***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] 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 : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: 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) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model 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: 7.0.0 For citations please refer to: https://libxc.gitlab.io 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 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 13:51:16 2026 * Host name: algochem-pc1 * Process ID: 59365 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,13} *********************************** *************************************** The coordinates will be read from file: orca.xyz *************************************** Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = orca.inp | 1> !PBE D4 DEF2-SVP OPT | 2> | 3> %PAL NPROCS 10 END | 4> | 5> * xyzfile 0 1 orca.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Almloef's Model Max. no of cycles MaxIter .... 72 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 redundant internal coordinates (2022) Making redundant internal coordinates ... (2022 redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done The number of degrees of freedom .... 115 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.4637 0.476557 2. B(C 2,C 1) 1.4610 0.481264 3. B(C 3,C 2) 1.3057 0.851628 4. B(C 4,C 3) 1.4791 0.450425 5. B(C 5,C 4) 1.3234 0.798112 6. B(C 6,C 1) 1.5349 0.366962 7. B(C 7,C 6) 1.5313 0.371794 8. B(C 8,C 7) 1.4883 0.435440 9. B(C 9,C 8) 1.4859 0.439260 10. B(C 9,C 0) 1.3373 0.758380 11. B(H 10,C 0) 1.0823 0.370448 12. B(H 11,C 1) 1.1155 0.327945 13. B(H 12,C 2) 1.0998 0.347379 14. B(H 13,C 3) 1.0674 0.391202 15. B(H 14,C 4) 1.0816 0.371375 16. B(H 15,C 5) 1.0718 0.385056 17. B(H 16,C 5) 1.0804 0.372971 18. B(H 17,C 6) 1.0863 0.365043 19. B(H 18,C 6) 1.1082 0.336804 20. B(H 19,C 7) 1.1140 0.329698 21. B(H 20,C 7) 1.1099 0.334760 22. B(H 21,C 8) 1.1295 0.311461 23. B(H 22,C 8) 1.1263 0.315117 24. B(H 23,C 9) 1.0900 0.360123 25. A(C 1,C 0,H 10) 126.3408 0.339250 26. A(C 1,C 0,C 9) 117.9727 0.429283 27. A(C 9,C 0,H 10) 115.6865 0.366999 28. A(C 0,C 1,H 11) 107.3054 0.332441 29. A(C 0,C 1,C 2) 116.0651 0.396000 30. A(C 2,C 1,C 6) 107.0285 0.378368 31. A(C 6,C 1,H 11) 106.0401 0.318460 32. A(C 2,C 1,H 11) 114.2119 0.332984 33. A(C 0,C 1,C 6) 105.3814 0.377725 34. A(C 3,C 2,H 12) 116.2859 0.370269 35. A(C 1,C 2,H 12) 116.8431 0.336184 36. A(C 1,C 2,C 3) 126.8710 0.439111 37. A(C 2,C 3,C 4) 122.8219 0.433902 38. A(C 4,C 3,H 13) 116.6007 0.339143 39. A(C 2,C 3,H 13) 120.5774 0.377935 40. A(C 5,C 4,H 14) 121.0769 0.370389 41. A(C 3,C 4,H 14) 117.0517 0.336216 42. A(C 3,C 4,C 5) 121.8714 0.428873 43. A(H 15,C 5,H 16) 121.8696 0.295559 