***************** * 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> %geom | 7> maxiter 9999 | 8> end | 9> | 10> *xyzfile 0 1 geom.xyz | 11> | 12> | 13> ****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 .... 51 The number of degrees of freedom .... 39 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.5200 0.387533 2. B(C 2,C 1) 1.5261 0.378985 3. B(C 3,C 2) 1.5283 0.375898 4. B(C 4,C 3) 1.5220 0.384658 5. B(C 4,C 0) 1.5184 0.389816 6. B(H 5,C 0) 1.0936 0.355363 7. B(H 6,C 0) 1.0965 0.351602 8. B(H 7,C 1) 1.0940 0.354874 9. B(H 8,C 1) 1.0969 0.351103 10. B(H 9,C 2) 1.0956 0.352775 11. B(H 10,C 2) 1.0952 0.353314 12. B(H 11,C 3) 1.0967 0.351366 13. B(H 12,C 3) 1.0945 0.354152 14. B(H 13,C 4) 1.0937 0.355216 15. B(H 14,C 4) 1.0966 0.351497 16. A(C 4,C 0,H 5) 112.3841 0.325885 17. A(C 1,C 0,C 4) 103.1297 0.368316 18. A(C 1,C 0,H 5) 112.2933 0.325571 19. A(H 5,C 0,H 6) 108.3256 0.289151 20. A(C 1,C 0,H 6) 110.2991 0.325002 21. A(C 4,C 0,H 6) 110.3632 0.325316 22. A(C 2,C 1,H 8) 109.6622 0.323738 23. A(C 2,C 1,H 7) 112.2441 0.324306 24. A(H 7,C 1,H 8) 107.7743 0.289024 25. A(C 0,C 1,H 7) 112.2767 0.325497 26. A(C 0,C 1,C 2) 104.9844 0.366541 27. A(C 0,C 1,H 8) 109.8821 0.324926 28. A(H 9,C 2,H 10) 107.3415 0.289040 29. A(C 1,C 2,C 3) 106.3541 0.364632 30. A(C 1,C 2,H 10) 110.7808 0.324071 31. A(C 3,C 2,H 9) 110.0769 0.323556 32. A(C 1,C 2,H 9) 110.8158 0.323990 33. A(C 3,C 2,H 10) 111.5139 0.323637 34. A(H 11,C 3,H 12) 107.5009 0.288966 35. A(C 4,C 3,H 12) 111.7898 0.324990 36. A(C 2,C 3,H 12) 112.0750 0.323763 37. A(C 4,C 3,H 11) 110.0374 0.324568 38. A(C 2,C 3,H 11) 109.6080 0.323343 39. A(C 2,C 3,C 4) 105.8354 0.365561 40. A(H 13,C 4,H 14) 108.1093 0.289118 41. A(C 3,C 4,H 14) 110.0318 0.324588 42. A(C 0,C 4,H 14) 110.1672 0.325300 43. A(C 3,C 4,H 13) 112.2832 0.325150 44. A(C 0,C 4,H 13) 112.4281 0.325863 45. A(C 0,C 4,C 3) 103.7901 0.367846 46. D(H 7,C 1,C 0,H 5) 80.9311 0.011947 47. D(H 7,C 1,C 0,H 6) -39.9976 0.011947 48. D(C 2,C 1,C 0,H 5) -156.8515 0.011947 49. D(H 7,C 1,C 0,C 4) -157.8535 0.011947 50. D(H 8,C 1,C 0,H 6) -159.9281 0.011947 51. D(C 2,C 1,C 0,C 4) -35.6361 0.011947 52. D(C 2,C 1,C 0,H 6) 82.2198 0.011947 53. D(H 8,C 1,C 0,H 5) -38.9994 0.011947 54. D(H 8,C 1,C 0,C 4) 82.2160 0.011947 55. D(H 9,C 2,C 1,H 7) 20.3280 0.011450 56. D(C 3,C 2,C 1,H 8) -100.2882 0.011450 57. D(C 3,C 2,C 1,C 0) 17.7131 0.011450 58. D(H 10,C 2,C 1,H 8) 21.0534 0.011450 59. D(H 9,C 2,C 1,H 8) 140.0881 0.011450 60. D(H 10,C 2,C 1,H 7) -98.7067 0.011450 61. D(H 10,C 2,C 1,C 0) 139.0547 0.011450 62. D(C 3,C 2,C 1,H 7) 139.9516 0.011450 63. D(H 9,C 2,C 1,C 0) -101.9106 0.011450 64. D(H 12,C 3,C 2,H 9) -110.8121 0.011275 65. D(H 12,C 3,C 2,C 1) 129.0845 0.011275 66. D(H 11,C 3,C 2,H 10) 127.4851 0.011275 67. D(H 11,C 3,C 2,H 9) 8.4601 0.011275 68. D(C 4,C 3,C 2,H 9) 127.0880 0.011275 69. D(C 4,C 3,C 2,C 1) 6.9845 0.011275 70. D(H 11,C 3,C 2,C 1) -111.6433 0.011275 71. D(H 12,C 3,C 2,H 10) 8.2128 0.011275 72. D(C 4,C 3,C 2,H 10) -113.8871 0.011275 73. D(H 13,C 4,C 0,C 1) 161.5189 0.012081 74. D(C 3,C 4,C 0,H 6) -77.8722 0.012081 75. D(C 3,C 4,C 0,H 5) 161.0924 0.012081 76. D(C 3,C 4,C 0,C 1) 39.9387 0.012081 77. D(H 14,C 4,C 3,H 12) -33.4345 0.011778 78. D(H 14,C 4,C 3,H 11) -152.8096 0.011778 79. D(H 13,C 4,C 3,H 12) 87.0267 0.011778 80. D(H 13,C 4,C 3,H 11) -32.3484 0.011778 81. D(H 13,C 4,C 3,C 2) -150.6910 0.011778 82. D(C 0,C 4,C 3,H 12) -151.2963 0.011778 83. D(C 0,C 4,C 3,H 11) 89.3286 0.011778 84. D(C 0,C 4,C 3,C 2) -29.0139 0.011778 85. D(H 14,C 4,C 0,H 6) 164.3599 0.012081 86. D(H 14,C 4,C 0,H 5) 43.3246 0.012081 87. D(H 14,C 4,C 3,C 2) 88.8478 0.011778 88. D(H 14,C 4,C 0,C 1) -77.8292 0.012081 89. D(H 13,C 4,C 0,H 6) 43.7080 0.012081 90. D(H 13,C 4,C 0,H 5) -77.3273 0.012081 ----------------------------------------------------------------- Number of atoms .... 15 Number of degrees of freedom .... 90 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.253970 -0.087850 0.236110 C 0.326710 -1.222030 -0.169190 C -1.082040 -0.675110 0.043510 C -0.946150 0.845120 0.122080 C 0.504630 1.150760 -0.222060 H 2.240750 -0.172920 -0.227570 H 1.384620 -0.073870 1.324710 H 0.508830 -2.133100 0.408370 H 0.473010 -1.462750 -1.229290 H -1.513940 -1.062630 0.972820 H -1.743910 -0.977410 -0.775000 H -1.169630 1.182400 1.141400 H -1.640100 1.355580 -0.553100 H 0.864040 2.060640 0.266980 H 0.614500 1.279940 -1.305450 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.369660 -0.166012 0.446183 1 C 6.0000 0 12.011 0.617392 -2.309302 -0.319723 2 C 6.0000 0 12.011 -2.044759 -1.275773 0.082222 3 C 6.0000 0 12.011 -1.787964 1.597045 0.230698 4 C 6.0000 0 12.011 0.953612 2.174621 -0.419633 5 H 1.0000 0 1.008 4.234404 -0.326771 -0.430045 6 H 1.0000 0 1.008 2.616553 -0.139594 2.503339 7 H 1.0000 0 1.008 0.961549 -4.030975 0.771707 8 H 1.0000 0 1.008 0.893859 -2.764197 -2.323021 9 H 1.0000 0 1.008 -2.860932 -2.008080 1.838363 10 H 1.0000 0 1.008 -3.295512 -1.847037 -1.464538 11 H 1.0000 0 1.008 -2.210280 2.234412 2.156933 12 H 1.0000 0 1.008 -3.099340 2.561675 -1.045208 13 H 1.0000 0 1.008 1.632799 3.894045 0.504519 14 H 1.0000 0 1.008 1.161237 2.418736 -2.466943 ----------------------------------------------------------- | ===================== | | 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 2022/07/22 at 18:47:44.624 ------------------------------------------------- | 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 : 15 number of electrons : 30 charge : 0 spin : 0.0 first test random number : 0.07527712256406 ID Z sym. atoms 1 6 C 1-5 2 1 H 6-15 ------------------------------------------------- | 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 30 : : # atomic orbitals 30 : : # shells 20 : : # electrons 30 : : 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 -16.0004270 -0.160004E+02 0.266E+00 13.67 0.0 T 2 -16.0453832 -0.449562E-01 0.158E+00 13.37 1.0 T 3 -16.0456958 -0.312551E-03 0.831E-01 13.37 1.0 T 4 -16.0458078 -0.112067E-03 0.803E-02 13.35 1.0 T 5 -16.0458081 -0.244111E-06 0.462E-03 13.36 5.6 T 6 -16.0458081 -0.449080E-07 0.200E-03 13.36 12.9 T 7 -16.0458081 -0.395713E-08 0.530E-04 13.36 48.7 T 8 -16.0458081 -0.689152E-09 0.104E-04 13.36 249.2 T *** convergence criteria satisfied after 8 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6335396 -17.2395 ... ... ... ... 9 2.0000 -0.4827275 -13.1357 10 2.0000 -0.4415401 -12.0149 11 2.0000 -0.4388939 -11.9429 12 2.0000 -0.4365247 -11.8784 13 2.0000 -0.4363620 -11.8740 14 2.0000 -0.4202600 -11.4359 15 2.0000 -0.4131029 -11.2411 (HOMO) 16 0.0776863 2.1140 (LUMO) 17 0.0785880 2.1385 18 0.0830294 2.2593 19 0.1250432 3.4026 20 0.1388223 3.7775 ... ... ... 30 0.3462224 9.4212 ------------------------------------------------------------- HL-Gap 0.4907892 Eh 13.3551 eV Fermi-level -0.1677083 Eh -4.5636 eV SCC (total) 0 d, 0 h, 0 min, 0.042 sec SCC setup ... 0 min, 0.000 sec ( 0.816%) Dispersion ... 0 min, 0.000 sec ( 0.232%) classical contributions ... 0 min, 0.000 sec ( 1.008%) integral evaluation ... 0 min, 0.002 sec ( 3.616%) iterations ... 0 min, 0.036 sec ( 86.101%) molecular gradient ... 