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  1. -----------------------------------------------------------
  2. | ===================== |
  3. | x T B |
  4. | ===================== |
  5. | S. Grimme |
  6. | Mulliken Center for Theoretical Chemistry |
  7. | University of Bonn |
  8. -----------------------------------------------------------
  9.  
  10. * xtb version 6.4.0 (unknown) compiled by 'hp@LAPTOP-V556K7BI' on 2021-02-12
  11.  
  12. xtb is free software: you can redistribute it and/or modify it under
  13. the terms of the GNU Lesser General Public License as published by
  14. the Free Software Foundation, either version 3 of the License, or
  15. (at your option) any later version.
  16.  
  17. xtb is distributed in the hope that it will be useful,
  18. but WITHOUT ANY WARRANTY; without even the implied warranty of
  19. MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
  20. GNU Lesser General Public License for more details.
  21.  
  22. Cite this work as:
  23. * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
  24. J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020,
  25. e01493. DOI: 10.1002/wcms.1493
  26.  
  27. for GFN2-xTB:
  28. * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
  29. 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
  30. for GFN1-xTB:
  31. * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
  32. 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
  33. for GFN0-xTB:
  34. * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
  35. DOI: 10.26434/chemrxiv.8326202.v1
  36. for GFN-FF:
  37. * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
  38. DOI: 10.1002/anie.202004239
  39.  
  40. for DFT-D4:
  41. * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
  42. 147, 034112. DOI: 10.1063/1.4993215
  43. * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
  44. C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
  45. DOI: 10.1063/1.5090222
  46. * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
  47. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
  48.  
  49. for sTDA-xTB:
  50. * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
  51. DOI: 10.1063/1.4959605
  52.  
  53. in the mass-spec context:
  54. * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
  55. DOI: 10.1039/c7sc00601b
  56. * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
  57. DOI: 10.1021/acsomega.9b02011
  58.  
  59. for metadynamics refer to:
  60. * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
  61. DOI: 10.1021/acs.jctc.9b00143
  62.  
  63. with help from (in alphabetical order)
  64. P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
  65. M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman
  66. C. Lavinge, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer
  67. J. Pisarek, P. Pracht, J. Seibert, P. Shushkov, S. Spicher, M. Stahn
  68. T. Strunk, J. St├╝ckrath, T. Rose, and J. Unsleber
  69.  
  70. * started run on 2021/02/13 at 11:34:50.923
  71.  
  72. -------------------------------------------------
  73. | Calculation Setup |
  74. -------------------------------------------------
  75.  
  76. program call : C:\msys64\mingw64\bin\xtb.exe spherand0_XTB.xyz -c 0 -u 0 -P 4
  77. coordinate file : spherand0_XTB.xyz
  78. omp threads : 4
  79. number of atoms : 84
  80. number of electrons : 240
  81. charge : 0
  82. spin : 0.0
  83. first test random number : 0.51889345908152
  84.  
  85. ID Z sym. atoms
  86. 1 6 C 1-36, 61-66
  87. 2 1 H 37-39, 41-43, 45-47, 49-51, 53, 55-59, 67-84
  88. 3 8 O 40, 44, 48, 52, 54, 60
  89. ########################################################################
  90. [WARNING] Please study the warnings concerning your input carefully
  91. -1- prog_main_parseArguments: Process number higher than OMP_NUM_THREADS, I hope you know what you are doing.
  92. ########################################################################
  93.  
  94. -------------------------------------------------
  95. | G F N 2 - x T B |
  96. -------------------------------------------------
  97.  
  98. Reference 10.1021/acs.jctc.8b01176
  99. * Hamiltonian:
  100. H0-scaling (s, p, d) 1.850000 2.230000 2.230000
  101. zeta-weighting 0.500000
  102. * Dispersion:
  103. s8 2.700000
  104. a1 0.520000
  105. a2 5.000000
  106. s9 5.000000
  107. * Repulsion:
  108. kExp 1.500000 1.000000
  109. rExp 1.000000
  110. * Coulomb:
  111. alpha 2.000000
  112. third order shell-resolved
  113. anisotropic true
  114. a3 3.000000
  115. a5 4.000000
  116. cn-shift 1.200000
  117. cn-exp 4.000000
  118. max-rad 5.000000
  119.  
  120.  
  121. ...................................................
  122. : SETUP :
  123. :.................................................:
  124. : # basis functions 228 :
  125. : # atomic orbitals 228 :
  126. : # shells 132 :
  127. : # electrons 240 :
  128. : max. iterations 250 :
  129. : Hamiltonian GFN2-xTB :
  130. : restarted? false :
  131. : GBSA solvation false :
  132. : PC potential false :
  133. : electronic temp. 300.0000000 K :
  134. : accuracy 1.0000000 :
  135. : -> integral cutoff 0.2500000E+02 :
  136. : -> integral neglect 0.1000000E-07 :
  137. : -> SCF convergence 0.1000000E-05 Eh :
  138. : -> wf. convergence 0.1000000E-03 e :
  139. : Broyden damping 0.4000000 :
  140. ...................................................
  141.  
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