44. A(C 4,C 5,H 16) 118.6368 0.370663 45. A(C 4,C 5,H 15) 119.4936 0.372703 46. A(C 1,C 6,C 7) 105.3369 0.361949 47. A(C 7,C 6,H 18) 111.4262 0.320533 48. A(C 1,C 6,H 18) 106.7453 0.319848 49. A(C 7,C 6,H 17) 112.0904 0.324791 50. A(C 1,C 6,H 17) 104.9947 0.324094 51. A(H 17,C 6,H 18) 115.3673 0.288421 52. A(C 6,C 7,H 19) 110.5105 0.319418 53. A(C 8,C 7,H 20) 110.9818 0.328633 54. A(C 6,C 7,H 20) 104.7424 0.320214 55. A(C 8,C 7,H 19) 111.6254 0.327808 56. A(C 6,C 7,C 8) 111.9803 0.372727 57. A(H 19,C 7,H 20) 106.6581 0.283609 58. A(H 21,C 8,H 22) 102.4330 0.278507 59. A(C 7,C 8,C 9) 114.9290 0.383640 60. A(C 9,C 8,H 22) 111.2351 0.325844 61. A(C 7,C 8,H 22) 109.8658 0.325376 62. A(C 9,C 8,H 21) 108.7399 0.325219 63. A(C 7,C 8,H 21) 108.8677 0.324752 64. A(C 0,C 9,C 8) 123.0282 0.423064 65. A(C 8,C 9,H 23) 116.2819 0.333109 66. A(C 0,C 9,H 23) 120.6899 0.365226 67. D(C 6,C 1,C 0,H 10) 135.5467 0.016745 68. D(C 6,C 1,C 0,C 9) -44.4849 0.016745 69. D(C 2,C 1,C 0,H 10) 17.3385 0.016745 70. D(H 11,C 1,C 0,C 9) 68.2131 0.016745 71. D(C 2,C 1,C 0,C 9) -162.6930 0.016745 72. D(C 3,C 2,C 1,C 6) -119.9908 0.017080 73. D(C 3,C 2,C 1,C 0) -2.6924 0.017080 74. D(H 12,C 2,C 1,C 6) 60.0025 0.017080 75. D(C 3,C 2,C 1,H 11) 122.9718 0.017080 76. D(H 12,C 2,C 1,C 0) 177.3009 0.017080 77. D(H 13,C 3,C 2,H 12) -179.9852 0.053152 78. D(H 13,C 3,C 2,C 1) 0.0081 0.053152 79. D(C 4,C 3,C 2,H 12) 0.0072 0.053152 80. D(C 4,C 3,C 2,C 1) -179.9995 0.053152 81. D(C 5,C 4,C 3,C 2) 179.9999 0.013829 82. D(H 14,C 4,C 3,H 13) 179.9929 0.013829 83. D(H 14,C 4,C 3,C 2) 0.0002 0.013829 84. D(C 5,C 4,C 3,H 13) -0.0074 0.013829 85. D(H 16,C 5,C 4,H 14) 179.9999 0.046006 86. D(H 16,C 5,C 4,C 3) 0.0002 0.046006 87. D(H 15,C 5,C 4,H 14) -0.0003 0.046006 88. D(H 15,C 5,C 4,C 3) 180.0000 0.046006 89. D(H 17,C 6,C 1,H 11) 76.3445 0.010776 90. D(H 17,C 6,C 1,C 2) -45.9551 0.010776 91. D(H 17,C 6,C 1,C 0) -170.0708 0.010776 92. D(C 7,C 6,C 1,H 11) -42.1557 0.010776 93. D(C 7,C 6,C 1,C 2) -164.4554 0.010776 94. D(C 7,C 6,C 1,C 0) 71.4289 0.010776 95. D(C 8,C 7,C 6,H 18) 59.3840 0.011044 96. D(C 8,C 7,C 6,H 17) -169.6238 0.011044 97. D(C 8,C 7,C 6,C 1) -55.9924 0.011044 98. D(H 19,C 7,C 6,H 18) -65.7378 0.011044 99. D(H 19,C 7,C 6,H 17) 65.2544 0.011044 100. D(H 19,C 7,C 6,C 1) 178.8858 0.011044 101. D(H 21,C 8,C 7,H 20) 134.3884 0.014984 102. D(H 21,C 8,C 7,H 19) 15.5528 0.014984 103. D(H 21,C 8,C 7,C 6) -108.9513 0.014984 104. D(C 9,C 8,C 7,H 20) -103.3869 0.014984 105. D(C 9,C 8,C 7,H 19) 137.7775 0.014984 106. D(C 9,C 8,C 7,C 6) 13.2734 0.014984 107. D(H 23,C 9,C 8,H 21) -40.4910 0.014238 108. D(H 23,C 9,C 8,C 7) -162.7847 0.014238 109. D(C 0,C 9,C 8,H 22) -108.4214 0.014238 110. D(C 0,C 9,C 8,H 21) 139.5086 0.014238 111. D(C 0,C 9,C 8,C 7) 17.2149 0.014238 112. D(H 23,C 9,C 0,H 10) -0.0311 0.041105 113. D(H 23,C 9,C 0,C 1) 179.9971 0.041105 114. D(C 8,C 9,C 0,H 10) 179.9693 0.041105 115. D(C 8,C 9,C 0,C 1) -0.0025 0.041105 ----------------------------------------------------------------- Number of atoms .... 