0 min, 0.003 sec ( 7.364%) printout ... 0 min, 0.000 sec ( 0.826%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -15.813823527310 Eh :: :: gradient norm 0.022707407200 Eh/a0 :: :: HOMO-LUMO gap 13.355054326678 eV :: ::.................................................:: :: SCC energy -16.045808110944 Eh :: :: -> isotropic ES 0.002215602953 Eh :: :: -> anisotropic ES 0.004256460236 Eh :: :: -> anisotropic XC 0.009822111034 Eh :: :: -> dispersion -0.008145854109 Eh :: :: repulsion energy 0.231974178511 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -15.813823527310 Eh | | GRADIENT NORM 0.022707407200 Eh/α | | HOMO-LUMO GAP 13.355054326678 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/22 at 18:47:44.705 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.080 sec * cpu-time: 0 d, 0 h, 0 min, 0.025 sec * ratio c/w: 0.305 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.042 sec * cpu-time: 0 d, 0 h, 0 min, 0.011 sec * ratio c/w: 0.260 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -15.813823527310 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 .... 15 Number of internal coordinates .... 90 Current Energy .... -15.813823527 Eh Current gradient norm .... 0.022707407 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 .... 0.997969285 Lowest eigenvalues of augmented Hessian: -0.000703095 0.011851271 0.014610511 0.045627515 0.045959147 Length of the computed step .... 0.063826607 The final length of the internal step .... 0.063826607 Converting the step to cartesian space: Initial RMS(Int)= 0.0067279151 Transforming coordinates: Iter 0: RMS(Cart)= 0.0094581950 RMS(Int)= 0.0067336744 Iter 1: RMS(Cart)= 0.0000326158 RMS(Int)= 0.0000283370 Iter 2: RMS(Cart)= 0.0000001703 RMS(Int)= 0.0000001533 Iter 3: RMS(Cart)= 0.0000000016 RMS(Int)= 0.0000000013 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0016312823 0.0001000000 NO MAX gradient 0.0070910449 0.0003000000 NO RMS step 0.0067279151 0.0020000000 NO MAX step 0.0192770234 0.0040000000 NO ........................................................ Max(Bonds) 0.0102 Max(Angles) 0.32 Max(Dihed) 0.79 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) 1.5200 -0.004296 0.0057 1.5257 2. B(C 2,C 1) 1.5261 -0.006170 0.0087 1.5348 3. B(C 3,C 2) 1.5283 -0.007091 0.0102 1.5385 4. B(C 4,C 3) 1.5220 -0.005057 0.0069 1.5290 5. B(C 4,C 0) 1.5184 -0.004058 0.0053 1.5237 6. B(H 5,C 0) 1.0936 0.002177 -0.0032 1.0904 7. B(H 6,C 0) 1.0965 0.003068 -0.0046 1.0919 8. B(H 7,C 1) 1.0940 0.002576 -0.0038 1.0901 9. B(H 8,C 1) 1.0969 0.003094 -0.0047 1.0922 10. B(H 9,C 2) 1.0956 0.002937 -0.0044 1.0912 11. B(H 10,C 2) 1.0952 0.002998 -0.0045 1.0907 12. B(H 11,C 3) 1.0967 0.003132 -0.0047 1.0920 13. B(H 12,C 3) 1.0945 0.002871 -0.0043 1.0903 14. B(H 13,C 4) 1.0937 0.002299 -0.0034 1.0903 15. B(H 14,C 4) 1.0966 0.002975 -0.0045 1.0921 16. A(C 4,C 0,H 5) 112.38 -0.000181 0.16 112.55 17. A(C 1,C 0,C 4) 103.13 -0.000495 -0.01 103.12 18. A(C 1,C 0,H 5) 112.29 0.000177 0.10 112.40 19. A(H 5,C 0,H 6) 108.33 0.000036 -0.07 108.26 20. A(C 1,C 0,H 6) 110.30 -0.000080 -0.01 110.29 21. A(C 4,C 0,H 6) 110.36 0.000540 -0.18 110.18 22. A(C 2,C 1,H 8) 109.66 -0.000870 0.28 109.94 23. A(C 2,C 1,H 7) 112.24 0.000292 0.01 112.25 24. A(H 7,C 1,H 8) 107.77 0.000145 -0.07 107.70 25. A(C 0,C 1,H 7) 112.28 -0.000281 0.05 112.33 26. A(C 0,C 1,C 2) 104.98 -0.000100 -0.06 104.92 27. A(C 0,C 1,H 8) 109.88 0.000804 -0.20 109.68 28. A(H 9,C 2,H 10) 107.34 0.000437 -0.15 107.20 29. A(C 1,C 2,C 3) 106.35 0.000677 -0.14 106.22 30. A(C 1,C 2,H 10) 110.78 -0.000392 0.07 110.85 31. A(C 3,C 2,H 9) 110.08 -0.000687 0.21 110.29 32. A(C 1,C 2,H 9) 110.82 0.000071 -0.02 110.79 33. A(C 3,C 2,H 10) 111.51 -0.000128 0.03 111.54 34. A(H 11,C 3,H 12) 107.50 0.000287 -0.10 107.40 35. A(C 4,C 3,H 12) 111.79 -0.000205 -0.01 111.78 36. A(C 2,C 3,H 12) 112.07 0.000005 0.03 112.10 37. A(C 4,C 3,H 11) 110.04 0.000490 -0.12 109.92 38. A(C 2,C 3,H 11) 109.61 -0.000934 0.32 109.93 39. A(C 2,C 3,C 4) 105.84 0.000338 -0.11 105.72 40. A(H 13,C 4,H 14) 108.11 0.000048 -0.06 108.05 41. A(C 3,C 4,H 14) 110.03 -0.000554 0.14 110.18 42. A(C 0,C 4,H 14) 110.17 0.000850 -0.24 109.92 43. A(C 3,C 4,H 13) 112.28 0.000385 0.04 112.32 44. A(C 0,C 4,H 13) 112.43 -0.000364 0.15 112.58 45. A(C 0,C 4,C 3) 103.79 -0.000368 -0.03 103.76 46. D(H 7,C 1,C 0,H 5) 80.93 0.000464 -0.64 80.29 47. D(H 7,C 1,C 0,H 6) -40.00 0.000354 -0.62 -40.62 48. D(C 2,C 1,C 0,H 5) -156.85 0.000595 -0.64 -157.49 49. D(H 7,C 1,C 0,C 4) -157.85 0.000032 -0.40 -158.25 50. D(H 8,C 1,C 0,H 6) -159.93 -0.000193 -0.42 -160.35 51. D(C 2,C 1,C 0,C 4) -35.64 0.000163 -0.40 -36.03 52. D(C 2,C 1,C 0,H 6) 82.22 0.000485 -0.62 81.60 53. D(H 8,C 1,C 0,H 5) -39.00 -0.000083 -0.45 -39.44 54. D(H 8,C 1,C 0,C 4) 82.22 -0.000515 -0.20 82.01 55. D(H 9,C 2,C 1,H 7) 20.33 0.000224 0.03 20.36 56. D(C 3,C 2,C 1,H 8) -100.29 -0.000372 0.29 -99.99 57. D(C 3,C 2,C 1,C 0) 17.71 0.000085 0.16 17.88 58. D(H 10,C 2,C 1,H 8) 21.05 -0.000331 0.29 21.34 59. D(H 9,C 2,C 1,H 8) 140.09 0.000008 0.13 140.22 60. D(H 10,C 2,C 1,H 7) -98.71 -0.000115 0.18 -98.53 61. D(H 10,C 2,C 1,C 0) 139.05 0.000126 0.15 139.21 62. D(C 3,C 2,C 1,H 7) 139.95 -0.000156 0.19 140.14 63. D(H 9,C 2,C 1,C 0) -101.91 0.000465 0.00 -101.91 64. D(H 12,C 3,C 2,H 9) -110.81 0.000109 0.01 -110.80 65. D(H 12,C 3,C 2,C 1) 129.08 0.000002 0.00 129.09 66. D(H 11,C 3,C 2,H 10) 127.49 -0.000133 0.09 127.58 67. D(H 11,C 3,C 2,H 9) 8.46 -0.000148 0.12 8.58 68. D(C 4,C 3,C 2,H 9) 127.09 0.000137 0.08 127.17 69. D(C 4,C 3,C 2,C 1) 6.98 0.000029 0.07 7.06 70. D(H 11,C 3,C 2,C 1) -111.64 -0.000256 0.11 -111.53 71. D(H 12,C 3,C 2,H 10) 8.21 0.000124 -0.01 8.20 72. D(C 4,C 3,C 2,H 10) -113.89 0.000152 0.06 -113.83 73. D(H 13,C 4,C 0,C 1) 161.52 -0.000300 0.58 162.10 74. D(C 3,C 4,C 0,H 6) -77.87 -0.000222 0.58 -77.29 75. D(C 3,C 4,C 0,H 5) 161.09 -0.000525 0.68 161.78 76. D(C 3,C 4,C 0,C 1) 39.94 -0.000335 0.48 40.42 77. D(H 14,C 4,C 3,H 12) -33.43 0.000420 -0.49 -33.93 78. D(H 14,C 4,C 3,H 11) -152.81 -0.000135 -0.28 -153.09 79. D(H 13,C 4,C 3,H 12) 87.03 0.000355 -0.44 86.59 80. D(H 13,C 4,C 3,H 11) -32.35 -0.000200 -0.23 -32.58 81. D(H 13,C 4,C 3,C 2) -150.69 0.000461 -0.49 -151.18 82. D(C 0,C 4,C 3,H 12) -151.30 -0.000109 -0.26 -151.55 83. D(C 0,C 4,C 3,H 11) 89.33 -0.000664 -0.05 89.28 84. D(C 0,C 4,C 3,C 2) -29.01 -0.000003 -0.31 -29.32 85. D(H 14,C 4,C 0,H 6) 164.36 0.000223 0.55 164.91 86. D(H 14,C 4,C 0,H 5) 43.32 -0.000080 0.65 43.97 87. D(H 14,C 4,C 3,C 2) 88.85 0.000526 -0.54 88.31 88. D(H 14,C 4,C 0,C 1) -77.83 0.000110 0.45 -77.38 89. D(H 13,C 4,C 0,H 6) 43.71 -0.000186 0.69 44.40 90. D(H 13,C 4,C 0,H 5) -77.33 -0.000489 0.79 -76.54 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.257123 -0.088091 0.238226 C 0.328826 -1.226976 -0.172935 C -1.088491 -0.679714 0.044787 C -0.950523 0.850465 0.125720 C 0.506368 1.154273 -0.224938 H 2.245041 -0.172991 -0.215333 H 1.379029 -0.071943 1.323172 H 0.512114 -2.137358 0.398053 H 0.479548 -1.461348 -1.229026 H -1.516833 -1.070415 0.969225 H -1.749798 -0.979717 -0.769026 H -1.167689 1.190610 1.140388 H -1.642768 1.360747 -0.544398 H 