo8=105.06 C6-C5-N4=107.17 H18-C5-N4=109.24 H18-C5-C6=108.17 H19-C5-N4=111.61 H19-C5-C6=112.21 H19-C5-H18=108.37 N7-C6-C5=108.09 Mo8-C6-C5= 83.65 Mo8-C6-N7= 40.88 H16-C6-C5=109.59 H16-C6-N7=113.37 H16-C6-Mo8=154.20 H17-C6-C5=108.98 H17-C6-N7=110.54 H17-C6-Mo8= 89.21 H17-C6-H16=106.20 Mo8-N7-C6=111.05 C35-N7-C6=115.49 C35-N7-Mo8=132.42 C2-Mo8-N1= 28.05 N4-Mo8-N1= 79.83 N4-Mo8-C2= 54.55 C6-Mo8-N1=115.21 C6-Mo8-C2= 88.45 C6-Mo8-N4= 54.35 N7-Mo8-N1=110.38 N7-Mo8-C2= 90.98 N7-Mo8-N4= 77.46 N7-Mo8-C6= 28.07 N9-Mo8-N1=107.78 N9-Mo8-C2=110.42 N9-Mo8-N4= 80.63 N9-Mo8-C6=106.71 N9-Mo8-N7=131.25 N84-Mo8-N1=102.67 N84-Mo8-C2=126.94 N84-Mo8-N4=175.52 N84-Mo8-C6=121.20 N84-Mo8-N7= 98.13 N84-Mo8-N9=101.96 C10-N9-Mo8=113.16 C42-N9-Mo8=134.53 C42-N9-C10=111.59 C11-C10-N9=110.48 H12-C10-N9=112.53 H12-C10-C11=107.23 H13-C10-N9=110.82 H13-C10-C11=109.48 H13-C10-H12=106.14 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=310.72 C3-C2-N1-C28=127.03 Mo8-C2-N1-C28=176.31 H20-C2-N1-Mo8=189.91 H20-C2-N1-C28= 6.22 H21-C2-N1-Mo8= 70.83 H21-C2-N1-C28=247.14 N4-C3-C2-N1= 52.90 N4-C3-C2-Mo8= 23.39 N4-C3-C2-H20=176.33 N4-C3-C2-H21=292.18 H22-C3-C2-N1=294.75 H22-C3-C2-Mo8=265.24 H22-C3-C2-H20= 58.18 H22-C3-C2-H21=174.03 H23-C3-C2-N1=175.93 H23-C3-C2-Mo8=146.42 H23-C3-C2-H20=299.36 H23-C3-C2-H21= 55.22 C5-N4-C3-C2= 89.01 C5-N4-C3-H22=206.31 C5-N4-C3-H23=325.95 Mo8-N4-C3-C2=329.05 Mo8-N4-C3-H22= 86.36 Mo8-N4-C3-H23=205.99 C11-N4-C3-C2=214.48 C11-N4-C3-H22=331.79 C11-N4-C3-H23= 91.42 C6-C5-N4-C3=216.86 C6-C5-N4-Mo8=335.36 C6-C5-N4-C11= 90.96 H18-C5-N4-C3=333.83 H18-C5-N4-Mo8= 92.32 H18-C5-N4-C11=207.93 H19-C5-N4-C3= 93.64 H19-C5-N4-Mo8=212.14 H19-C5-N4-C11=327.74 N7-C6-C5-N4= 51.61 N7-C6-C5-H18=293.94 N7-C6-C5-H19=174.46 Mo8-C6-C5-N4= 18.40 Mo8-C6-C5-H18=260.73 Mo8-C6-C5-H19=141.25 H16-C6-C5-N4=175.61 H16-C6-C5-H18= 57.94 H16-C6-C5-H19=298.46 H17-C6-C5-N4=291.43 H17-C6-C5-H18=173.77 H17-C6-C5-H19= 54.28 Mo8-N7-C6-C5=303.71 Mo8-N7-C6-H16=182.02 Mo8-N7-C6-H17= 62.91 C35-N7-C6-C5=113.55 C35-N7-C6-Mo8=169.84 C35-N7-C6-H16=351.86 C35-N7-C6-H17=232.74 C2-Mo8-N1-C28=184.66 N4-Mo8-N1-C2= 23.59 N4-Mo8-N1-C28=208.26 C6-Mo8-N1-C2=341.23 C6-Mo8-N1-C28=165.89 N7-Mo8-N1-C2=311.16 N7-Mo8-N1-C28=135.83 N9-Mo8-N1-C2=100.22 N9-Mo8-N1-C28=284.89 N84-Mo8-N1-C2=207.39 N84-Mo8-N1-C28= 32.05 N1-Mo8-N4-C3= 5.34 N1-Mo8-N4-C5=243.82 N1-Mo8-N4-C11=124.42 C2-Mo8-N4-C3= 18.70 C2-Mo8-N4-C5=257.18 C2-Mo8-N4-C11=137.78 C6-Mo8-N4-C3=136.72 C6-Mo8-N4-C5= 15.20 C6-Mo8-N4-C11=255.80 N7-Mo8-N4-C3=119.06 N7-Mo8-N4-C5=357.54 N7-Mo8-N4-C11=238.14 N9-Mo8-N4-C3=255.22 N9-Mo8-N4-C5=133.70 N9-Mo8-N4-C11= 14.30 N84-Mo8-N4-C3=129.64 N84-Mo8-N4-C5= 8.12 N84-Mo8-N4-C11=248.72 N1-Mo8-N7-C6=105.60 N1-Mo8-N7-C35=298.06 C2-Mo8-N7-C6= 84.86 C2-Mo8-N7-C35=277.32 N4-Mo8-N7-C6= 31.60 N4-Mo8-N7-C35=224.06 C6-Mo8-N7-C35=192.46 N9-Mo8-N7-C6=326.23 N9-Mo8-N7-C35=158.69 N84-Mo8-N7-C6=212.43 N84-Mo8-N7-C35= 44.89 C10-N9-Mo8-N1=297.58 C10-N9-Mo8-C2=327.18 C10-N9-Mo8-N4= 13.65 C10-N9-Mo8-C6= 61.87 C10-N9-Mo8-N7= 77.71 C10-N9-Mo8-N84=189.92 C42-N9-Mo8-N1=106.76 C42-N9-Mo8-C2=136.36 C42-N9-Mo8-N4=182.82 C42-N9-Mo8-C6=231.04 C42-N9-Mo8-N7=246.89 C42-N9-Mo8-N84=359.10 C11-C10-N9-Mo8=320.61 C11-C10-N9-C42=148.88 H12-C10-N9-Mo8=200.79 H12-C10-N9-C42= 29.07 H13-C10-N9-Mo8= 82.12 H13-C10-N9-C42=270.40 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 194 : : # atomic orbitals 193 : : # shells 121 : : # electrons 196 : : 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 -105.5002646 -0.105500E+03 0.978E-05 2.22 0.0 T 2 -105.5002646 0.876554E-09 0.190E-04 2.22 56.7 T 3 -105.5002646 -0.124653E-08 0.440E-05 2.22 244.