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223 lines
11 KiB
223 lines
11 KiB
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:43:13.535 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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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 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.11018891849212 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 1 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.7b00118 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.250000 2.000000 |
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zeta-weighting 0.000000 |
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* Dispersion: |
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s8 2.400000 |
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a1 0.630000 |
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a2 5.000000 |
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s9 0.000000 |
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* Repulsion: |
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kExp 1.500000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order atomic |
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anisotropic false |
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* Halogen bond correction: |
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rad-scale 1.300000 |
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damping 0.440000 |
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q/qsh data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 228 : |
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: # atomic orbitals 228 : |
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: # shells 142 : |
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: # electrons 200 : |
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: # halogen bonds 0 : |
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: max. iterations 250 : |
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: Hamiltonian GFN1-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.2000000E-04 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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iter E dE RMSdq gap omega full diag |
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1 -107.9721901 -0.107972E+03 0.178E-05 1.49 0.0 T |
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2 -107.9721901 -0.515854E-11 0.840E-06 1.49 1412.6 T |
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3 -107.9721901 -0.626699E-11 0.690E-06 1.49 1720.5 T |
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*** convergence criteria satisfied after 3 iterations *** |
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6780197 -18.4499 |
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... ... ... ... |
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94 2.0000 -0.4299532 -11.6996 |
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95 2.0000 -0.4242112 -11.5434 |
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96 2.0000 -0.4217085 -11.4753 |
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97 2.0000 -0.4141609 -11.2699 |
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98 2.0000 -0.4065524 -11.0629 |
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99 2.0000 -0.4025241 -10.9532 |
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100 2.0000 -0.3741491 -10.1811 (HOMO) |
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101 -0.3193036 -8.6887 (LUMO) |
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102 -0.2855655 -7.7706 |
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103 -0.2802990 -7.6273 |
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104 -0.2694395 -7.3318 |
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105 -0.2598321 -7.0704 |
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... ... ... |
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228 0.6943959 18.8955 |
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------------------------------------------------------------- |
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HL-Gap 0.0548455 Eh 1.4924 eV |
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Fermi-level -0.3467264 Eh -9.4349 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.284 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.327%) |
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Dispersion ... 0 min, 0.002 sec ( 0.752%) |
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classical contributions ... 0 min, 0.000 sec ( 0.124%) |
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integral evaluation ... 0 min, 0.058 sec ( 20.367%) |
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iterations ... 0 min, 0.034 sec ( 12.056%) |
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molecular gradient ... 0 min, 0.187 sec ( 65.718%) |
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printout ... 0 min, 0.002 sec ( 0.644%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.196831730824 Eh :: |
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:: gradient norm 0.015896246397 Eh/a0 :: |
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:: HOMO-LUMO gap 1.492421979466 eV :: |
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::.................................................:: |
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:: SCC energy -107.972190143497 Eh :: |
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:: -> electrostatic 0.004053563662 Eh :: |
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:: repulsion energy 1.841954650940 Eh :: |
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:: dispersion energy -0.066596238268 Eh :: |
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:: halogen bond corr. 0.000000000000 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.196831730824 Eh | |
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| GRADIENT NORM 0.015896246397 Eh/α | |
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| HOMO-LUMO GAP 1.492421979466 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:43:13.869 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.334 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.333 sec |
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* ratio c/w: 0.997 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.284 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.284 sec |
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* ratio c/w: 0.997 speedup |
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