24 Number of degrees of freedom .... 115 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.603907 -0.557969 1.112354 C 0.312887 -0.591970 -0.321746 C -1.069943 -0.314247 -0.702951 C -2.074043 -0.089153 0.100754 C -3.444185 0.183667 -0.384990 C -4.448422 0.409397 0.446771 C 1.180106 0.513543 -0.939462 C 2.617183 -0.010114 -0.865475 C 3.008375 -0.369061 0.524893 C 1.882189 -0.452405 1.490649 H -0.120064 -0.610718 1.915118 H 0.712241 -1.554914 -0.718621 H -1.293236 -0.291300 -1.779590 H -1.934399 -0.094949 1.159014 H -3.593915 0.191390 -1.456156 H -5.426268 0.603085 0.053107 H -4.254396 0.392329 1.509510 H 0.830940 0.605175 -1.964016 H 1.044799 1.415071 -0.309336 H 3.324011 0.724852 -1.314070 H 2.626550 -0.903365 -1.524117 H 3.754399 0.390512 0.902075 H 3.612155 -1.319862 0.519249 H 2.149126 -0.423086 2.547033 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.141219 -1.054409 2.102044 1 C 6.0000 0 12.011 0.591271 -1.118661 -0.608012 2 C 6.0000 0 12.011 -2.021899 -0.593841 -1.328385 3 C 6.0000 0 12.011 -3.919373 -0.168475 0.190397 4 C 6.0000 0 12.011 -6.508566 0.347080 -0.727526 5 C 6.0000 0 12.011 -8.406299 0.773648 0.844275 6 C 6.0000 0 12.011 2.230077 0.970456 -1.775326 7 C 6.0000 0 12.011 4.945759 -0.019113 -1.635511 8 C 6.0000 0 12.011 5.685005 -0.697424 0.991904 9 C 6.0000 0 12.011 3.556822 -0.854922 2.816918 10 H 1.0000 0 1.008 -0.226888 -1.154090 3.619049 11 H 1.0000 0 1.008 1.345940 -2.938362 -1.357997 12 H 1.0000 0 1.008 -2.443862 -0.550477 -3.362938 13 H 1.0000 0 1.008 -3.655484 -0.179428 2.190219 14 H 1.0000 0 1.008 -6.791515 0.361675 -2.751736 15 H 1.0000 0 1.008 -10.254160 1.139665 0.100358 16 H 1.0000 0 1.008 -8.039643 0.741394 2.852560 17 H 1.0000 0 1.008 1.570249 1.143615 -3.711452 18 H 1.0000 0 1.008 1.974384 2.674097 -0.584560 19 H 1.0000 0 1.008 6.281470 1.369772 -2.483232 20 H 1.0000 0 1.008 4.963460 -1.707112 -2.880164 21 H 1.0000 0 1.008 7.094786 0.737961 1.704675 22 H 1.0000 0 1.008 6.825984 -2.494178 0.981238 23 H 1.0000 0 1.008 4.061260 -0.799517 4.813195 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.463725219569 0.00000000 0.00000000 C 2 1 0 1.461049665704 116.06514144 0.00000000 C 3 2 1 1.305689796951 126.87104026 357.30757937 C 4 3 2 1.479076430108 122.82187966 180.00052786 C 5 4 3 1.323356469811 121.87144537 179.99994930 C 2 1 3 1.534861832148 105.38141182 118.20812413 C 7 2 1 1.531300438760 105.33685059 71.42892334 C 8 7 2 1.488286701243 111.98030480 304.00757215 C 1 2 3 1.337256795326 117.97265834 197.30697104 H 1 2 3 1.082287626067 126.34083861 17.33854400 