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6733328 -18.3223 ... ... ... ... 92 2.0000 -0.3799815 -10.3398 93 2.0000 -0.3760876 -10.2339 94 2.0000 -0.3392758 -9.2322 95 2.0000 -0.3299806 -8.9792 96 2.0000 -0.3206828 -8.7262 97 2.0000 -0.2997870 -8.1576 98 2.0000 -0.2856055 -7.7717 (HOMO) 99 -0.2041517 -5.5553 (LUMO) 100 -0.1990411 -5.4162 101 -0.1898196 -5.1653 102 -0.1886776 -5.1342 103 -0.1875800 -5.1043 ... ... ... 193 1.8428522 50.1466 ------------------------------------------------------------- HL-Gap 0.0814537 Eh 2.2165 eV Fermi-level -0.2448786 Eh -6.6635 eV SCC (total) 0 d, 0 h, 0 min, 0.080 sec SCC setup ... 0 min, 0.002 sec ( 2.734%) Dispersion ... 0 min, 0.001 sec ( 1.363%) classical contributions ... 0 min, 0.000 sec ( 0.277%) integral evaluation ... 0 min, 0.009 sec ( 10.741%) iterations ... 0 min, 0.024 sec ( 30.115%) molecular gradient ... 0 min, 0.043 sec ( 53.401%) printout ... 0 min, 0.001 sec ( 1.325%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -104.044927932985 Eh :: :: total w/o Gsasa/hb -104.016577965344 Eh :: :: gradient norm 0.000752740842 Eh/a0 :: :: HOMO-LUMO gap 2.216468206251 eV :: ::.................................................:: :: SCC energy -105.500264599955 Eh :: :: -> isotropic ES 0.082988490469 Eh :: :: -> anisotropic ES 0.035240802625 Eh :: :: -> anisotropic XC 0.072844270810 Eh :: :: -> dispersion -0.116986587726 Eh :: :: -> Gsolv -0.031981394918 Eh :: :: -> Gelec -0.003631427277 Eh :: :: -> Gsasa -0.032873847513 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.448874144919 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00075 estimated CPU time 21.19 min estimated wall time 2.65 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 5.37 11.95 23.29 31.88 39.14 40.17 eigval : 44.26 59.64 65.23 75.27 90.50 99.82 eigval : 111.69 114.29 115.53 125.48 131.01 147.55 eigval : 156.44 165.67 172.14 176.73 180.76 186.77 eigval : 197.13 199.35 202.60 210.32 223.52 225.89 eigval : 237.65 239.05 242.42 248.02 248.98 260.22 eigval : 275.97 280.47 297.05 303.15 309.04 325.30 eigval : 331.37 336.97 343.73 363.27 367.30 372.00 eigval : 376.58 381.18 388.46 401.67 408.16 409.75 eigval : 420.54 423.42 435.12 439.42 445.45 455.22 eigval : 461.22 462.92 467.93 472.07 500.51 513.38 eigval : 519.41 538.00 551.04 552.83 558.81 572.61 eigval : 587.75 596.02 675.40 684.11 695.93 697.49 eigval : 775.26 792.18 799.72 812.98 855.62 861.75 eigval : 870.99 874.72 881.19 883.45 885.55 886.71 eigval : 891.59 906.74 912.00 913.60 928.12 942.76 eigval : 944.68 945.63 950.97 957.73 963.09 966.62 eigval : 974.29 977.24 980.42 989.05 992.24 996.80 eigval : 1001.48 1006.86 1009.64 1025.54 1028.80 1036.45 eigval : 1038.59 1042.82 1044.05 1046.28 1053.29 1057.54 eigval : 1069.93 1085.12 1095.61 1104.32 1116.96 1132.70 eigval : 1137.19 1143.90 1145.47 1146.57 1155.49 1156.35 eigval : 1171.27 1176.15 1178.53 1198.90 1212.90 1221.24 eigval : 1229.49 1239.55 1245.31 1247.60 1255.55 1260.40 eigval : 1263.64 1273.47 1287.57 1288.79 1302.98 1304.71 eigval : 1308.15 1317.87 1318.64 1330.63 1337.43 1341.27 eigval : 1351.05 1378.92 1383.79 1386.39 1391.06 1393.58 eigval : 1393.92 1400.91 1402.25 1407.75 1412.60 1419.18 eigval : 1421.55 1454.68 1459.45 1463.23 1465.25 1466.28 eigval : 1467.35 1468.83 1471.22 1473.27 1474.80 1477.93 eigval : 1479.50 1481.10 1483.29 1485.55 1487.48 1488.26 eigval : 1489.81 1490.26 1494.26 1498.54 1500.64 1501.51 eigval : 1505.22 1509.34 1515.34 1520.79 1716.40 1716.79 eigval : 1721.37 1727.40 2761.40 2793.98 2805.75 2832.75 