***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ###### ,####, ## ## ## ,#' ## #' '# # #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# '#######' ## ## '#######' #' '# #####' # '####' ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship and core code : Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 5.0.2 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Marcus Kettner : VPT2 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : Initial AUTO-CI Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, nearIR, NL-DFT gradient (VV10), updates on ESD, ML-optimized integration grids S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 5.1.0 For citations please refer to: https://tddft.org/programs/libxc/ This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED Core in use : SkylakeX Copyright (c) 2011-2014, The OpenBLAS Project *************************************** The coordinates will be read from file: geom.xyz *************************************** Your calculation utilizes the semiempirical GFN2-xTB method Please cite in your paper: C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652. ================================================================================ ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD WARNING: Found dipole moment calculation with XTB calculation ===> : Switching off dipole moment calculation WARNING: TRAH-SCF for XTB is not implemented! ===> : Turning TRAH off! ================================================================================ INPUT FILE ================================================================================ NAME = cmmd.in | 1> #CMMDE generated Orca input file | 2> !XTB2 opt | 3> %pal | 4> nprocs 1 | 5> end | 6> | 7> *xyzfile 0 1 geom.xyz | 8> | 9> | 10> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Z-matrix Internals Initial Hessian InHess .... Almoef's Model Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr Strict Convergence .... False ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in new redundant internal coordinates Making redundant internal coordinates ... (new redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done The first mode is .... 92 The number of degrees of freedom .... 60 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.5181 0.390317 2. B(C 2,C 1) 1.5256 0.379696 3. B(C 3,C 2) 1.5363 0.365056 4. B(C 4,C 3) 1.5224 0.384156 5. B(C 5,C 4) 1.5179 0.390557 6. B(C 6,C 5) 1.5256 0.379659 7. B(C 6,C 2) 1.5387 0.361834 8. B(C 7,C 6) 1.5359 0.365606 9. B(C 7,C 0) 1.5226 0.383896 10. B(H 8,C 0) 1.0960 0.352262 11. B(H 9,C 0) 1.0939 0.354941 12. B(H 10,C 1) 1.0974 0.350461 13. B(H 11,C 1) 1.0938 0.355110 14. B(H 12,C 2) 1.0959 0.352391 15. B(H 13,C 3) 1.0976 0.350192 16. B(H 14,C 3) 1.0939 0.354925 17. B(H 15,C 4) 1.0943 0.354419 18. B(H 16,C 4) 1.0960 0.352236 19. B(H 17,C 5) 1.0974 0.350435 20. B(H 18,C 5) 1.0938 0.355046 21. B(H 19,C 6) 1.0959 0.352358 22. B(H 20,C 7) 1.0974 0.350479 23. B(H 21,C 7) 1.0943 0.354491 24. A(C 1,C 0,H 9) 112.0719 0.325890 25. A(C 7,C 0,H 9) 111.9598 0.325003 26. A(C 1,C 0,H 8) 110.2738 0.325485 27. A(H 8,C 0,H 9) 107.8663 0.289182 28. A(C 1,C 0,C 7) 104.4326 0.367802 29. A(C 7,C 0,H 8) 110.2417 0.324598 30. A(C 0,C 1,H 11) 112.1663 0.325916 31. A(C 2,C 1,H 11) 113.1680 0.324441 32. A(C 0,C 1,H 10) 109.5460 0.325210 33. A(C 2,C 1,H 10) 109.5737 0.323740 34. A(C 0,C 1,C 2) 104.6331 0.367108 35. A(H 10,C 1,H 11) 107.7094 0.288971 36. A(C 1,C 2,H 12) 110.0418 0.324032 37. A(C 1,C 2,C 6) 105.3641 0.362379 38. A(C 3,C 2,C 6) 106.2855 0.359957 39. A(C 3,C 2,H 12) 109.2292 0.321950 40. A(C 1,C 2,C 3) 114.0636 0.362929 41. A(C 6,C 2,H 12) 111.7932 0.321483 42. A(H 13,C 3,H 14) 107.0501 0.288913 43. A(C 4,C 3,H 14) 111.5621 0.325037 44. A(C 2,C 3,H 14) 113.4106 0.322328 45. A(C 2,C 3,H 13) 108.9983 0.321620 46. A(C 2,C 3,C 4) 106.4852 0.363654 47. A(C 4,C 3,H 13) 109.2809 0.324321 48. A(C 3,C 4,H 15) 111.9027 0.324960 49. A(H 15,C 4,H 16) 107.8439 0.289112 50. A(C 5,C 4,H 16) 110.4193 0.325514 51. A(C 3,C 4,H 16) 110.3244 0.324631 52. A(C 5,C 4,H 15) 111.9833 0.325845 53. A(C 3,C 4,C 5) 104.3791 0.367883 54. A(C 4,C 5,C 6) 104.6233 0.367141 55. A(H 17,C 5,H 18) 107.6880 0.288960 56. A(C 6,C 5,H 18) 113.1740 0.324427 57. A(C 4,C 5,H 18) 112.1930 0.325939 58. A(C 6,C 5,H 17) 109.5629 0.323731 59. A(C 4,C 5,H 17) 109.5558 0.325239 60. A(C 5,C 6,C 7) 113.9855 0.363016 61. A(C 5,C 6,H 19) 110.0846 0.324022 62. A(C 2,C 6,H 19) 111.7797 0.321478 63. A(C 2,C 6,C 7) 106.3130 0.360050 64. A(C 2,C 6,C 5) 105.3537 0.362374 65. A(C 7,C 6,H 19) 109.2574 0.322024 66. A(H 20,C 7,H 21) 107.0134 0.288895 67. A(C 0,C 7,C 6) 106.4978 0.363705 68. A(C 6,C 7,H 21) 113.3969 0.322343 69. A(C 0,C 7,H 21) 111.5547 0.324935 70. A(C 6,C 7,H 20) 109.0230 0.321742 71. A(C 0,C 7,H 20) 109.3044 0.324328 72. D(H 10,C 1,C 0,C 7) -81.1539 0.012111 73. D(H 11,C 1,C 0,C 7) 159.2956 0.012111 74. D(C 2,C 1,C 0,C 7) 36.2409 0.012111 75. D(C 2,C 1,C 0,H 8) -82.1782 0.012111 76. D(C 2,C 1,C 0,H 9) 157.6426 0.012111 77. D(H 10,C 1,C 0,H 9) 40.2478 0.012111 78. D(H 11,C 1,C 0,H 8) 40.8765 0.012111 79. D(H 10,C 1,C 0,H 8) 160.4270 0.012111 80. D(H 11,C 1,C 0,H 9) -79.3027 0.012111 81. D(C 6,C 2,C 1,H 10) 85.9913 0.011491 82. D(C 3,C 2,C 1,H 11) -37.6081 0.011491 83. D(C 3,C 2,C 1,C 0) 84.7958 0.011491 84. D(C 6,C 2,C 1,C 0) -31.3845 0.011491 85. D(C 6,C 2,C 1,H 11) -153.7884 0.011491 86. D(C 3,C 2,C 1,H 10) -157.8284 0.011491 87. D(H 12,C 2,C 1,H 10) -34.6773 0.011491 88. D(H 12,C 2,C 1,H 11) 85.5430 0.011491 89. D(H 12,C 2,C 1,C 0) -152.0531 0.011491 90. D(H 14,C 3,C 2,C 6) 131.0368 0.010671 91. D(H 14,C 3,C 2,C 1) 15.3940 0.010671 92. D(H 13,C 3,C 2,H 12) 10.9451 0.010671 93. D(H 13,C 3,C 2,C 6) -109.8209 0.010671 94. D(H 13,C 3,C 2,C 1) 134.5364 0.010671 95. D(C 4,C 3,C 2,C 6) 7.9594 0.010671 96. D(C 4,C 3,C 2,H 12) 128.7254 0.010671 97. D(H 14,C 3,C 2,H 12) -108.1972 0.010671 98. D(C 4,C 3,C 2,C 1) -107.6834 0.010671 99. D(C 5,C 4,C 3,C 2) -27.3583 0.011749 100. D(C 5,C 4,C 3,H 13) 90.2351 0.011749 101. D(C 5,C 4,C 3,H 14) -151.5850 0.011749 102. D(H 16,C 4,C 3,H 14) -32.9624 0.011749 103. D(H 16,C 4,C 3,H 13) -151.1422 0.011749 104. D(H 16,C 4,C 3,C 2) 91.2644 0.011749 105. D(H 15,C 4,C 3,H 14) 87.1110 0.011749 106. D(H 15,C 4,C 3,H 13) -31.0689 0.011749 107. D(H 15,C 4,C 3,C 2) -148.6622 0.011749 108. D(H 18,C 5,C 4,H 16) 40.9243 0.012125 109. D(H 18,C 5,C 4,H 15) -79.2672 0.012125 110. D(H 18,C 5,C 4,C 3) 159.4823 0.012125 111. D(H 17,C 5,C 4,H 16) 160.4715 0.012125 112. D(H 17,C 5,C 4,H 15) 40.2800 0.012125 113. D(H 17,C 5,C 4,C 3) -80.9705 0.012125 114. D(C 6,C 5,C 4,C 3) 36.4112 0.012125 115. D(C 6,C 5,C 4,H 16) -82.1468 0.012125 116. D(C 6,C 5,C 4,H 15) 157.6617 0.012125 117. D(H 19,C 6,C 5,H 17) -34.7375 0.011489 118. D(H 19,C 6,C 5,C 4) -152.1143 0.011489 119. D(C 7,C 6,C 5,H 18) -37.7125 0.011489 120. D(C 7,C 6,C 5,C 4) 84.7212 0.011489 121. D(C 2,C 6,C 5,H 18) -153.8786 0.011489 122. D(C 2,C 6,C 5,H 17) 85.9319 0.011489 123. D(C 2,C 6,C 5,C 4) -31.4449 0.011489 124. D(H 19,C 6,C 2,H 12) 14.8444 0.010496 125. D(H 19,C 6,C 2,C 3) 133.9443 0.010496 126. D(H 19,C 6,C 2,C 1) -104.6689 0.010496 127. D(C 7,C 6,C 2,H 12) 133.9881 0.010496 128. D(C 7,C 6,C 2,C 3) -106.9119 0.010496 129. D(C 7,C 6,C 5,H 17) -157.9019 0.011489 130. D(C 7,C 6,C 2,C 1) 14.4748 0.010496 131. D(C 5,C 6,C 2,H 12) -104.7069 0.010496 132. D(C 5,C 6,C 2,C 3) 14.3930 0.010496 133. D(H 19,C 6,C 5,H 18) 85.4520 0.011489 134. D(C 5,C 6,C 2,C 1) 135.7798 0.010496 135. D(H 21,C 7,C 6,H 19) -108.3761 0.010702 136. D(H 21,C 7,C 6,C 5) 15.2370 0.010702 137. D(H 20,C 7,C 6,H 19) 10.7282 0.010702 138. D(H 20,C 7,C 6,C 5) 134.3413 0.010702 139. D(H 20,C 7,C 6,C 2) -110.0531 0.010702 140. D(C 0,C 7,C 6,C 5) -107.8313 0.010702 141. D(C 0,C 7,C 6,C 2) 7.7743 0.010702 142. D(H 21,C 7,C 0,H 9) 87.1689 0.011734 143. D(H 21,C 7,C 0,H 8) -32.9143 0.011734 144. D(H 21,C 7,C 0,C 1) -151.3552 0.011734 145. D(C 0,C 7,C 6,H 19) 128.5557 0.010702 146. D(H 20,C 7,C 0,H 9) -30.9760 0.011734 147. D(H 20,C 7,C 0,H 8) -151.0591 0.011734 148. D(H 20,C 7,C 0,C 1) 90.4999 0.011734 149. D(H 21,C 7,C 6,C 2) 130.8425 0.010702 150. D(C 6,C 7,C 0,H 9) -148.6174 0.011734 151. D(C 6,C 7,C 0,H 8) 91.2994 0.011734 152. D(C 6,C 7,C 0,C 1) -27.1416 0.011734 ----------------------------------------------------------------- Number of atoms .... 22 Number of degrees of freedom .... 152 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.725240 0.119920 0.813870 C -1.484880 -1.019420 -0.160120 C -0.085570 -0.765670 -0.712320 C 1.044960 -1.324190 0.165240 C 1.718310 -0.124670 0.817500 C 1.480690 1.016080 -0.155250 C 0.082270 0.763840 -0.710460 C -1.047980 1.320790 0.167740 H -1.260210 -0.102750 1.781010 H -2.791150 0.295240 0.986430 H -2.217220 -0.965940 -0.975640 H -1.588450 -1.998500 0.316400 H 0.001250 -1.183270 -1.721800 H 1.770250 -1.843610 -0.474190 H 0.699930 -2.046300 0.911040 H 2.784520 -0.299540 0.991200 H 1.251920 0.094270 1.784860 H 2.214410 0.963270 -0.969600 H 1.584150 1.994690 0.322370 H -0.003520 1.183550 -1.719180 H -1.770860 1.845420 -0.469780 H -0.702050 2.038840 0.917520 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -3.260231 0.226616 1.537991 1 C 6.0000 0 12.011 -2.806017 -1.926425 -0.302583 2 C 6.0000 0 12.011 -0.161704 -1.446907 -1.346090 3 C 6.0000 0 12.011 1.974688 -2.502356 0.312258 4 C 6.0000 0 12.011 3.247135 -0.235592 1.544851 5 C 6.0000 0 12.011 2.798099 1.920113 -0.293380 6 C 6.0000 0 12.011 0.155468 1.443448 -1.342575 7 C 6.0000 0 12.011 -1.980395 2.495931 0.316983 8 H 1.0000 0 1.008 -2.381452 -0.194169 3.365621 9 H 1.0000 0 1.008 -5.274509 0.557923 1.864083 10 H 1.0000 0 1.008 -4.189939 -1.825362 -1.843692 11 H 1.0000 0 1.008 -3.001735 -3.776618 0.597909 12 H 1.0000 0 1.008 0.002362 -2.236056 -3.253730 13 H 1.0000 0 1.008 3.345288 -3.483918 -0.896089 14 H 1.0000 0 1.008 1.322676 -3.866947 1.721616 15 H 1.0000 0 1.008 5.261980 -0.566049 1.873097 16 H 1.0000 0 1.008 2.365786 0.178144 3.372897 17 H 1.0000 0 1.008 4.184628 1.820316 -1.832278 18 H 1.0000 0 1.008 2.993610 3.769418 0.609191 19 H 1.0000 0 1.008 -0.006652 2.236585 -3.248779 20 H 1.0000 0 1.008 -3.346440 3.487338 -0.887756 21 H 1.0000 0 1.008 -1.326682 3.852849 1.733862 ----------------------------------------------------------- | ===================== | | 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 2022/07/20 at 10:52:00.145 ------------------------------------------------- | 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 --acc 1.000000 hostname : compute calculation namespace : cmmd coordinate file : cmmd_XTB.xyz number of atoms : 22 number of electrons : 46 charge : 0 spin : 0.0 first test random number : 0.86069933364781 ID Z sym. atoms 1 6 C 1-8 2 1 H 9-22 ------------------------------------------------- | 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 ................................................... : SETUP : :.................................................: : # basis functions 46 : : # atomic orbitals 46 : : # shells 30 : : # electrons 46 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : 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 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -24.5891431 -0.245891E+02 0.244E+00 12.67 0.0 T 2 -24.6481979 -0.590548E-01 0.142E+00 12.27 1.0 T 3 -24.6487023 -0.504408E-03 0.750E-01 12.29 1.0 T 4 -24.6488520 -0.149740E-03 0.884E-02 12.26 1.0 T 5 -24.6488776 -0.256164E-04 0.479E-02 12.27 1.0 T 6 -24.6488788 -0.117435E-05 0.376E-03 12.27 5.7 T 7 -24.6488789 -0.395269E-07 0.117E-03 12.27 18.2 T 8 -24.6488789 -0.508446E-08 0.239E-04 12.27 89.1 T 9 -24.6488789 -0.811902E-10 0.104E-04 12.27 204.6 T *** convergence criteria satisfied after 9 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6396685 -17.4063 ... ... ... ... 17 2.0000 -0.4407793 -11.9942 18 2.0000 -0.4313687 -11.7381 19 2.0000 -0.4283010 -11.6547 20 2.0000 -0.4226305 -11.5004 21 2.0000 -0.4192719 -11.4090 22 2.0000 -0.4134400 -11.2503 23 2.0000 -0.4070142 -11.0754 (HOMO) 24 0.0440036 1.1974 (LUMO) 25 0.0507060 1.3798 26 0.0590166 1.6059 27 0.0994381 2.7058 28 0.1165792 3.1723 ... ... ... 46 0.3512435 9.5578 ------------------------------------------------------------- HL-Gap 0.4510178 Eh 12.2728 eV Fermi-level -0.1815053 Eh -4.9390 eV SCC (total) 0 d, 0 h, 0 min, 0.060 sec SCC setup ... 0 min, 0.000 sec ( 0.771%) Dispersion ... 0 min, 0.000 sec ( 0.344%) classical contributions ... 0 min, 0.001 sec ( 0.872%) integral evaluation ... 0 min, 0.004 sec ( 7.461%) iterations ... 0 min, 0.043 sec ( 71.631%) molecular gradient ... 0 min, 0.011 sec ( 18.549%) printout ... 0 min, 0.000 sec ( 0.353%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -24.299620455075 Eh :: :: gradient norm 0.024694039220 Eh/a0 :: :: HOMO-LUMO gap 12.272819696447 eV :: ::.................................................:: :: SCC energy -24.648878858204 Eh :: :: -> isotropic ES 0.002841971675 Eh :: :: -> anisotropic ES 0.006034146754 Eh :: :: -> anisotropic XC 0.013718586715 Eh :: :: -> dispersion -0.016679873092 Eh :: :: repulsion energy 0.349172049410 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -24.299620455075 Eh | | GRADIENT NORM 0.024694039220 Eh/α | | HOMO-LUMO GAP 12.272819696447 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/20 at 10:52:00.244 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.099 sec * cpu-time: 0 d, 0 h, 0 min, 0.046 sec * ratio c/w: 0.470 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.060 sec * cpu-time: 0 d, 0 h, 0 min, 0.028 sec * ratio c/w: 0.463 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -24.299620455070 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 152 Current Energy .... -24.299620455 Eh Current gradient norm .... 