0.866704 2.064442 0.255169 H 0.616638 1.274786 -1.304765 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.375619 -0.166468 0.450183 1 C 6.0000 0 12.011 0.621391 -2.318648 -0.326800 2 C 6.0000 0 12.011 -2.056950 -1.284472 0.084635 3 C 6.0000 0 12.011 -1.796228 1.607146 0.237576 4 C 6.0000 0 12.011 0.956896 2.181259 -0.425072 5 H 1.0000 0 1.008 4.242513 -0.326906 -0.406921 6 H 1.0000 0 1.008 2.605988 -0.135952 2.500433 7 H 1.0000 0 1.008 0.967755 -4.039021 0.752212 8 H 1.0000 0 1.008 0.906214 -2.761547 -2.322522 9 H 1.0000 0 1.008 -2.866399 -2.022792 1.831570 10 H 1.0000 0 1.008 -3.306639 -1.851397 -1.453248 11 H 1.0000 0 1.008 -2.206613 2.249927 2.155022 12 H 1.0000 0 1.008 -3.104381 2.571440 -1.028762 13 H 1.0000 0 1.008 1.637834 3.901230 0.482199 14 H 1.0000 0 1.008 1.165278 2.408997 -2.465649 ----------------------------------------------------------- | ===================== | | 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 2022/07/22 at 18:47:44.776 ------------------------------------------------- | 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 : 15 number of electrons : 30 charge : 0 spin : 0.0 first test random number : 0.68743187006654 ID Z sym. atoms 1 6 C 1-5 2 1 H 6-15 ------------------------------------------------- | 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 30 : : # atomic orbitals 30 : : # shells 20 : : # electrons 30 : : 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 -16.0481639 -0.160482E+02 0.731E-02 13.22 0.0 T 2 -16.0481684 -0.452038E-05 0.459E-02 13.23 1.0 T 3 -16.0481684 -0.549547E-07 0.558E-03 13.23 4.6 T 4 -16.0481684 -0.241912E-08 0.823E-04 13.23 31.4 T 5 -16.0481684 -0.304503E-10 0.236E-04 13.23 109.6 T *** convergence criteria satisfied after 5 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6320181 -17.1981 ... ... ... ... 9 2.0000 -0.4822072 -13.1215 10 2.0000 -0.4411536 -12.0044 11 2.0000 -0.4387072 -11.9378 12 2.0000 -0.4364153 -11.8755 13 2.0000 -0.4362258 -11.8703 14 2.0000 -0.4204451 -11.4409 15 2.0000 -0.4139272 -11.2635 (HOMO) 16 0.0721558 1.9635 (LUMO) 17 0.0724999 1.9728 18 0.0886728 2.4129 19 0.1319823 3.5914 20 0.1333845 3.6296 ... ... ... 30 0.3496123 9.5134 ------------------------------------------------------------- HL-Gap 0.4860831 Eh 13.2270 eV Fermi-level -0.1708857 Eh -4.6500 eV SCC (total) 0 d, 0 h, 0 min, 0.032 sec SCC setup ... 0 min, 0.000 sec ( 1.142%) Dispersion ... 0 min, 0.000 sec ( 0.534%) classical contributions ... 0 min, 0.000 sec ( 0.196%) integral evaluation ... 0 min, 0.002 sec ( 7.303%) iterations ... 0 min, 0.027 sec ( 83.699%) molecular gradient ... 0 min, 0.002 sec ( 6.739%) printout ... 0 min, 0.000 sec ( 0.349%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -15.814241222376 Eh :: :: gradient norm 0.005064544877 Eh/a0 :: :: HOMO-LUMO gap 13.226993409773 eV :: ::.................................................:: :: SCC energy -16.048168432480 Eh :: :: -> isotropic ES 0.002305024320 Eh :: :: -> anisotropic ES 0.004275171918 Eh :: :: -> anisotropic XC 0.009706949492 Eh :: :: -> dispersion -0.008130395581 Eh :: :: repulsion energy 0.233916722051 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -15.814241222376 Eh | | GRADIENT NORM 0.005064544877 Eh/α | | HOMO-LUMO GAP 13.226993409773 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/22 at 18:47:44.824 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.048 sec * cpu-time: 0 d, 0 h, 0 min, 0.025 sec * ratio c/w: 0.521 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.032 sec * cpu-time: 0 d, 0 h, 0 min, 0.010 sec * ratio c/w: 0.313 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -15.814241222380 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 .... 15 Number of internal coordinates .... 90 Current Energy .... -15.814241222 Eh Current gradient norm .... 0.005064545 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 .... 0.998743425 Lowest eigenvalues of augmented Hessian: -0.000064929 0.011851251 0.013592534 0.045406129 0.045899005 Length of the computed step .... 0.050178623 The final length of the internal step .... 0.050178623 Converting the step to cartesian space: Initial RMS(Int)= 0.0052892913 Transforming coordinates: Iter 0: RMS(Cart)= 0.0072406891 RMS(Int)= 0.0052881724 Iter 1: RMS(Cart)= 0.0000247280 RMS(Int)= 0.0000172505 Iter 2: RMS(Cart)= 0.0000001558 RMS(Int)= 0.0000001513 Iter 3: RMS(Cart)= 0.0000000013 RMS(Int)= 0.0000000010 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004176951 0.0000050000 NO RMS gradient 0.0002952155 0.0001000000 NO MAX gradient 0.0009148389 0.0003000000 NO RMS step 0.0052892913 0.0020000000 NO MAX step 0.0127713249 0.0040000000 NO ........................................................ Max(Bonds) 0.0023 Max(Angles) 0.15 Max(Dihed) 0.73 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) 1.5257 -0.000661 0.0013 1.5270 2. B(C 2,C 1) 1.5348 -0.000869 0.0020 1.5368 3. B(C 3,C 2) 1.5385 -0.000915 0.0023 1.5408 4. B(C 4,C 3) 1.5290 -0.000781 0.0016 1.5306 5. B(C 4,C 0) 1.5237 -0.000679 0.0012 1.5249 6. B(H 5,C 0) 1.0904 0.000422 -0.0009 1.0894 7. B(H 6,C 0) 1.0919 0.000370 -0.0009 1.0910 8. B(H 7,C 1) 1.0901 0.000447 -0.0010 1.0891 9. B(H 8,C 1) 1.0922 0.000542 -0.0012 1.0910 10. B(H 9,C 2) 1.0912 0.000591 -0.0013 1.0899 11. B(H 10,C 2) 1.0907 0.000564 -0.0012 1.0894 12. B(H 11,C 3) 1.0920 0.000619 -0.0014 1.0906 13. B(H 12,C 3) 1.0903 0.000493 -0.0011 1.0891 14. B(H 13,C 4) 1.0903 0.000438 -0.0010 1.0893 15. B(H 14,C 4) 1.0921 0.000429 -0.0010 1.0911 16. A(C 4,C 0,H 5) 112.55 -0.000129 0.10 112.65 17. A(C 1,C 0,C 4) 103.12 0.000010 -0.12 103.00 18. A(C 1,C 0,H 5) 112.40 0.000043 0.05 112.45 19. A(H 5,C 0,H 6) 108.26 -0.000122 0.09 108.35 20. A(C 1,C 0,H 6) 110.29 -0.000023 -0.02 110.27 21. A(C 4,C 0,H 6) 110.18 0.000236 -0.12 110.06 22. A(C 2,C 1,H 8) 109.94 -0.000325 0.14 110.08 23. A(C 2,C 1,H 7) 112.25 0.000257 -0.07 112.19 24. A(H 7,C 1,H 8) 107.70 -0.000163 0.12 107.82 25. A(C 0,C 1,H 7) 112.33 -0.000106 0.01 112.34 26. A(C 0,C 1,C 2) 104.92 -0.000011 -0.08 104.84 27. A(C 0,C 1,H 8) 109.68 0.000353 -0.12 109.56 28. A(H 9,C 2,H 10) 107.19 -0.000136 0.10 107.30 29. A(C 1,C 2,C 3) 106.22 0.000072 -0.06 106.16 30. A(C 1,C 2,H 10) 110.85 -0.000104 0.01 110.87 31. A(C 3,C 2,H 9) 110.29 -0.000203 0.08 110.37 32. A(C 1,C 2,H 9) 110.79 0.000196 -0.07 110.73 33. A(C 3,C 2,H 10) 111.54 0.000178 -0.07 111.48 34. A(H 11,C 3,H 12) 107.40 -0.000160 0.12 107.52 35. A(C 4,C 3,H 12) 111.78 -0.000051 -0.03 111.75 36. A(C 2,C 3,H 12) 112.10 0.000212 -0.07 112.03 37. A(C 4,C 3,H 11) 109.92 0.000274 -0.08 109.84 38. A(C 2,C 3,H 11) 109.93 -0.000325 0.14 110.07 39. A(C 2,C 3,C 4) 105.72 0.000053 -0.08 105.65 40. A(H 13,C 4,H 14) 108.05 -0.000151 0.11 108.16 41. A(C 3,C 4,H 14) 110.18 -0.000209 0.07 110.24 42. A(C 0,C 4,H 14) 109.92 0.000360 -0.15 109.77 43. A(C 3,C 4,H 13) 112.32 0.000203 -0.02 112.30 44. A(C 0,C 4,H 13) 112.58 -0.000177 0.09 112.67 45. A(C 0,C 4,C 3) 103.75 -0.000014 -0.10 103.65 46. D(H 7,C 1,C 0,H 5) 80.29 0.000001 -0.42 79.87 47. D(H 7,C 1,C 0,H 6) -40.62 0.000144 -0.56 -41.18 48. D(C 2,C 1,C 0,H 5) -157.49 0.000249 -0.55 -158.04 