eigval : 2856.67 2861.06 2876.15 2886.57 2916.09 2928.16 eigval : 2944.02 2947.46 2948.89 2955.56 2958.23 2961.23 eigval : 2970.19 2980.78 2981.44 2984.16 2986.96 2987.94 eigval : 2992.46 3006.39 3009.53 3014.35 3016.23 3017.66 eigval : 3018.50 3020.01 3021.14 3021.43 3026.33 3030.10 eigval : 3031.62 3033.32 3034.41 3034.59 3036.03 3037.68 eigval : 3046.50 3046.84 3049.02 3060.85 3080.14 3089.99 eigval : 3094.30 3096.08 3114.21 3114.43 3117.54 3143.50 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6733328 -18.3223 ... ... ... ... 86 2.0000 -0.4125644 -11.2264 87 2.0000 -0.3972504 -10.8097 88 2.0000 -0.3901553 -10.6167 89 2.0000 -0.3867527 -10.5241 90 2.0000 -0.3862889 -10.5115 91 2.0000 -0.3810673 -10.3694 92 2.0000 -0.3799816 -10.3398 93 2.0000 -0.3760877 -10.2339 94 2.0000 -0.3392758 -9.2322 95 2.0000 -0.3299806 -8.9792 96 2.0000 -0.3206828 -8.7262 97 2.0000 -0.2997870 -8.1576 98 2.0000 -0.2856055 -7.7717 (HOMO) 99 -0.2041518 -5.5553 (LUMO) 100 -0.1990411 -5.4162 101 -0.1898196 -5.1653 102 -0.1886776 -5.1342 103 -0.1875801 -5.1043 104 -0.1683501 -4.5810 105 -0.1352872 -3.6814 106 -0.0346777 -0.9436 107 -0.0096106 -0.2615 108 0.0334303 0.9097 109 0.0387932 1.0556 ... ... ... 193 1.8428522 50.1466 ------------------------------------------------------------- HL-Gap 0.0814537 Eh 2.2165 eV Fermi-level -0.2448787 Eh -6.6635 eV # Z covCN q C6AA α(0) 1 7 N 2.678 -0.275 27.098 7.731 2 6 C 3.929 0.031 19.990 6.354 3 6 C 3.810 0.007 20.447 6.437 4 7 N 3.504 -0.105 23.299 7.169 5 6 C 3.796 0.004 20.521 6.450 6 6 C 3.923 0.035 19.923 6.344 7 7 N 2.676 -0.302 27.781 7.828 8 42 Mo 4.952 0.372 372.250 39.683 9 7 N 2.672 -0.294 27.575 7.799 10 6 C 3.891 0.037 19.906 6.343 11 6 C 3.830 0.011 20.370 6.422 12 1 H 0.923 0.021 2.711 2.575 13 1 H 0.922 0.018 2.766 2.601 14 1 H 0.924 0.053 2.288 2.366 15 1 H 0.923 0.021 2.719 2.579 16 1 H 0.924 0.024 2.674 2.557 17 1 H 0.923 0.025 2.657 2.549 18 1 H 0.924 0.052 2.292 2.368 19 1 H 0.923 0.023 2.684 2.562 20 1 H 0.924 0.028 2.620 2.531 21 1 H 0.923 0.027 2.625 2.534 22 1 H 0.924 0.052 2.289 2.366 23 1 H 0.923 0.024 2.676 2.558 24 6 C 2.844 -0.112 30.837 9.101 25 6 C 2.935 0.018 27.617 8.619 26 6 C 3.759 -0.111 22.681 6.790 27 6 C 3.810 -0.069 21.810 6.648 28 6 C 3.854 0.096 18.972 6.195 29 6 C 3.757 -0.110 22.656 6.786 30 6 C 3.765 -0.120 22.848 6.813 31 6 C 2.844 -0.102 30.576 9.062 32 6 C 2.935 0.018 27.610 8.618 33 6 C 3.758 -0.110 22.659 6.786 34 6 C 3.810 -0.075 21.924 6.665 35 6 C 3.852 0.098 18.929 6.188 36 6 C 3.759 -0.106 22.577 6.774 37 6 C 3.766 -0.113 22.697 6.790 38 6 C 2.844 -0.113 30.846 9.102 39 6 C 2.936 0.019 27.575 8.612 40 6 C 3.758 -0.101 22.486 6.761 41 6 C 3.813 -0.073 21.892 6.660 42 6 C 3.853 0.095 18.973 6.195 43 6 C 3.758 -0.109 22.643 6.784 44 6 C 3.764 -0.121 22.852 6.814 45 1 H 0.926 0.025 2.665 2.553 46 1 H 0.926 0.026 2.637 2.539 47 1 H 0.925 0.053 2.279 2.361 48 1 H 0.925 0.040 2.452 2.449 49 1 H 0.924 0.043 2.407 2.426 50 1 H 0.924 0.041 2.441 2.443 51 1 H 0.924 0.030 2.584 2.514 52 1 H 0.925 0.044 2.400 2.422 53 1 H 0.925 0.038 2.470 2.458 54 1 H 0.925 0.030 2.593 2.518 55 1 H 0.925 0.067 2.114 2.274 56 1 H 0.925 0.066 2.125 2.280 57 1 H 0.925 0.047 2.362 2.404 58 1 H 0.926 0.043 2.405 2.425 59 1 H 0.926 0.025 2.657 2.549 60 1 H 0.924 0.046 2.368 2.407 61 1 H 0.925 0.047 2.353 2.399 62 1 H 0.925 0.038 2.473 2.459 63 1 H 0.924 0.034 2.524 2.484 64 1 H 0.924 0.038 2.475 2.460 65 1 H 0.925 0.028 2.610 2.526 66 1 H 0.925 0.033 2.550 2.497 67 1 H 0.925 0.035 2.512 2.478 68 1 H 0.925 0.038 2.480 2.463 69 1 H 0.925 0.061 2.192 2.315 