0.024694039 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (Almloef) done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.990781900 Lowest eigenvalues of augmented Hessian: -0.001142233 0.011370266 0.013557520 0.014083466 0.030390629 Length of the computed step .... 0.136727060 The final length of the internal step .... 0.136727060 Converting the step to cartesian space: Initial RMS(Int)= 0.0110900290 Transforming coordinates: Iter 0: RMS(Cart)= 0.0248153245 RMS(Int)= 0.0110635765 Iter 1: RMS(Cart)= 0.0003081679 RMS(Int)= 0.0001737962 Iter 2: RMS(Cart)= 0.0000061133 RMS(Int)= 0.0000037766 Iter 3: RMS(Cart)= 0.0000001601 RMS(Int)= 0.0000001022 Iter 4: RMS(Cart)= 0.0000000035 RMS(Int)= 0.0000000026 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0013163020 0.0001000000 NO MAX gradient 0.0047289230 0.0003000000 NO RMS step 0.0110900290 0.0020000000 NO MAX step 0.0273249310 0.0040000000 NO ........................................................ Max(Bonds) 0.0064 Max(Angles) 0.83 Max(Dihed) 1.57 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5181 -0.004212 0.0051 1.5232 2. B(C 2,C 1) 1.5256 -0.002377 0.0032 1.5287 3. B(C 3,C 2) 1.5363 -0.002251 0.0037 1.5399 4. B(C 4,C 3) 1.5224 -0.004729 0.0064 1.5288 5. B(C 5,C 4) 1.5179 -0.004263 0.0052 1.5231 6. B(C 6,C 5) 1.5256 -0.002369 0.0032 1.5288 7. B(C 6,C 2) 1.5387 -0.003233 0.0056 1.5443 8. B(C 7,C 6) 1.5359 -0.002457 0.0040 1.5399 9. B(C 7,C 0) 1.5226 -0.004650 0.0062 1.5288 10. B(H 8,C 0) 1.0960 0.002780 -0.0042 1.0918 11. B(H 9,C 0) 1.0939 0.002253 -0.0033 1.0906 12. B(H 10,C 1) 1.0974 0.002804 -0.0042 1.0932 13. B(H 11,C 1) 1.0938 0.002448 -0.0036 1.0902 14. B(H 12,C 2) 1.0959 0.002145 -0.0032 1.0927 15. B(H 13,C 3) 1.0976 0.003005 -0.0045 1.0931 16. B(H 14,C 3) 1.0939 0.002902 -0.0043 1.0896 17. B(H 15,C 4) 1.0943 0.002419 -0.0036 1.0907 18. B(H 16,C 4) 1.0960 0.002860 -0.0043 1.0917 19. B(H 17,C 5) 1.0974 0.002813 -0.0042 1.0932 20. B(H 18,C 5) 1.0938 0.002466 -0.0037 1.0902 21. B(H 19,C 6) 1.0959 0.002172 -0.0033 1.0927 22. B(H 20,C 7) 1.0974 0.002853 -0.0043 1.0931 23. B(H 21,C 7) 1.0943 0.003094 -0.0046 1.0897 24. A(C 1,C 0,H 9) 112.07 -0.000506 0.13 112.20 25. A(C 7,C 0,H 9) 111.96 -0.000206 0.11 112.07 26. A(C 1,C 0,H 8) 110.27 0.000336 -0.08 110.20 27. A(H 8,C 0,H 9) 107.87 0.000278 -0.02 107.85 28. A(C 1,C 0,C 7) 104.43 0.000718 -0.36 104.07 29. A(C 7,C 0,H 8) 110.24 -0.000631 0.22 110.46 30. A(C 0,C 1,H 11) 112.17 -0.000630 0.20 112.36 31. A(C 2,C 1,H 11) 113.17 0.001025 -0.40 112.77 32. A(C 0,C 1,H 10) 109.55 -0.000444 0.21 109.76 33. A(C 2,C 1,H 10) 109.57 -0.000393 0.16 109.73 34. A(C 0,C 1,C 2) 104.63 0.000417 -0.26 104.37 35. A(H 10,C 1,H 11) 107.71 -0.000015 0.10 107.81 36. A(C 1,C 2,H 12) 110.04 -0.000218 0.16 110.20 37. A(C 1,C 2,C 6) 105.36 -0.000622 0.00 105.37 38. A(C 3,C 2,C 6) 106.29 0.000112 -0.14 106.14 39. A(C 3,C 2,H 12) 109.23 -0.000646 0.28 109.51 40. A(C 1,C 2,C 3) 114.06 0.000770 -0.24 113.83 41. A(C 6,C 2,H 12) 111.79 0.000663 -0.09 111.70 42. A(H 13,C 3,H 14) 107.05 -0.000192 0.16 107.21 43. A(C 4,C 3,H 14) 111.56 -0.000743 0.01 111.57 44. A(C 2,C 3,H 14) 113.41 0.002108 -0.83 112.58 45. A(C 2,C 3,H 13) 109.00 -0.001072 0.49 109.48 46. A(C 2,C 3,C 4) 106.49 0.000010 -0.12 106.37 47. A(C 4,C 3,H 13) 109.28 -0.000189 0.34 109.63 48. A(C 3,C 4,H 15) 111.90 -0.000227 0.13 112.04 49. A(H 15,C 4,H 16) 107.84 0.000249 -0.01 107.83 50. A(C 5,C 4,H 16) 110.42 0.000458 -0.14 110.28 51. A(C 3,C 4,H 16) 110.32 -0.000586 0.18 110.51 52. A(C 5,C 4,H 15) 111.98 -0.000565 0.17 112.16 53. A(C 3,C 4,C 5) 104.38 0.000665 -0.34 104.04 54. A(C 4,C 5,C 6) 104.62 0.000495 -0.27 104.36 55. A(H 17,C 5,H 18) 107.69 -0.000018 0.11 107.80 56. A(C 6,C 5,H 18) 113.17 0.001006 -0.40 112.78 57. A(C 4,C 5,H 18) 112.19 -0.000656 0.20 112.39 58. A(C 6,C 5,H 17) 109.56 -0.000439 0.17 109.73 59. A(C 4,C 5,H 17) 109.56 -0.000426 0.20 109.75 60. A(C 5,C 6,C 7) 113.99 0.000698 -0.20 113.79 61. A(C 5,C 6,H 19) 110.08 -0.000187 0.14 110.23 62. A(C 2,C 6,H 19) 111.78 0.000653 -0.09 111.69 63. A(C 2,C 6,C 7) 106.31 0.000180 -0.16 106.15 64. A(C 2,C 6,C 5) 105.35 -0.000640 0.00 105.36 65. A(C 7,C 6,H 19) 109.26 -0.000645 0.27 109.53 66. A(H 20,C 7,H 21) 107.01 -0.000219 0.17 107.18 67. A(C 0,C 7,C 6) 106.50 -0.000023 -0.12 106.38 68. A(C 6,C 7,H 21) 113.40 0.002082 -0.83 112.57 69. A(C 0,C 7,H 21) 111.55 -0.000660 -0.01 111.55 70. A(C 6,C 7,H 20) 109.02 -0.001043 0.49 109.51 71. A(C 0,C 7,H 20) 109.30 -0.000214 0.35 109.65 72. D(H 10,C 1,C 0,C 7) -81.15 -0.000314 1.11 -80.05 73. D(H 11,C 1,C 0,C 7) 159.30 0.000404 0.71 160.01 74. D(C 2,C 1,C 0,C 7) 36.24 -0.000761 1.26 37.50 75. D(C 2,C 1,C 0,H 8) -82.18 -0.000587 1.24 -80.94 76. D(C 2,C 1,C 0,H 9) 157.64 -0.000833 1.23 158.87 77. D(H 10,C 1,C 0,H 9) 40.25 -0.000387 1.08 41.33 78. D(H 11,C 1,C 0,H 8) 40.88 0.000578 0.70 41.58 79. D(H 10,C 1,C 0,H 8) 160.43 -0.000141 1.10 161.52 80. D(H 11,C 1,C 0,H 9) -79.30 0.000332 0.69 -78.62 81. D(C 6,C 2,C 1,H 10) 85.99 0.000095 -0.54 85.45 82. D(C 3,C 2,C 1,H 11) -37.61 0.000625 -0.86 -38.47 83. D(C 3,C 2,C 1,C 0) 84.80 0.000724 -1.03 83.77 84. D(C 6,C 2,C 1,C 0) -31.38 0.000576 -0.73 -32.11 85. D(C 6,C 2,C 1,H 11) -153.79 0.000478 -0.56 -154.35 86. D(C 3,C 2,C 1,H 10) -157.83 0.000243 -0.84 -158.67 87. D(H 12,C 2,C 1,H 10) -34.68 -0.000214 -0.53 -35.20 88. D(H 12,C 2,C 1,H 11) 85.54 0.000169 -0.54 85.00 89. D(H 12,C 2,C 1,C 0) -152.05 0.000268 -0.71 -152.76 90. D(H 14,C 3,C 2,C 6) 131.04 -0.000437 0.29 131.32 91. D(H 14,C 3,C 2,C 1) 15.39 -0.000164 0.50 15.90 92. D(H 13,C 3,C 2,H 12) 10.95 0.000426 0.26 11.20 93. D(H 13,C 3,C 2,C 6) -109.82 -0.000077 0.29 -109.53 94. D(H 13,C 3,C 2,C 1) 134.54 0.000196 0.51 135.04 95. D(C 4,C 3,C 2,C 6) 7.96 -0.000846 0.89 8.85 96. D(C 4,C 3,C 2,H 12) 128.73 -0.000344 0.85 129.57 97. D(H 14,C 3,C 2,H 12) -108.20 0.000066 0.25 -107.95 98. D(C 4,C 3,C 2,C 1) -107.68 -0.000573 1.10 -106.58 99. D(C 5,C 4,C 3,C 2) -27.36 0.000988 -1.30 -28.66 100. D(C 5,C 4,C 3,H 13) 90.24 -0.000367 -0.61 89.62 101. D(C 5,C 4,C 3,H 14) -151.59 -0.001177 -0.19 -151.78 102. D(H 16,C 4,C 3,H 14) -32.96 -0.000555 -0.46 -33.42 103. D(H 16,C 4,C 3,H 13) -151.14 0.000254 -0.88 -152.02 104. D(H 16,C 4,C 3,C 2) 91.26 0.001610 -1.57 89.70 105. D(H 15,C 4,C 3,H 14) 87.11 -0.000788 -0.26 86.85 106. D(H 15,C 4,C 3,H 13) -31.07 0.000022 -0.68 -31.75 107. D(H 15,C 4,C 3,C 2) -148.66 0.001377 -1.37 -150.03 108. D(H 18,C 5,C 4,H 16) 40.92 0.000569 0.70 41.63 109. D(H 18,C 5,C 4,H 15) -79.27 0.000316 0.70 -78.57 110. D(H 18,C 5,C 4,C 3) 159.48 0.000481 0.65 160.14 111. D(H 17,C 5,C 4,H 16) 160.47 -0.000159 1.10 161.57 112. D(H 17,C 5,C 4,H 15) 40.28 -0.000412 1.10 41.38 113. D(H 17,C 5,C 4,C 3) -80.97 -0.000247 1.05 -79.92 114. D(C 6,C 5,C 4,C 3) 36.41 -0.000697 1.20 37.62 115. D(C 6,C 5,C 4,H 16) -82.15 -0.000609 1.25 -80.90 116. D(C 6,C 5,C 4,H 15) 157.66 -0.000862 1.25 158.91 117. D(H 19,C 6,C 5,H 17) -34.74 -0.000187 -0.52 -35.26 118. D(H 19,C 6,C 5,C 4) -152.11 0.000254 -0.69 -152.80 119. D(C 7,C 6,C 5,H 18) -37.71 0.000630 -0.84 -38.55 120. D(C 7,C 6,C 5,C 4) 84.72 0.000738 -1.01 83.71 121. D(C 2,C 6,C 5,H 18) -153.88 0.000449 -0.55 -154.42 122. D(C 2,C 6,C 5,H 17) 85.93 0.000116 -0.55 85.39 123. D(C 2,C 6,C 5,C 4) -31.44 0.000557 -0.71 -32.16 124. D(H 19,C 6,C 2,H 12) 14.84 0.000150 -0.17 14.68 125. D(H 19,C 6,C 2,C 3) 133.94 -0.000194 0.03 133.97 126. D(H 19,C 6,C 2,C 1) -104.67 0.000435 -0.31 -104.98 127. D(C 7,C 6,C 2,H 12) 133.99 -0.000157 0.01 134.00 128. D(C 7,C 6,C 2,C 3) -106.91 -0.000500 0.21 -106.70 129. D(C 7,C 6,C 5,H 17) -157.90 0.000297 -0.84 -158.74 130. D(C 7,C 6,C 2,C 1) 14.47 0.000129 -0.13 14.34 131. D(C 5,C 6,C 2,H 12) -104.71 0.000414 -0.30 -105.00 132. D(C 5,C 6,C 2,C 3) 14.39 0.000070 -0.10 14.29 133. D(H 19,C 6,C 5,H 18) 85.45 0.000146 -0.52 84.93 134. D(C 5,C 6,C 2,C 1) 135.78 0.000700 -0.44 135.34 135. D(H 21,C 7,C 6,H 19) -108.38 0.000075 0.28 -108.09 136. D(H 21,C 7,C 6,C 5) 15.24 -0.000164 0.54 15.77 137. D(H 20,C 7,C 6,H 19) 10.73 0.000405 0.31 11.04 138. D(H 20,C 7,C 6,C 5) 134.34 0.000166 0.56 134.90 139. D(H 20,C 7,C 6,C 2) -110.05 -0.000124 0.36 -109.70 140. D(C 0,C 7,C 6,C 5) -107.83 -0.000638 1.16 -106.68 141. D(C 0,C 7,C 6,C 2) 7.77 -0.000929 0.95 8.73 142. D(H 21,C 7,C 0,H 9) 87.17 -0.000831 -0.25 86.92 143. D(H 21,C 7,C 0,H 8) -32.91 -0.000617 -0.44 -33.35 144. D(H 21,C 7,C 0,C 1) -151.36 -0.001102 -0.25 -151.61 145. D(C 0,C 7,C 6,H 19) 128.56 -0.000399 0.90 129.46 146. D(H 20,C 7,C 0,H 9) -30.98 -0.000023 -0.67 -31.65 147. D(H 20,C 7,C 0,H 8) -151.06 0.000191 -0.86 -151.92 148. D(H 20,C 7,C 0,C 1) 90.50 -0.000294 -0.68 89.82 149. D(H 21,C 7,C 6,C 2) 130.84 -0.000455 0.33 131.18 150. D(C 6,C 7,C 0,H 9) -148.62 0.001332 -1.36 -149.98 151. D(C 6,C 7,C 0,H 8) 91.30 0.001545 -1.56 89.74 152. D(C 6,C 7,C 0,C 1) -27.14 0.001060 -1.37 -28.51 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.709132 0.115048 0.826880 C -1.487578 -1.020249 -0.164171 C -0.087098 -0.768140 -0.722859 C 1.044630 -1.326248 0.159829 C 1.702747 -0.120052 0.829946 C 1.483786 1.017132 -0.159357 C 0.084088 0.766620 -0.720867 C -1.048130 1.322791 0.162264 H -1.220711 -0.112775 1.776421 H -2.767293 0.286107 1.027865 H -2.223486 -0.956290 -0.969999 H -1.586266 -2.001512 0.300410 H -0.002435 -1.182897 -1.730211 H 1.776008 -1.841904 -0.467851 H 0.685755 -2.046335 0.894657 H 2.760757 -0.291127 1.032519 H 1.212674 0.104640 1.779268 H 2.221057 0.953970 -0.964009 H 1.582348 1.997725 0.306717 H 0.000571 1.183628 -1.727369 H -1.777706 1.842783 -0.463950 H -0.689056 2.039136 0.900706 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -3.229791 0.217410 1.562576 1 C 6.0000 0 12.011 -2.811115 -1.927992 -0.310239 2 C 6.0000 0 12.011 -0.164591 -1.451573 -1.366006 3 C 6.0000 0 12.011 1.974064 -2.506245 0.302033 4 C 6.0000 0 12.011 3.217725 -0.226865 1.568371 5 C 6.0000 0 12.011 2.803949 1.922100 -0.301140 6 C 6.0000 0 12.011 0.158904 1.448701 -1.362241 7 C 6.0000 0 12.011 -1.980678 2.499712 0.306635 8 H 1.0000 0 1.008 -2.306809 -0.213114 3.356950 9 H 1.0000 0 1.008 -5.229427 0.540663 1.942384 10 H 1.0000 0 1.008 -4.201780 -1.807126 -1.833033 11 H 1.0000 0 1.008 -2.997608 -3.782310 0.567693 12 H 1.0000 0 1.008 -0.004601 -2.235351 -3.269625 13 H 1.0000 0 1.008 3.356169 -3.480694 -0.884111 14 H 1.0000 0 1.008 1.295890 -3.867012 1.690657 15 H 1.0000 0 1.008 5.217076 -0.550150 1.951178 16 H 1.0000 0 1.008 2.291621 0.197740 3.362330 17 H 1.0000 0 1.008 4.197189 1.802742 -1.821713 18 H 1.0000 0 1.008 2.990205 3.775153 0.579611 19 H 1.0000 0 1.008 0.001079 2.236732 -3.264255 20 H 1.0000 0 1.008 -3.359378 3.482355 -0.876738 21 H 1.0000 0 1.008 -1.302127 3.853408 1.702087 ----------------------------------------------------------- | ===================== | | 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 2022/07/20 at 10:52:00.372 ------------------------------------------------- | 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 --acc 1.000000 hostname : compute calculation namespace : cmmd coordinate file : cmmd_XTB.xyz number of atoms : 22 number of electrons : 46 charge : 0 spin : 0.0 first test random number : 0.20986082358594 ID Z sym. atoms 1 6 C 1-8 2 1 H 9-22 ------------------------------------------------- | 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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 46 : : # atomic orbitals 46 : : # shells 30 : : # electrons 46 : : max. iterations 250 : : Hamiltonian GFN2-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 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -24.6527507 -0.246528E+02 0.775E-02 12.20 0.0 T 2 -24.6527568 -0.608020E-05 0.474E-02 12.20 1.0 T 3 -24.6527568 -0.265647E-07 0.598E-03 12.20 3.6 T 4 -24.6527570 -0.153665E-06 0.151E-03 12.20 14.1 T 5 -24.6527570 -0.157229E-07 0.644E-04 12.20 33.1 T 6 -24.6527570 -0.560210E-09 0.142E-04 12.20 149.7 T *** convergence criteria satisfied after 6 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6386117 -17.3775 ... ... ... ... 17 2.0000 -0.4407249 -11.9927 18 2.0000 -0.4305164 -11.7149 19 2.0000 -0.4277443 -11.6395 20 2.0000 -0.4225463 -11.4981 21 2.0000 -0.4193982 -11.4124 22 2.0000 -0.4142442 -11.2722 23 2.0000 -0.4076062 -11.0915 (HOMO) 24 0.0408781 1.1124 (LUMO) 25 0.0515140 1.4018 26 0.0596550 1.6233 27 0.1027448 2.7958 28 0.1145912 3.1182 ... ... ... 46 0.3552409 9.6666 ------------------------------------------------------------- HL-Gap 0.4484843 Eh 12.2039 eV Fermi-level -0.1833640 Eh -4.9896 eV SCC (total) 0 d, 0 h, 0 min, 0.042 sec SCC setup ... 0 min, 0.000 sec ( 0.499%) Dispersion ... 0 min, 0.000 sec ( 0.646%) classical contributions ... 0 min, 0.000 sec ( 0.190%) integral evaluation ... 0 min, 0.004 sec ( 9.702%) iterations ... 0 min, 0.026 sec ( 61.720%) molecular gradient ... 0 min, 0.011 sec ( 26.715%) printout ... 0 min, 0.000 sec ( 0.495%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -24.300403307077 Eh :: :: gradient norm 0.007620048049 Eh/a0 :: :: HOMO-LUMO gap 12.203879484636 eV :: ::.................................................:: :: SCC energy -24.652756983039 Eh :: :: -> isotropic ES 0.002965517129 Eh :: :: -> anisotropic ES 0.006010574820 Eh :: :: -> anisotropic XC 0.013567490970 Eh :: :: -> dispersion -0.016690314510 Eh :: :: repulsion energy 0.352267573070 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -24.300403307077 Eh | | GRADIENT NORM 0.007620048049 Eh/α | | HOMO-LUMO GAP 12.203879484636 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/20 at 10:52:00.430 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.058 sec * cpu-time: 0 d, 0 h, 0 min, 0.040 sec * ratio c/w: 0.688 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.042 sec * cpu-time: 0 d, 0 h, 0 min, 0.024 sec * ratio c/w: 0.569 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -24.300403307080 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 152 Current Energy .... -24.300403307 Eh Current gradient norm .... 