49. D(H 7,C 1,C 0,C 4) -158.25 -0.000125 -0.34 -158.59 50. D(H 8,C 1,C 0,H 6) -160.35 0.000179 -0.63 -160.98 51. D(C 2,C 1,C 0,C 4) -36.03 0.000123 -0.47 -36.50 52. D(C 2,C 1,C 0,H 6) 81.60 0.000392 -0.69 80.91 53. D(H 8,C 1,C 0,H 5) -39.44 0.000036 -0.49 -39.94 54. D(H 8,C 1,C 0,C 4) 82.01 -0.000090 -0.42 81.60 55. D(H 9,C 2,C 1,H 7) 20.36 0.000054 0.13 20.48 56. D(C 3,C 2,C 1,H 8) -99.99 -0.000296 0.34 -99.65 57. D(C 3,C 2,C 1,C 0) 17.88 -0.000049 0.22 18.10 58. D(H 10,C 2,C 1,H 8) 21.34 -0.000094 0.23 21.57 59. D(H 9,C 2,C 1,H 8) 140.22 -0.000204 0.32 140.55 60. D(H 10,C 2,C 1,H 7) -98.53 0.000164 0.03 -98.49 61. D(H 10,C 2,C 1,C 0) 139.21 0.000153 0.11 139.32 62. D(C 3,C 2,C 1,H 7) 140.14 -0.000038 0.15 140.29 63. D(H 9,C 2,C 1,C 0) -101.91 0.000043 0.20 -101.70 64. D(H 12,C 3,C 2,H 9) -110.80 0.000239 -0.11 -110.91 65. D(H 12,C 3,C 2,C 1) 129.09 0.000073 -0.04 129.05 66. D(H 11,C 3,C 2,H 10) 127.58 -0.000232 0.23 127.80 67. D(H 11,C 3,C 2,H 9) 8.58 -0.000043 0.09 8.67 68. D(C 4,C 3,C 2,H 9) 127.17 0.000143 0.02 127.19 69. D(C 4,C 3,C 2,C 1) 7.06 -0.000024 0.10 7.16 70. D(H 11,C 3,C 2,C 1) -111.53 -0.000210 0.17 -111.37 71. D(H 12,C 3,C 2,H 10) 8.20 0.000051 0.02 8.22 72. D(C 4,C 3,C 2,H 10) -113.83 -0.000046 0.16 -113.67 73. D(H 13,C 4,C 0,C 1) 162.10 -0.000011 0.50 162.60 74. D(C 3,C 4,C 0,H 6) -77.29 -0.000239 0.68 -76.61 75. D(C 3,C 4,C 0,H 5) 161.78 -0.000161 0.58 162.35 76. D(C 3,C 4,C 0,C 1) 40.42 -0.000152 0.54 40.96 77. D(H 14,C 4,C 3,H 12) -33.93 0.000145 -0.43 -34.36 78. D(H 14,C 4,C 3,H 11) -153.09 0.000197 -0.51 -153.60 79. D(H 13,C 4,C 3,H 12) 86.59 -0.000056 -0.26 86.33 80. D(H 13,C 4,C 3,H 11) -32.58 -0.000005 -0.33 -32.91 81. D(H 13,C 4,C 3,C 2) -151.18 0.000208 -0.42 -151.59 82. D(C 0,C 4,C 3,H 12) -151.55 -0.000169 -0.23 -151.78 83. D(C 0,C 4,C 3,H 11) 89.28 -0.000117 -0.30 88.98 84. D(C 0,C 4,C 3,C 2) -29.32 0.000095 -0.39 -29.71 85. D(H 14,C 4,C 0,H 6) 164.91 -0.000157 0.73 165.64 86. D(H 14,C 4,C 0,H 5) 43.97 -0.000079 0.63 44.60 87. D(H 14,C 4,C 3,C 2) 88.31 0.000409 -0.59 87.72 88. D(H 14,C 4,C 0,C 1) -77.38 -0.000070 0.59 -76.80 89. D(H 13,C 4,C 0,H 6) 44.40 -0.000097 0.64 45.04 90. D(H 13,C 4,C 0,H 5) -76.54 -0.000020 0.54 -76.00 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.256840 -0.087971 0.240929 C 0.329515 -1.227180 -0.176191 C -1.089636 -0.680681 0.045702 C -0.950883 0.851597 0.128554 C 0.506606 1.153997 -0.227959 H 2.247193 -0.173216 -0.204973 H 1.369029 -0.069993 1.325991 H 0.512598 -2.138785 0.390994 H 0.482449 -1.454647 -1.232210 H -1.514223 -1.073592 0.969408 H -1.751405 -0.977871 -0.767095 H -1.162122 1.192254 1.142832 H -1.643824 1.361220 -0.539544 H 0.867356 2.066207 0.245741 H 0.615797 1.265430 -1.307858 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.375084 -0.166241 0.455289 1 C 6.0000 0 12.011 0.622693 -2.319034 -0.332953 2 C 6.0000 0 12.011 -2.059113 -1.286301 0.086365 3 C 6.0000 0 12.011 -1.796908 1.609286 0.242933 4 C 6.0000 0 12.011 0.957346 2.180739 -0.430780 5 H 1.0000 0 1.008 4.246579 -0.327331 -0.387344 6 H 1.0000 0 1.008 2.587090 -0.132267 2.505760 7 H 1.0000 0 1.008 0.968671 -4.041718 0.738872 8 H 1.0000 0 1.008 0.911696 -2.748884 -2.328540 9 H 1.0000 0 1.008 -2.861466 -2.028795 1.831915 10 H 1.0000 0 1.008 -3.309676 -1.847909 -1.449600 11 H 1.0000 0 1.008 -2.196092 2.253033 2.159640 12 H 1.0000 0 1.008 -3.106377 2.572333 -1.019591 13 H 1.0000 0 1.008 1.639064 3.904566 0.464382 14 H 1.0000 0 1.008 1.163688 2.391316 -2.471493 ----------------------------------------------------------- | ===================== | | 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 2022/07/22 at 18:47:44.871 ------------------------------------------------- | 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 : 15 number of electrons : 30 charge : 0 spin : 0.0 first test random number : 0.25237798133713 ID Z sym. atoms 1 6 C 1-5 2 1 H 6-15 ------------------------------------------------- | 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 30 : : # atomic orbitals 30 : : # shells 20 : : # electrons 30 : : 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 -16.0488829 -0.160489E+02 0.223E-02 13.19 0.0 T 2 -16.0488832 -0.334759E-06 0.136E-02 13.19 1.9 T 3 -16.0488832 -0.530733E-08 0.165E-03 13.19 15.6 T 4 -16.0488832 -0.105686E-09 0.251E-04 13.19 102.9 T 5 -16.0488832 -0.115072E-10 0.542E-05 13.19 476.2 T *** convergence criteria satisfied after 5 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6317594 -17.1910 ... ... ... ... 9 2.0000 -0.4821118 -13.1189 10 2.0000 -0.4409588 -11.9991 11 2.0000 -0.4384705 -11.9314 12 2.0000 -0.4362883 -11.8720 13 2.0000 -0.4361380 -11.8679 14 2.0000 -0.4207098 -11.4481 15 2.0000 -0.4142571 -11.2725 (HOMO) 16 0.0706137 1.9215 (LUMO) 17 0.0711297 1.9355 18 0.0905748 2.4647 19 0.1317725 3.5857 20 0.1343975 3.6571 ... ... ... 30 0.3513169 9.5598 ------------------------------------------------------------- HL-Gap 0.4848708 Eh 13.1940 eV Fermi-level -0.1718217 Eh -4.6755 eV SCC (total) 0 d, 0 h, 0 min, 0.032 sec SCC setup ... 0 min, 0.000 sec ( 1.009%) Dispersion ... 0 min, 0.000 sec ( 0.336%) classical contributions ... 0 min, 0.000 sec ( 0.176%) integral evaluation ... 0 min, 0.003 sec ( 8.613%) iterations ... 0 min, 0.023 sec ( 71.684%) molecular gradient ... 0 min, 0.006 sec ( 17.467%) printout ... 0 min, 0.000 sec ( 0.641%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -15.814284974998 Eh :: :: gradient norm 0.001341145210 Eh/a0 :: :: HOMO-LUMO gap 13.194005848187 eV :: ::.................................................:: :: SCC energy -16.048883232525 Eh :: :: -> isotropic ES 0.002333401920 Eh :: :: -> anisotropic ES 0.004266749554 Eh :: :: -> anisotropic XC 0.009690521656 Eh :: :: -> dispersion -0.008129206700 Eh :: :: repulsion energy 0.234587788549 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -15.814284974998 Eh | | GRADIENT NORM 0.001341145210 Eh/α | | HOMO-LUMO GAP 13.194005848187 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/22 at 18:47:44.919 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.048 sec * cpu-time: 0 d, 0 h, 0 min, 0.030 sec * ratio c/w: 0.630 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.032 sec * cpu-time: 0 d, 0 h, 0 min, 0.015 sec * ratio c/w: 0.465 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -15.814284975000 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 .... 15 Number of internal coordinates .... 90 Current Energy .... -15.814284975 Eh Current gradient norm .... 0.001341145 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 .... 0.998367055 Lowest eigenvalues of augmented Hessian: -0.000029892 0.007767788 0.011851329 0.045071205 0.045882488 Length of the computed step .... 0.057218068 The final length of the internal step .... 