70 1 H 0.924 0.061 2.193 2.316 71 1 H 0.926 0.025 2.665 2.553 72 1 H 0.926 0.025 2.655 2.548 73 1 H 0.923 0.073 2.053 2.240 74 1 H 0.924 0.037 2.491 2.468 75 1 H 0.925 0.038 2.476 2.461 76 1 H 0.924 0.038 2.481 2.463 77 1 H 0.924 0.031 2.571 2.507 78 1 H 0.925 0.028 2.610 2.526 79 1 H 0.925 0.037 2.488 2.467 80 1 H 0.925 0.041 2.433 2.439 81 1 H 0.925 0.063 2.165 2.301 82 1 H 0.925 0.040 2.454 2.450 83 1 H 0.925 0.070 2.088 2.260 84 7 N 1.838 -0.141 24.837 7.385 85 7 N 1.894 -0.305 28.752 7.949 86 1 H 0.860 0.136 1.503 1.921 Mol. C6AA /au·bohr⁶ : 67619.218612 Mol. C8AA /au·bohr⁸ : 1754268.129111 Mol. α(0) /au : 403.825101 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 3.277 -- 8 Mo 1.046 2 C 1.005 28 C 0.993 2 6 C 3.994 -- 1 N 1.005 3 C 0.983 20 H 0.956 21 H 0.939 3 6 C 3.979 -- 2 C 0.983 4 N 0.980 23 H 0.967 22 H 0.955 4 7 N 3.400 -- 11 C 0.983 5 C 0.982 3 C 0.980 8 Mo 0.310 5 6 C 3.976 -- 4 N 0.982 6 C 0.975 19 H 0.967 18 H 0.960 6 6 C 3.994 -- 7 N 1.014 5 C 0.975 16 H 0.956 17 H 0.934 7 7 N 3.222 -- 6 C 1.014 35 C 1.006 8 Mo 0.922 8 42 Mo 6.858 -- 84 N 1.849 1 N 1.046 9 N 0.978 7 N 0.922 85 N 0.622 4 N 0.310 9 7 N 3.248 -- 10 C 1.007 42 C 0.996 8 Mo 0.978 10 6 C 3.994 -- 9 N 1.007 11 C 0.987 12 H 0.951 13 H 0.939 11 6 C 3.980 -- 10 C 0.987 4 N 0.983 15 H 0.965 14 H 0.953 12 1 H 0.999 -- 10 C 0.951 13 1 H 0.998 -- 10 C 0.939 14 1 H 0.997 -- 11 C 0.953 15 1 H 0.998 -- 11 C 0.965 16 1 H 0.998 -- 6 C 0.956 17 1 H 0.998 -- 6 C 0.934 18 1 H 0.997 -- 5 C 0.960 19 1 H 0.998 -- 5 C 0.967 20 1 H 0.998 -- 2 C 0.956 21 1 H 0.998 -- 2 C 0.939 22 1 H 0.997 -- 3 C 0.955 23 1 H 0.998 -- 3 C 0.967 24 6 C 3.983 -- 25 C 1.918 45 H 0.976 46 H 0.976 25 6 C 3.985 -- 24 C 1.918 26 C 1.026 27 C 1.014 26 6 C 3.996 -- 25 C 1.026 48 H 0.985 47 H 0.970 49 H 0.969 27 6 C 3.993 -- 25 C 1.014 51 H 0.964 50 H 0.961 28 C 0.935 28 6 C 3.981 -- 1 N 0.993 30 C 0.988 29 C 0.981 27 C 0.935 29 6 C 3.994 -- 52 H 0.983 54 H 0.981 28 C 0.981 53 H 0.980 30 6 C 3.992 -- 28 C 0.988 57 H 0.980 55 H 0.963 56 H 0.949 31 6 C 3.986 -- 32 C 1.911 59 H 0.975 58 H 0.947 32 6 C 3.986 -- 31 C 1.911 33 C 1.024 34 C 1.013 33 6 C 3.996 -- 32 C 1.024 62 H 0.985 61 H 0.972 60 H 0.971 34 6 C 3.994 -- 32 C 1.013 64 H 0.976 63 H 0.962 35 C 0.938 35 6 C 3.983 -- 7 N 1.006 37 C 0.987 36 C 0.973 34 C 0.938 36 6 C 3.994 -- 67 H 0.984 65 H 0.981 66 H 0.977 35 C 0.973 37 6 C 3.993 -- 35 C 0.987 68 H 0.983 69 H 0.958 70 H 0.950 38 6 C 3.982 -- 39 C 1.913 72 H 0.976 71 H 0.976 39 6 C 3.987 -- 38 C 1.913 40 C 1.025 41 C 1.018 40 6 C 3.994 -- 39 C 1.025 75 H 0.985 74 H 0.971 73 H 0.913 41 6 C 3.993 -- 39 C 1.018 76 H 0.973 77 H 0.953 42 C 0.938 42 6 C 3.982 -- 9 N 0.996 44 C 0.990 43 C 0.975 41 C 0.938 43 6 C 3.994 -- 79 H 0.986 78 H 0.985 80 H 0.976 42 C 0.975 44 6 C 3.992 -- 42 C 0.990 82 H 0.983 83 H 0.962 81 H 0.960 45 1 H 0.999 -- 24 C 0.976 46 1 H 0.999 -- 24 C 0.976 47 1 H 0.997 -- 26 C 0.970 48 1 H 0.998 -- 26 C 0.985 49 1 H 0.998 -- 26 C 0.969 50 1 H 0.998 -- 27 C 0.961 51 1 H 0.999 -- 27 C 0.964 52 1 H 0.998 -- 29 C 0.983 53 1 H 0.998 -- 29 C 0.980 54 1 H 0.999 -- 29 C 0.981 55 1 H 0.995 -- 30 C 0.963 56 1 H 0.995 -- 30 C 0.949 57 1 H 0.997 -- 30 C 0.980 58 1 H 0.997 -- 31 C 0.947 59 1 H 0.999 -- 31 C 0.975 60 1 H 0.998 -- 33 C 0.971 61 1 H 0.998 -- 33 C 0.972 62 1 H 0.998 -- 33 C 0.985 63 1 H 0.999 -- 34 C 0.962 64 1 H 0.998 -- 34 C 0.976 65 1 H 0.999 -- 36 C 0.981 66 1 H 0.998 -- 36 C 0.977 67 1 H 0.998 -- 36 C 0.984 68 1 H 0.998 -- 37 C 0.983 69 1 H 0.996 -- 37 C 0.958 70 1 H 0.996 -- 37 C 0.950 71 1 H 0.999 -- 38 C 0.976 72 1 H 0.999 -- 38 C 