0.007620048 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.988765180 Lowest eigenvalues of augmented Hessian: -0.000382973 0.010409959 0.012119171 0.013558327 0.030389913 Length of the computed step .... 0.151175580 The final length of the internal step .... 0.151175580 Converting the step to cartesian space: Initial RMS(Int)= 0.0122619587 Transforming coordinates: Iter 0: RMS(Cart)= 0.0267503367 RMS(Int)= 0.0122383855 Iter 1: RMS(Cart)= 0.0003278653 RMS(Int)= 0.0001820873 Iter 2: RMS(Cart)= 0.0000074846 RMS(Int)= 0.0000044648 Iter 3: RMS(Cart)= 0.0000002006 RMS(Int)= 0.0000001225 Iter 4: RMS(Cart)= 0.0000000051 RMS(Int)= 0.0000000036 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007828520 0.0000050000 NO RMS gradient 0.0003829944 0.0001000000 NO MAX gradient 0.0011360352 0.0003000000 NO RMS step 0.0122619587 0.0020000000 NO MAX step 0.0298810756 0.0040000000 NO ........................................................ Max(Bonds) 0.0027 Max(Angles) 0.78 Max(Dihed) 1.71 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5232 -0.000988 0.0022 1.5254 2. B(C 2,C 1) 1.5287 -0.000415 0.0011 1.5299 3. B(C 3,C 2) 1.5399 -0.000325 0.0016 1.5415 4. B(C 4,C 3) 1.5288 -0.000790 0.0022 1.5310 5. B(C 5,C 4) 1.5231 -0.001027 0.0023 1.5254 6. B(C 6,C 5) 1.5288 -0.000388 0.0011 1.5299 7. B(C 6,C 2) 1.5443 -0.000502 0.0027 1.5470 8. B(C 7,C 6) 1.5399 -0.000353 0.0017 1.5415 9. B(C 7,C 0) 1.5288 -0.000773 0.0022 1.5310 10. B(H 8,C 0) 1.0918 0.000725 -0.0022 1.0896 11. B(H 9,C 0) 1.0906 0.000354 -0.0012 1.0894 12. B(H 10,C 1) 1.0932 0.000619 -0.0019 1.0912 13. B(H 11,C 1) 1.0902 0.000273 -0.0011 1.0891 14. B(H 12,C 2) 1.0927 0.000454 -0.0014 1.0912 15. B(H 13,C 3) 1.0931 0.000828 -0.0025 1.0906 16. B(H 14,C 3) 1.0896 0.000184 -0.0009 1.0887 17. B(H 15,C 4) 1.0907 0.000400 -0.0013 1.0894 18. B(H 16,C 4) 1.0917 0.000699 -0.0021 1.0896 19. B(H 17,C 5) 1.0932 0.000621 -0.0020 1.0912 20. B(H 18,C 5) 1.0902 0.000284 -0.0011 1.0891 21. B(H 19,C 6) 1.0927 0.000455 -0.0014 1.0912 22. B(H 20,C 7) 1.0931 0.000826 -0.0024 1.0906 23. B(H 21,C 7) 1.0897 0.000201 -0.0010 1.0887 24. A(C 1,C 0,H 9) 112.21 -0.000276 0.13 112.34 25. A(C 7,C 0,H 9) 112.07 -0.000017 0.06 112.13 26. A(C 1,C 0,H 8) 110.20 0.000294 -0.12 110.08 27. A(H 8,C 0,H 9) 107.85 -0.000052 0.14 107.98 28. A(C 1,C 0,C 7) 104.07 0.000284 -0.37 103.70 29. A(C 7,C 0,H 8) 110.46 -0.000223 0.15 110.60 30. A(C 0,C 1,H 11) 112.36 -0.000365 0.22 112.58 31. A(C 2,C 1,H 11) 112.78 0.000565 -0.36 112.41 32. A(C 0,C 1,H 10) 109.76 -0.000079 0.09 109.85 33. A(C 2,C 1,H 10) 109.73 -0.000114 0.07 109.81 34. A(C 0,C 1,C 2) 104.37 0.000174 -0.25 104.11 35. A(H 10,C 1,H 11) 107.81 -0.000180 0.23 108.04 36. A(C 1,C 2,H 12) 110.20 -0.000158 0.18 110.38 37. A(C 1,C 2,C 6) 105.37 -0.000159 -0.07 105.29 38. A(C 3,C 2,C 6) 106.14 0.000068 -0.14 106.00 39. A(C 3,C 2,H 12) 109.51 -0.000318 0.28 109.79 40. A(C 1,C 2,C 3) 113.83 0.000292 -0.21 113.62 41. A(C 6,C 2,H 12) 111.71 0.000309 -0.08 111.63 42. A(H 13,C 3,H 14) 107.21 -0.000330 0.33 107.54 43. A(C 4,C 3,H 14) 111.57 -0.000364 0.02 111.59 44. A(C 2,C 3,H 14) 112.58 0.001136 -0.78 111.81 45. A(C 2,C 3,H 13) 109.48 -0.000487 0.40 109.88 46. A(C 2,C 3,C 4) 106.36 -0.000071 -0.12 106.24 47. A(C 4,C 3,H 13) 109.63 0.000101 0.18 109.80 48. A(C 3,C 4,H 15) 112.04 -0.000024 0.09 112.13 49. A(H 15,C 4,H 16) 107.83 -0.000071 0.15 107.98 50. A(C 5,C 4,H 16) 110.28 0.000361 -0.18 110.10 51. A(C 3,C 4,H 16) 110.51 -0.000205 0.11 110.62 52. A(C 5,C 4,H 15) 112.16 -0.000318 0.17 112.33 53. A(C 3,C 4,C 5) 104.03 0.000268 -0.35 103.68 54. A(C 4,C 5,C 6) 104.35 0.000186 -0.25 104.10 55. A(H 17,C 5,H 18) 107.80 -0.000189 0.24 108.04 56. A(C 6,C 5,H 18) 112.78 0.000564 -0.37 112.41 57. A(C 4,C 5,H 18) 112.39 -0.000363 0.22 112.60 58. A(C 6,C 5,H 17) 109.73 -0.000125 0.08 109.81 59. A(C 4,C 5,H 17) 109.76 -0.000071 0.08 109.84 60. A(C 5,C 6,C 7) 113.79 0.000268 -0.18 113.61 61. A(C 5,C 6,H 19) 110.23 -0.000147 0.17 110.40 62. A(C 2,C 6,H 19) 111.69 0.000299 -0.07 111.62 63. A(C 2,C 6,C 7) 106.15 0.000090 -0.14 106.01 64. A(C 2,C 6,C 5) 105.36 -0.000166 -0.07 105.29 65. A(C 7,C 6,H 19) 109.53 -0.000310 0.27 109.79 66. A(H 20,C 7,H 21) 107.18 -0.000349 0.34 107.52 67. A(C 0,C 7,C 6) 106.37 -0.000086 -0.12 106.25 68. A(C 6,C 7,H 21) 112.57 0.001130 -0.78 111.79 69. A(C 0,C 7,H 21) 111.54 -0.000339 0.02 111.57 70. A(C 6,C 7,H 20) 109.51 -0.000459 0.39 109.90 71. A(C 0,C 7,H 20) 109.65 0.000089 0.17 109.82 72. D(H 10,C 1,C 0,C 7) -80.05 -0.000260 1.34 -78.71 73. D(H 11,C 1,C 0,C 7) 160.01 0.000259 0.85 160.85 74. D(C 2,C 1,C 0,C 7) 37.49 -0.000337 1.33 38.83 75. D(C 2,C 1,C 0,H 8) -80.94 -0.000375 1.42 -79.51 76. D(C 2,C 1,C 0,H 9) 158.87 -0.000328 1.25 160.12 77. D(H 10,C 1,C 0,H 9) 41.33 -0.000251 1.25 42.58 78. D(H 11,C 1,C 0,H 8) 41.58 0.000221 0.94 42.51 79. D(H 10,C 1,C 0,H 8) 161.52 -0.000298 1.43 162.95 80. D(H 11,C 1,C 0,H 9) -78.62 0.000268 0.76 -77.86 81. D(C 6,C 2,C 1,H 10) 85.45 0.000179 -0.76 84.69 82. D(C 3,C 2,C 1,H 11) -38.47 0.000379 -0.98 -39.45 83. D(C 3,C 2,C 1,C 0) 83.77 0.000367 -1.08 82.69 84. D(C 6,C 2,C 1,C 0) -32.11 0.000232 -0.76 -32.88 85. D(C 6,C 2,C 1,H 11) -154.35 0.000243 -0.66 -155.01 86. D(C 3,C 2,C 1,H 10) -158.67 0.000315 -1.08 -159.75 87. D(H 12,C 2,C 1,H 10) -35.20 -0.000011 -0.72 -35.93 88. D(H 12,C 2,C 1,H 11) 85.00 0.000053 -0.62 84.38 89. D(H 12,C 2,C 1,C 0) -152.76 0.000042 -0.73 -153.49 90. D(H 14,C 3,C 2,C 6) 131.33 -0.000156 0.38 131.71 91. D(H 14,C 3,C 2,C 1) 15.90 -0.000161 0.67 16.57 92. D(H 13,C 3,C 2,H 12) 11.20 0.000060 0.55 11.75 93. D(H 13,C 3,C 2,C 6) -109.53 -0.000175 0.57 -108.96 94. D(H 13,C 3,C 2,C 1) 135.05 -0.000180 0.85 135.90 95. D(C 4,C 3,C 2,C 6) 8.84 -0.000351 0.92 9.76 96. D(C 4,C 3,C 2,H 12) 129.57 -0.000116 0.90 130.48 97. D(H 14,C 3,C 2,H 12) -107.95 0.000079 0.36 -107.58 98. D(C 4,C 3,C 2,C 1) -106.58 -0.000356 1.21 -105.38 99. D(C 5,C 4,C 3,C 2) -28.66 0.000421 -1.36 -30.01 100. D(C 5,C 4,C 3,H 13) 89.62 -0.000143 -0.86 88.76 101. D(C 5,C 4,C 3,H 14) -151.78 -0.000715 -0.33 -152.11 102. D(H 16,C 4,C 3,H 14) -33.42 -0.000240 -0.68 -34.11 103. D(H 16,C 4,C 3,H 13) -152.02 0.000331 -1.22 -153.24 104. D(H 16,C 4,C 3,C 2) 89.70 0.000895 -1.71 87.99 105. D(H 15,C 4,C 3,H 14) 86.85 -0.000487 -0.36 86.49 106. D(H 15,C 4,C 3,H 13) -31.75 0.000085 -0.90 -32.65 107. D(H 15,C 4,C 3,C 2) -150.03 0.000648 -1.39 -151.42 108. D(H 18,C 5,C 4,H 16) 41.63 0.000209 0.94 42.57 109. D(H 18,C 5,C 4,H 15) -78.57 0.000262 0.77 -77.81 110. D(H 18,C 5,C 4,C 3) 160.14 0.000294 0.79 160.92 111. D(H 17,C 5,C 4,H 16) 161.57 -0.000315 1.44 163.01 112. D(H 17,C 5,C 4,H 15) 41.38 -0.000262 1.26 42.64 113. D(H 17,C 5,C 4,C 3) -79.92 -0.000231 1.28 -78.63 114. D(C 6,C 5,C 4,C 3) 37.61 -0.000310 1.28 38.89 115. D(C 6,C 5,C 4,H 16) -80.90 -0.000395 1.43 -79.46 116. D(C 6,C 5,C 4,H 15) 158.91 -0.000342 1.26 160.16 117. D(H 19,C 6,C 5,H 17) -35.26 -0.000001 -0.71 -35.97 118. D(H 19,C 6,C 5,C 4) -152.80 0.000041 -0.71 -153.51 119. D(C 7,C 6,C 5,H 18) -38.55 0.000368 -0.95 -39.50 120. D(C 7,C 6,C 5,C 4) 83.71 0.000366 -1.06 82.65 121. D(C 2,C 6,C 5,H 18) -154.42 0.000224 -0.63 -155.06 122. D(C 2,C 6,C 5,H 17) 85.39 0.000179 -0.75 84.64 123. D(C 2,C 6,C 5,C 4) -32.16 0.000221 -0.75 -32.90 124. D(H 19,C 6,C 2,H 12) 14.68 0.000078 -0.19 14.48 125. D(H 19,C 6,C 2,C 3) 133.97 -0.000092 0.02 133.99 126. D(H 19,C 6,C 2,C 1) -104.98 0.000198 -0.33 -105.31 127. D(C 7,C 6,C 2,H 12) 134.00 -0.000075 0.00 134.00 128. D(C 7,C 6,C 2,C 3) -106.70 -0.000245 0.22 -106.49 129. D(C 7,C 6,C 5,H 17) -158.74 0.000323 -1.06 -159.81 130. D(C 7,C 6,C 2,C 1) 14.34 0.000046 -0.13 14.21 131. D(C 5,C 6,C 2,H 12) -105.00 0.000195 -0.32 -105.32 132. D(C 5,C 6,C 2,C 3) 14.29 0.000024 -0.10 14.19 133. D(H 19,C 6,C 5,H 18) 84.93 0.000044 -0.60 84.33 134. D(C 5,C 6,C 2,C 1) 135.34 0.000315 -0.45 134.89 135. D(H 21,C 7,C 6,H 19) -108.09 0.000069 0.42 -107.67 136. D(H 21,C 7,C 6,C 5) 15.78 -0.000169 0.71 16.49 137. D(H 20,C 7,C 6,H 19) 11.04 0.000041 0.62 11.65 138. D(H 20,C 7,C 6,C 5) 134.90 -0.000196 0.91 135.81 139. D(H 20,C 7,C 6,C 2) -109.70 -0.000199 0.64 -109.06 140. D(C 0,C 7,C 6,C 5) -106.68 -0.000381 1.25 -105.42 141. D(C 0,C 7,C 6,C 2) 8.73 -0.000384 0.98 9.71 142. D(H 21,C 7,C 0,H 9) 86.93 -0.000509 -0.36 86.56 143. D(H 21,C 7,C 0,H 8) -33.35 -0.000278 -0.67 -34.03 144. D(H 21,C 7,C 0,C 1) -151.61 -0.000673 -0.40 -152.01 145. D(C 0,C 7,C 6,H 19) 129.46 -0.000143 0.96 130.41 146. D(H 20,C 7,C 0,H 9) -31.65 0.000077 -0.91 -32.55 147. D(H 20,C 7,C 0,H 8) -151.93 0.000308 -1.22 -153.15 148. D(H 20,C 7,C 0,C 1) 89.82 -0.000087 -0.95 88.87 149. D(H 21,C 7,C 6,C 2) 131.18 -0.000172 0.44 131.62 150. D(C 6,C 7,C 0,H 9) -149.98 0.000623 -1.39 -151.37 151. D(C 6,C 7,C 0,H 8) 89.74 0.000854 -1.70 88.04 152. D(C 6,C 7,C 0,C 1) -28.51 0.000459 -1.43 -29.94 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.688892 0.110555 0.838929 C -1.487880 -1.018290 -0.167108 C -0.088001 -0.769291 -0.731798 C 1.043682 -1.325583 0.154806 C 1.683125 -0.115834 0.841502 C 1.484275 1.015358 -0.162300 C 0.085172 0.767987 -0.729671 C -1.047503 1.322045 0.157119 H -1.173838 -0.122387 1.770474 H -2.740485 0.277951 1.068830 H -2.227954 -0.939663 -0.965143 H -1.583761 -2.004133 0.285749 H -0.005328 -1.182022 -1.738588 H 1.784243 -1.833370 -0.464143 H 0.671687 -2.047435 0.879948 H 2.734248 -0.283624 1.073308 H 1.166063 0.114491 1.772522 H 2.225628 0.937925 -0.959263 H 1.579857 2.000291 0.292581 H 0.003743 1.183225 -1.735509 H -1.786675 1.833075 -0.460894 H -0.675878 2.040782 0.885491 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -3.191544 0.208918 1.585346 1 C 6.0000 0 12.011 -2.811685 -1.924289 -0.315789 2 C 6.0000 0 12.011 -0.166298 -1.453750 -1.382898 3 C 6.0000 0 12.011 1.972274 -2.504988 0.292540 4 C 6.0000 0 12.011 3.180646 -0.218895 1.590208 5 C 6.0000 0 12.011 2.804874 1.918749 -0.306702 6 C 6.0000 0 12.011 0.160952 1.451284 -1.378878 7 C 6.0000 0 12.011 -1.979494 2.498302 0.296912 8 H 1.0000 0 1.008 -2.218232 -0.231278 3.345711 9 H 1.0000 0 1.008 -5.178766 0.525251 2.019796 10 H 1.0000 0 1.008 -4.210223 -1.775706 -1.823857 11 H 1.0000 0 1.008 -2.992874 -3.787262 0.539987 12 H 1.0000 0 1.008 -0.010068 -2.233698 -3.285455 13 H 1.0000 0 1.008 3.371731 -3.464568 -0.877104 14 H 1.0000 0 1.008 1.269305 -3.869091 1.662860 15 H 1.0000 0 1.008 5.166981 -0.535973 2.028259 16 H 1.0000 0 1.008 2.203539 0.216357 3.349582 17 H 1.0000 0 1.008 4.205828 1.772422 -1.812745 18 H 1.0000 0 1.008 2.985498 3.780001 0.552897 19 H 1.0000 0 1.008 0.007074 2.235971 -3.279636 20 H 1.0000 0 1.008 -3.376327 3.464009 -0.870964 21 H 1.0000 0 1.008 -1.277225 3.856519 1.673335 ----------------------------------------------------------- | ===================== | | 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 2022/07/20 at 10:52:00.553 ------------------------------------------------- | 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 --acc 1.000000 hostname : compute calculation namespace : cmmd coordinate file : cmmd_XTB.xyz number of atoms : 22 number of electrons : 46 charge : 0 spin : 0.0 first test random number : 0.94802716599394 ID Z sym. atoms 1 6 C 1-8 2 1 H 9-22 ------------------------------------------------- | 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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 46 : : # atomic orbitals 46 : : # shells 30 : : # electrons 46 : : max. iterations 250 : : Hamiltonian GFN2-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 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -24.6543578 -0.246544E+02 0.658E-02 12.17 0.0 T 2 -24.6543596 -0.175496E-05 0.395E-02 12.18 1.0 T 3 -24.6543596 -0.414442E-09 0.380E-03 12.18 5.6 T 4 -24.6543597 -0.162780E-06 0.129E-03 12.18 16.5 T 5 -24.6543597 -0.720550E-08 0.496E-04 12.18 43.0 T 6 -24.6543597 -0.330889E-09 0.108E-04 12.18 196.5 T *** convergence criteria satisfied after 6 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6383651 -17.3708 ... ... ... ... 17 2.0000 -0.4407360 -11.9930 18 2.0000 -0.4298123 -11.6958 19 2.0000 -0.4272048 -11.6248 20 2.0000 -0.4225013 -11.4968 21 2.0000 -0.4195723 -11.4171 22 2.0000 -0.4150140 -11.2931 23 2.0000 -0.4079907 -11.1020 (HOMO) 24 0.0395180 1.0753 (LUMO) 25 0.0513958 1.3986 26 0.0606660 1.6508 27 0.1042374 2.8364 28 0.1142469 3.1088 ... ... ... 46 0.3581152 9.7448 ------------------------------------------------------------- HL-Gap 0.4475087 Eh 12.1773 eV Fermi-level -0.1842364 Eh -5.0133 eV SCC (total) 0 d, 0 h, 0 min, 0.022 sec SCC setup ... 0 min, 0.000 sec ( 0.836%) Dispersion ... 0 min, 0.000 sec ( 0.822%) classical contributions ... 0 min, 0.000 sec ( 0.306%) integral evaluation ... 0 min, 0.004 sec ( 16.145%) iterations ... 0 min, 0.008 sec ( 34.823%) molecular gradient ... 0 min, 0.010 sec ( 46.270%) printout ... 0 min, 0.000 sec ( 0.757%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -24.300625110612 Eh :: :: gradient norm 0.003156696089 Eh/a0 :: :: HOMO-LUMO gap 12.177332188715 eV :: ::.................................................:: :: SCC energy -24.654359728011 Eh :: :: -> isotropic ES 0.003027973490 Eh :: :: -> anisotropic ES 0.005973133734 Eh :: :: -> anisotropic XC 0.013522639887 Eh :: :: -> dispersion -0.016724130304 Eh :: :: repulsion energy 0.353649214559 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -24.300625110612 Eh | | GRADIENT NORM 0.003156696089 Eh/α | | HOMO-LUMO GAP 12.177332188715 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/20 at 10:52:00.589 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.036 sec * cpu-time: 0 d, 0 h, 0 min, 0.036 sec * ratio c/w: 0.985 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.023 sec * cpu-time: 0 d, 0 h, 0 min, 0.022 sec * ratio c/w: 0.975 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -24.300625110610 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 152 Current Energy .... -24.300625111 Eh Current gradient norm .... 