H 2 1 3 1.115461577141 107.30539725 230.90608039 H 3 2 1 1.099789918566 116.84306453 177.30091413 H 4 3 2 1.067449421730 120.57742251 0.00000000 H 5 4 3 1.081607746452 117.05168963 0.00000000 H 6 5 4 1.071759854611 119.49357709 179.99995252 H 6 5 4 1.080440459915 118.63682164 0.00000000 H 7 2 1 1.086289196253 104.99467754 189.92917726 H 7 2 1 1.108205529182 106.74528516 312.86853753 H 8 7 2 1.114010016456 110.51049939 178.88576737 H 8 7 2 1.109862322026 104.74243404 64.37165051 H 9 8 7 1.129499540517 108.86767213 251.04868689 H 9 8 7 1.126323525785 109.86576896 139.61659242 H 10 1 2 1.089982624259 120.68994429 179.99712376 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.766039800298 0.00000000 0.00000000 C 2 1 0 2.760983736238 116.06514144 0.00000000 C 3 2 1 2.467396132092 126.87104026 357.30757937 C 4 3 2 2.795049384041 122.82187966 180.00052786 C 5 4 3 2.500781305495 121.87144537 179.99994930 C 2 1 3 2.900468516169 105.38141182 118.20812413 C 7 2 1 2.893738458010 105.33685059 71.42892334 C 8 7 2 2.812454274106 111.98030480 304.00757215 C 1 2 3 2.527049113891 117.97265834 197.30697104 H 1 2 3 2.045227211399 126.34083861 17.33854400 H 2 1 3 2.107916893708 107.30539725 230.90608039 H 3 2 1 2.078301750937 116.84306453 177.30091413 H 4 3 2 2.017187068883 120.57742251 0.00000000 H 5 4 3 2.043942425122 117.05168963 0.00000000 H 6 5 4 2.025332606546 119.49357709 179.99995252 H 6 5 4 2.041736573247 118.63682164 0.00000000 H 7 2 1 2.052789083156 104.99467754 189.92917726 H 7 2 1 2.094204950251 106.74528516 312.86853753 H 8 7 2 2.105173841548 110.51049939 178.88576737 H 8 7 2 2.097335834988 104.74243404 64.37165051 H 9 8 7 2.134444799968 108.86767213 251.04868689 H 9 8 7 2.128443001926 109.86576896 139.61659242 H 10 1 2 2.059768650582 120.68994429 179.99712376 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4631 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11637 la=0 lb=0: 1540 shell pairs la=1 lb=0: 1742 shell pairs la=1 lb=1: 519 shell pairs la=2 lb=0: 499 shell pairs la=2 lb=1: 286 shell pairs la=2 lb=2: 45 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.20 MB left = 4086.80 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 495.344801026034 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.229e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104566 Total number of batches ... 1646 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.1 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 644 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 210 Nuclear Repulsion ENuc .... 