0.976 73 1 H 0.994 -- 40 C 0.913 74 1 H 0.998 -- 40 C 0.971 75 1 H 0.998 -- 40 C 0.985 76 1 H 0.998 -- 41 C 0.973 77 1 H 0.999 -- 41 C 0.953 78 1 H 0.999 -- 43 C 0.985 79 1 H 0.998 -- 43 C 0.986 80 1 H 0.997 -- 43 C 0.976 81 1 H 0.995 -- 44 C 0.960 82 1 H 0.998 -- 44 C 0.983 83 1 H 0.995 -- 44 C 0.962 84 7 N 3.523 -- 8 Mo 1.849 85 N 1.547 85 7 N 3.119 -- 84 N 1.547 86 H 0.888 8 Mo 0.622 86 1 H 0.980 -- 85 N 0.888 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.148 -0.953 -1.342 full: 0.244 -2.093 -2.365 8.052 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 7.703 8.885 26.836 18.749 12.202 -34.538 q+dip: 6.874 20.411 51.219 31.491 11.778 -58.093 full: 6.958 20.158 52.119 30.956 12.268 -59.077 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 556.7027961 center of mass at/Å : -4.1169315 -4.3042210 4.0913821 moments of inertia/u·Å² : 0.3551805E+04 0.4632678E+04 0.5812208E+04 rotational constants/cm⁻¹ : 0.4746215E-02 0.3638853E-02 0.2900384E-02 * 75 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4509822 2 6 C 3 6 C 1.5276252 3 6 C 4 7 N 1.4592972 4 7 N 5 6 C 1.4610139 5 6 C 6 6 C 1.5339925 6 6 C 7 7 N 1.4458385 1 7 N 8 42 Mo 1.9859799 7 7 N 8 42 Mo 2.0107586 (max) 8 42 Mo 9 7 N 2.0103302 9 7 N 10 6 C 1.4528940 4 7 N 11 6 C 1.4548320 10 6 C 11 6 C 1.5232696 10 6 C 12 1 H 1.0985398 10 6 C 13 1 H 1.1063843 11 6 C 14 1 H 1.0946911 11 6 C 15 1 H 1.1034933 6 6 C 16 1 H 1.0960975 6 6 C 17 1 H 1.1036888 5 6 C 18 1 H 1.0926795 5 6 C 19 1 H 1.1005599 2 6 C 20 1 H 1.0948303 2 6 C 21 1 H 1.1043066 3 6 C 22 1 H 1.0935054 3 6 C 23 1 H 1.1009819 24 6 C 25 6 C 1.3256371 1 7 N 28 6 C 1.4539939 28 6 C 29 6 C 1.5407270 28 6 C 30 6 C 1.5267023 31 6 C 32 6 C 1.3251648 7 7 N 35 6 C 1.4484897 35 6 C 37 6 C 1.5325885 38 6 C 39 6 C 1.3251024 9 7 N 42 6 C 1.4592043 42 6 C 44 6 C 1.5278948 24 6 C 45 1 H 1.0776421 24 6 C 46 1 H 1.0768239 (min) 26 6 C 47 1 H 1.0874379 26 6 C 48 1 H 1.0873434 26 6 C 49 1 H 1.0910217 27 6 C 50 1 H 1.0942523 27 6 C 51 1 H 1.0924764 29 6 C 52 1 H 1.0861543 29 6 C 53 1 H 1.0885388 29 6 C 54 1 H 1.0873359 30 6 C 55 1 H 1.0862136 30 6 C 56 1 H 1.0878874 30 6 C 57 1 H 1.0870404 31 6 C 58 1 H 1.0775285 31 6 C 59 1 H 1.0781722 33 6 C 60 1 H 1.0905115 33 6 C 61 1 H 1.0890431 33 6 C 62 1 H 1.0874810 34 6 C 63 1 H 1.0930038 34 6 C 64 1 H 1.0910463 36 6 C 65 1 H 1.0872311 36 6 C 66 1 H 1.0887892 36 6 C 67 1 H 1.0875573 37 6 C 68 1 H 1.0886810 37 6 C 69 1 H 1.0833681 37 6 C 70 1 H 1.0908984 38 6 C 71 1 H 1.0775863 38 6 C 72 1 H 1.0771047 40 6 C 73 1 H 1.0990833 40 6 C 74 1 H 1.0912972 40 6 C 75 1 H 1.0877568 41 6 C 76 1 H 1.0911662 41 6 C 77 1 H 1.0929175 43 6 C 78 1 H 1.0879390 43 6 C 79 1 H 1.0870117 43 6 C 80 1 H 1.0888251 44 6 C 81 1 H 1.0860194 44 6 C 82 1 H 1.0880052 44 6 C 83 1 H 1.0851653 8 42 Mo 84 7 N 1.7486075 84 7 N 85 7 N 1.2272709 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 51 1.0900611 1.1063843 1.0768239 6 C 6 C 10 1.4688704 1.5407270 1.3251024 6 C 7 N 9 1.4540606 1.4610139 1.4458385 7 N 7 N 1 1.2272709 1.2272709 1.2272709 7 N 42 Mo 4 1.9389191 2.0107586 1.7486075 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 5.37 11.95 23.29 31.88 39.14 40.17 eigval : 44.26 59.64 65.23 75.27 90.50 99.82 eigval : 111.69 114.29 115.53 125.48 131.01 147.55 eigval : 156.44 165.67 172.14 176.73 180.76 186.77 eigval : 197.13 199.35 202.60 210.32 223.52 225.89 eigval : 237.65 239.05 242.42 248.02 248.98 260.22 eigval : 275.97 280.47 297.05 303.15 309.04 325.30 eigval : 331.37 336.97 343.73 363.27 367.30 372.00 eigval : 376.58 381.18 388.46 401.67 408.16 409.75 eigval : 420.54 