0.003156696 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.998072226 Lowest eigenvalues of augmented Hessian: -0.000046364 0.007987686 0.011878199 0.013558429 0.030389386 Length of the computed step .... 0.062183004 The final length of the internal step .... 0.062183004 Converting the step to cartesian space: Initial RMS(Int)= 0.0050437077 Transforming coordinates: Iter 0: RMS(Cart)= 0.0086300932 RMS(Int)= 0.0050405579 Iter 1: RMS(Cart)= 0.0000326254 RMS(Int)= 0.0000184461 Iter 2: RMS(Cart)= 0.0000002433 RMS(Int)= 0.0000001581 Iter 3: RMS(Cart)= 0.0000000020 RMS(Int)= 0.0000000012 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002218035 0.0000050000 NO RMS gradient 0.0001773923 0.0001000000 NO MAX gradient 0.0006093790 0.0003000000 NO RMS step 0.0050437077 0.0020000000 NO MAX step 0.0108650629 0.0040000000 NO ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.17 Max(Dihed) 0.62 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5254 0.000434 -0.0003 1.5251 2. B(C 2,C 1) 1.5299 0.000117 0.0001 1.5300 3. B(C 3,C 2) 1.5415 0.000198 0.0001 1.5416 4. B(C 4,C 3) 1.5310 0.000609 -0.0005 1.5305 5. B(C 5,C 4) 1.5254 0.000428 -0.0003 1.5251 6. B(C 6,C 5) 1.5299 0.000130 0.0001 1.5300 7. B(C 6,C 2) 1.5470 0.000235 0.0004 1.5474 8. B(C 7,C 6) 1.5415 0.000218 0.0001 1.5416 9. B(C 7,C 0) 1.5310 0.000602 -0.0005 1.5305 10. B(H 8,C 0) 1.0896 -0.000237 -0.0000 1.0896 11. B(H 9,C 0) 1.0894 -0.000312 0.0002 1.0896 12. B(H 10,C 1) 1.0912 -0.000336 0.0002 1.0914 13. B(H 11,C 1) 1.0891 -0.000364 0.0003 1.0894 14. B(H 12,C 2) 1.0912 -0.000320 0.0002 1.0915 15. B(H 13,C 3) 1.0906 -0.000256 -0.0000 1.0906 16. B(H 14,C 3) 1.0887 -0.000503 0.0005 1.0892 17. B(H 15,C 4) 1.0894 -0.000315 0.0002 1.0896 18. B(H 16,C 4) 1.0896 -0.000264 0.0000 1.0896 19. B(H 17,C 5) 1.0912 -0.000339 0.0002 1.0914 20. B(H 18,C 5) 1.0891 -0.000365 0.0003 1.0894 21. B(H 19,C 6) 1.0912 -0.000328 0.0003 1.0915 22. B(H 20,C 7) 1.0906 -0.000226 -0.0001 1.0906 23. B(H 21,C 7) 1.0887 -0.000531 0.0006 1.0892 24. A(C 1,C 0,H 9) 112.34 -0.000105 0.06 112.40 25. A(C 7,C 0,H 9) 112.14 0.000015 0.02 112.16 26. A(C 1,C 0,H 8) 110.08 0.000175 -0.07 110.01 27. A(H 8,C 0,H 9) 107.98 -0.000088 0.08 108.06 28. A(C 1,C 0,C 7) 103.69 0.000025 -0.13 103.56 29. A(C 7,C 0,H 8) 110.60 -0.000012 0.03 110.63 30. A(C 0,C 1,H 11) 112.58 -0.000120 0.13 112.71 31. A(C 2,C 1,H 11) 112.42 0.000102 -0.06 112.36 32. A(C 0,C 1,H 10) 109.85 0.000158 -0.07 109.78 33. A(C 2,C 1,H 10) 109.81 0.000134 -0.06 109.75 34. A(C 0,C 1,C 2) 104.10 -0.000111 -0.05 104.05 35. A(H 10,C 1,H 11) 108.04 -0.000147 0.10 108.13 36. A(C 1,C 2,H 12) 110.38 0.000013 0.04 110.42 37. A(C 1,C 2,C 6) 105.29 0.000113 -0.06 105.23 38. A(C 3,C 2,C 6) 106.00 0.000079 -0.06 105.94 39. A(C 3,C 2,H 12) 109.79 0.000025 0.06 109.84 40. A(C 1,C 2,C 3) 113.62 -0.000204 0.01 113.64 41. A(C 6,C 2,H 12) 111.63 -0.000022 -0.00 111.63 42. A(H 13,C 3,H 14) 107.54 -0.000195 0.14 107.68 43. A(C 4,C 3,H 14) 111.58 -0.000125 0.07 111.66 44. A(C 2,C 3,H 14) 111.81 0.000229 -0.17 111.64 45. A(C 2,C 3,H 13) 109.88 0.000033 0.03 109.92 46. A(C 2,C 3,C 4) 106.23 -0.000157 -0.01 106.21 47. A(C 4,C 3,H 13) 109.81 0.000226 -0.06 109.75 48. A(C 3,C 4,H 15) 112.13 0.000018 0.03 112.16 49. A(H 15,C 4,H 16) 107.98 -0.000096 0.08 108.06 50. A(C 5,C 4,H 16) 110.10 0.000191 -0.09 110.01 51. A(C 3,C 4,H 16) 110.61 -0.000011 0.02 110.63 52. A(C 5,C 4,H 15) 112.34 -0.000114 0.07 112.41 53. A(C 3,C 4,C 5) 103.67 0.000024 -0.12 103.55 54. A(C 4,C 5,C 6) 104.08 -0.000116 -0.05 104.04 55. A(H 17,C 5,H 18) 108.03 -0.000151 0.10 108.14 56. A(C 6,C 5,H 18) 112.42 0.000101 -0.06 112.36 57. A(C 4,C 5,H 18) 112.60 -0.000110 0.12 112.73 58. A(C 6,C 5,H 17) 109.81 0.000139 -0.06 109.75 59. A(C 4,C 5,H 17) 109.84 0.000153 -0.07 109.77 60. A(C 5,C 6,C 7) 113.61 -0.000204 0.02 113.63 61. A(C 5,C 6,H 19) 110.40 0.000014 0.03 110.43 62. A(C 2,C 6,H 19) 111.62 -0.000027 0.00 111.62 63. A(C 2,C 6,C 7) 106.00 0.000077 -0.06 105.95 64. A(C 2,C 6,C 5) 105.28 0.000112 -0.05 105.23 65. A(C 7,C 6,H 19) 109.79 0.000030 0.05 109.85 66. A(H 20,C 7,H 21) 107.53 -0.000202 0.14 107.67 67. A(C 0,C 7,C 6) 106.24 -0.000161 -0.02 106.22 68. A(C 6,C 7,H 21) 111.80 0.000232 -0.17 111.63 69. A(C 0,C 7,H 21) 111.56 -0.000131 0.08 111.64 70. A(C 6,C 7,H 20) 109.90 0.000045 0.02 109.93 71. A(C 0,C 7,H 20) 109.83 0.000229 -0.07 109.76 72. D(H 10,C 1,C 0,C 7) -78.71 -0.000112 0.55 -78.15 73. D(H 11,C 1,C 0,C 7) 160.85 0.000044 0.39 161.24 74. D(C 2,C 1,C 0,C 7) 38.82 0.000059 0.42 39.24 75. D(C 2,C 1,C 0,H 8) -79.51 -0.000024 0.49 -79.02 76. D(C 2,C 1,C 0,H 9) 160.12 0.000037 0.40 160.51 77. D(H 10,C 1,C 0,H 9) 42.59 -0.000134 0.53 43.12 78. D(H 11,C 1,C 0,H 8) 42.51 -0.000039 0.46 42.97 79. D(H 10,C 1,C 0,H 8) 162.96 -0.000195 0.62 163.58 80. D(H 11,C 1,C 0,H 9) -77.86 0.000022 0.37 -77.49 81. D(C 6,C 2,C 1,H 10) 84.69 0.000145 -0.36 84.33 82. D(C 3,C 2,C 1,H 11) -39.45 0.000179 -0.41 -39.86 83. D(C 3,C 2,C 1,C 0) 82.69 0.000017 -0.32 82.37 84. D(C 6,C 2,C 1,C 0) -32.87 -0.000043 -0.22 -33.09 85. D(C 6,C 2,C 1,H 11) -155.01 0.000118 -0.32 -155.32 86. D(C 3,C 2,C 1,H 10) -159.75 0.000205 -0.46 -160.21 87. D(H 12,C 2,C 1,H 10) -35.93 0.000097 -0.34 -36.27 88. D(H 12,C 2,C 1,H 11) 84.38 0.000071 -0.30 84.08 89. D(H 12,C 2,C 1,C 0) -153.49 -0.000090 -0.20 -153.69 90. D(H 14,C 3,C 2,C 6) 131.71 -0.000074 0.29 132.00 91. D(H 14,C 3,C 2,C 1) 16.57 -0.000153 0.38 16.96 92. D(H 13,C 3,C 2,H 12) 11.75 -0.000116 0.37 12.12 93. D(H 13,C 3,C 2,C 6) -108.96 -0.000150 0.37 -108.59 94. D(H 13,C 3,C 2,C 1) 135.90 -0.000229 0.47 136.37 95. D(C 4,C 3,C 2,C 6) 9.76 0.000046 0.31 10.07 96. D(C 4,C 3,C 2,H 12) 130.47 0.000080 0.31 130.78 97. D(H 14,C 3,C 2,H 12) -107.58 -0.000041 0.28 -107.29 98. D(C 4,C 3,C 2,C 1) -105.38 -0.000033 0.41 -104.97 99. D(C 5,C 4,C 3,C 2) -30.01 -0.000068 -0.44 -30.45 100. D(C 5,C 4,C 3,H 13) 88.76 0.000001 -0.44 88.32 101. D(C 5,C 4,C 3,H 14) -152.10 -0.000173 -0.26 -152.36 102. D(H 16,C 4,C 3,H 14) -34.11 0.000058 -0.42 -34.53 103. D(H 16,C 4,C 3,H 13) -153.24 0.000233 -0.60 -153.84 104. D(H 16,C 4,C 3,C 2) 87.98 0.000164 -0.60 87.38 105. D(H 15,C 4,C 3,H 14) 86.49 -0.000060 -0.28 86.20 106. D(H 15,C 4,C 3,H 13) -32.65 0.000115 -0.46 -33.11 107. D(H 15,C 4,C 3,C 2) -151.42 0.000046 -0.46 -151.88 108. D(H 18,C 5,C 4,H 16) 42.57 -0.000044 0.46 43.02 109. D(H 18,C 5,C 4,H 15) -77.81 0.000022 0.37 -77.44 110. D(H 18,C 5,C 4,C 3) 160.92 0.000047 0.37 161.29 111. D(H 17,C 5,C 4,H 16) 163.01 -0.000202 0.62 163.63 112. D(H 17,C 5,C 4,H 15) 42.64 -0.000136 0.53 43.17 113. D(H 17,C 5,C 4,C 3) -78.63 -0.000111 0.53 -78.10 114. D(C 6,C 5,C 4,C 3) 38.89 0.000060 0.40 39.29 115. D(C 6,C 5,C 4,H 16) -79.46 -0.000031 0.49 -78.98 116. D(C 6,C 5,C 4,H 15) 160.16 0.000035 0.40 160.56 117. D(H 19,C 6,C 5,H 17) -35.97 0.000094 -0.33 -36.31 118. D(H 19,C 6,C 5,C 4) -153.51 -0.000086 -0.20 -153.71 119. D(C 7,C 6,C 5,H 18) -39.50 0.000166 -0.39 -39.90 120. D(C 7,C 6,C 5,C 4) 82.65 0.000014 -0.30 82.35 121. D(C 2,C 6,C 5,H 18) -155.06 0.000108 -0.30 -155.36 122. D(C 2,C 6,C 5,H 17) 84.64 0.000137 -0.35 84.29 123. D(C 2,C 6,C 5,C 4) -32.90 -0.000044 -0.21 -33.11 124. D(H 19,C 6,C 2,H 12) 14.48 0.000023 -0.09 14.39 125. D(H 19,C 6,C 2,C 3) 133.99 0.000089 -0.06 133.93 126. D(H 19,C 6,C 2,C 1) -105.31 -0.000051 -0.10 -105.41 127. D(C 7,C 6,C 2,H 12) 134.00 0.000092 -0.07 133.93 128. D(C 7,C 6,C 2,C 3) -106.49 0.000159 -0.04 -106.53 129. D(C 7,C 6,C 5,H 17) -159.81 0.000194 -0.44 -160.25 130. D(C 7,C 6,C 2,C 1) 14.21 0.000019 -0.08 14.14 131. D(C 5,C 6,C 2,H 12) -105.32 -0.000049 -0.10 -105.41 132. D(C 5,C 6,C 2,C 3) 14.19 0.000018 -0.07 14.13 133. D(H 19,C 6,C 5,H 18) 84.34 0.000066 -0.29 84.05 134. D(C 5,C 6,C 2,C 1) 134.89 -0.000122 -0.11 134.79 135. D(H 21,C 7,C 6,H 19) -107.67 -0.000055 0.32 -107.36 136. D(H 21,C 7,C 6,C 5) 16.50 -0.000162 0.41 16.90 137. D(H 20,C 7,C 6,H 19) 11.65 -0.000130 0.40 12.05 138. D(H 20,C 7,C 6,C 5) 135.82 -0.000237 0.50 136.31 139. D(H 20,C 7,C 6,C 2) -109.06 -0.000160 0.41 -108.65 140. D(C 0,C 7,C 6,C 5) -105.42 -0.000033 0.42 -105.00 141. D(C 0,C 7,C 6,C 2) 9.70 0.000044 0.33 10.04 142. D(H 21,C 7,C 0,H 9) 86.57 -0.000062 -0.30 86.27 143. D(H 21,C 7,C 0,H 8) -34.03 0.000049 -0.43 -34.46 144. D(H 21,C 7,C 0,C 1) -152.00 -0.000164 -0.29 -152.29 145. D(C 0,C 7,C 6,H 19) 130.41 0.000074 0.33 130.74 146. D(H 20,C 7,C 0,H 9) -32.55 0.000123 -0.48 -33.04 147. D(H 20,C 7,C 0,H 8) -153.15 0.000234 -0.62 -153.77 148. D(H 20,C 7,C 0,C 1) 88.88 0.000021 -0.48 88.40 149. D(H 21,C 7,C 6,C 2) 131.62 -0.000085 0.32 131.94 150. D(C 6,C 7,C 0,H 9) -151.36 0.000040 -0.47 -151.83 151. D(C 6,C 7,C 0,H 8) 88.04 0.000151 -0.60 87.44 152. D(C 6,C 7,C 0,C 1) -29.94 -0.000062 -0.46 -30.40 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.683044 0.109671 0.842540 C -1.487918 -1.016665 -0.166983 C -0.088217 -0.769447 -0.733107 C 1.044132 -1.324679 0.153495 C 1.677508 -0.115054 0.844955 C 1.484328 1.013785 -0.162146 C 0.085421 0.768184 -0.730926 C -1.048036 1.321107 0.155745 H -1.159198 -0.124866 1.768748 H -2.733089 0.276104 1.081191 H -2.228551 -0.930780 -0.963992 H -1.585189 -2.004851 0.281233 H -0.006427 -1.182147 -1.740251 H 1.788442 -1.826774 -0.465552 H 0.670352 -2.050064 0.874996 H 2.727029 -0.281989 1.085508 H 1.151587 0.116998 1.770600 H 2.226192 0.929376 -0.958172 H 1.581191 2.000949 0.288380 H 0.004934 1.183520 -1.737080 H -1.791083 1.825917 -0.462620 H -0.674835 2.043756 0.880278 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -3.180492 0.207249 1.592169 1 C 6.0000 0 12.011 -2.811758 -1.921218 -0.315552 2 C 6.0000 0 12.011 -0.166705 -1.454045 -1.385371 3 C 6.0000 0 12.011 1.973124 -2.503281 0.290064 4 C 6.0000 0 12.011 3.170030 -0.217421 1.596733 5 C 6.0000 0 12.011 2.804973 1.915776 -0.306412 6 C 6.0000 0 12.011 0.161423 1.451657 -1.381250 7 C 6.0000 0 12.011 -1.980501 2.496531 0.294315 8 H 1.0000 0 1.008 -2.190567 -0.235963 3.342448 9 H 1.0000 0 1.008 -5.164789 0.521760 2.043156 10 H 1.0000 0 1.008 -4.211351 -1.758920 -1.821681 11 H 1.0000 0 1.008 -2.995572 -3.788619 0.531453 12 H 1.0000 0 1.008 -0.012145 -2.233934 -3.288598 13 H 1.0000 0 1.008 3.379665 -3.452103 -0.879766 14 H 1.0000 0 1.008 1.266782 -3.874059 1.653503 15 H 1.0000 0 1.008 5.153339 -0.532883 2.051313 16 H 1.0000 0 1.008 2.176185 0.221094 3.345950 17 H 1.0000 0 1.008 4.206893 1.756266 -1.810683 18 H 1.0000 0 1.008 2.988019 3.781246 0.544960 19 H 1.0000 0 1.008 0.009323 2.236529 -3.282606 20 H 1.0000 0 1.008 -3.384657 3.450483 -0.874225 21 H 1.0000 0 1.008 -1.275254 3.862140 1.663485 ----------------------------------------------------------- | ===================== | | 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 2022/07/20 at 10:52:00.703 ------------------------------------------------- | 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 --acc 1.000000 hostname : compute calculation namespace : cmmd coordinate file : cmmd_XTB.xyz number of atoms : 22 number of electrons : 46 charge : 0 spin : 0.0 first test random number : 0.74729123045172 ID Z sym. atoms 1 6 C 1-8 2 1 H 9-22 ------------------------------------------------- | 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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 46 : : # atomic orbitals 46 : : # shells 30 : : # electrons 46 : : max. iterations 250 : : Hamiltonian GFN2-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 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -24.6540796 -0.246541E+02 0.226E-02 12.18 0.0 T 2 -24.6540797 -0.953014E-07 0.134E-02 12.18 1.6 T 3 -24.6540797 0.507740E-09 0.119E-03 12.18 17.9 T 4 -24.6540797 -0.195129E-07 0.408E-04 12.18 52.2 T 5 -24.6540797 -0.218265E-09 0.923E-05 12.18 231.0 T *** convergence criteria satisfied after 5 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6384597 -17.3734 ... ... ... ... 17 2.0000 -0.4407735 -11.9941 18 2.0000 -0.4297046 -11.6929 19 2.0000 -0.4270624 -11.6210 20 2.0000 -0.4224742 -11.4961 21 2.0000 -0.4196085 -11.4181 22 2.0000 -0.4152110 -11.2985 23 2.0000 -0.4080611 -11.1039 (HOMO) 24 0.0395512 1.0762 (LUMO) 25 0.0511671 1.3923 26 0.0611952 1.6652 27 0.1039409 2.8284 28 0.1142742 3.1096 ... ... ... 46 0.3580815 9.7439 ------------------------------------------------------------- HL-Gap 0.4476123 Eh 12.1802 eV Fermi-level -0.1842549 Eh -5.0138 eV SCC (total) 0 d, 0 h, 0 min, 0.022 sec SCC setup ... 0 min, 0.000 sec ( 0.901%) Dispersion ... 0 min, 0.000 sec ( 0.898%) classical contributions ... 0 min, 0.000 sec ( 0.337%) integral evaluation ... 0 min, 0.004 sec ( 17.102%) iterations ... 0 min, 0.007 sec ( 31.886%) molecular gradient ... 0 min, 0.010 sec ( 47.804%) printout ... 0 min, 0.000 sec ( 1.018%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -24.300658534303 Eh :: :: gradient norm 0.002375951206 Eh/a0 :: :: HOMO-LUMO gap 12.180150127500 eV :: ::.................................................:: :: SCC energy -24.654079723102 Eh :: :: -> isotropic ES 0.003027164547 Eh :: :: -> anisotropic ES 0.005960974459 Eh :: :: -> anisotropic XC 0.013539721725 Eh :: :: -> dispersion -0.016736329804 Eh :: :: repulsion energy 0.353336033641 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -24.300658534303 Eh | | GRADIENT NORM 0.002375951206 Eh/α | | HOMO-LUMO GAP 12.180150127500 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/20 at 10:52:00.740 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.037 sec * cpu-time: 0 d, 0 h, 0 min, 0.036 sec * ratio c/w: 0.984 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.022 sec * cpu-time: 0 d, 0 h, 0 min, 0.021 sec * ratio c/w: 0.977 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -24.300658534300 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 152 Current Energy .... -24.300658534 Eh Current gradient norm .... 