----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.7.1 (d42779f) compiled by 'gitlab-runner@0259d8ea90fb' on 2024-09-11 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 ddCOSMO and CPCM-X implicit solvation: * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 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 for ONIOM refer to: * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E for DIPRO refer to: * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, J. Chem. Phys., 2023, just accepted. for PTB refer to: * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. DOI: 10.1063/5.0137838 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. Kohn, 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 2024/10/09 at 14:07:57.372 ID Z sym. atoms 1 6 C 1 2 1 H 2-5 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /scr/balduf/builds/2025-1/build/internal/bin/xtb meth.sdf --cpcmx toluene hostname : NYC-LAPTOP-W153 coordinate file : meth.sdf omp threads : 6 ------------------------------------------------- | 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: COSMO Solvent infinity Parameter file internal GFN-xTB/COSMO Dielectric constant Infinity Reference state gsolv [1 M gas/solution] Free energy shift 0.0000E+00 Eh 0.0000E+00 kcal/mol Temperature 2.9815E+02 K Density 1.0000E+00 kg/L Solvent mass 1.8000E+01 g/mol vdW Radii scaling 1.0000E+00 Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 8 : : # atomic orbitals 8 : : # shells 6 : : # electrons 8 : : 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 : : net charge 0 : : unpaired electrons 0 : ................................................... iter E dE RMSdq gap omega full diag 1 -4.2151469 -0.421515E+01 0.249E+00 16.01 0.0 T 2 -4.2295723 -0.144254E-01 0.868E-01 15.83 1.0 T 3 -4.2297001 -0.127846E-03 0.489E-01 15.73 1.0 T 4 -4.2297632 -0.631474E-04 0.104E-01 15.61 1.0 T 5 -4.2297635 -0.264391E-06 0.405E-03 15.60 11.0 T 6 -4.2297638 -0.315659E-06 0.128E-04 15.60 350.0 T 7 -4.2297638 0.114282E-07 0.557E-06 15.60 8024.1 T *** convergence criteria satisfied after 7 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.5751286 -15.6500 2 2.0000 -0.4641996 -12.6315 3 2.0000 -0.4641996 -12.6315 4 2.0000 -0.4641996 -12.6315 (HOMO) 5 0.1091731 2.9708 (LUMO) 6 0.1745109 4.7487 7 0.1745109 4.7487 8 0.1745109 4.7487 ------------------------------------------------------------- HL-Gap 0.5733727 Eh 15.6023 eV Fermi-level -0.1775133 Eh -4.8304 eV SCC (total) 0 d, 0 h, 0 min, 0.012 sec SCC setup ... 0 min, 0.000 sec ( 0.852%) Dispersion ... 0 min, 0.000 sec ( 0.099%) classical contributions ... 0 min, 0.000 sec ( 0.067%) integral evaluation ... 0 min, 0.000 sec ( 0.463%) iterations ... 0 min, 0.010 sec ( 84.464%) molecular gradient ... 0 min, 0.001 sec ( 8.219%) printout ... 0 min, 0.001 sec ( 5.723%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -4.175321602256 Eh :: :: total w/o Gsasa/hb -4.171999329411 Eh :: :: gradient norm 0.044624720260 Eh/a0 :: :: HOMO-LUMO gap 15.602265887018 eV :: ::.................................................:: :: SCC energy -4.229763811304 Eh :: :: -> isotropic ES 0.001758774025 Eh :: :: -> anisotropic ES 0.003053474154 Eh :: :: -> anisotropic XC 0.004485256587 Eh :: :: -> dispersion -0.000666768303 Eh :: :: -> Gsolv -0.003347685268 Eh :: :: -> Gelec -0.000025412423 Eh :: :: -> Gsasa -0.003322272845 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.000000000000 Eh :: :: repulsion energy 0.054442209048 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | CPCM-X post-SCF solvation evaluation | ------------------------------------------------- iter E dE RMSdq gap omega full diag 1 -4.2264158 -0.422642E+01 0.137E-02 15.60 0.0 T 2 -4.2264164 -0.561220E-06 0.400E-04 15.60 111.9 T 3 -4.2264164 -0.346902E-09 0.767E-05 15.60 583.0 T SCC iter. ... 0 min, 0.000 sec gradient ... 0 min, 0.000 sec free(): invalid next size (fast) Aborted