423.42 435.12 439.42 445.45 455.22 eigval : 461.22 462.92 467.93 472.07 500.51 513.38 eigval : 519.41 538.00 551.04 552.83 558.81 572.61 eigval : 587.75 596.02 675.40 684.11 695.93 697.49 eigval : 775.26 792.18 799.72 812.98 855.62 861.75 eigval : 870.99 874.72 881.19 883.45 885.55 886.71 eigval : 891.59 906.74 912.00 913.60 928.12 942.76 eigval : 944.68 945.63 950.97 957.73 963.09 966.62 eigval : 974.29 977.24 980.42 989.05 992.24 996.80 eigval : 1001.48 1006.86 1009.64 1025.54 1028.80 1036.45 eigval : 1038.59 1042.82 1044.05 1046.28 1053.29 1057.54 eigval : 1069.93 1085.12 1095.61 1104.32 1116.96 1132.70 eigval : 1137.19 1143.90 1145.47 1146.57 1155.49 1156.35 eigval : 1171.27 1176.15 1178.53 1198.90 1212.90 1221.24 eigval : 1229.49 1239.55 1245.31 1247.60 1255.55 1260.40 eigval : 1263.64 1273.47 1287.57 1288.79 1302.98 1304.71 eigval : 1308.15 1317.87 1318.64 1330.63 1337.43 1341.27 eigval : 1351.05 1378.92 1383.79 1386.39 1391.06 1393.58 eigval : 1393.92 1400.91 1402.25 1407.75 1412.60 1419.18 eigval : 1421.55 1454.68 1459.45 1463.23 1465.25 1466.28 eigval : 1467.35 1468.83 1471.22 1473.27 1474.80 1477.93 eigval : 1479.50 1481.10 1483.29 1485.55 1487.48 1488.26 eigval : 1489.81 1490.26 1494.26 1498.54 1500.64 1501.51 eigval : 1505.22 1509.34 1515.34 1520.79 1716.40 1716.79 eigval : 1721.37 1727.40 2761.40 2793.98 2805.75 2832.75 eigval : 2856.67 2861.06 2876.15 2886.57 2916.09 2928.16 eigval : 2944.02 2947.46 2948.89 2955.56 2958.23 2961.23 eigval : 2970.19 2980.78 2981.44 2984.16 2986.96 2987.94 eigval : 2992.46 3006.39 3009.53 3014.35 3016.23 3017.66 eigval : 3018.50 3020.01 3021.14 3021.43 3026.33 3030.10 eigval : 3031.62 3033.32 3034.41 3034.59 3036.03 3037.68 eigval : 3046.50 3046.84 3049.02 3060.85 3080.14 3089.99 eigval : 3094.30 3096.08 3114.21 3114.43 3117.54 3143.50 reduced masses (amu) 1: 18.05 2: 17.41 3: 18.98 4: 18.39 5: 24.11 6: 11.76 7: 10.40 8: 12.15 9: 13.14 10: 10.93 11: 11.44 12: 10.40 13: 10.49 14: 13.45 15: 13.13 16: 10.21 17: 11.33 18: 9.78 19: 15.58 20: 10.69 21: 6.44 22: 9.89 23: 8.74 24: 12.59 25: 12.21 26: 11.88 27: 20.27 28: 5.48 29: 24.02 30: 19.72 31: 13.61 32: 9.36 33: 11.29 34: 6.81 35: 21.27 36: 9.43 37: 13.94 38: 8.40 39: 19.24 40: 10.32 41: 3.22 42: 22.42 43: 10.03 44: 8.77 45: 5.29 46: 6.18 47: 9.77 48: 9.57 49: 3.69 50: 12.34 51: 10.94 52: 9.09 53: 11.22 54: 8.35 55: 8.05 56: 8.19 57: 8.31 58: 7.67 59: 8.54 60: 8.50 61: 8.09 62: 9.35 63: 10.21 64: 10.93 65: 9.44 66: 8.46 67: 12.94 68: 8.68 69: 10.99 70: 9.91 71: 18.01 72: 9.78 73: 9.68 74: 9.89 75: 8.75 76: 9.74 77: 9.05 78: 9.67 79: 8.89 80: 9.53 81: 34.15 82: 4.29 83: 3.10 84: 2.85 85: 7.19 86: 8.87 87: 8.66 88: 8.75 89: 6.81 90: 6.94 91: 7.27 92: 4.25 93: 6.63 94: 7.36 95: 4.55 96: 4.35 97: 7.11 98: 7.96 99: 7.40 100: 7.02 101: 5.24 102: 5.73 103: 5.95 104: 6.02 105: 6.53 106: 6.48 107: 7.62 108: 6.93 109: 6.69 110: 4.99 111: 6.02 112: 5.96 113: 6.49 114: 5.99 115: 4.51 116: 5.68 117: 4.79 118: 5.20 119: 4.61 120: 4.50 121: 4.82 122: 4.67 123: 6.84 124: 7.79 125: 5.03 126: 7.64 127: 9.39 128: 9.35 129: 9.29 130: 8.85 131: 4.28 132: 5.41 133: 5.16 134: 5.13 135: 8.06 136: 6.75 137: 8.12 138: 6.72 139: 7.61 140: 7.35 141: 7.78 142: 6.29 143: 6.44 144: 5.50 145: 5.03 146: 4.99 147: 8.26 148: 8.07 149: 6.04 150: 6.76 151: 6.16 152: 6.13 153: 8.27 154: 6.96 155: 4.88 156: 4.98 157: 4.20 158: 4.96 159: 4.39 160: 3.92 161: 4.14 162: 3.68 163: 4.23 164: 3.35 165: 3.37 166: 3.23 167: 3.06 168: 2.97 169: 3.00 170: 2.96 171: 2.99 172: 3.13 173: 2.64 174: 2.57 175: 2.40 176: 1.66 177: 1.89 178: 1.76 179: 1.76 180: 