0.057218068 Converting the step to cartesian space: Initial RMS(Int)= 0.0060313139 Transforming coordinates: Iter 0: RMS(Cart)= 0.0083484502 RMS(Int)= 0.0060274104 Iter 1: RMS(Cart)= 0.0000328622 RMS(Int)= 0.0000212088 Iter 2: RMS(Cart)= 0.0000002431 RMS(Int)= 0.0000002261 Iter 3: RMS(Cart)= 0.0000000023 RMS(Int)= 0.0000000017 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000437526 0.0000050000 NO RMS gradient 0.0001059703 0.0001000000 NO MAX gradient 0.0002571587 0.0003000000 YES RMS step 0.0060313139 0.0020000000 NO MAX step 0.0154142059 0.0040000000 NO ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.16 Max(Dihed) 0.88 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) 1.5270 0.000064 0.0004 1.5274 2. B(C 2,C 1) 1.5368 0.000207 0.0006 1.5375 3. B(C 3,C 2) 1.5408 0.000257 0.0007 1.5415 4. B(C 4,C 3) 1.5306 0.000125 0.0005 1.5311 5. B(C 4,C 0) 1.5249 -0.000013 0.0004 1.5253 6. B(H 5,C 0) 1.0894 -0.000041 -0.0003 1.0891 7. B(H 6,C 0) 1.0910 -0.000159 -0.0001 1.0909 8. B(H 7,C 1) 1.0891 -0.000108 -0.0002 1.0889 9. B(H 8,C 1) 1.0910 -0.000090 -0.0003 1.0907 10. B(H 9,C 2) 1.0899 -0.000082 -0.0004 1.0895 11. B(H 10,C 2) 1.0894 -0.000109 -0.0003 1.0891 12. B(H 11,C 3) 1.0906 -0.000071 -0.0004 1.0902 13. B(H 12,C 3) 1.0891 -0.000125 -0.0002 1.0889 14. B(H 13,C 4) 1.0893 -0.000065 -0.0003 1.0891 15. B(H 14,C 4) 1.0911 -0.000123 -0.0002 1.0909 16. A(C 4,C 0,H 5) 112.65 -0.000081 0.11 112.76 17. A(C 1,C 0,C 4) 102.99 0.000058 -0.15 102.84 18. A(C 1,C 0,H 5) 112.45 -0.000004 0.06 112.51 19. A(H 5,C 0,H 6) 108.35 -0.000097 0.13 108.48 20. A(C 1,C 0,H 6) 110.27 0.000026 -0.04 110.23 21. A(C 4,C 0,H 6) 110.06 0.000111 -0.12 109.94 22. A(C 2,C 1,H 8) 110.08 -0.000089 0.08 110.16 23. A(C 2,C 1,H 7) 112.19 0.000125 -0.06 112.13 24. A(H 7,C 1,H 8) 107.82 -0.000135 0.15 107.97 25. A(C 0,C 1,H 7) 112.34 -0.000057 0.03 112.36 26. A(C 0,C 1,C 2) 104.84 0.000017 -0.10 104.74 27. A(C 0,C 1,H 8) 109.56 0.000145 -0.11 109.45 28. A(H 9,C 2,H 10) 107.30 -0.000163 0.15 107.45 29. A(C 1,C 2,C 3) 106.16 -0.000055 -0.05 106.11 30. A(C 1,C 2,H 10) 110.87 -0.000025 0.01 110.87 31. A(C 3,C 2,H 9) 110.37 -0.000048 0.04 110.41 32. A(C 1,C 2,H 9) 110.73 0.000150 -0.08 110.64 33. A(C 3,C 2,H 10) 111.48 0.000149 -0.08 111.40 34. A(H 11,C 3,H 12) 107.52 -0.000158 0.16 107.69 35. A(C 4,C 3,H 12) 111.75 -0.000017 -0.02 111.73 36. A(C 2,C 3,H 12) 112.03 0.000136 -0.07 111.96 37. A(C 4,C 3,H 11) 109.84 0.000148 -0.09 109.75 38. A(C 2,C 3,H 11) 110.07 -0.000087 0.09 110.16 39. A(C 2,C 3,C 4) 105.65 -0.000017 -0.07 105.57 40. A(H 13,C 4,H 14) 108.16 -0.000114 0.14 108.30 41. A(C 3,C 4,H 14) 110.24 -0.000042 0.02 110.27 42. A(C 0,C 4,H 14) 109.77 0.000142 -0.13 109.64 43. A(C 3,C 4,H 13) 112.30 0.000077 -0.01 112.29 44. A(C 0,C 4,H 13) 112.67 -0.000100 0.10 112.77 45. A(C 0,C 4,C 3) 103.65 0.000048 -0.13 103.51 46. D(H 7,C 1,C 0,H 5) 79.87 -0.000028 -0.47 79.41 47. D(H 7,C 1,C 0,H 6) -41.18 0.000080 -0.64 -41.81 48. D(C 2,C 1,C 0,H 5) -158.04 0.000104 -0.59 -158.63 49. D(H 7,C 1,C 0,C 4) -158.59 -0.000091 -0.40 -158.99 50. D(H 8,C 1,C 0,H 6) -160.98 0.000188 -0.77 -161.76 51. D(C 2,C 1,C 0,C 4) -36.50 0.000041 -0.52 -37.03 52. D(C 2,C 1,C 0,H 6) 80.91 0.000212 -0.76 80.15 53. D(H 8,C 1,C 0,H 5) -39.93 0.000080 -0.60 -40.54 54. D(H 8,C 1,C 0,C 4) 81.60 0.000017 -0.54 81.06 55. D(H 9,C 2,C 1,H 7) 20.48 -0.000015 0.21 20.69 56. D(C 3,C 2,C 1,H 8) -99.65 -0.000172 0.40 -99.25 57. D(C 3,C 2,C 1,C 0) 18.10 -0.000036 0.25 18.35 58. D(H 10,C 2,C 1,H 8) 21.57 -0.000040 0.28 21.85 59. D(H 9,C 2,C 1,H 8) 140.55 -0.000163 0.42 140.96 60. D(H 10,C 2,C 1,H 7) -98.49 0.000109 0.07 -98.42 61. D(H 10,C 2,C 1,C 0) 139.32 0.000096 0.14 139.45 62. D(C 3,C 2,C 1,H 7) 140.29 -0.000023 0.19 140.47 63. D(H 9,C 2,C 1,C 0) -101.70 -0.000028 0.28 -101.43 64. D(H 12,C 3,C 2,H 9) -110.91 0.000149 -0.11 -111.02 65. D(H 12,C 3,C 2,C 1) 129.05 0.000029 -0.00 129.05 66. D(H 11,C 3,C 2,H 10) 127.80 -0.000159 0.28 128.08 67. D(H 11,C 3,C 2,H 9) 8.67 -0.000019 0.11 8.78 68. D(C 4,C 3,C 2,H 9) 127.19 0.000102 0.01 127.20 69. D(C 4,C 3,C 2,C 1) 7.16 -0.000019 0.11 7.27 70. D(H 11,C 3,C 2,C 1) -111.37 -0.000139 0.21 -111.15 71. D(H 12,C 3,C 2,H 10) 8.22 0.000009 0.06 8.28 72. D(C 4,C 3,C 2,H 10) -113.67 -0.000039 0.18 -113.50 73. D(H 13,C 4,C 0,C 1) 162.60 0.000032 0.55 163.15 74. D(C 3,C 4,C 0,H 6) -76.61 -0.000149 0.78 -75.83 75. D(C 3,C 4,C 0,H 5) 162.35 -0.000048 0.63 162.98 76. D(C 3,C 4,C 0,C 1) 40.96 -0.000038 0.59 41.55 77. D(H 14,C 4,C 3,H 12) -34.36 0.000071 -0.50 -34.86 78. D(H 14,C 4,C 3,H 11) -153.60 0.000182 -0.64 -154.24 79. D(H 13,C 4,C 3,H 12) 86.33 -0.000052 -0.31 86.02 80. D(H 13,C 4,C 3,H 11) -32.91 0.000059 -0.45 -33.36 81. D(H 13,C 4,C 3,C 2) -151.59 0.000094 -0.46 -152.05 82. D(C 0,C 4,C 3,H 12) -151.78 -0.000100 -0.29 -152.07 83. D(C 0,C 4,C 3,H 11) 88.98 0.000010 -0.42 88.56 84. D(C 0,C 4,C 3,C 2) -29.70 0.000046 -0.43 -30.14 85. D(H 14,C 4,C 0,H 6) 165.64 -0.000191 0.88 166.52 86. D(H 14,C 4,C 0,H 5) 44.60 -0.000091 0.73 45.33 87. D(H 14,C 4,C 3,C 2) 87.72 0.000217 -0.65 87.07 88. D(H 14,C 4,C 0,C 1) -76.80 -0.000081 0.70 -76.10 89. D(H 13,C 4,C 0,H 6) 45.03 -0.000079 0.73 45.77 90. D(H 13,C 4,C 0,H 5) -76.00 0.000022 0.58 -75.42 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.255759 -0.087735 0.244138 C 0.330030 -1.226385 -0.179456 C -1.089550 -0.680907 0.046501 C -0.950251 0.851938 0.131194 C 0.506593 1.152913 -0.231316 H 2.249411 -0.173472 -0.193485 H 1.356785 -0.067973 1.330167 H 0.512793 -2.140292 0.383710 H 0.484505 -1.445960 -1.236559 H -1.510226 -1.075841 0.970688 H -1.752335 -0.975396 -0.766044 H -1.155056 1.192253 1.146436 H -1.644903 1.361314 -0.534953 H 0.867883 2.068121 0.235501 H 0.613852 1.254194 -1.312201 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.373041 -0.165795 0.461354 1 C 6.0000 0 12.011 0.623666 -2.317532 -0.339122 2 C 6.0000 0 12.011 -2.058951 -1.286729 0.087873 3 C 6.0000 0 12.011 -1.795713 1.609929 0.247921 4 C 6.0000 0 12.011 0.957321 2.178690 -0.437123 5 H 1.0000 0 1.008 4.250770 -0.327815 -0.365634 6 H 1.0000 0 1.008 2.563951 -0.128451 2.513651 7 H 1.0000 0 1.008 0.969038 -4.044566 0.725107 8 H 1.0000 0 1.008 0.915581 -2.732469 -2.336759 9 H 1.0000 0 1.008 -2.853913 -2.033046 1.834334 10 H 1.0000 0 1.008 -3.311434 -1.843231 -1.447613 11 H 1.0000 0 1.008 -2.182739 2.253032 2.166451 12 H 1.0000 0 1.008 -3.108416 2.572510 -1.010915 13 H 1.0000 0 1.008 1.640062 3.908182 0.445032 14 H 1.0000 0 1.008 1.160013 2.370084 -2.479701 ----------------------------------------------------------- | ===================== | | 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 2022/07/22 at 18:47:45.002 ------------------------------------------------- | 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 : 15 number of electrons : 30 charge : 0 spin : 0.0 first test random number : 0.01608723041583 ID Z sym. atoms 1 6 C 1-5 2 1 H 6-15 ------------------------------------------------- | 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 30 : : # atomic orbitals 30 : : # shells 20 : : # electrons 30 : : 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 -16.0490204 -0.160490E+02 0.205E-02 13.18 0.0 T 2 -16.0490204 -0.500114E-07 0.122E-02 13.18 2.1 T 3 -16.0490204 -0.715285E-08 0.591E-04 13.18 43.7 T 4 -16.0490204 -0.246786E-09 0.274E-04 13.18 94.3 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6317548 -17.1909 ... ... ... ... 