495.3448010260 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 73.996793745 EX = -55.296784604 EC = -2.431446455 EX+EC = -57.728231059 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.2 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 12.1 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.3579595856638775 0.00e+00 9.40e-03 6.19e-02 1.33e-01 0.700 0.2 2 -388.4746041459994217 -1.17e-01 6.96e-03 3.85e-02 6.79e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -388.5176759738571377 -4.31e-02 2.90e-03 1.21e-02 2.40e-02 0.700 0.3 4 -388.5426648825633151 -2.50e-02 4.66e-03 2.41e-02 9.19e-03 0.000 0.2 5 -388.5981366745770060 -5.55e-02 1.13e-03 6.65e-03 6.42e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -388.5986021055870765 -4.65e-04 4.23e-04 3.16e-03 1.13e-03 0.2 *** Restarting incremental Fock matrix formation *** 7 -388.5986326400850999 -3.05e-05 2.88e-04 2.20e-03 2.56e-04 0.2 8 -388.5986303481639084 2.29e-06 1.10e-04 1.70e-03 6.71e-04 0.1 9 -388.5986353351336788 -4.99e-06 1.37e-04 7.68e-04 2.12e-04 0.1 10 -388.5986350226748414 3.12e-07 5.65e-05 4.93e-04 1.84e-04 0.1 11 -388.5986363573222775 -1.33e-06 4.02e-05 4.01e-04 5.55e-05 0.1 12 -388.5986361641616327 1.93e-07 2.33e-05 2.02e-04 9.43e-05 0.1 13 -388.5986364263133623 -2.62e-07 7.78e-06 5.72e-05 8.84e-06 0.1 14 -388.5986364272025071 -8.89e-10 3.32e-06 3.79e-05 1.58e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.59863643158172 Eh -10574.30648 eV Components: Nuclear Repulsion : 495.34480102603430 Eh 13479.01730 eV Electronic Energy : -883.94343745761603 Eh -24053.32378 eV One Electron Energy: -1504.66268793935842 Eh -40943.95329 eV Two Electron Energy: 620.71925048174239 Eh 16890.62951 eV Virial components: Potential Energy : -773.31438769904253 Eh -21042.95429 eV Kinetic Energy : 384.71575126746075 Eh 10468.64781 eV Virial Ratio : 2.01009286765964 DFT components: N(Alpha) : 37.000026196893 electrons N(Beta) : 37.000026196893 electrons N(Total) : 74.000052393786 electrons E(X) : -56.501847795728 Eh E(C) : -2.442234716612 Eh E(XC) : -58.944082512340 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.8914e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7880e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.3152e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1268e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5769e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.0815e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.899452 -269.3778 1 2.0000 -9.897998 -269.3382 2 2.0000 -9.893383 -269.2126 3 2.0000 -9.893256 -269.2092 4 2.0000 -9.892564 -269.1903 5 2.0000 -9.888078 -269.0683 6 2.0000 -9.887551 -269.0540 7 2.0000 -9.884430 -268.9690 8 2.0000 -9.884142 -268.9612 9 2.0000 -9.882643 -268.9204 10 2.0000 -0.777733 -21.1632 11 2.0000 -0.726731 -19.7753 12 2.0000 -0.689401 -18.7596 13 2.0000 -0.665494 -18.1090 14 2.0000 -0.640070 -17.4172 15 2.0000 -0.562693 -15.3117 16 2.0000 -0.537504 -14.6262 17 2.0000 -0.506364 -13.7789 18 2.0000 -0.493934 -13.4406 19 2.0000 -0.461670 -12.5627 20 2.0000 -0.448778 -12.2119 21 2.0000 -0.416159 -11.3243 22 2.0000 -0.409534 -11.1440 23 2.0000 -0.387892 -10.5551 24 2.0000 -0.367796 -10.0083 25 2.0000 -0.360301 -9.8043 26 2.0000 -0.354169 -9.6374 27 2.0000 -0.338901 -9.2220 28 2.0000 -0.337756 -9.1908 29 2.0000 -0.324582 -8.8323 30 2.0000 -0.300626 -8.1804 31 2.0000 -0.288093 -7.8394 32 2.0000 -0.286347 -7.7919 33 2.0000 -0.277497 -7.5511 34 2.0000 -0.264036 -7.1848 35 2.0000 -0.212735 -5.7888 36 2.0000 -0.197365 -5.3706 37 0.0000 -0.045195 -1.2298 38 0.0000 -0.018583 -0.5057 39 0.0000 0.029416 0.8004 40 0.0000 0.041783 1.1370 41 0.0000 0.043383 1.1805 42 0.0000 0.059222 1.6115 43 0.0000 0.072890 1.9834 44 0.0000 0.082214 2.2372 45 0.0000 0.084511 2.2997 46 0.0000 0.098299 2.6748 47 0.0000 0.106619 2.9012 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.032250 1 C : 0.035238 2 C : -0.048492 3 C : 0.022371 4 C : -0.010343 5 C : -0.013291 6 C : -0.005254 7 C : 0.015147 8 C : 0.043021 9 C : -0.092299 10 H : -0.019044 11 H : 0.032250 12 H : -0.014925 13 H : -0.027459 14 H : -0.014284 15 H : 0.017742 16 H : 0.014667 17 H : 0.005523 18 H : 0.030059 19 H : 0.016116 20 H : 0.004105 21 H : 0.020740 22 H : 0.031577 23 H : -0.010913 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.170997 s : 3.170997 pz : 0.875623 p : 2.827642 px : 0.943911 py : 1.008108 dz2 : 0.007890 d : 0.033612 dxz : 0.012175 dyz : 0.004596 dx2y2 : 0.004229 dxy : 0.004722 1 C s : 2.949504 s : 2.949504 pz : 0.981401 p : 2.970248 px : 0.991106 py : 0.997741 dz2 : 0.010252 d : 0.045009 dxz : 0.008912 dyz : 0.008306 dx2y2 : 0.008910 dxy : 0.008629 2 C s : 3.204372 s : 3.204372 pz : 0.900409 p : 2.808729 px : 0.922019 py : 0.986301 dz2 : 0.009996 d : 0.035392 dxz : 0.009486 dyz : 0.002537 dx2y2 : 0.005925 dxy : 0.007448 3 C s : 3.145312 s : 3.145312 pz : 0.899317 p : 2.798339 px : 0.902193 py : 0.996829 dz2 : 0.010017 d : 0.033978 dxz : 0.009066 dyz : 0.002630 dx2y2 : 0.005627 dxy : 0.006639 4 C s : 3.160379 s : 3.160379 pz : 0.891134 p : 2.815911 px : 0.956984 py : 0.967793 dz2 : 0.010091 d : 0.034053 dxz : 0.008811 dyz : 0.002602 dx2y2 : 0.005734 dxy : 0.006815 5 C s : 3.094506 s : 3.094506 pz : 0.928588 p : 2.894413 px : 0.951853 py : 1.013973 dz2 : 0.008111 d : 0.024371 dxz : 0.007315 dyz : 0.002099 dx2y2 : 0.003722 dxy : 0.003125 6 C s : 3.044854 s : 3.044854 pz : 0.965366 p : 2.925984 px : 0.962960 py : 0.997657 dz2 : 0.007473 d : 0.034417 dxz : 0.005624 dyz : 0.005907 dx2y2 : 0.008038 dxy : 0.007375 7 C s : 2.967707 s : 2.967707 pz : 1.019185 p : 2.982639 px : 0.970860 py : 0.992594 dz2 : 0.006614 d : 0.034507 dxz : 0.007036 dyz : 0.008669 dx2y2 : 0.005465 dxy : 0.006724 8 C s : 2.918749 s : 2.918749 pz : 0.979925 p : 3.003753 px : 1.017534 py : 1.006294 dz2 : 0.009011 d : 0.034478 dxz : 0.008214 dyz : 0.005903 dx2y2 : 0.002914 dxy : 0.008436 9 C s : 3.174917 s : 3.174917 pz : 0.881440 p : 2.883868 px : 0.995881 py : 1.006548 dz2 : 0.008455 d : 0.033513 dxz : 0.010532 dyz : 0.001632 dx2y2 : 0.005014 dxy : 0.007879 10 H s : 0.994599 s : 0.994599 pz : 0.009288 p : 0.024446 px : 0.009389 py : 0.005768 11 H s : 0.945921 s : 0.945921 pz : 0.005728 p : 0.021829 px : 0.004900 py : 0.011201 12 H s : 0.992015 s : 0.992015 pz : 0.013694 p : 0.022910 px : 0.004298 py : 0.004918 13 H s : 1.002431 s : 1.002431 pz : 0.014809 p : 0.025029 px : 0.004838 py : 0.005382 14 H s : 0.990988 s : 0.990988 pz : 0.014248 p : 0.023296 px : 0.004191 py : 0.004857 15 H s : 0.957418 s : 0.957418 pz : 0.005892 p : 0.024841 px : 0.013002 py : 0.005947 16 H s : 0.960811 s : 0.960811 pz : 0.014133 p : 0.024522 px : 0.004966 py : 0.005423 17 H s : 0.971632 s : 0.971632 pz : 0.012647 p : 0.022846 px : 0.005470 py : 0.004729 18 H s : 0.948337 s : 0.948337 pz : 0.007395 p : 0.021604 px : 0.004171 py : 0.010038 19 H s : 0.962299 s : 0.962299 pz : 0.005588 p : 0.021585 px : 0.007568 py : 0.008430 20 H s : 0.973572 s : 0.973572 pz : 0.007479 p : 0.022324 px : 0.004862 py : 0.009983 21 H s : 0.957460 s : 0.957460 pz : 0.004976 p : 0.021800 px : 0.008094 py : 0.008730 22 H s : 0.946307 s : 0.946307 pz : 0.004239 p : 0.022115 px : 0.007013 py : 0.010863 23 H s : 0.988192 s : 0.988192 pz : 0.013213 p : 0.022721 px : 0.004389 py : 0.005119 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.039956 1 C : -0.050013 2 C : -0.021945 3 C : -0.041489 4 C : -0.024228 5 C : -0.058553 6 C : -0.015502 7 C : -0.048571 8 C : -0.057543 9 C : -0.038010 10 H : 0.023917 11 H : 0.044924 12 H : 0.024844 13 H : 0.020341 14 H : 0.025216 15 H : 0.023104 16 H : 0.022931 17 H : 0.020735 18 H : 0.030439 19 H : 0.027986 20 H : 0.024723 21 H : 0.039677 22 H : 0.043719 23 H : 0.023254 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.862552 s : 2.862552 pz : 1.023787 p : 3.086079 px : 1.078422 py : 0.983869 dz2 : 0.024018 d : 0.091326 dxz : 0.035637 dyz : 0.008951 dx2y2 : 0.012823 dxy : 0.009897 1 C s : 2.819550 s : 2.819550 pz : 1.048151 p : 3.114927 px : 1.032199 py : 1.034577 dz2 : 0.029005 d : 0.115537 dxz : 0.021486 dyz : 0.019263 dx2y2 : 0.023278 dxy : 0.022505 2 C s : 2.859378 s : 2.859378 pz : 1.054818 p : 3.065824 px : 1.047682 py : 0.963323 dz2 : 0.029531 d : 0.096744 dxz : 0.028223 dyz : 0.005490 dx2y2 : 0.017522 dxy : 0.015979 3 C s : 2.856605 s : 2.856605 pz : 1.062663 p : 3.091602 px : 1.041565 py : 0.987373 dz2 : 0.029428 d : 0.093282 dxz : 0.027646 dyz : 0.005798 dx2y2 : 0.015888 dxy : 0.014522 4 C s : 2.871141 s : 2.871141 pz : 1.061009 p : 3.061990 px : 1.048631 py : 0.952350 dz2 : 0.028475 d : 0.091098 dxz : 0.026682 dyz : 0.005633 dx2y2 : 0.015346 dxy : 0.014962 