0.002375951 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.997981064 Lowest eigenvalues of augmented Hessian: -0.000032000 0.005055029 0.012132475 0.013559022 0.030388847 Length of the computed step .... 0.063640660 The final length of the internal step .... 0.063640660 Converting the step to cartesian space: Initial RMS(Int)= 0.0051619391 Transforming coordinates: Iter 0: RMS(Cart)= 0.0073889616 RMS(Int)= 0.0051592765 Iter 1: RMS(Cart)= 0.0000245340 RMS(Int)= 0.0000145627 Iter 2: RMS(Cart)= 0.0000001640 RMS(Int)= 0.0000001271 Iter 3: RMS(Cart)= 0.0000000013 RMS(Int)= 0.0000000008 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000334237 0.0000050000 NO RMS gradient 0.0001165213 0.0001000000 NO MAX gradient 0.0004043704 0.0003000000 NO RMS step 0.0051619391 0.0020000000 NO MAX step 0.0117374549 0.0040000000 NO ........................................................ Max(Bonds) 0.0009 Max(Angles) 0.16 Max(Dihed) 0.67 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5251 0.000327 -0.0007 1.5244 2. B(C 2,C 1) 1.5300 0.000124 -0.0001 1.5298 3. B(C 3,C 2) 1.5416 0.000154 -0.0002 1.5415 4. B(C 4,C 3) 1.5305 0.000404 -0.0009 1.5296 5. B(C 5,C 4) 1.5251 0.000328 -0.0007 1.5244 6. B(C 6,C 5) 1.5300 0.000125 -0.0001 1.5298 7. B(C 6,C 2) 1.5474 0.000110 0.0003 1.5477 8. B(C 7,C 6) 1.5416 0.000165 -0.0002 1.5415 9. B(C 7,C 0) 1.5305 0.000401 -0.0009 1.5296 10. B(H 8,C 0) 1.0896 -0.000192 0.0003 1.0899 11. B(H 9,C 0) 1.0896 -0.000132 0.0003 1.0899 12. B(H 10,C 1) 1.0914 -0.000227 0.0005 1.0918 13. B(H 11,C 1) 1.0894 -0.000134 0.0003 1.0897 14. B(H 12,C 2) 1.0915 -0.000166 0.0004 1.0919 15. B(H 13,C 3) 1.0906 -0.000212 0.0003 1.0909 16. B(H 14,C 3) 1.0892 -0.000184 0.0005 1.0897 17. B(H 15,C 4) 1.0896 -0.000137 0.0003 1.0899 18. B(H 16,C 4) 1.0896 -0.000199 0.0003 1.0899 19. B(H 17,C 5) 1.0914 -0.000227 0.0005 1.0918 20. B(H 18,C 5) 1.0894 -0.000136 0.0003 1.0897 21. B(H 19,C 6) 1.0915 -0.000169 0.0004 1.0919 22. B(H 20,C 7) 1.0906 -0.000202 0.0003 1.0909 23. B(H 21,C 7) 1.0892 -0.000193 0.0005 1.0897 24. A(C 1,C 0,H 9) 112.40 -0.000055 0.07 112.47 25. A(C 7,C 0,H 9) 112.16 0.000003 0.03 112.19 26. A(C 1,C 0,H 8) 110.01 0.000080 -0.07 109.94 27. A(H 8,C 0,H 9) 108.06 -0.000024 0.05 108.11 28. A(C 1,C 0,C 7) 103.56 -0.000002 -0.11 103.45 29. A(C 7,C 0,H 8) 110.63 0.000002 0.02 110.65 30. A(C 0,C 1,H 11) 112.71 -0.000049 0.16 112.87 31. A(C 2,C 1,H 11) 112.36 -0.000019 0.03 112.39 32. A(C 0,C 1,H 10) 109.78 0.000122 -0.13 109.65 33. A(C 2,C 1,H 10) 109.75 0.000151 -0.13 109.61 34. A(C 0,C 1,C 2) 104.04 -0.000123 -0.01 104.03 35. A(H 10,C 1,H 11) 108.13 -0.000071 0.07 108.21 36. A(C 1,C 2,H 12) 110.42 0.000052 -0.01 110.41 37. A(C 1,C 2,C 6) 105.23 0.000098 -0.06 105.17 38. A(C 3,C 2,C 6) 105.94 0.000039 -0.05 105.89 39. A(C 3,C 2,H 12) 109.84 0.000080 -0.00 109.84 40. A(C 1,C 2,C 3) 113.64 -0.000202 0.08 113.72 41. A(C 6,C 2,H 12) 111.63 -0.000073 0.03 111.66 42. A(H 13,C 3,H 14) 107.67 -0.000075 0.10 107.77 43. A(C 4,C 3,H 14) 111.66 -0.000065 0.13 111.79 44. A(C 2,C 3,H 14) 111.64 -0.000014 -0.04 111.60 45. A(C 2,C 3,H 13) 109.92 0.000125 -0.07 109.84 46. A(C 2,C 3,C 4) 106.21 -0.000107 0.00 106.21 47. A(C 4,C 3,H 13) 109.75 0.000146 -0.14 109.61 48. A(C 3,C 4,H 15) 112.16 0.000007 0.03 112.20 49. A(H 15,C 4,H 16) 108.06 -0.000027 0.06 108.12 50. A(C 5,C 4,H 16) 110.01 0.000081 -0.08 109.93 51. A(C 3,C 4,H 16) 110.63 -0.000000 0.01 110.64 52. A(C 5,C 4,H 15) 112.41 -0.000054 0.07 112.48 53. A(C 3,C 4,C 5) 103.55 -0.000003 -0.10 103.45 54. A(C 4,C 5,C 6) 104.03 -0.000124 -0.01 104.03 55. A(H 17,C 5,H 18) 108.14 -0.000070 0.07 108.21 56. A(C 6,C 5,H 18) 112.36 -0.000022 0.03 112.39 57. A(C 4,C 5,H 18) 112.73 -0.000041 0.15 112.88 58. A(C 6,C 5,H 17) 109.75 0.000155 -0.14 109.62 59. A(C 4,C 5,H 17) 109.77 0.000115 -0.12 109.65 60. A(C 5,C 6,C 7) 113.63 -0.000201 0.08 113.72 61. A(C 5,C 6,H 19) 110.43 0.000053 -0.02 110.41 62. A(C 2,C 6,H 19) 111.63 -0.000075 0.04 111.66 63. A(C 2,C 6,C 7) 105.94 0.000038 -0.05 105.90 64. A(C 2,C 6,C 5) 105.23 0.000098 -0.05 105.17 65. A(C 7,C 6,H 19) 109.85 0.000082 -0.01 109.84 66. A(H 20,C 7,H 21) 107.67 -0.000078 0.11 107.77 67. A(C 0,C 7,C 6) 106.22 -0.000109 -0.00 106.21 68. A(C 6,C 7,H 21) 111.63 -0.000012 -0.03 111.60 69. A(C 0,C 7,H 21) 111.64 -0.000072 0.15 111.79 70. A(C 6,C 7,H 20) 109.93 0.000129 -0.08 109.85 71. A(C 0,C 7,H 20) 109.76 0.000152 -0.15 109.62 72. D(H 10,C 1,C 0,C 7) -78.15 -0.000061 0.52 -77.64 73. D(H 11,C 1,C 0,C 7) 161.24 -0.000024 0.41 161.65 74. D(C 2,C 1,C 0,C 7) 39.24 0.000105 0.29 39.53 75. D(C 2,C 1,C 0,H 8) -79.02 0.000067 0.36 -78.66 76. D(C 2,C 1,C 0,H 9) 160.51 0.000079 0.30 160.81 77. D(H 10,C 1,C 0,H 9) 43.12 -0.000088 0.52 43.64 78. D(H 11,C 1,C 0,H 8) 42.97 -0.000063 0.48 43.45 79. D(H 10,C 1,C 0,H 8) 163.58 -0.000100 0.58 164.16 80. D(H 11,C 1,C 0,H 9) -77.49 -0.000051 0.41 -77.08 81. D(C 6,C 2,C 1,H 10) 84.33 0.000076 -0.33 84.00 82. D(C 3,C 2,C 1,H 11) -39.86 0.000083 -0.36 -40.22 83. D(C 3,C 2,C 1,C 0) 82.37 -0.000066 -0.16 82.21 84. D(C 6,C 2,C 1,C 0) -33.09 -0.000071 -0.11 -33.20 85. D(C 6,C 2,C 1,H 11) -155.32 0.000078 -0.31 -155.63 86. D(C 3,C 2,C 1,H 10) -160.21 0.000081 -0.38 -160.59 87. D(H 12,C 2,C 1,H 10) -36.27 0.000077 -0.33 -36.60 88. D(H 12,C 2,C 1,H 11) 84.08 0.000079 -0.31 83.77 89. D(H 12,C 2,C 1,C 0) -153.69 -0.000070 -0.11 -153.80 90. D(H 14,C 3,C 2,C 6) 132.00 -0.000072 0.44 132.44 91. D(H 14,C 3,C 2,C 1) 16.96 -0.000110 0.49 17.45 92. D(H 13,C 3,C 2,H 12) 12.12 -0.000113 0.50 12.62 93. D(H 13,C 3,C 2,C 6) -108.59 -0.000092 0.49 -108.10 94. D(H 13,C 3,C 2,C 1) 136.37 -0.000130 0.55 136.92 95. D(C 4,C 3,C 2,C 6) 10.07 0.000086 0.29 10.36 96. D(C 4,C 3,C 2,H 12) 130.78 0.000065 0.30 131.08 97. D(H 14,C 3,C 2,H 12) -107.30 -0.000092 0.45 -106.84 98. D(C 4,C 3,C 2,C 1) -104.97 0.000048 0.34 -104.62 99. D(C 5,C 4,C 3,C 2) -30.45 -0.000128 -0.34 -30.79 100. D(C 5,C 4,C 3,H 13) 88.32 0.000036 -0.50 87.82 101. D(C 5,C 4,C 3,H 14) -152.36 -0.000002 -0.38 -152.74 102. D(H 16,C 4,C 3,H 14) -34.53 0.000090 -0.52 -35.05 103. D(H 16,C 4,C 3,H 13) -153.85 0.000129 -0.65 -154.49 104. D(H 16,C 4,C 3,C 2) 87.38 -0.000035 -0.49 86.90 105. D(H 15,C 4,C 3,H 14) 86.20 0.000061 -0.42 85.79 106. D(H 15,C 4,C 3,H 13) -33.11 0.000099 -0.54 -33.65 107. D(H 15,C 4,C 3,C 2) -151.88 -0.000065 -0.38 -152.26 108. D(H 18,C 5,C 4,H 16) 43.02 -0.000064 0.46 43.49 109. D(H 18,C 5,C 4,H 15) -77.44 -0.000050 0.40 -77.05 110. D(H 18,C 5,C 4,C 3) 161.29 -0.000028 0.38 161.67 111. D(H 17,C 5,C 4,H 16) 163.63 -0.000101 0.57 164.21 112. D(H 17,C 5,C 4,H 15) 43.17 -0.000087 0.51 43.67 113. D(H 17,C 5,C 4,C 3) -78.10 -0.000064 0.49 -77.61 114. D(C 6,C 5,C 4,C 3) 39.28 0.000102 0.27 39.56 115. D(C 6,C 5,C 4,H 16) -78.98 0.000066 0.35 -78.62 116. D(C 6,C 5,C 4,H 15) 160.56 0.000080 0.29 160.84 117. D(H 19,C 6,C 5,H 17) -36.31 0.000073 -0.31 -36.62 118. D(H 19,C 6,C 5,C 4) -153.71 -0.000066 -0.10 -153.81 119. D(C 7,C 6,C 5,H 18) -39.90 0.000075 -0.34 -40.24 120. D(C 7,C 6,C 5,C 4) 82.34 -0.000067 -0.14 82.20 121. D(C 2,C 6,C 5,H 18) -155.36 0.000072 -0.29 -155.65 122. D(C 2,C 6,C 5,H 17) 84.29 0.000069 -0.31 83.98 123. D(C 2,C 6,C 5,C 4) -33.11 -0.000070 -0.10 -33.21 124. D(H 19,C 6,C 2,H 12) 14.39 0.000012 -0.14 14.25 125. D(H 19,C 6,C 2,C 3) 133.93 0.000092 -0.16 133.77 126. D(H 19,C 6,C 2,C 1) -105.41 -0.000072 -0.12 -105.52 127. D(C 7,C 6,C 2,H 12) 133.93 0.000093 -0.16 133.77 128. D(C 7,C 6,C 2,C 3) -106.53 0.000173 -0.17 -106.70 129. D(C 7,C 6,C 5,H 17) -160.25 0.000072 -0.36 -160.61 130. D(C 7,C 6,C 2,C 1) 14.14 0.000009 -0.13 14.00 131. D(C 5,C 6,C 2,H 12) -105.41 -0.000071 -0.11 -105.53 132. D(C 5,C 6,C 2,C 3) 14.13 0.000010 -0.13 14.00 133. D(H 19,C 6,C 5,H 18) 84.05 0.000076 -0.30 83.75 134. D(C 5,C 6,C 2,C 1) 134.79 -0.000155 -0.09 134.70 135. D(H 21,C 7,C 6,H 19) -107.36 -0.000101 0.49 -106.87 136. D(H 21,C 7,C 6,C 5) 16.90 -0.000116 0.52 17.43 137. D(H 20,C 7,C 6,H 19) 12.05 -0.000122 0.54 12.59 138. D(H 20,C 7,C 6,C 5) 136.32 -0.000136 0.58 136.89 139. D(H 20,C 7,C 6,C 2) -108.65 -0.000099 0.53 -108.12 140. D(C 0,C 7,C 6,C 5) -105.00 0.000050 0.36 -104.64 141. D(C 0,C 7,C 6,C 2) 10.04 0.000088 0.31 10.34 142. D(H 21,C 7,C 0,H 9) 86.27 0.000063 -0.44 85.83 143. D(H 21,C 7,C 0,H 8) -34.46 0.000091 -0.54 -35.00 144. D(H 21,C 7,C 0,C 1) -152.29 -0.000002 -0.41 -152.71 145. D(C 0,C 7,C 6,H 19) 130.74 0.000064 0.32 131.06 146. D(H 20,C 7,C 0,H 9) -33.04 0.000107 -0.57 -33.61 147. D(H 20,C 7,C 0,H 8) -153.77 0.000134 -0.67 -154.44 148. D(H 20,C 7,C 0,C 1) 88.40 0.000041 -0.54 87.86 149. D(H 21,C 7,C 6,C 2) 131.94 -0.000078 0.47 132.41 150. D(C 6,C 7,C 0,H 9) -151.83 -0.000064 -0.39 -152.22 151. D(C 6,C 7,C 0,H 8) 87.44 -0.000037 -0.50 86.94 152. D(C 6,C 7,C 0,C 1) -30.40 -0.000130 -0.37 -30.76 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.679506 0.109965 0.845350 C -1.487907 -1.014891 -0.165490 C -0.088461 -0.769531 -0.732743 C 1.045298 -1.324031 0.152235 C 1.674171 -0.115440 0.847637 C 1.484310 1.012056 -0.160594 C 0.085683 0.768292 -0.730515 C -1.049284 1.320426 0.154403 H -1.149225 -0.125125 1.768088 H -2.728516 0.275701 1.090181 H -2.228031 -0.922067 -0.962812 H -1.588094 -2.005009 0.278512 H -0.008091 -1.182838 -1.740143 H 1.792681 -1.818304 -0.469956 H 0.673286 -2.055248 0.869460 H 2.722660 -0.281771 1.094218 H 1.141890 0.117227 1.769860 H 2.225618 0.921062 -0.957034 H 1.583975 2.001035 0.286042 H 0.006702 1.184357 -1.736891 H -1.795546 1.816846 -0.467384 H -0.678084 2.049339 0.874415 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -3.173807 0.207803 1.597480 1 C 6.0000 0 12.011 -2.811737 -1.917866 -0.312730 2 C 6.0000 0 12.011 -0.167166 -1.454202 -1.384683 3 C 6.0000 0 12.011 1.975326 -2.502056 0.287682 4 C 6.0000 0 12.011 3.163725 -0.218150 1.601802 5 C 6.0000 0 12.011 2.804939 1.912509 -0.303478 6 C 6.0000 0 12.011 0.161917 1.451861 -1.380472 7 C 6.0000 0 12.011 -1.982859 2.495244 0.291779 8 H 1.0000 0 1.008 -2.171721 -0.236452 3.341202 9 H 1.0000 0 1.008 -5.156147 0.520999 2.060143 10 H 1.0000 0 1.008 -4.210369 -1.742454 -1.819450 11 H 1.0000 0 1.008 -3.001063 -3.788918 0.526310 12 H 1.0000 0 1.008 -0.015289 -2.235239 -3.288394 13 H 1.0000 0 1.008 3.387677 -3.436097 -0.888088 14 H 1.0000 0 1.008 1.272326 -3.883857 1.643041 15 H 1.0000 0 1.008 5.145082 -0.532469 2.067772 16 H 1.0000 0 1.008 2.157860 0.221526 3.344551 17 H 1.0000 0 1.008 4.205809 1.740555 -1.808531 18 H 1.0000 0 1.008 2.993278 3.781407 0.540541 19 H 1.0000 0 1.008 0.012665 2.238111 -3.282248 20 H 1.0000 0 1.008 -3.393091 3.433342 -0.883228 21 H 1.0000 0 1.008 -1.281392 3.872690 1.652405 ----------------------------------------------------------- | ===================== | | 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 2022/07/20 at 10:52:00.860 ------------------------------------------------- | 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 --acc 1.000000 hostname : compute calculation namespace : cmmd coordinate file : cmmd_XTB.xyz number of atoms : 22 number of electrons : 46 charge : 0 spin : 0.0 first test random number : 0.73685302219153 ID Z sym. atoms 1 6 C 1-8 2 1 H 9-22 ------------------------------------------------- | 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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 46 : : # atomic orbitals 46 : : # shells 30 : : # electrons 46 : : max. iterations 250 : : Hamiltonian GFN2-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 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -24.6537738 -0.246538E+02 0.203E-02 12.19 0.0 T 2 -24.6537739 -0.100095E-06 0.121E-02 12.19 1.8 T 3 -24.6537739 -0.228630E-08 0.980E-04 12.19 21.8 T 4 -24.6537739 -0.110728E-07 0.342E-04 12.19 62.4 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6385953 -17.3771 ... ... ... ... 17 2.0000 -0.4408468 -11.9961 18 2.0000 -0.4297303 -11.6936 19 2.0000 -0.4269914 -11.6190 20 2.0000 -0.4224098 -11.4944 21 2.0000 -0.4195990 -11.4179 22 2.0000 -0.4153101 -11.3012 23 2.0000 -0.4080606 -11.1039 (HOMO) 24 0.0398303 1.0838 (LUMO) 25 0.0510820 1.3900 26 0.0617675 1.6808 27 0.1034595 2.8153 28 0.1144367 3.1140 ... ... ... 46 0.3576249 9.7315 ------------------------------------------------------------- HL-Gap 0.4478909 Eh 12.1877 eV Fermi-level -0.1841151 Eh -5.0100 eV SCC (total) 0 d, 0 h, 0 min, 0.011 sec SCC setup ... 0 min, 0.000 sec ( 1.517%) Dispersion ... 0 min, 0.000 sec ( 1.413%) classical contributions ... 0 min, 0.000 sec ( 0.381%) integral evaluation ... 0 min, 0.002 sec ( 19.503%) iterations ... 0 min, 0.004 sec ( 33.618%) molecular gradient ... 0 min, 0.005 sec ( 42.604%) printout ... 0 min, 0.000 sec ( 0.910%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -24.300678425297 Eh :: :: gradient norm 0.001259964142 Eh/a0 :: :: HOMO-LUMO gap 12.187732195288 eV :: ::.................................................:: :: SCC energy -24.653773915075 Eh :: :: -> isotropic ES 0.003019446916 Eh :: :: -> anisotropic ES 0.005946765300 Eh :: :: -> anisotropic XC 0.013554138360 Eh :: :: -> dispersion -0.016744060088 Eh :: :: repulsion energy 0.353010489354 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -24.300678425297 Eh | | GRADIENT NORM 0.001259964142 Eh/α | | HOMO-LUMO GAP 12.187732195288 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/20 at 10:52:00.882 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.021 sec * cpu-time: 0 d, 0 h, 0 min, 0.021 sec * ratio c/w: 0.976 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.011 sec * cpu-time: 0 d, 0 h, 0 min, 0.011 sec * ratio c/w: 0.955 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -24.300678425300 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 152 Current Energy .... -24.300678425 Eh Current gradient norm .... 