9 2.0000 -0.4820936 -13.1184 10 2.0000 -0.4408037 -11.9949 11 2.0000 -0.4382078 -11.9242 12 2.0000 -0.4362017 -11.8697 13 2.0000 -0.4360766 -11.8662 14 2.0000 -0.4210091 -11.4562 15 2.0000 -0.4144723 -11.2784 (HOMO) 16 0.0700262 1.9055 (LUMO) 17 0.0707046 1.9240 18 0.0914037 2.4872 19 0.1318050 3.5866 20 0.1346092 3.6629 ... ... ... 30 0.3521963 9.5837 ------------------------------------------------------------- HL-Gap 0.4844985 Eh 13.1839 eV Fermi-level -0.1722231 Eh -4.6864 eV SCC (total) 0 d, 0 h, 0 min, 0.009 sec SCC setup ... 0 min, 0.000 sec ( 1.837%) Dispersion ... 0 min, 0.000 sec ( 1.201%) classical contributions ... 0 min, 0.000 sec ( 0.476%) integral evaluation ... 0 min, 0.002 sec ( 21.513%) iterations ... 0 min, 0.004 sec ( 44.606%) molecular gradient ... 0 min, 0.002 sec ( 27.667%) printout ... 0 min, 0.000 sec ( 2.510%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -15.814304882812 Eh :: :: gradient norm 0.001602921921 Eh/a0 :: :: HOMO-LUMO gap 13.183876432817 eV :: ::.................................................:: :: SCC energy -16.049020413886 Eh :: :: -> isotropic ES 0.002345852688 Eh :: :: -> anisotropic ES 0.004257241237 Eh :: :: -> anisotropic XC 0.009701964224 Eh :: :: -> dispersion -0.008131094784 Eh :: :: repulsion energy 0.234705100573 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -15.814304882812 Eh | | GRADIENT NORM 0.001602921921 Eh/α | | HOMO-LUMO GAP 13.183876432817 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/22 at 18:47:45.024 ------------------------------------------------------------------------ total: * 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: 0.963 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.009 sec * cpu-time: 0 d, 0 h, 0 min, 0.008 sec * ratio c/w: 0.907 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -15.814304882810 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 .... 15 Number of internal coordinates .... 90 Current Energy .... -15.814304883 Eh Current gradient norm .... 0.001602922 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 .... 0.999205442 Lowest eigenvalues of augmented Hessian: -0.000010844 0.004886037 0.011851371 0.045590400 0.045966844 Length of the computed step .... 0.039887491 The final length of the internal step .... 0.039887491 Converting the step to cartesian space: Initial RMS(Int)= 0.0042045107 Transforming coordinates: Iter 0: RMS(Cart)= 0.0057429193 RMS(Int)= 0.0042020683 Iter 1: RMS(Cart)= 0.0000153504 RMS(Int)= 0.0000096794 Iter 2: RMS(Cart)= 0.0000000770 RMS(Int)= 0.0000000700 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000199078 0.0000050000 NO RMS gradient 0.0001182037 0.0001000000 NO MAX gradient 0.0004967062 0.0003000000 NO RMS step 0.0042045107 0.0020000000 NO MAX step 0.0107828207 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.10 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) 1.5274 0.000259 -0.0002 1.5272 2. B(C 2,C 1) 1.5375 0.000444 -0.0003 1.5372 3. B(C 3,C 2) 1.5415 0.000497 -0.0003 1.5412 4. B(C 4,C 3) 1.5311 0.000352 -0.0002 1.5309 5. B(C 4,C 0) 1.5253 0.000204 -0.0001 1.5252 6. B(H 5,C 0) 1.0891 -0.000141 0.0000 1.0892 7. B(H 6,C 0) 1.0909 -0.000215 0.0002 1.0911 8. B(H 7,C 1) 1.0889 -0.000189 0.0001 1.0891 9. B(H 8,C 1) 1.0907 -0.000229 0.0002 1.0908 10. B(H 9,C 2) 1.0895 -0.000231 0.0002 1.0897 11. B(H 10,C 2) 1.0891 -0.000234 0.0002 1.0893 12. B(H 11,C 3) 1.0902 -0.000240 0.0001 1.0903 13. B(H 12,C 3) 1.0889 -0.000216 0.0002 1.0891 14. B(H 13,C 4) 1.0891 -0.000160 0.0001 1.0891 15. B(H 14,C 4) 1.0909 -0.000213 0.0002 1.0911 16. A(C 4,C 0,H 5) 112.76 -0.000032 0.08 112.84 17. A(C 1,C 0,C 4) 102.84 0.000032 -0.10 102.74 18. A(C 1,C 0,H 5) 112.51 -0.000031 0.05 112.56 19. A(H 5,C 0,H 6) 108.48 -0.000032 0.07 108.55 20. A(C 1,C 0,H 6) 110.23 0.000051 -0.05 110.18 21. A(C 4,C 0,H 6) 109.94 0.000018 -0.07 109.88 22. A(C 2,C 1,H 8) 110.16 0.000060 -0.00 110.16 23. A(C 2,C 1,H 7) 112.13 -0.000006 -0.01 112.12 24. A(H 7,C 1,H 8) 107.97 -0.000041 0.08 108.05 25. A(C 0,C 1,H 7) 112.37 -0.000022 0.04 112.40 26. A(C 0,C 1,C 2) 104.74 0.000016 -0.06 104.67 27. A(C 0,C 1,H 8) 109.45 -0.000002 -0.06 109.40 28. A(H 9,C 2,H 10) 107.45 -0.000073 0.09 107.54 29. A(C 1,C 2,C 3) 106.11 -0.000070 -0.02 106.08 30. A(C 1,C 2,H 10) 110.87 0.000011 0.01 110.88 31. A(C 3,C 2,H 9) 110.41 0.000036 0.00 110.41 32. A(C 1,C 2,H 9) 110.64 0.000052 -0.05 110.60 33. A(C 3,C 2,H 10) 111.40 0.000048 -0.03 111.37 34. A(H 11,C 3,H 12) 107.69 -0.000060 0.09 107.78 35. A(C 4,C 3,H 12) 111.73 -0.000007 0.01 111.74 36. A(C 2,C 3,H 12) 111.96 0.000018 -0.01 111.94 37. A(C 4,C 3,H 11) 109.75 0.000030 -0.06 109.69 38. A(C 2,C 3,H 11) 110.16 0.000059 0.00 110.16 39. A(C 2,C 3,C 4) 105.57 -0.000036 -0.04 105.53 40. A(H 13,C 4,H 14) 108.30 -0.000032 0.08 108.38 41. A(C 3,C 4,H 14) 110.27 0.000062 -0.02 110.24 42. A(C 0,C 4,H 14) 109.64 -0.000008 -0.07 109.57 43. A(C 3,C 4,H 13) 112.29 -0.000025 0.02 112.31 44. A(C 0,C 4,H 13) 112.77 -0.000032 0.07 112.84 45. A(C 0,C 4,C 3) 103.51 0.000041 -0.09 103.42 46. D(H 7,C 1,C 0,H 5) 79.41 0.000015 -0.36 79.05 47. D(H 7,C 1,C 0,H 6) -41.81 0.000042 -0.45 -42.27 48. D(C 2,C 1,C 0,H 5) -158.63 0.000005 -0.38 -159.01 49. D(H 7,C 1,C 0,C 4) -158.99 -0.000019 -0.30 -159.30 50. D(H 8,C 1,C 0,H 6) -161.76 0.000110 -0.55 -162.30 51. D(C 2,C 1,C 0,C 4) -37.03 -0.000029 -0.33 -37.35 52. D(C 2,C 1,C 0,H 6) 80.15 0.000032 -0.48 79.67 53. D(H 8,C 1,C 0,H 5) -40.54 0.000083 -0.45 -40.99 54. D(H 8,C 1,C 0,C 4) 81.06 0.000049 -0.40 80.67 55. D(H 9,C 2,C 1,H 7) 20.69 -0.000052 0.20 20.90 56. D(C 3,C 2,C 1,H 8) -99.25 -0.000037 0.27 -98.99 57. D(C 3,C 2,C 1,C 0) 18.35 -0.000002 0.16 18.52 58. D(H 10,C 2,C 1,H 8) 21.85 -0.000017 0.22 22.07 59. D(H 9,C 2,C 1,H 8) 140.96 -0.000067 0.30 141.27 60. D(H 10,C 2,C 1,H 7) -98.42 -0.000002 0.12 -98.31 61. D(H 10,C 2,C 1,C 0) 139.45 0.000019 0.11 139.57 62. D(C 3,C 2,C 1,H 7) 140.47 -0.000022 0.17 140.64 63. D(H 9,C 2,C 1,C 0) -101.43 -0.000031 0.20 -101.23 64. D(H 12,C 3,C 2,H 9) -111.02 0.000016 -0.02 -111.04 65. D(H 12,C 3,C 2,C 1) 129.05 -0.000024 0.05 129.10 66. D(H 11,C 3,C 2,H 10) 128.08 -0.000045 0.18 128.27 67. D(H 11,C 3,C 2,H 9) 8.78 -0.000008 0.09 8.87 68. D(C 4,C 3,C 2,H 9) 127.20 0.000037 0.00 127.20 69. D(C 4,C 3,C 2,C 1) 7.27 -0.000003 0.07 7.34 70. D(H 11,C 3,C 2,C 1) -111.15 -0.000048 0.16 -110.99 71. D(H 12,C 3,C 2,H 10) 8.28 -0.000020 0.08 8.36 72. D(C 4,C 3,C 2,H 10) -113.50 0.000001 0.09 -113.40 73. D(H 13,C 4,C 0,C 1) 163.15 0.000023 0.37 163.52 74. D(C 3,C 4,C 0,H 6) -75.83 -0.000039 0.51 -75.32 75. D(C 3,C 4,C 0,H 5) 162.98 0.000011 0.41 163.39 76. D(C 3,C 4,C 0,C 1) 41.55 0.000045 0.37 41.92 77. D(H 14,C 4,C 3,H 12) -34.86 0.000032 -0.38 -35.24 78. D(H 14,C 4,C 3,H 11) -154.24 0.000092 -0.46 -154.70 79. D(H 13,C 4,C 3,H 12) 86.02 0.000017 -0.28 85.74 80. D(H 13,C 4,C 3,H 11) -33.36 0.000077 -0.36 -33.72 81. D(H 13,C 4,C 3,C 2) -152.05 0.000012 -0.31 -152.37 82. D(C 0,C 4,C 3,H 12) -152.07 -0.000009 -0.24 -152.30 83. D(C 0,C 4,C 3,H 11) 88.56 0.000051 -0.32 88.23 84. D(C 0,C 4,C 3,C 2) -30.14 -0.000014 -0.27 -30.41 85. D(H 14,C 4,C 0,H 6) 166.52 -0.000129 0.62 167.14 86. D(H 14,C 4,C 0,H 5) 45.33 -0.000079 0.52 45.85 87. D(H 14,C 4,C 3,C 2) 