1.77 181: 1.93 182: 1.91 183: 1.80 184: 1.72 185: 1.85 186: 1.68 187: 1.62 188: 1.79 189: 1.72 190: 1.62 191: 1.68 192: 1.67 193: 1.67 194: 1.67 195: 1.69 196: 1.67 197: 1.64 198: 1.62 199: 1.67 200: 1.59 201: 1.75 202: 1.64 203: 11.26 204: 11.52 205: 11.27 206: 13.64 207: 1.77 208: 1.75 209: 1.76 210: 1.72 211: 1.73 212: 1.73 213: 1.72 214: 1.60 215: 1.63 216: 1.65 217: 1.84 218: 1.72 219: 1.81 220: 1.84 221: 1.71 222: 1.60 223: 1.71 224: 1.71 225: 1.63 226: 1.62 227: 1.70 228: 1.79 229: 1.85 230: 1.76 231: 1.80 232: 1.81 233: 1.61 234: 1.82 235: 1.85 236: 1.76 237: 1.71 238: 1.90 239: 1.73 240: 1.83 241: 1.70 242: 1.51 243: 1.67 244: 1.39 245: 1.67 246: 1.65 247: 1.61 248: 1.76 249: 1.59 250: 1.61 251: 1.68 252: 1.55 253: 1.53 254: 1.56 255: 2.07 256: 2.04 257: 2.04 258: 1.79 IR intensities (km·mol⁻¹) 1: 0.24 2: 0.57 3: 0.91 4: 0.20 5: 0.17 6: 0.26 7: 1.10 8: 0.04 9: 0.20 10: 1.77 11: 0.18 12: 0.13 13: 0.65 14: 0.29 15: 0.11 16: 0.98 17: 2.60 18: 0.40 19: 0.28 20: 0.27 21: 0.81 22: 1.12 23: 0.99 24: 1.35 25: 0.57 26: 1.91 27: 3.70 28: 0.23 29: 0.15 30: 0.78 31: 1.47 32: 4.10 33: 1.23 34: 3.00 35: 11.09 36: 0.49 37: 12.02 38: 3.87 39: 14.64 40: 2.87 41: 2.07 42: 18.71 43: 0.34 44: 2.29 45: 1.83 46: 2.07 47: 2.88 48: 3.21 49: 6.67 50: 20.71 51: 9.68 52: 17.70 53: 51.85 54: 7.17 55: 2.17 56: 2.57 57: 2.58 58: 0.17 59: 4.76 60: 6.60 61: 5.79 62: 9.52 63: 3.34 64: 12.55 65: 3.84 66: 4.05 67: 20.33 68: 8.22 69: 7.72 70: 10.07 71: 9.91 72: 14.38 73: 23.39 74: 36.85 75: 4.51 76: 10.17 77: 3.45 78: 8.09 79: 18.20 80: 5.76 81: 46.75 82: 4.08 83: 0.60 84: 0.62 85: 11.92 86: 16.64 87: 35.18 88: 11.21 89: 73.11 90: 32.61 91: 10.57 92: 29.43 93: 9.71 94: 5.87 95: 23.41 96: 18.13 97: 1.92 98: 16.70 99: 12.22 100: 4.80 101: 0.16 102: 2.21 103: 17.28 104: 10.31 105: 23.47 106: 21.25 107: 6.94 108: 6.71 109: 33.55 110: 1.58 111: 6.32 112: 9.55 113: 13.59 114: 8.03 115: 2.57 116: 15.96 117: 17.41 118: 2.57 119: 2.13 120: 3.57 121: 3.49 122: 4.60 123: 0.78 124: 1.56 125: 10.84 126: 8.06 127: 31.04 128: 10.78 129: 38.78 130: 15.89 131:498.70 132: 41.86 133: 80.86 134: 61.16 135: 14.48 136: 19.45 137: 24.80 138: 16.63 139:115.69 140:150.88 141:154.67 142: 14.78 143: 31.37 144: 19.61 145: 4.39 146: 64.40 147: 72.72 148: 31.96 149: 4.21 150: 31.80 151: 50.95 152: 15.09 153: 19.05 154: 4.73 155: 0.52 156: 74.15 157: 19.18 158: 45.77 159: 1.06 160: 1.20 161: 18.19 162: 15.91 163: 15.40 164: 1.51 165: 2.05 166: 2.18 167: 3.16 168: 15.44 169: 13.90 170: 2.98 171: 2.52 172: 0.48 173: 19.26 174: 13.01 175: 10.96 176: 1.92 177: 3.52 178: 0.91 179: 1.78 180: 2.04 181: 2.01 182: 2.65 183: 6.11 184: 0.75 185: 1.27 186: 9.94 187: 3.37 188: 9.93 189: 1.52 190: 15.03 191: 8.25 192: 20.16 193: 14.88 194: 2.46 195: 10.79 196: 5.20 197: 5.23 198: 1.64 199: 28.73 200: 1.97 201: 6.32 202: 1.34 203: 44.39 204:152.70 205: 45.54 206:****** 207: 87.99 208: 67.76 209: 77.33 210: 97.23 211: 50.85 212:202.11 213: 23.23 214:111.06 215:118.02 216: 75.10 217: 73.70 218: 25.58 219: 59.11 220: 44.13 221: 41.98 222: 47.59 223: 38.31 224: 49.33 225: 59.37 226: 64.29 227: 33.65 228: 54.60 229: 58.78 230: 69.85 231: 66.81 232: 61.78 233: 58.43 234: 49.28 235: 39.18 236: 44.64 237: 40.94 238: 87.94 239: 45.76 240: 75.98 241: 57.20 242:105.34 243: 22.38 244: 63.56 245: 42.79 246: 34.07 247: 55.43 248: 29.19 249: 17.81 250: 12.76 251: 30.78 252: 37.34 253: 40.76 254: 56.93 255: 83.23 256: 69.38 257: 72.10 258:112.86 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 252 : : # 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 5.37 -2.75656 ( 