0.001259964 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999575039 Lowest eigenvalues of augmented Hessian: -0.000007787 0.004124089 0.012501204 0.013559318 0.030388758 Length of the computed step .... 0.029162733 The final length of the internal step .... 0.029162733 Converting the step to cartesian space: Initial RMS(Int)= 0.0023654100 Transforming coordinates: Iter 0: RMS(Cart)= 0.0036185008 RMS(Int)= 0.0023652237 Iter 1: RMS(Cart)= 0.0000073617 RMS(Int)= 0.0000044627 Iter 2: RMS(Cart)= 0.0000000324 RMS(Int)= 0.0000000251 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000198910 0.0000050000 NO RMS gradient 0.0000537914 0.0001000000 YES MAX gradient 0.0001376788 0.0003000000 YES RMS step 0.0023654100 0.0020000000 NO MAX step 0.0057342618 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.08 Max(Dihed) 0.33 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5244 0.000014 -0.0002 1.5242 2. B(C 2,C 1) 1.5298 0.000024 -0.0000 1.5298 3. B(C 3,C 2) 1.5414 0.000009 -0.0001 1.5413 4. B(C 4,C 3) 1.5296 -0.000007 -0.0003 1.5293 5. B(C 5,C 4) 1.5244 0.000018 -0.0002 1.5242 6. B(C 6,C 5) 1.5298 0.000018 -0.0000 1.5298 7. B(C 6,C 2) 1.5477 -0.000026 0.0001 1.5477 8. B(C 7,C 6) 1.5415 0.000007 -0.0001 1.5413 9. B(C 7,C 0) 1.5296 -0.000005 -0.0003 1.5294 10. B(H 8,C 0) 1.0899 -0.000032 0.0002 1.0901 11. B(H 9,C 0) 1.0899 0.000061 -0.0000 1.0899 12. B(H 10,C 1) 1.0918 -0.000021 0.0002 1.0920 13. B(H 11,C 1) 1.0897 0.000099 -0.0001 1.0897 14. B(H 12,C 2) 1.0919 0.000042 0.0000 1.0919 15. B(H 13,C 3) 1.0909 -0.000052 0.0002 1.0911 16. B(H 14,C 3) 1.0897 0.000130 -0.0001 1.0897 17. B(H 15,C 4) 1.0899 0.000058 -0.0000 1.0899 18. B(H 16,C 4) 1.0899 -0.000024 0.0001 1.0901 19. B(H 17,C 5) 1.0918 -0.000019 0.0002 1.0920 20. B(H 18,C 5) 1.0897 0.000098 -0.0001 1.0897 21. B(H 19,C 6) 1.0919 0.000043 0.0000 1.0919 22. B(H 20,C 7) 1.0909 -0.000061 0.0002 1.0911 23. B(H 21,C 7) 1.0897 0.000138 -0.0001 1.0897 24. A(C 1,C 0,H 9) 112.47 -0.000011 0.02 112.49 25. A(C 7,C 0,H 9) 112.19 -0.000013 0.01 112.20 26. A(C 1,C 0,H 8) 109.94 -0.000025 -0.01 109.93 27. A(H 8,C 0,H 9) 108.11 0.000041 -0.01 108.11 28. A(C 1,C 0,C 7) 103.45 0.000010 -0.03 103.42 29. A(C 7,C 0,H 8) 110.65 -0.000005 0.01 110.66 30. A(C 0,C 1,H 11) 112.87 0.000019 0.06 112.93 31. A(C 2,C 1,H 11) 112.39 -0.000073 0.05 112.44 32. A(C 0,C 1,H 10) 109.65 0.000023 -0.06 109.59 33. A(C 2,C 1,H 10) 109.61 0.000083 -0.08 109.54 34. A(C 0,C 1,C 2) 104.03 -0.000061 0.02 104.05 35. A(H 10,C 1,H 11) 108.21 0.000012 0.00 108.21 36. A(C 1,C 2,H 12) 110.41 0.000045 -0.03 110.38 37. A(C 1,C 2,C 6) 105.17 0.000026 -0.01 105.16 38. A(C 3,C 2,C 6) 105.89 -0.000012 -0.01 105.89 39. A(C 3,C 2,H 12) 109.84 0.000060 -0.03 109.81 40. A(C 1,C 2,C 3) 113.72 -0.000069 0.04 113.76 41. A(C 6,C 2,H 12) 111.67 -0.000059 0.04 111.70 42. A(H 13,C 3,H 14) 107.77 0.000032 0.00 107.78 43. A(C 4,C 3,H 14) 111.80 -0.000002 0.08 111.87 44. A(C 2,C 3,H 14) 111.60 -0.000129 0.06 111.67 45. A(C 2,C 3,H 13) 109.84 0.000106 -0.08 109.77 46. A(C 2,C 3,C 4) 106.21 -0.000020 0.00 106.21 47. A(C 4,C 3,H 13) 109.61 0.000017 -0.07 109.54 48. A(C 3,C 4,H 15) 112.20 -0.000012 0.01 112.21 49. A(H 15,C 4,H 16) 108.12 0.000042 -0.01 108.11 50. A(C 5,C 4,H 16) 109.93 -0.000033 -0.01 109.93 51. A(C 3,C 4,H 16) 110.64 -0.000007 0.01 110.65 52. A(C 5,C 4,H 15) 112.48 -0.000003 0.02 112.50 53. A(C 3,C 4,C 5) 103.44 0.000009 -0.03 103.42 54. A(C 4,C 5,C 6) 104.03 -0.000058 0.02 104.05 55. A(H 17,C 5,H 18) 108.21 0.000014 0.00 108.21 56. A(C 6,C 5,H 18) 112.39 -0.000076 0.05 112.44 57. A(C 4,C 5,H 18) 112.88 0.000021 0.06 112.93 58. A(C 6,C 5,H 17) 109.61 0.000084 -0.08 109.54 59. A(C 4,C 5,H 17) 109.65 0.000018 -0.06 109.59 60. A(C 5,C 6,C 7) 113.72 -0.000068 0.04 113.76 61. A(C 5,C 6,H 19) 110.41 0.000045 -0.03 110.38 62. A(C 2,C 6,H 19) 111.66 -0.000059 0.04 111.71 63. A(C 2,C 6,C 7) 105.90 -0.000012 -0.01 105.89 64. A(C 2,C 6,C 5) 105.17 0.000026 -0.01 105.16 65. A(C 7,C 6,H 19) 109.84 0.000059 -0.03 109.81 66. A(H 20,C 7,H 21) 107.77 0.000032 0.00 107.78 67. A(C 0,C 7,C 6) 106.21 -0.000021 0.00 106.21 68. A(C 6,C 7,H 21) 111.60 -0.000128 0.07 111.66 69. A(C 0,C 7,H 21) 111.79 -0.000005 0.08 111.87 70. A(C 6,C 7,H 20) 109.85 0.000104 -0.08 109.77 71. A(C 0,C 7,H 20) 109.62 0.000022 -0.08 109.54 72. D(H 10,C 1,C 0,C 7) -77.64 -0.000010 0.16 -77.48 73. D(H 11,C 1,C 0,C 7) 161.65 -0.000053 0.15 161.80 74. D(C 2,C 1,C 0,C 7) 39.53 0.000065 0.05 39.58 75. D(C 2,C 1,C 0,H 8) -78.66 0.000077 0.06 -78.60 76. D(C 2,C 1,C 0,H 9) 160.81 0.000049 0.06 160.87 77. D(H 10,C 1,C 0,H 9) 43.64 -0.000025 0.17 43.80 78. D(H 11,C 1,C 0,H 8) 43.45 -0.000041 0.17 43.62 79. D(H 10,C 1,C 0,H 8) 164.16 0.000002 0.17 164.33 80. D(H 11,C 1,C 0,H 9) -77.08 -0.000069 0.16 -76.91 81. D(C 6,C 2,C 1,H 10) 84.00 -0.000006 -0.05 83.96 82. D(C 3,C 2,C 1,H 11) -40.22 -0.000014 -0.05 -40.28 83. D(C 3,C 2,C 1,C 0) 82.21 -0.000072 0.06 82.27 84. D(C 6,C 2,C 1,C 0) -33.20 -0.000039 0.05 -33.15 85. D(C 6,C 2,C 1,H 11) -155.63 0.000019 -0.06 -155.69 86. D(C 3,C 2,C 1,H 10) -160.59 -0.000039 -0.04 -160.63 87. D(H 12,C 2,C 1,H 10) -36.60 0.000025 -0.07 -36.67 88. D(H 12,C 2,C 1,H 11) 83.77 0.000049 -0.09 83.68 89. D(H 12,C 2,C 1,C 0) -153.80 -0.000008 0.02 -153.77 90. D(H 14,C 3,C 2,C 6) 132.44 -0.000051 0.29 132.72 91. D(H 14,C 3,C 2,C 1) 17.45 -0.000040 0.28 17.73 92. D(H 13,C 3,C 2,H 12) 12.62 -0.000067 0.31 12.93 93. D(H 13,C 3,C 2,C 6) -108.10 -0.000023 0.28 -107.82 94. D(H 13,C 3,C 2,C 1) 136.92 -0.000012 0.27 137.19 95. D(C 4,C 3,C 2,C 6) 10.36 0.000041 0.15 10.51 96. D(C 4,C 3,C 2,H 12) 131.08 -0.000003 0.18 131.26 97. D(H 14,C 3,C 2,H 12) -106.85 -0.000095 0.31 -106.53 98. D(C 4,C 3,C 2,C 1) -104.62 0.000052 0.15 -104.48 99. D(C 5,C 4,C 3,C 2) -30.79 -0.000076 -0.12 -30.90 100. D(C 5,C 4,C 3,H 13) 87.82 0.000047 -0.25 87.58 101. D(C 5,C 4,C 3,H 14) -152.74 0.000097 -0.24 -152.98 102. D(H 16,C 4,C 3,H 14) -35.05 0.000061 -0.26 -35.31 103. D(H 16,C 4,C 3,H 13) -154.49 0.000011 -0.27 -154.76 104. D(H 16,C 4,C 3,C 2) 86.90 -0.000112 -0.14 86.76 105. D(H 15,C 4,C 3,H 14) 85.79 0.000102 -0.26 85.53 106. D(H 15,C 4,C 3,H 13) -33.65 0.000052 -0.26 -33.91 107. D(H 15,C 4,C 3,C 2) -152.26 -0.000071 -0.13 -152.39 108. D(H 18,C 5,C 4,H 16) 43.49 -0.000038 0.15 43.64 109. D(H 18,C 5,C 4,H 15) -77.04 -0.000067 0.15 -76.89 110. D(H 18,C 5,C 4,C 3) 161.67 -0.000057 0.15 161.82 111. D(H 17,C 5,C 4,H 16) 164.21 0.000006 0.15 164.36 112. D(H 17,C 5,C 4,H 15) 43.67 -0.000023 0.15 43.83 113. D(H 17,C 5,C 4,C 3) -77.61 -0.000013 0.15 -77.47 114. D(C 6,C 5,C 4,C 3) 39.56 0.000062 0.04 39.60 115. D(C 6,C 5,C 4,H 16) -78.62 0.000081 0.05 -78.58 116. D(C 6,C 5,C 4,H 15) 160.84 0.000052 0.05 160.89 117. D(H 19,C 6,C 5,H 17) -36.62 0.000022 -0.06 -36.68 118. D(H 19,C 6,C 5,C 4) -153.81 -0.000007 0.03 -153.78 119. D(C 7,C 6,C 5,H 18) -40.24 -0.000015 -0.05 -40.28 120. D(C 7,C 6,C 5,C 4) 82.20 -0.000070 0.06 82.26 121. D(C 2,C 6,C 5,H 18) -155.65 0.000018 -0.06 -155.70 122. D(C 2,C 6,C 5,H 17) 83.98 -0.000009 -0.04 83.94 123. D(C 2,C 6,C 5,C 4) -33.21 -0.000037 0.05 -33.16 124. D(H 19,C 6,C 2,H 12) 14.25 0.000011 -0.13 14.11 125. D(H 19,C 6,C 2,C 3) 133.77 0.000045 -0.15 133.62 126. D(H 19,C 6,C 2,C 1) -105.52 -0.000027 -0.11 -105.64 127. D(C 7,C 6,C 2,H 12) 133.77 0.000043 -0.15 133.62 128. D(C 7,C 6,C 2,C 3) -106.70 0.000077 -0.17 -106.87 129. D(C 7,C 6,C 5,H 17) -160.61 -0.000041 -0.03 -160.64 130. D(C 7,C 6,C 2,C 1) 14.00 0.000005 -0.13 13.87 131. D(C 5,C 6,C 2,H 12) -105.53 -0.000027 -0.11 -105.64 132. D(C 5,C 6,C 2,C 3) 14.00 0.000006 -0.13 13.87 133. D(H 19,C 6,C 5,H 18) 83.75 0.000048 -0.08 83.67 134. D(C 5,C 6,C 2,C 1) 134.70 -0.000065 -0.09 134.61 135. D(H 21,C 7,C 6,H 19) -106.87 -0.000097 0.33 -106.54 136. D(H 21,C 7,C 6,C 5) 17.43 -0.000042 0.29 17.72 137. D(H 20,C 7,C 6,H 19) 12.60 -0.000070 0.32 12.92 138. D(H 20,C 7,C 6,C 5) 136.89 -0.000014 0.29 137.18 139. D(H 20,C 7,C 6,C 2) -108.12 -0.000025 0.29 -107.83 140. D(C 0,C 7,C 6,C 5) -104.64 0.000054 0.15 -104.49 141. D(C 0,C 7,C 6,C 2) 10.34 0.000043 0.16 10.50 142. D(H 21,C 7,C 0,H 9) 85.83 0.000107 -0.27 85.56 143. D(H 21,C 7,C 0,H 8) -35.00 0.000067 -0.28 -35.28 144. D(H 21,C 7,C 0,C 1) -152.71 0.000093 -0.26 -152.96 145. D(C 0,C 7,C 6,H 19) 131.06 -0.000001 0.19 131.25 146. D(H 20,C 7,C 0,H 9) -33.61 0.000055 -0.28 -33.88 147. D(H 20,C 7,C 0,H 8) -154.44 0.000016 -0.28 -154.72 148. D(H 20,C 7,C 0,C 1) 87.86 0.000042 -0.26 87.59 149. D(H 21,C 7,C 6,C 2) 132.41 -0.000052 0.30 132.71 150. D(C 6,C 7,C 0,H 9) -152.22 -0.000067 -0.14 -152.37 151. D(C 6,C 7,C 0,H 8) 86.94 -0.000106 -0.15 86.79 152. D(C 6,C 7,C 0,C 1) -30.76 -0.000081 -0.13 -30.89 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.679004 0.111083 0.846262 C -1.487774 -1.014271 -0.163796 C -0.088697 -0.769539 -0.732111 C 1.046183 -1.324330 0.151061 C 1.673727 -0.116588 0.848520 C 1.484164 1.011456 -0.158851 C 0.085921 0.768309 -0.729871 C -1.050218 1.320713 0.153178 H -1.147302 -0.123035 1.768607 H -2.727718 0.276560 1.092502 H -2.227597 -0.919980 -0.961478 H -1.589297 -2.004506 0.279483 H -0.009687 -1.183453 -1.739420 H 1.794361 -1.814113 -0.474068 H 0.677052 -2.059360 0.865783 H 2.721959 -0.282692 1.096332 H 1.140182 0.115087 1.770437 H 2.225163 0.919161 -0.955679 H 1.585116 2.000505 0.287191 H 0.008358 1.185007 -1.736149 H -1.797349 1.812418 -0.471664 H -0.682013 2.053620 0.870572 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -3.172858 0.209917 1.599203 1 C 6.0000 0 12.011 -2.811486 -1.916695 -0.309529 2 C 6.0000 0 12.011 -0.167614 -1.454219 -1.383488 3 C 6.0000 0 12.011 1.977000 -2.502620 0.285464 4 C 6.0000 0 12.011 3.162885 -0.220319 1.603471 5 C 6.0000 0 12.011 2.804663 1.911374 -0.300185 6 C 6.0000 0 12.011 0.162368 1.451893 -1.379257 7 C 6.0000 0 12.011 -1.984624 2.495787 0.289465 8 H 1.0000 0 1.008 -2.168086 -0.232503 3.342183 9 H 1.0000 0 1.008 -5.154640 0.522622 2.064529 10 H 1.0000 0 1.008 -4.209548 -1.738510 -1.816930 11 H 1.0000 0 1.008 -3.003337 -3.787968 0.528146 12 H 1.0000 0 1.008 -0.018305 -2.236403 -3.287028 13 H 1.0000 0 1.008 3.390851 -3.428178 -0.895858 14 H 1.0000 0 1.008 1.279443 -3.891627 1.636094 15 H 1.0000 0 1.008 5.143757 -0.534210 2.071767 16 H 1.0000 0 1.008 2.154631 0.217483 3.345640 17 H 1.0000 0 1.008 4.204948 1.736963 -1.805972 18 H 1.0000 0 1.008 2.995436 3.780407 0.542712 19 H 1.0000 0 1.008 0.015794 2.239338 -3.280846 20 H 1.0000 0 1.008 -3.396497 3.424973 -0.891316 21 H 1.0000 0 1.008 -1.288819 3.880779 1.645143 ----------------------------------------------------------- | ===================== | | 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 2022/07/20 at 10:52:00.985 ------------------------------------------------- | 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 --acc 1.000000 hostname : compute calculation namespace : cmmd coordinate file : cmmd_XTB.xyz number of atoms : 22 number of electrons : 46 charge : 0 spin : 0.0 first test random number : 0.26350486093241 ID Z sym. atoms 1 6 C 1-8 2 1 H 9-22 ------------------------------------------------- | 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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 46 : : # atomic orbitals 46 : : # shells 30 : : # electrons 46 : : max. iterations 250 : : Hamiltonian GFN2-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 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -24.6537707 -0.246538E+02 0.851E-03 12.19 0.0 T 2 -24.6537707 -0.929028E-08 0.505E-03 12.19 4.2 T 3 -24.6537707 -0.148486E-08 0.260E-04 12.19 82.0 T 4 -24.6537707 -0.326132E-09 0.113E-04 12.19 188.6 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6386266 -17.3779 ... ... ... ... 17 2.0000 -0.4408941 -11.9973 18 2.0000 -0.4297770 -11.6948 19 2.0000 -0.4270191 -11.6198 20 2.0000 -0.4223597 -11.4930 21 2.0000 -0.4195709 -11.4171 22 2.0000 -0.4153229 -11.3015 23 2.0000 -0.4080127 -11.1026 (HOMO) 24 0.0400009 1.0885 (LUMO) 25 0.0511714 1.3924 26 0.0618785 1.6838 27 0.1033341 2.8119 28 0.1145116 3.1160 ... ... ... 46 0.3573707 9.7246 ------------------------------------------------------------- HL-Gap 0.4480136 Eh 12.1911 eV Fermi-level -0.1840059 Eh -5.0071 eV SCC (total) 0 d, 0 h, 0 min, 0.021 sec SCC setup ... 0 min, 0.000 sec ( 0.920%) Dispersion ... 0 min, 0.000 sec ( 0.914%) classical contributions ... 0 min, 0.000 sec ( 0.343%) integral evaluation ... 0 min, 0.004 sec ( 17.018%) iterations ... 0 min, 0.007 sec ( 31.461%) molecular gradient ... 0 min, 0.010 sec ( 48.387%) printout ... 0 min, 0.000 sec ( 0.899%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -24.300683906957 Eh :: :: gradient norm 0.000782857576 Eh/a0 :: :: HOMO-LUMO gap 12.191071318017 eV :: ::.................................................:: :: SCC energy -24.653770686841 Eh :: :: -> isotropic ES 0.003016515692 Eh :: :: -> anisotropic ES 0.005942261780 Eh :: :: -> anisotropic XC 0.013551425907 Eh :: :: -> dispersion -0.016744008215 Eh :: :: repulsion energy 0.353001768252 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -24.300683906957 Eh | | GRADIENT NORM 0.000782857576 Eh/α | | HOMO-LUMO GAP 12.191071318017 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/20 at 10:52:01.019 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.034 sec * cpu-time: 0 d, 0 h, 0 min, 0.033 sec * ratio c/w: 0.983 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.022 sec * cpu-time: 0 d, 0 h, 0 min, 0.021 sec * ratio c/w: 0.973 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -24.300683906960 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 152 Current Energy .... -24.300683907 Eh Current gradient norm .... 