87.07 0.000027 -0.41 86.66 88. D(H 14,C 4,C 0,C 1) -76.10 -0.000045 0.48 -75.62 89. D(H 13,C 4,C 0,H 6) 45.77 -0.000061 0.51 46.28 90. D(H 13,C 4,C 0,H 5) -75.42 -0.000011 0.41 -75.01 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.254764 -0.087506 0.246357 C 0.330312 -1.225457 -0.181258 C -1.088902 -0.680693 0.046834 C -0.949381 0.851790 0.132471 C 0.506536 1.151901 -0.233475 H 2.250907 -0.173582 -0.185613 H 1.348285 -0.066771 1.333273 H 0.513007 -2.141451 0.378820 H 0.485140 -1.439720 -1.239568 H -1.507362 -1.076489 0.971842 H -1.752602 -0.974004 -0.765631 H -1.150114 1.191161 1.149001 H -1.645670 1.361592 -0.531936 H 0.868338 2.069444 0.228533 H 0.612033 1.246555 -1.315330 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.371160 -0.165363 0.465548 1 C 6.0000 0 12.011 0.624199 -2.315778 -0.342528 2 C 6.0000 0 12.011 -2.057726 -1.286324 0.088503 3 C 6.0000 0 12.011 -1.794069 1.609650 0.250334 4 C 6.0000 0 12.011 0.957214 2.176778 -0.441204 5 H 1.0000 0 1.008 4.253597 -0.328022 -0.350757 6 H 1.0000 0 1.008 2.547890 -0.126179 2.519521 7 H 1.0000 0 1.008 0.969442 -4.046755 0.715866 8 H 1.0000 0 1.008 0.916781 -2.720677 -2.342445 9 H 1.0000 0 1.008 -2.848501 -2.034269 1.836515 10 H 1.0000 0 1.008 -3.311937 -1.840600 -1.446833 11 H 1.0000 0 1.008 -2.173400 2.250968 2.171298 12 H 1.0000 0 1.008 -3.109866 2.573036 -1.005213 13 H 1.0000 0 1.008 1.640920 3.910683 0.431865 14 H 1.0000 0 1.008 1.156575 2.355647 -2.485614 ----------------------------------------------------------- | ===================== | | 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 2022/07/22 at 18:47:45.073 ------------------------------------------------- | 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 : 15 number of electrons : 30 charge : 0 spin : 0.0 first test random number : 0.94212220679923 ID Z sym. atoms 1 6 C 1-5 2 1 H 6-15 ------------------------------------------------- | 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 30 : : # atomic orbitals 30 : : # shells 20 : : # electrons 30 : : 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 -16.0489182 -0.160489E+02 0.136E-02 13.19 0.0 T 2 -16.0489182 -0.127713E-07 0.804E-03 13.19 3.2 T 3 -16.0489182 -0.358794E-08 0.399E-04 13.19 64.7 T 4 -16.0489182 -0.197563E-09 0.195E-04 13.19 132.3 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6318700 -17.1941 ... ... ... ... 9 2.0000 -0.4821051 -13.1187 10 2.0000 -0.4407362 -11.9930 11 2.0000 -0.4380500 -11.9199 12 2.0000 -0.4362018 -11.8697 13 2.0000 -0.4360772 -11.8663 14 2.0000 -0.4211887 -11.4611 15 2.0000 -0.4145210 -11.2797 (HOMO) 16 0.0701668 1.9093 (LUMO) 17 0.0709287 1.9301 18 0.0914226 2.4877 19 0.1321255 3.5953 20 0.1343143 3.6549 ... ... ... 30 0.3523020 9.5866 ------------------------------------------------------------- HL-Gap 0.4846878 Eh 13.1890 eV Fermi-level -0.1721771 Eh -4.6852 eV SCC (total) 0 d, 0 h, 0 min, 0.007 sec SCC setup ... 0 min, 0.000 sec ( 1.641%) Dispersion ... 0 min, 0.000 sec ( 1.040%) classical contributions ... 0 min, 0.000 sec ( 0.343%) integral evaluation ... 0 min, 0.001 sec ( 14.755%) iterations ... 0 min, 0.003 sec ( 37.245%) molecular gradient ... 0 min, 0.003 sec ( 36.193%) printout ... 0 min, 0.000 sec ( 5.602%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -15.814311679880 Eh :: :: gradient norm 0.001141863631 Eh/a0 :: :: HOMO-LUMO gap 13.189027371246 eV :: ::.................................................:: :: SCC energy -16.048918175778 Eh :: :: -> isotropic ES 0.002346087271 Eh :: :: -> anisotropic ES 0.004248869227 Eh :: :: -> anisotropic XC 0.009715009573 Eh :: :: -> dispersion -0.008133598494 Eh :: :: repulsion energy 0.234596097647 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -15.814311679880 Eh | | GRADIENT NORM 0.001141863631 Eh/α | | HOMO-LUMO GAP 13.189027371246 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/22 at 18:47:45.088 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.015 sec * cpu-time: 0 d, 0 h, 0 min, 0.014 sec * ratio c/w: 0.944 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.007 sec * cpu-time: 0 d, 0 h, 0 min, 0.007 sec * ratio c/w: 0.894 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -15.814311679880 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 .... 15 Number of internal coordinates .... 90 Current Energy .... -15.814311680 Eh Current gradient norm .... 0.001141864 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 .... 0.999880028 Lowest eigenvalues of augmented Hessian: -0.000002546 0.004105100 0.011851528 0.045612633 0.045945469 Length of the computed step .... 0.015491507 The final length of the internal step .... 0.015491507 Converting the step to cartesian space: Initial RMS(Int)= 0.0016329482 Transforming coordinates: Iter 0: RMS(Cart)= 0.0020702309 RMS(Int)= 0.0016326180 Iter 1: RMS(Cart)= 0.0000019856 RMS(Int)= 0.0000012638 Iter 2: RMS(Cart)= 0.0000000036 RMS(Int)= 0.0000000032 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000067971 0.0000050000 NO RMS gradient 0.0000635176 0.0001000000 YES MAX gradient 0.0002263290 0.0003000000 YES RMS step 0.0016329482 0.0020000000 YES MAX step 0.0038269066 0.0040000000 YES ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.04 Max(Dihed) 0.22 Max(Improp) 0.00 --------------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. 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) 1.5272 0.000144 -0.0002 1.5270 2. B(C 2,C 1) 1.5372 0.000213 -0.0003 1.5369 3. B(C 3,C 2) 1.5412 0.000226 -0.0003 1.5409 4. B(C 4,C 3) 1.5309 0.000183 -0.0003 1.5306 5. B(C 4,C 0) 1.5252 0.000137 -0.0002 1.5250 6. B(H 5,C 0) 1.0892 -0.000064 0.0001 1.0893 7. B(H 6,C 0) 1.0911 -0.000090 0.0002 1.0913 8. B(H 7,C 1) 1.0891 -0.000071 0.0001 1.0892 9. B(H 8,C 1) 1.0908 -0.000124 0.0002 1.0910 10. B(H 9,C 2) 1.0897 -0.000118 0.0002 1.0899 11. B(H 10,C 2) 1.0893 -0.000103 0.0002 1.0895 12. B(H 11,C 3) 1.0903 -0.000135 0.0002 1.0905 13. B(H 12,C 3) 1.0891 -0.000082 0.0001 1.0892 14. B(H 13,C 4) 1.0891 -0.000067 0.0001 1.0892 15. B(H 14,C 4) 1.0911 -0.000102 0.0002 1.0913 16. A(C 4,C 0,H 5) 112.84 -0.000002 0.03 112.87 17. A(C 1,C 0,C 4) 102.74 -0.000006 -0.03 102.70 18. A(C 1,C 0,H 5) 112.56 -0.000029 0.03 112.59 19. A(H 5,C 0,H 6) 108.55 0.000013 0.01 108.56 20. A(C 1,C 0,H 6) 110.18 0.000040 -0.03 110.15 21. A(C 4,C 0,H 6) 109.88 -0.000017 -0.01 109.86 22. A(C 2,C 1,H 8) 110.16 0.000084 -0.04 110.12 23. A(C 2,C 1,H 7) 112.13 -0.000058 0.03 112.15 24. A(H 7,C 1,H 8) 108.05 0.000025 0.00 108.06 25. A(C 0,C 1,H 7) 112.41 -0.000005 0.03 112.44 26. A(C 0,C 1,C 2) 104.67 0.000002 -0.02 104.65 27. A(C 0,C 1,H 8) 109.40 -0.000048 -0.01 109.38 28. A(H 9,C 2,H 10) 107.54 0.000017 0.01 107.54 29. A(C 1,C 2,C 3) 106.08 -0.000026 -0.01 106.08 30. A(C 1,C 2,H 10) 110.88 0.000015 0.01 110.89 31. A(C 3,C 2,H 9) 110.41 0.000046 -0.02 110.40 32. A(C 1,C 2,H 9) 110.60 -0.000021 -0.00 110.59 33. A(C 3,C 2,H 10) 111.37 -0.000031 0.01 111.38 34. A(H 11,C 3,H 12) 107.78 0.000021 0.00 107.78 35. A(C 4,C 3,H 12) 111.74 -0.000005 0.03 111.77 36. A(C 2,C 3,H 12) 111.94 -0.000048 0.03 111.97 37. A(C 4,C 3,H 11) 109.69 -0.000027 -0.02 109.67 38. A(C 