----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | | Aditya W. Sakti | | Departemen Kimia | | Universitas Pertamina | ----------------------------------------------------------- * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 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, J. Koopman C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2022/08/04 at 09:43:13.535 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --gfn 1 --acc 1.000000 hostname : compute calculation namespace : cmmd coordinate file : cmmd_XTB.xyz number of atoms : 71 number of electrons : 200 charge : 0 spin : 0.0 first test random number : 0.11018891849212 ID Z sym. atoms 1 6 C 1-43 2 1 H 44-71 ------------------------------------------------- | G F N 1 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.7b00118 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.250000 2.000000 zeta-weighting 0.000000 * Dispersion: s8 2.400000 a1 0.630000 a2 5.000000 s9 0.000000 * Repulsion: kExp 1.500000 rExp 1.000000 * Coulomb: alpha 2.000000 third order atomic anisotropic false * Halogen bond correction: rad-scale 1.300000 damping 0.440000 q/qsh data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 228 : : # atomic orbitals 228 : : # shells 142 : : # electrons 200 : : # halogen bonds 0 : : max. iterations 250 : : Hamiltonian GFN1-xTB : : restarted? true : : GBSA solvation false : : 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 0.2000000E-04 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -107.9721901 -0.107972E+03 0.178E-05 1.49 0.0 T 2 -107.9721901 -0.515854E-11 0.840E-06 1.49 1412.6 T 3 -107.9721901 -0.626699E-11 0.690E-06 1.49 1720.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6780197 -18.4499 ... ... ... ... 94 2.0000 -0.4299532 -11.6996 95 2.0000 -0.4242112 -11.5434 96 2.0000 -0.4217085 -11.4753 97 2.0000 -0.4141609 -11.2699 98 2.0000 -0.4065524 -11.0629 99 2.0000 -0.4025241 -10.9532 100 2.0000 -0.3741491 -10.1811 (HOMO) 101 -0.3193036 -8.6887 (LUMO) 102 -0.2855655 -7.7706 103 -0.2802990 -7.6273 104 -0.2694395 -7.3318 105 -0.2598321 -7.0704 ... ... ... 228 0.6943959 18.8955 ------------------------------------------------------------- HL-Gap 0.0548455 Eh 1.4924 eV Fermi-level -0.3467264 Eh -9.4349 eV SCC (total) 0 d, 0 h, 0 min, 0.284 sec SCC setup ... 0 min, 0.001 sec ( 0.327%) Dispersion ... 0 min, 0.002 sec ( 0.752%) classical contributions ... 0 min, 0.000 sec ( 0.124%) integral evaluation ... 0 min, 0.058 sec ( 20.367%) iterations ... 0 min, 0.034 sec ( 12.056%) molecular gradient ... 0 min, 0.187 sec ( 65.718%) printout ... 0 min, 0.002 sec ( 0.644%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -106.196831730824 Eh :: :: gradient norm 0.015896246397 Eh/a0 :: :: HOMO-LUMO gap 1.492421979466 eV :: ::.................................................:: :: SCC energy -107.972190143497 Eh :: :: -> electrostatic 0.004053563662 Eh :: :: repulsion energy 1.841954650940 Eh :: :: dispersion energy -0.066596238268 Eh :: :: halogen bond corr. 0.000000000000 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -106.196831730824 Eh | | GRADIENT NORM 0.015896246397 Eh/α | | HOMO-LUMO GAP 1.492421979466 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/08/04 at 09:43:13.869 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.334 sec * cpu-time: 0 d, 0 h, 0 min, 0.333 sec * ratio c/w: 0.997 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.284 sec * cpu-time: 0 d, 0 h, 0 min, 0.284 sec * ratio c/w: 0.997 speedup