0.000782858 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999557082 Lowest eigenvalues of augmented Hessian: -0.000004982 0.003106136 0.011007024 0.013556620 0.030389091 Length of the computed step .... 0.029772900 The final length of the internal step .... 0.029772900 Converting the step to cartesian space: Initial RMS(Int)= 0.0024149011 Transforming coordinates: Iter 0: RMS(Cart)= 0.0044401378 RMS(Int)= 0.0024148543 Iter 1: RMS(Cart)= 0.0000090764 RMS(Int)= 0.0000052011 Iter 2: RMS(Cart)= 0.0000000411 RMS(Int)= 0.0000000309 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000054817 0.0000050000 NO RMS gradient 0.0000394595 0.0001000000 YES MAX gradient 0.0001298509 0.0003000000 YES RMS step 0.0024149011 0.0020000000 NO MAX step 0.0063252952 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.09 Max(Dihed) 0.36 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5242 -0.000068 -0.0000 1.5242 2. B(C 2,C 1) 1.5298 -0.000029 0.0001 1.5299 3. B(C 3,C 2) 1.5413 -0.000041 -0.0000 1.5413 4. B(C 4,C 3) 1.5293 -0.000106 -0.0001 1.5293 5. B(C 5,C 4) 1.5242 -0.000066 -0.0000 1.5242 6. B(C 6,C 5) 1.5298 -0.000033 0.0001 1.5299 7. B(C 6,C 2) 1.5477 -0.000007 0.0000 1.5477 8. B(C 7,C 6) 1.5413 -0.000044 -0.0000 1.5413 9. B(C 7,C 0) 1.5294 -0.000103 -0.0001 1.5293 10. B(H 8,C 0) 1.0901 0.000033 0.0000 1.0901 11. B(H 9,C 0) 1.0899 0.000062 -0.0001 1.0898 12. B(H 10,C 1) 1.0920 0.000039 0.0001 1.0921 13. B(H 11,C 1) 1.0897 0.000091 -0.0002 1.0895 14. B(H 12,C 2) 1.0919 0.000066 -0.0001 1.0918 15. B(H 13,C 3) 1.0911 0.000011 0.0001 1.0912 16. B(H 14,C 3) 1.0897 0.000123 -0.0002 1.0895 17. B(H 15,C 4) 1.0899 0.000060 -0.0001 1.0898 18. B(H 16,C 4) 1.0901 0.000039 0.0000 1.0901 19. B(H 17,C 5) 1.0920 0.000040 0.0001 1.0921 20. B(H 18,C 5) 1.0897 0.000090 -0.0002 1.0895 21. B(H 19,C 6) 1.0919 0.000068 -0.0001 1.0918 22. B(H 20,C 7) 1.0911 0.000003 0.0001 1.0912 23. B(H 21,C 7) 1.0897 0.000130 -0.0002 1.0895 24. A(C 1,C 0,H 9) 112.49 0.000003 0.01 112.51 25. A(C 7,C 0,H 9) 112.20 -0.000016 0.01 112.22 26. A(C 1,C 0,H 8) 109.93 -0.000047 0.02 109.95 27. A(H 8,C 0,H 9) 108.11 0.000041 -0.03 108.08 28. A(C 1,C 0,C 7) 103.42 0.000020 -0.02 103.40 29. A(C 7,C 0,H 8) 110.66 -0.000005 0.01 110.67 30. A(C 0,C 1,H 11) 112.93 0.000036 0.02 112.96 31. A(C 2,C 1,H 11) 112.44 -0.000050 0.05 112.49 32. A(C 0,C 1,H 10) 109.59 -0.000018 -0.03 109.56 33. A(C 2,C 1,H 10) 109.54 0.000019 -0.05 109.49 34. A(C 0,C 1,C 2) 104.05 -0.000015 0.02 104.08 35. A(H 10,C 1,H 11) 108.21 0.000027 -0.02 108.19 36. A(C 1,C 2,H 12) 110.38 0.000020 -0.04 110.34 37. A(C 1,C 2,C 6) 105.16 -0.000007 0.01 105.17 38. A(C 3,C 2,C 6) 105.89 -0.000020 0.00 105.89 39. A(C 3,C 2,H 12) 109.81 0.000022 -0.04 109.77 40. A(C 1,C 2,C 3) 113.76 0.000008 0.02 113.78 41. A(C 6,C 2,H 12) 111.70 -0.000027 0.05 111.75 42. A(H 13,C 3,H 14) 107.78 0.000041 -0.02 107.75 43. A(C 4,C 3,H 14) 111.87 0.000020 0.05 111.93 44. A(C 2,C 3,H 14) 111.67 -0.000092 0.08 111.75 45. A(C 2,C 3,H 13) 109.77 0.000045 -0.07 109.70 46. A(C 2,C 3,C 4) 106.21 0.000010 -0.01 106.21 47. A(C 4,C 3,H 13) 109.54 -0.000024 -0.05 109.49 48. A(C 3,C 4,H 15) 112.21 -0.000016 0.01 112.22 49. A(H 15,C 4,H 16) 108.11 0.000043 -0.03 108.08 50. A(C 5,C 4,H 16) 109.93 -0.000054 0.02 109.95 51. A(C 3,C 4,H 16) 110.65 -0.000007 0.01 110.66 52. A(C 5,C 4,H 15) 112.50 0.000008 0.01 112.51 53. A(C 3,C 4,C 5) 103.42 0.000020 -0.02 103.40 54. A(C 4,C 5,C 6) 104.05 -0.000013 0.03 104.07 55. A(H 17,C 5,H 18) 108.21 0.000029 -0.02 108.19 56. A(C 6,C 5,H 18) 112.44 -0.000051 0.05 112.49 57. A(C 4,C 5,H 18) 112.94 0.000035 0.02 112.96 58. A(C 6,C 5,H 17) 109.54 0.000019 -0.05 109.49 59. A(C 4,C 5,H 17) 109.59 -0.000020 -0.03 109.56 60. A(C 5,C 6,C 7) 113.76 0.000008 0.02 113.78 61. A(C 5,C 6,H 19) 110.38 0.000021 -0.04 110.34 62. A(C 2,C 6,H 19) 111.71 -0.000026 0.05 111.75 63. A(C 2,C 6,C 7) 105.89 -0.000020 0.00 105.89 64. A(C 2,C 6,C 5) 105.16 -0.000007 0.01 105.17 65. A(C 7,C 6,H 19) 109.81 0.000020 -0.03 109.77 66. A(H 20,C 7,H 21) 107.78 0.000042 -0.02 107.75 67. A(C 0,C 7,C 6) 106.21 0.000010 -0.01 106.21 68. A(C 6,C 7,H 21) 111.66 -0.000092 0.09 111.75 69. A(C 0,C 7,H 21) 111.87 0.000020 0.06 111.93 70. A(C 6,C 7,H 20) 109.77 0.000042 -0.07 109.70 71. A(C 0,C 7,H 20) 109.54 -0.000022 -0.05 109.49 72. D(H 10,C 1,C 0,C 7) -77.48 0.000012 0.06 -77.42 73. D(H 11,C 1,C 0,C 7) 161.80 -0.000033 0.09 161.89 74. D(C 2,C 1,C 0,C 7) 39.58 0.000018 0.00 39.58 75. D(C 2,C 1,C 0,H 8) -78.60 0.000035 -0.00 -78.61 76. D(C 2,C 1,C 0,H 9) 160.87 0.000013 0.01 160.87 77. D(H 10,C 1,C 0,H 9) 43.80 0.000008 0.07 43.87 78. D(H 11,C 1,C 0,H 8) 43.62 -0.000016 0.08 43.70 79. D(H 10,C 1,C 0,H 8) 164.33 0.000029 0.05 164.38 80. D(H 11,C 1,C 0,H 9) -76.91 -0.000038 0.10 -76.82 81. D(C 6,C 2,C 1,H 10) 83.96 -0.000028 0.08 84.03 82. D(C 3,C 2,C 1,H 11) -40.28 -0.000039 0.07 -40.20 83. D(C 3,C 2,C 1,C 0) 82.27 -0.000033 0.14 82.41 84. D(C 6,C 2,C 1,C 0) -33.15 -0.000008 0.12 -33.02 85. D(C 6,C 2,C 1,H 11) -155.69 -0.000014 0.05 -155.64 86. D(C 3,C 2,C 1,H 10) -160.63 -0.000053 0.10 -160.53 87. D(H 12,C 2,C 1,H 10) -36.67 -0.000003 0.04 -36.63 88. D(H 12,C 2,C 1,H 11) 83.68 0.000011 0.01 83.69 89. D(H 12,C 2,C 1,C 0) -153.77 0.000017 0.08 -153.69 90. D(H 14,C 3,C 2,C 6) 132.72 -0.000027 0.32 133.04 91. D(H 14,C 3,C 2,C 1) 17.73 -0.000009 0.29 18.02 92. D(H 13,C 3,C 2,H 12) 12.93 -0.000036 0.33 13.26 93. D(H 13,C 3,C 2,C 6) -107.82 -0.000004 0.30 -107.52 94. D(H 13,C 3,C 2,C 1) 137.19 0.000013 0.27 137.47 95. D(C 4,C 3,C 2,C 6) 10.52 -0.000003 0.20 10.72 96. D(C 4,C 3,C 2,H 12) 131.26 -0.000035 0.24 131.50 97. D(H 14,C 3,C 2,H 12) -106.53 -0.000059 0.35 -106.18 98. D(C 4,C 3,C 2,C 1) -104.48 0.000014 0.18 -104.30 99. D(C 5,C 4,C 3,C 2) -30.90 -0.000014 -0.12 -31.02 100. D(C 5,C 4,C 3,H 13) 87.58 0.000033 -0.23 87.35 101. D(C 5,C 4,C 3,H 14) -152.98 0.000081 -0.25 -153.23 102. D(H 16,C 4,C 3,H 14) -35.31 0.000026 -0.23 -35.55 103. D(H 16,C 4,C 3,H 13) -154.76 -0.000022 -0.21 -154.96 104. D(H 16,C 4,C 3,C 2) 86.76 -0.000068 -0.10 86.66 105. D(H 15,C 4,C 3,H 14) 85.53 0.000066 -0.25 85.28 106. D(H 15,C 4,C 3,H 13) -33.91 0.000018 -0.23 -34.14 107. D(H 15,C 4,C 3,C 2) -152.39 -0.000028 -0.12 -152.51 108. D(H 18,C 5,C 4,H 16) 43.64 -0.000013 0.07 43.71 109. D(H 18,C 5,C 4,H 15) -76.89 -0.000036 0.09 -76.81 110. D(H 18,C 5,C 4,C 3) 161.82 -0.000035 0.08 161.90 111. D(H 17,C 5,C 4,H 16) 164.36 0.000033 0.04 164.40 112. D(H 17,C 5,C 4,H 15) 43.83 0.000010 0.05 43.88 113. D(H 17,C 5,C 4,C 3) -77.47 0.000011 0.05 -77.41 114. D(C 6,C 5,C 4,C 3) 39.60 0.000017 -0.01 39.59 115. D(C 6,C 5,C 4,H 16) -78.58 0.000038 -0.02 -78.60 116. D(C 6,C 5,C 4,H 15) 160.89 0.000015 -0.00 160.89 117. D(H 19,C 6,C 5,H 17) -36.68 -0.000004 0.04 -36.64 118. D(H 19,C 6,C 5,C 4) -153.78 0.000017 0.09 -153.70 119. D(C 7,C 6,C 5,H 18) -40.28 -0.000037 0.08 -40.20 120. D(C 7,C 6,C 5,C 4) 82.26 -0.000032 0.15 82.41 121. D(C 2,C 6,C 5,H 18) -155.70 -0.000013 0.06 -155.64 122. D(C 2,C 6,C 5,H 17) 83.94 -0.000029 0.09 84.03 123. D(C 2,C 6,C 5,C 4) -33.16 -0.000008 0.13 -33.03 124. D(H 19,C 6,C 2,H 12) 14.11 0.000017 -0.20 13.91 125. D(H 19,C 6,C 2,C 3) 133.62 0.000016 -0.22 133.40 126. D(H 19,C 6,C 2,C 1) -105.64 0.000012 -0.19 -105.83 127. D(C 7,C 6,C 2,H 12) 133.62 0.000015 -0.22 133.40 128. D(C 7,C 6,C 2,C 3) -106.87 0.000014 -0.23 -107.11 129. D(C 7,C 6,C 5,H 17) -160.64 -0.000053 0.11 -160.53 130. D(C 7,C 6,C 2,C 1) 13.87 0.000009 -0.21 13.66 131. D(C 5,C 6,C 2,H 12) -105.64 0.000011 -0.19 -105.83 132. D(C 5,C 6,C 2,C 3) 13.87 0.000010 -0.20 13.66 133. D(H 19,C 6,C 5,H 18) 83.67 0.000011 0.02 83.69 134. D(C 5,C 6,C 2,C 1) 134.61 0.000006 -0.18 134.43 135. D(H 21,C 7,C 6,H 19) -106.54 -0.000058 0.36 -106.18 136. D(H 21,C 7,C 6,C 5) 17.72 -0.000009 0.30 18.02 137. D(H 20,C 7,C 6,H 19) 12.92 -0.000036 0.34 13.26 138. D(H 20,C 7,C 6,C 5) 137.18 0.000012 0.28 137.46 139. D(H 20,C 7,C 6,C 2) -107.83 -0.000004 0.31 -107.52 140. D(C 0,C 7,C 6,C 5) -104.49 0.000014 0.18 -104.30 141. D(C 0,C 7,C 6,C 2) 10.50 -0.000002 0.21 10.71 142. D(H 21,C 7,C 0,H 9) 85.56 0.000070 -0.27 85.29 143. D(H 21,C 7,C 0,H 8) -35.28 0.000032 -0.25 -35.53 144. D(H 21,C 7,C 0,C 1) -152.96 0.000078 -0.26 -153.23 145. D(C 0,C 7,C 6,H 19) 131.25 -0.000034 0.24 131.50 146. D(H 20,C 7,C 0,H 9) -33.88 0.000020 -0.25 -34.13 147. D(H 20,C 7,C 0,H 8) -154.72 -0.000019 -0.23 -154.95 148. D(H 20,C 7,C 0,C 1) 87.59 0.000028 -0.24 87.36 149. D(H 21,C 7,C 6,C 2) 132.71 -0.000026 0.33 133.04 150. D(C 6,C 7,C 0,H 9) -152.37 -0.000024 -0.14 -152.50 151. D(C 6,C 7,C 0,H 8) 86.79 -0.000063 -0.12 86.68 152. D(C 6,C 7,C 0,C 1) -30.89 -0.000016 -0.13 -31.02 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.678599 0.112925 0.847033 C -1.487456 -1.013868 -0.161409 C -0.089093 -0.769496 -0.731792 C 1.047194 -1.325156 0.148943 C 1.673355 -0.118447 0.849285 C 1.483824 1.011070 -0.156406 C 0.086316 0.768274 -0.729552 C -1.051283 1.321534 0.151000 H -1.146019 -0.119120 1.769453 H -2.727060 0.278101 1.094226 H -2.227681 -0.920293 -0.958895 H -1.589279 -2.003498 0.282769 H -0.012172 -1.184023 -1.738944 H 1.795860 -1.810369 -0.479379 H 0.681533 -2.064271 0.860927 H 2.721389 -0.284278 1.097826 H 1.139154 0.111110 1.771394 H 2.225235 0.919623 -0.953037 H 1.585027 1.999483 0.290618 H 0.010904 1.185580 -1.735672 H -1.798966 1.808511 -0.477121 H -0.686652 2.058658 0.865573 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -3.172092 0.213397 1.600660 1 C 6.0000 0 12.011 -2.810884 -1.915932 -0.305018 2 C 6.0000 0 12.011 -0.168362 -1.454136 -1.382886 3 C 6.0000 0 12.011 1.978911 -2.504181 0.281461 4 C 6.0000 0 12.011 3.162182 -0.223833 1.604917 5 C 6.0000 0 12.011 2.804021 1.910645 -0.295564 6 C 6.0000 0 12.011 0.163113 1.451827 -1.378653 7 C 6.0000 0 12.011 -1.986637 2.497338 0.285349 8 H 1.0000 0 1.008 -2.165661 -0.225104 3.343781 9 H 1.0000 0 1.008 -5.153396 0.525535 2.067788 10 H 1.0000 0 1.008 -4.209707 -1.739101 -1.812050 11 H 1.0000 0 1.008 -3.003303 -3.786063 0.534355 12 H 1.0000 0 1.008 -0.023001 -2.237478 -3.286128 13 H 1.0000 0 1.008 3.393683 -3.421101 -0.905895 14 H 1.0000 0 1.008 1.287911 -3.900907 1.626916 15 H 1.0000 0 1.008 5.142680 -0.537208 2.074590 16 H 1.0000 0 1.008 2.152690 0.209967 3.347450 17 H 1.0000 0 1.008 4.205085 1.737836 -1.800979 18 H 1.0000 0 1.008 2.995267 3.778475 0.549188 19 H 1.0000 0 1.008 0.020605 2.240421 -3.279944 20 H 1.0000 0 1.008 -3.399553 3.417590 -0.901628 21 H 1.0000 0 1.008 -1.297585 3.890300 1.635695 ----------------------------------------------------------- | ===================== | | 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 2022/07/20 at 10:52:01.140 ------------------------------------------------- | 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 --acc 1.000000 hostname : compute calculation namespace : cmmd coordinate file : cmmd_XTB.xyz number of atoms : 22 number of electrons : 46 charge : 0 spin : 0.0 first test random number : 0.04469664979719 ID Z sym. atoms 1 6 C 1-8 2 1 H 9-22 ------------------------------------------------- | 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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 46 : : # atomic orbitals 46 : : # shells 30 : : # electrons 46 : : max. iterations 250 : : Hamiltonian GFN2-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 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -24.6538516 -0.246539E+02 0.887E-03 12.19 0.0 T 2 -24.6538516 -0.561244E-08 0.524E-03 12.19 4.1 T 3 -24.6538516 -0.127184E-08 0.260E-04 12.19 82.1 T 4 -24.6538516 -0.496421E-09 0.118E-04 12.19 180.2 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6386197 -17.3777 ... ... ... ... 17 2.0000 -0.4409328 -11.9984 18 2.0000 -0.4297876 -11.6951 19 2.0000 -0.4270785 -11.6214 20 2.0000 -0.4223115 -11.4917 21 2.0000 -0.4195358 -11.4161 22 2.0000 -0.4153555 -11.3024 23 2.0000 -0.4079391 -11.1006 (HOMO) 24 0.0401521 1.0926 (LUMO) 25 0.0512953 1.3958 26 0.0617920 1.6814 27 0.1033508 2.8123 28 0.1145271 3.1164 ... ... ... 46 0.3572230 9.7205 ------------------------------------------------------------- HL-Gap 0.4480912 Eh 12.1932 eV Fermi-level -0.1838935 Eh -5.0040 eV SCC (total) 0 d, 0 h, 0 min, 0.013 sec SCC setup ... 0 min, 0.000 sec ( 1.074%) Dispersion ... 0 min, 0.000 sec ( 1.141%) classical contributions ... 0 min, 0.000 sec ( 0.423%) integral evaluation ... 0 min, 0.003 sec ( 21.494%) iterations ... 0 min, 0.004 sec ( 32.573%) molecular gradient ... 0 min, 0.006 sec ( 42.593%) printout ... 0 min, 0.000 sec ( 0.648%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -24.300687361532 Eh :: :: gradient norm 0.000530068355 Eh/a0 :: :: HOMO-LUMO gap 12.193181335945 eV :: ::.................................................:: :: SCC energy -24.653851606739 Eh :: :: -> isotropic ES 0.003015690372 Eh :: :: -> anisotropic ES 0.005941646236 Eh :: :: -> anisotropic XC 0.013543308463 Eh :: :: -> dispersion -0.016742465580 Eh :: :: repulsion energy 0.353079182365 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -24.300687361532 Eh | | GRADIENT NORM 0.000530068355 Eh/α | | HOMO-LUMO GAP 12.193181335945 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/20 at 10:52:01.164 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.024 sec * cpu-time: 0 d, 0 h, 0 min, 0.023 sec * ratio c/w: 0.976 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.013 sec * cpu-time: 0 d, 0 h, 0 min, 0.013 sec * ratio c/w: 0.956 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -24.300687361530 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 152 Current Energy .... -24.300687362 Eh Current gradient norm .... 0.000530068 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999483982 Lowest eigenvalues of augmented Hessian: -0.000003352 0.002099705 0.008320332 0.013556965 0.030389026 Length of the computed step .... 