2,C 3,H 11) 110.16 0.000081 -0.04 110.12 39. A(C 2,C 3,C 4) 105.53 -0.000020 -0.01 105.52 40. A(H 13,C 4,H 14) 108.38 0.000022 0.01 108.39 41. A(C 3,C 4,H 14) 110.24 0.000071 -0.03 110.21 42. A(C 0,C 4,H 14) 109.57 -0.000049 -0.01 109.57 43. A(C 3,C 4,H 13) 112.31 -0.000053 0.03 112.34 44. A(C 0,C 4,H 13) 112.84 0.000003 0.03 112.87 45. A(C 0,C 4,C 3) 103.42 0.000007 -0.03 103.39 46. D(H 7,C 1,C 0,H 5) 79.05 0.000048 -0.17 78.88 47. D(H 7,C 1,C 0,H 6) -42.27 0.000023 -0.18 -42.45 48. D(C 2,C 1,C 0,H 5) -159.01 -0.000024 -0.13 -159.14 49. D(H 7,C 1,C 0,C 4) -159.30 0.000027 -0.14 -159.43 50. D(H 8,C 1,C 0,H 6) -162.30 0.000026 -0.20 -162.50 51. D(C 2,C 1,C 0,C 4) -37.35 -0.000045 -0.09 -37.45 52. D(C 2,C 1,C 0,H 6) 79.67 -0.000050 -0.14 79.53 53. D(H 8,C 1,C 0,H 5) -40.99 0.000052 -0.19 -41.17 54. D(H 8,C 1,C 0,C 4) 80.67 0.000031 -0.15 80.51 55. D(H 9,C 2,C 1,H 7) 20.90 -0.000047 0.12 21.01 56. D(C 3,C 2,C 1,H 8) -98.99 0.000032 0.09 -98.90 57. D(C 3,C 2,C 1,C 0) 18.52 0.000018 0.05 18.56 58. D(H 10,C 2,C 1,H 8) 22.07 -0.000013 0.11 22.17 59. D(H 9,C 2,C 1,H 8) 141.27 0.000004 0.11 141.38 60. D(H 10,C 2,C 1,H 7) -98.31 -0.000063 0.11 -98.20 61. D(H 10,C 2,C 1,C 0) 139.57 -0.000026 0.06 139.63 62. D(C 3,C 2,C 1,H 7) 140.64 -0.000019 0.09 140.73 63. D(H 9,C 2,C 1,C 0) -101.23 -0.000010 0.07 -101.16 64. D(H 12,C 3,C 2,H 9) -111.04 -0.000056 0.05 -110.99 65. D(H 12,C 3,C 2,C 1) 129.10 -0.000040 0.07 129.17 66. D(H 11,C 3,C 2,H 10) 128.27 0.000025 0.05 128.32 67. D(H 11,C 3,C 2,H 9) 8.87 -0.000006 0.05 8.92 68. D(C 4,C 3,C 2,H 9) 127.20 -0.000009 0.00 127.21 69. D(C 4,C 3,C 2,C 1) 7.34 0.000007 0.02 7.36 70. D(H 11,C 3,C 2,C 1) -110.99 0.000010 0.06 -110.93 71. D(H 12,C 3,C 2,H 10) 8.36 -0.000025 0.06 8.42 72. D(C 4,C 3,C 2,H 10) -113.40 0.000022 0.01 -113.39 73. D(H 13,C 4,C 0,C 1) 163.52 -0.000002 0.14 163.66 74. D(C 3,C 4,C 0,H 6) -75.32 0.000020 0.16 -75.16 75. D(C 3,C 4,C 0,H 5) 163.39 0.000017 0.14 163.53 76. D(C 3,C 4,C 0,C 1) 41.92 0.000056 0.11 42.03 77. D(H 14,C 4,C 3,H 12) -35.24 0.000018 -0.17 -35.40 78. D(H 14,C 4,C 3,H 11) -154.70 0.000013 -0.18 -154.88 79. D(H 13,C 4,C 3,H 12) 85.74 0.000060 -0.16 85.58 80. D(H 13,C 4,C 3,H 11) -33.72 0.000055 -0.17 -33.90 81. D(H 13,C 4,C 3,C 2) -152.37 -0.000015 -0.12 -152.48 82. D(C 0,C 4,C 3,H 12) -152.30 0.000039 -0.13 -152.43 83. D(C 0,C 4,C 3,H 11) 88.23 0.000034 -0.14 88.10 84. D(C 0,C 4,C 3,C 2) -30.41 -0.000035 -0.08 -30.49 85. D(H 14,C 4,C 0,H 6) 167.14 -0.000042 0.22 167.36 86. D(H 14,C 4,C 0,H 5) 45.85 -0.000046 0.20 46.05 87. D(H 14,C 4,C 3,C 2) 86.66 -0.000057 -0.12 86.54 88. D(H 14,C 4,C 0,C 1) -75.62 -0.000007 0.17 -75.45 89. D(H 13,C 4,C 0,H 6) 46.28 -0.000038 0.20 46.47 90. D(H 13,C 4,C 0,H 5) -75.01 -0.000041 0.17 -74.84 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 5 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.254359 -0.087377 0.247155 C 0.330425 -1.225019 -0.181593 C -1.088479 -0.680500 0.046806 C -0.948922 0.851627 0.132567 C 0.506553 1.151472 -0.234149 H 2.251512 -0.173549 -0.182679 H 1.345388 -0.066448 1.334450 H 0.513299 -2.142065 0.376923 H 0.484946 -1.437484 -1.240528 H -1.506574 -1.076197 0.972249 H -1.752594 -0.973990 -0.765485 H -1.148462 1.190193 1.149840 H -1.646034 1.362100 -0.530685 H 0.868686 2.069982 0.225902 H 0.611188 1.244027 -1.316453 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 2.370395 -0.165119 0.467056 1 C 6.0000 0 12.011 0.624412 -2.314951 -0.343162 2 C 6.0000 0 12.011 -2.056928 -1.285958 0.088450 3 C 6.0000 0 12.011 -1.793202 1.609341 0.250515 4 C 6.0000 0 12.011 0.957247 2.175966 -0.442477 5 H 1.0000 0 1.008 4.254741 -0.327960 -0.345213 6 H 1.0000 0 1.008 2.542415 -0.125568 2.521746 7 H 1.0000 0 1.008 0.969995 -4.047917 0.712281 8 H 1.0000 0 1.008 0.916414 -2.716451 -2.344258 9 H 1.0000 0 1.008 -2.847013 -2.033718 1.837284 10 H 1.0000 0 1.008 -3.311923 -1.840575 -1.446556 11 H 1.0000 0 1.008 -2.170279 2.249138 2.172882 12 H 1.0000 0 1.008 -3.110554 2.573997 -1.002848 13 H 1.0000 0 1.008 1.641579 3.911699 0.426893 14 H 1.0000 0 1.008 1.154978 2.350870 -2.487736 ----------------------------------------------------------- | ===================== | | 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 2022/07/22 at 18:47:45.143 ------------------------------------------------- | 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 : 15 number of electrons : 30 charge : 0 spin : 0.0 first test random number : 0.44644092075084 ID Z sym. atoms 1 6 C 1-5 2 1 H 6-15 ------------------------------------------------- | 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 30 : : # atomic orbitals 30 : : # shells 20 : : # electrons 30 : : 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 -16.0488369 -0.160488E+02 0.500E-03 13.20 0.0 T 2 -16.0488369 -0.731859E-08 0.298E-03 13.20 8.7 T 3 -16.0488369 -0.448981E-09 0.228E-04 13.20 113.0 T 4 -16.0488369 -0.946798E-11 0.689E-05 13.20 374.8 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6319477 -17.1962 ... ... ... ... 9 2.0000 -0.4821074 -13.1188 10 2.0000 -0.4407302 -11.9929 11 2.0000 -0.4380154 -11.9190 12 2.0000 -0.4362468 -11.8709 13 2.0000 -0.4361111 -11.8672 14 2.0000 -0.4212283 -11.4622 15 2.0000 -0.4144836 -11.2787 (HOMO) 16 0.0704309 1.9165 (LUMO) 17 0.0711941 1.9373 18 0.0912106 2.4820 19 0.1322569 3.5989 20 0.1341636 3.6508 ... ... ... 30 0.3520732 9.5804 ------------------------------------------------------------- HL-Gap 0.4849145 Eh 13.1952 eV Fermi-level -0.1720264 Eh -4.6811 eV SCC (total) 0 d, 0 h, 0 min, 0.009 sec SCC setup ... 0 min, 0.000 sec ( 1.176%) Dispersion ... 0 min, 0.000 sec ( 0.759%) classical contributions ... 0 min, 0.000 sec ( 0.301%) integral evaluation ... 0 min, 0.001 sec ( 13.271%) iterations ... 0 min, 0.004 sec ( 42.488%) molecular gradient ... 0 min, 0.003 sec ( 40.125%) printout ... 0 min, 0.000 sec ( 1.776%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -15.814313366053 Eh :: :: gradient norm 0.000497848720 Eh/a0 :: :: HOMO-LUMO gap 13.195196441405 eV :: ::.................................................:: :: SCC energy -16.048836878888 Eh :: :: -> isotropic ES 0.002342725001 Eh :: :: -> anisotropic ES 0.004244905299 Eh :: :: -> anisotropic XC 0.009717418625 Eh :: :: -> dispersion -0.008134806430 Eh :: :: repulsion energy 0.234513126374 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -15.814313366053 Eh | | GRADIENT NORM 0.000497848720 Eh/α | | HOMO-LUMO GAP 13.195196441405 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/07/22 at 18:47:45.164 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.021 sec * cpu-time: 0 d, 0 h, 0 min, 0.020 sec * ratio c/w: 0.963 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.009 sec * cpu-time: 0 d, 0 h, 0 min, 0.008 sec * ratio c/w: 0.919 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -15.814313366050 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** Timings for individual modules: Sum of individual times ... 0.482 sec (= 0.008 min) Geometry relaxation ... 0.168 sec (= 0.003 min) 34.8 % XTB module ... 0.314 sec (= 0.005 min) 65.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 722 msec