0.01%) -1.71719 ( 99.99%) -1.71733 2 11.95 -2.28314 ( 0.32%) -1.48056 ( 99.68%) -1.48316 3 23.29 -1.88792 ( 4.49%) -1.28288 ( 95.51%) -1.31006 4 31.88 -1.70203 ( 14.19%) -1.18981 ( 85.81%) -1.26248 5 39.14 -1.58078 ( 27.31%) -1.12904 ( 72.69%) -1.25239 6 40.17 -1.56546 ( 29.41%) -1.12136 ( 70.59%) -1.25198 7 44.26 -1.50819 ( 38.05%) -1.09263 ( 61.95%) -1.25075 8 59.64 -1.33250 ( 66.93%) -1.00433 ( 33.07%) -1.22396 9 65.23 -1.27978 ( 74.34%) -0.97777 ( 25.66%) -1.20227 10 75.27 -1.19575 ( 83.70%) -0.93536 ( 16.30%) -1.15331 11 90.50 -1.08799 ( 91.48%) -0.88076 ( 8.52%) -1.07033 12 99.82 -1.03094 ( 94.08%) -0.85173 ( 5.92%) -1.02032 13 111.69 -0.96579 ( 96.14%) -0.81844 ( 3.86%) -0.96010 14 114.29 -0.95251 ( 96.47%) -0.81164 ( 3.53%) -0.94753 15 115.53 -0.94627 ( 96.61%) -0.80844 ( 3.39%) -0.94160 16 125.48 -0.89868 ( 97.54%) -0.78397 ( 2.46%) -0.89586 17 131.01 -0.87392 ( 97.92%) -0.77119 ( 2.08%) -0.87179 18 147.55 -0.80607 ( 98.70%) -0.73596 ( 1.30%) -0.80516 19 156.44 -0.77291 ( 98.97%) -0.71863 ( 1.03%) -0.77235 20 165.67 -0.74060 ( 99.18%) -0.70165 ( 0.82%) -0.74028 21 172.14 -0.71912 ( 99.29%) -0.69030 ( 0.71%) -0.71892 22 176.73 -0.70445 ( 99.36%) -0.68252 ( 0.64%) -0.70431 23 180.76 -0.69188 ( 99.42%) -0.67584 ( 0.58%) -0.69179 24 186.77 -0.67371 ( 99.49%) -0.66614 ( 0.51%) -0.67367 25 197.13 -0.64393 ( 99.59%) -0.65016 ( 0.41%) -0.64396 26 199.35 -0.63777 ( 99.61%) -0.64683 ( 0.39%) -0.63780 27 202.60 -0.62889 ( 99.63%) -0.64203 ( 0.37%) -0.62894 28 210.32 -0.60850 ( 99.68%) -0.63096 ( 0.32%) -0.60857 29 223.52 -0.57555 ( 99.75%) -0.61293 ( 0.25%) -0.57565 30 225.89 -0.56988 ( 99.76%) -0.60981 ( 0.24%) -0.56998 31 237.65 -0.54274 ( 99.80%) -0.59477 ( 0.20%) -0.54284 32 239.05 -0.53963 ( 99.81%) -0.59303 ( 0.19%) -0.53973 33 242.42 -0.53221 ( 99.82%) -0.58888 ( 0.18%) -0.53231 34 248.02 -0.52015 ( 99.84%) -0.58211 ( 0.16%) -0.52025 35 248.98 -0.51813 ( 99.84%) -0.58098 ( 0.16%) -0.51823 36 260.22 -0.49502 ( 99.86%) -0.56790 ( 0.14%) -0.49512 37 275.97 -0.46467 ( 99.89%) -0.55048 ( 0.11%) -0.46476 38 280.47 -0.45641 ( 99.90%) -0.54569 ( 0.10%) -0.45650 39 297.05 -0.42739 ( 99.92%) -0.52868 ( 0.08%) -0.42747 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.100E+19 24160.166 147.768 149.872 ROT 0.236E+08 888.752 2.981 36.720 INT 0.236E+26 25048.919 150.749 186.592 TR 0.127E+29 1481.254 4.968 44.815 TOT 26530.1727 155.7167 231.4074 968.2087 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.422785E-01 0.790176E+00 0.109949E+00 0.680227E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -103.364700766123 Eh :: ::.................................................:: :: total energy -104.044927932905 Eh :: :: zero point energy 0.747897782624 Eh :: :: G(RRHO) w/o ZPVE -0.067670615842 Eh :: :: G(RRHO) contrib. 0.680227166782 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -104.044927932905 Eh | | TOTAL ENTHALPY -103.254751628964 Eh | | TOTAL FREE ENERGY -103.364700766123 Eh | | GRADIENT NORM 0.000752657871 Eh/α | | HOMO-LUMO GAP 2.216467377590 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:44:06.908 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 26.351 sec * cpu-time: 0 d, 0 h, 3 min, 26.333 sec * ratio c/w: 7.830 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.090 sec * cpu-time: 0 d, 0 h, 0 min, 0.712 sec * ratio c/w: 7.873 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.871 sec * cpu-time: 0 d, 0 h, 0 min, 46.725 sec * ratio c/w: 7.959 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.177 sec * cpu-time: 0 d, 0 h, 2 min, 37.392 sec * ratio c/w: 7.801 speedup