0.032137763 The final length of the internal step .... 0.032137763 Converting the step to cartesian space: Initial RMS(Int)= 0.0026067168 Transforming coordinates: Iter 0: RMS(Cart)= 0.0052565051 RMS(Int)= 0.0026067288 Iter 1: RMS(Cart)= 0.0000101375 RMS(Int)= 0.0000053637 Iter 2: RMS(Cart)= 0.0000000411 RMS(Int)= 0.0000000283 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000034546 0.0000050000 YES RMS gradient 0.0000252832 0.0001000000 YES MAX gradient 0.0000781465 0.0003000000 YES RMS step 0.0026067168 0.0020000000 NO MAX step 0.0062273602 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.07 Max(Dihed) 0.36 Max(Improp) 0.00 --------------------------------------------------------------------- The gradient convergence is overachieved with reasonable convergence on the displacements Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5242 -0.000053 0.0000 1.5242 2. B(C 2,C 1) 1.5299 -0.000044 0.0001 1.5300 3. B(C 3,C 2) 1.5413 -0.000039 -0.0000 1.5413 4. B(C 4,C 3) 1.5293 -0.000078 0.0000 1.5293 5. B(C 5,C 4) 1.5242 -0.000052 0.0000 1.5242 6. B(C 6,C 5) 1.5299 -0.000044 0.0002 1.5300 7. B(C 6,C 2) 1.5477 0.000031 -0.0000 1.5477 8. B(C 7,C 6) 1.5413 -0.000040 -0.0000 1.5413 9. B(C 7,C 0) 1.5293 -0.000077 0.0000 1.5293 10. B(H 8,C 0) 1.0901 0.000048 -0.0000 1.0901 11. B(H 9,C 0) 1.0898 0.000011 -0.0000 1.0898 12. B(H 10,C 1) 1.0921 0.000043 -0.0000 1.0921 13. B(H 11,C 1) 1.0895 0.000016 -0.0001 1.0894 14. B(H 12,C 2) 1.0918 0.000029 -0.0001 1.0918 15. B(H 13,C 3) 1.0912 0.000032 0.0000 1.0913 16. B(H 14,C 3) 1.0895 0.000027 -0.0001 1.0893 17. B(H 15,C 4) 1.0898 0.000011 -0.0000 1.0898 18. B(H 16,C 4) 1.0901 0.000049 -0.0000 1.0901 19. B(H 17,C 5) 1.0921 0.000043 -0.0000 1.0921 20. B(H 18,C 5) 1.0895 0.000016 -0.0001 1.0894 21. B(H 19,C 6) 1.0918 0.000030 -0.0001 1.0918 22. B(H 20,C 7) 1.0912 0.000030 0.0001 1.0913 23. B(H 21,C 7) 1.0895 0.000028 -0.0002 1.0893 24. A(C 1,C 0,H 9) 112.51 0.000009 0.00 112.51 25. A(C 7,C 0,H 9) 112.22 -0.000011 0.01 112.22 26. A(C 1,C 0,H 8) 109.95 -0.000036 0.03 109.98 27. A(H 8,C 0,H 9) 108.08 0.000018 -0.03 108.06 28. A(C 1,C 0,C 7) 103.40 0.000018 -0.02 103.38 29. A(C 7,C 0,H 8) 110.67 -0.000000 0.01 110.68 30. A(C 0,C 1,H 11) 112.96 0.000030 -0.01 112.95 31. A(C 2,C 1,H 11) 112.49 -0.000008 0.03 112.52 32. A(C 0,C 1,H 10) 109.56 -0.000027 -0.01 109.55 33. A(C 2,C 1,H 10) 109.49 -0.000031 -0.01 109.47 34. A(C 0,C 1,C 2) 104.08 0.000014 0.02 104.10 35. A(H 10,C 1,H 11) 108.19 0.000019 -0.02 108.17 36. A(C 1,C 2,H 12) 110.34 0.000000 -0.03 110.31 37. A(C 1,C 2,C 6) 105.17 -0.000018 0.02 105.20 38. A(C 3,C 2,C 6) 105.89 -0.000012 0.01 105.90 39. A(C 3,C 2,H 12) 109.77 -0.000010 -0.02 109.75 40. A(C 1,C 2,C 3) 113.78 0.000038 -0.00 113.78 41. A(C 6,C 2,H 12) 111.75 0.000001 0.04 111.79 42. A(H 13,C 3,H 14) 107.75 0.000019 -0.02 107.73 43. A(C 4,C 3,H 14) 111.93 0.000024 0.03 111.96 44. A(C 2,C 3,H 14) 111.75 -0.000020 0.06 111.82 45. A(C 2,C 3,H 13) 109.70 -0.000013 -0.04 109.66 46. A(C 2,C 3,C 4) 106.20 0.000015 -0.01 106.19 47. A(C 4,C 3,H 13) 109.49 -0.000026 -0.02 109.47 48. A(C 3,C 4,H 15) 112.22 -0.000012 0.00 112.22 49. A(H 15,C 4,H 16) 108.08 0.000020 -0.03 108.06 50. A(C 5,C 4,H 16) 109.95 -0.000039 0.03 109.98 51. A(C 3,C 4,H 16) 110.66 -0.000001 0.01 110.68 52. A(C 5,C 4,H 15) 112.51 0.000010 -0.00 112.51 53. A(C 3,C 4,C 5) 103.40 0.000019 -0.02 103.38 54. A(C 4,C 5,C 6) 104.07 0.000013 0.03 104.10 55. A(H 17,C 5,H 18) 108.19 0.000019 -0.02 108.17 56. A(C 6,C 5,H 18) 112.49 -0.000007 0.03 112.52 57. A(C 4,C 5,H 18) 112.96 0.000029 -0.01 112.95 58. A(C 6,C 5,H 17) 109.49 -0.000032 -0.01 109.47 59. A(C 4,C 5,H 17) 109.56 -0.000025 -0.01 109.56 60. A(C 5,C 6,C 7) 113.78 0.000038 -0.00 113.78 61. A(C 5,C 6,H 19) 110.34 0.000000 -0.03 110.31 62. A(C 2,C 6,H 19) 111.75 0.000002 0.04 111.79 63. A(C 2,C 6,C 7) 105.89 -0.000012 0.01 105.90 64. A(C 2,C 6,C 5) 105.17 -0.000017 0.02 105.20 65. A(C 7,C 6,H 19) 109.77 -0.000011 -0.02 109.75 66. A(H 20,C 7,H 21) 107.75 0.000020 -0.02 107.73 67. A(C 0,C 7,C 6) 106.21 0.000016 -0.01 106.19 68. A(C 6,C 7,H 21) 111.75 -0.000021 0.07 111.82 69. A(C 0,C 7,H 21) 111.93 0.000025 0.03 111.96 70. A(C 6,C 7,H 20) 109.70 -0.000015 -0.04 109.66 71. A(C 0,C 7,H 20) 109.49 -0.000027 -0.02 109.47 72. D(H 10,C 1,C 0,C 7) -77.42 0.000025 -0.01 -77.43 73. D(H 11,C 1,C 0,C 7) 161.89 0.000000 0.03 161.92 74. D(C 2,C 1,C 0,C 7) 39.58 -0.000016 -0.01 39.57 75. D(C 2,C 1,C 0,H 8) -78.61 -0.000009 -0.03 -78.64 76. D(C 2,C 1,C 0,H 9) 160.87 -0.000013 -0.02 160.86 77. D(H 10,C 1,C 0,H 9) 43.87 0.000029 -0.01 43.86 78. D(H 11,C 1,C 0,H 8) 43.70 0.000007 0.02 43.72 79. D(H 10,C 1,C 0,H 8) 164.38 0.000032 -0.02 164.36 80. D(H 11,C 1,C 0,H 9) -76.82 0.000004 0.03 -76.79 81. D(C 6,C 2,C 1,H 10) 84.03 -0.000030 0.17 84.20 82. D(C 3,C 2,C 1,H 11) -40.20 -0.000038 0.17 -40.03 83. D(C 3,C 2,C 1,C 0) 82.41 0.000003 0.19 82.61 84. D(C 6,C 2,C 1,C 0) -33.02 0.000009 0.17 -32.85 85. D(C 6,C 2,C 1,H 11) -155.64 -0.000032 0.15 -155.49 86. D(C 3,C 2,C 1,H 10) -160.53 -0.000036 0.19 -160.34 87. D(H 12,C 2,C 1,H 10) -36.63 -0.000021 0.13 -36.50 88. D(H 12,C 2,C 1,H 11) 83.69 -0.000023 0.11 83.80 89. D(H 12,C 2,C 1,C 0) -153.69 0.000018 0.13 -153.56 90. D(H 14,C 3,C 2,C 6) 133.04 -0.000004 0.32 133.35 91. D(H 14,C 3,C 2,C 1) 18.02 0.000005 0.29 18.31 92. D(H 13,C 3,C 2,H 12) 13.26 -0.000013 0.34 13.60 93. D(H 13,C 3,C 2,C 6) -107.52 -0.000002 0.30 -107.21 94. D(H 13,C 3,C 2,C 1) 137.47 0.000007 0.27 137.74 95. D(C 4,C 3,C 2,C 6) 10.72 -0.000031 0.25 10.97 96. D(C 4,C 3,C 2,H 12) 131.50 -0.000043 0.29 131.79 97. D(H 14,C 3,C 2,H 12) -106.18 -0.000016 0.35 -105.83 98. D(C 4,C 3,C 2,C 1) -104.30 -0.000022 0.22 -104.07 99. D(C 5,C 4,C 3,C 2) -31.02 0.000031 -0.14 -31.17 100. D(C 5,C 4,C 3,H 13) 87.35 0.000011 -0.20 87.15 101. D(C 5,C 4,C 3,H 14) -153.23 0.000032 -0.23 -153.46 102. D(H 16,C 4,C 3,H 14) -35.55 -0.000002 -0.20 -35.74 103. D(H 16,C 4,C 3,H 13) -154.96 -0.000024 -0.17 -155.13 104. D(H 16,C 4,C 3,C 2) 86.66 -0.000003 -0.11 86.55 105. D(H 15,C 4,C 3,H 14) 85.28 0.000014 -0.22 85.06 106. D(H 15,C 4,C 3,H 13) -34.14 -0.000007 -0.19 -34.33 107. D(H 15,C 4,C 3,C 2) -152.51 0.000013 -0.13 -152.65 108. D(H 18,C 5,C 4,H 16) 43.71 0.000009 0.00 43.72 109. D(H 18,C 5,C 4,H 15) -76.81 0.000004 0.02 -76.79 110. D(H 18,C 5,C 4,C 3) 161.90 0.000001 0.02 161.92 111. D(H 17,C 5,C 4,H 16) 164.40 0.000034 -0.04 164.36 112. D(H 17,C 5,C 4,H 15) 43.88 0.000030 -0.02 43.86 113. D(H 17,C 5,C 4,C 3) -77.41 0.000026 -0.02 -77.43 114. D(C 6,C 5,C 4,C 3) 39.59 -0.000016 -0.02 39.57 115. D(C 6,C 5,C 4,H 16) -78.60 -0.000008 -0.04 -78.64 116. D(C 6,C 5,C 4,H 15) 160.88 -0.000012 -0.03 160.86 117. D(H 19,C 6,C 5,H 17) -36.64 -0.000020 0.14 -36.50 118. D(H 19,C 6,C 5,C 4) -153.70 0.000017 0.14 -153.56 119. D(C 7,C 6,C 5,H 18) -40.20 -0.000036 0.17 -40.03 120. D(C 7,C 6,C 5,C 4) 82.41 0.000004 0.20 82.61 121. D(C 2,C 6,C 5,H 18) -155.64 -0.000031 0.15 -155.49 122. D(C 2,C 6,C 5,H 17) 84.03 -0.000028 0.18 84.21 123. D(C 2,C 6,C 5,C 4) -33.03 0.000009 0.18 -32.85 124. D(H 19,C 6,C 2,H 12) 13.91 0.000024 -0.27 13.65 125. D(H 19,C 6,C 2,C 3) 133.40 0.000005 -0.27 133.13 126. D(H 19,C 6,C 2,C 1) -105.83 0.000034 -0.26 -106.09 127. D(C 7,C 6,C 2,H 12) 133.40 0.000004 -0.27 133.13 128. D(C 7,C 6,C 2,C 3) -107.11 -0.000015 -0.28 -107.38 129. D(C 7,C 6,C 5,H 17) -160.53 -0.000034 0.20 -160.34 130. D(C 7,C 6,C 2,C 1) 13.66 0.000014 -0.26 13.40 131. D(C 5,C 6,C 2,H 12) -105.83 0.000033 -0.26 -106.09 132. D(C 5,C 6,C 2,C 3) 13.66 0.000014 -0.26 13.40 133. D(H 19,C 6,C 5,H 18) 83.69 -0.000023 0.11 83.80 134. D(C 5,C 6,C 2,C 1) 134.43 0.000043 -0.25 134.18 135. D(H 21,C 7,C 6,H 19) -106.18 -0.000014 0.36 -105.82 136. D(H 21,C 7,C 6,C 5) 18.02 0.000006 0.29 18.31 137. D(H 20,C 7,C 6,H 19) 13.26 -0.000012 0.35 13.61 138. D(H 20,C 7,C 6,C 5) 137.46 0.000008 0.28 137.74 139. D(H 20,C 7,C 6,C 2) -107.52 -0.000001 0.31 -107.21 140. D(C 0,C 7,C 6,C 5) -104.30 -0.000023 0.23 -104.07 141. D(C 0,C 7,C 6,C 2) 10.71 -0.000031 0.26 10.97 142. D(H 21,C 7,C 0,H 9) 85.29 0.000016 -0.24 85.05 143. D(H 21,C 7,C 0,H 8) -35.53 0.000000 -0.21 -35.75 144. D(H 21,C 7,C 0,C 1) -153.23 0.000032 -0.24 -153.46 145. D(C 0,C 7,C 6,H 19) 131.50 -0.000042 0.29 131.79 146. D(H 20,C 7,C 0,H 9) -34.13 -0.000007 -0.21 -34.34 147. D(H 20,C 7,C 0,H 8) -154.95 -0.000023 -0.19 -155.14 148. D(H 20,C 7,C 0,C 1) 87.36 0.000009 -0.21 87.14 149. D(H 21,C 7,C 6,C 2) 133.04 -0.000003 0.32 133.36 150. D(C 6,C 7,C 0,H 9) -152.50 0.000015 -0.15 -152.65 151. D(C 6,C 7,C 0,H 8) 86.68 -0.000000 -0.13 86.55 152. D(C 6,C 7,C 0,C 1) -31.02 0.000031 -0.15 -31.17 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 7 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.677893 0.115253 0.847764 C -1.486969 -1.013552 -0.158537 C -0.089621 -0.769410 -0.731892 C 1.048291 -1.326268 0.145958 C 1.672676 -0.120789 0.850017 C 1.483307 1.010769 -0.153477 C 0.086840 0.768196 -0.729655 C -1.052431 1.322648 0.147957 H -1.144313 -0.113994 1.770261 H -2.726130 0.280088 1.095928 H -2.228416 -0.922338 -0.955148 H -1.587869 -2.002159 0.287865 H -0.015390 -1.184338 -1.739003 H 1.797431 -1.806991 -0.485329 H 0.685823 -2.069419 0.855141 H 2.720540 -0.286302 1.099315 H 1.137695 0.105926 1.772321 H 2.225962 0.921776 -0.949211 H 1.583532 1.998136 0.295818 H 0.014175 1.185886 -1.735737 H -1.800631 1.805030 -0.483192 H -0.691079 2.063903 0.859677 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -3.170758 0.217797 1.602041 1 C 6.0000 0 12.011 -2.809964 -1.915336 -0.299592 2 C 6.0000 0 12.011 -0.169360 -1.453974 -1.383076 3 C 6.0000 0 12.011 1.980983 -2.506284 0.275821 4 C 6.0000 0 12.011 3.160899 -0.228257 1.606299 5 C 6.0000 0 12.011 2.803045 1.910076 -0.290030 6 C 6.0000 0 12.011 0.164104 1.451680 -1.378848 7 C 6.0000 0 12.011 -1.988806 2.499442 0.279597 8 H 1.0000 0 1.008 -2.162437 -0.215417 3.345309 9 H 1.0000 0 1.008 -5.151640 0.529290 2.071005 10 H 1.0000 0 1.008 -4.211096 -1.742967 -1.804968 11 H 1.0000 0 1.008 -3.000637 -3.783533 0.543986 12 H 1.0000 0 1.008 -0.029083 -2.238075 -3.286239 13 H 1.0000 0 1.008 3.396652 -3.414717 -0.917138 14 H 1.0000 0 1.008 1.296018 -3.910636 1.615981 15 H 1.0000 0 1.008 5.141076 -0.541033 2.077404 16 H 1.0000 0 1.008 2.149932 0.200171 3.349201 17 H 1.0000 0 1.008 4.206459 1.741905 -1.793749 18 H 1.0000 0 1.008 2.992441 3.775930 0.559014 19 H 1.0000 0 1.008 0.026786 2.240999 -3.280067 20 H 1.0000 0 1.008 -3.402700 3.411012 -0.913100 21 H 1.0000 0 1.008 -1.305950 3.900211 1.624554 ----------------------------------------------------------- | ===================== | | 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 2022/07/20 at 10:52:01.272 ------------------------------------------------- | 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 --acc 1.000000 hostname : compute calculation namespace : cmmd coordinate file : cmmd_XTB.xyz number of atoms : 22 number of electrons : 46 charge : 0 spin : 0.0 first test random number : 0.26420096469349 ID Z sym. atoms 1 6 C 1-8 2 1 H 9-22 ------------------------------------------------- | 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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 46 : : # atomic orbitals 46 : : # shells 30 : : # electrons 46 : : max. iterations 250 : : Hamiltonian GFN2-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 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -24.6539210 -0.246539E+02 0.925E-03 12.19 0.0 T 2 -24.6539210 -0.534087E-08 0.547E-03 12.19 3.9 T 3 -24.6539210 -0.881244E-09 0.269E-04 12.19 79.3 T 4 -24.6539210 -0.765695E-09 0.115E-04 12.19 185.8 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6385985 -17.3772 ... ... ... ... 17 2.0000 -0.4409613 -11.9992 18 2.0000 -0.4297505 -11.6941 19 2.0000 -0.4271425 -11.6231 20 2.0000 -0.4222798 -11.4908 21 2.0000 -0.4194985 -11.4151 22 2.0000 -0.4154207 -11.3042 23 2.0000 -0.4078601 -11.0984 (HOMO) 24 0.0402681 1.0958 (LUMO) 25 0.0513706 1.3979 26 0.0616092 1.6765 27 0.1034358 2.8146 28 0.1144934 3.1155 ... ... ... 46 0.3571539 9.7187 ------------------------------------------------------------- HL-Gap 0.4481282 Eh 12.1942 eV Fermi-level -0.1837960 Eh -5.0013 eV SCC (total) 0 d, 0 h, 0 min, 0.037 sec SCC setup ... 0 min, 0.000 sec ( 0.292%) Dispersion ... 0 min, 0.000 sec ( 0.269%) classical contributions ... 0 min, 0.000 sec ( 0.099%) integral evaluation ... 0 min, 0.002 sec ( 5.350%) iterations ... 0 min, 0.024 sec ( 63.821%) molecular gradient ... 0 min, 0.011 sec ( 29.531%) printout ... 0 min, 0.000 sec ( 0.609%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -24.300689883526 Eh :: :: gradient norm 0.000610109905 Eh/a0 :: :: HOMO-LUMO gap 12.194188742437 eV :: ::.................................................:: :: SCC energy -24.653920984369 Eh :: :: -> isotropic ES 0.003015688060 Eh :: :: -> anisotropic ES 0.005944019806 Eh :: :: -> anisotropic XC 0.013535819349 Eh :: :: -> dispersion -0.016740998886 Eh :: :: repulsion energy 0.353145984380 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -24.300689883526 Eh | | GRADIENT NORM 0.000610109905 Eh/α | | HOMO-LUMO GAP 12.194188742437 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/20 at 10:52:01.320 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.048 sec * cpu-time: 0 d, 0 h, 0 min, 0.029 sec * ratio c/w: 0.613 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.038 sec * cpu-time: 0 d, 0 h, 0 min, 0.019 sec * ratio c/w: 0.511 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -24.300689883530 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** Timings for individual modules: Sum of individual times ... 0.926 sec (= 0.015 min) Geometry relaxation ... 0.461 sec (= 0.008 min) 49.7 % XTB module ... 0.466 sec (= 0.008 min) 50.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 387 msec