5 C s : 2.877467 s : 2.877467 pz : 1.057942 p : 3.112514 px : 1.060248 py : 0.994323 dz2 : 0.023656 d : 0.068573 dxz : 0.022264 dyz : 0.004614 dx2y2 : 0.011109 dxy : 0.006930 6 C s : 2.848270 s : 2.848270 pz : 1.042240 p : 3.079907 px : 1.006116 py : 1.031551 dz2 : 0.019932 d : 0.087325 dxz : 0.013217 dyz : 0.016268 dx2y2 : 0.019444 dxy : 0.018464 7 C s : 2.840014 s : 2.840014 pz : 1.033123 p : 3.118901 px : 1.029114 py : 1.056663 dz2 : 0.019315 d : 0.089656 dxz : 0.015588 dyz : 0.022566 dx2y2 : 0.014837 dxy : 0.017350 8 C s : 2.834691 s : 2.834691 pz : 1.041405 p : 3.131931 px : 1.034419 py : 1.056107 dz2 : 0.024203 d : 0.090921 dxz : 0.024025 dyz : 0.012714 dx2y2 : 0.007031 dxy : 0.022948 9 C s : 2.868517 s : 2.868517 pz : 1.028829 p : 3.080024 px : 1.071570 py : 0.979625 dz2 : 0.023639 d : 0.089470 dxz : 0.032510 dyz : 0.002817 dx2y2 : 0.014408 dxy : 0.016096 10 H s : 0.902451 s : 0.902451 pz : 0.030003 p : 0.073631 px : 0.026445 py : 0.017184 11 H s : 0.888741 s : 0.888741 pz : 0.016639 p : 0.066334 px : 0.016031 py : 0.033664 12 H s : 0.907959 s : 0.907959 pz : 0.039618 p : 0.067196 px : 0.013087 py : 0.014491 13 H s : 0.906098 s : 0.906098 pz : 0.043534 p : 0.073561 px : 0.014168 py : 0.015858 14 H s : 0.906395 s : 0.906395 pz : 0.041779 p : 0.068389 px : 0.012758 py : 0.013851 15 H s : 0.904383 s : 0.904383 pz : 0.017150 p : 0.072513 px : 0.037477 py : 0.017885 16 H s : 0.906161 s : 0.906161 pz : 0.041348 p : 0.070908 px : 0.013376 py : 0.016184 17 H s : 0.909447 s : 0.909447 pz : 0.038993 p : 0.069817 px : 0.017143 py : 0.013681 18 H s : 0.903051 s : 0.903051 pz : 0.021630 p : 0.066510 px : 0.013345 py : 0.031534 19 H s : 0.908122 s : 0.908122 pz : 0.016221 p : 0.063893 px : 0.023680 py : 0.023992 20 H s : 0.910408 s : 0.910408 pz : 0.021662 p : 0.064869 px : 0.013078 py : 0.030128 21 H s : 0.898793 s : 0.898793 pz : 0.014432 p : 0.061530 px : 0.023230 py : 0.023868 22 H s : 0.893538 s : 0.893538 pz : 0.012094 p : 0.062742 px : 0.019808 py : 0.030840 23 H s : 0.907961 s : 0.907961 pz : 0.039910 p : 0.068785 px : 0.013414 py : 0.015461 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0323 6.0000 -0.0323 3.9625 3.9625 0.0000 1 C 5.9648 6.0000 0.0352 3.8581 3.8581 -0.0000 2 C 6.0485 6.0000 -0.0485 3.9346 3.9346 0.0000 3 C 5.9776 6.0000 0.0224 3.9230 3.9230 0.0000 4 C 6.0103 6.0000 -0.0103 4.0203 4.0203 -0.0000 5 C 6.0133 6.0000 -0.0133 3.9016 3.9016 -0.0000 6 C 6.0053 6.0000 -0.0053 4.0845 4.0845 0.0000 7 C 5.9849 6.0000 0.0151 4.1138 4.1138 0.0000 8 C 5.9570 6.0000 0.0430 4.0017 4.0017 0.0000 9 C 6.0923 6.0000 -0.0923 4.0594 4.0594 0.0000 10 H 1.0190 1.0000 -0.0190 0.9906 0.9906 -0.0000 11 H 0.9678 1.0000 0.0322 0.9796 0.9796 -0.0000 12 H 1.0149 1.0000 -0.0149 0.9933 0.9933 -0.0000 13 H 1.0275 1.0000 -0.0275 0.9985 0.9985 0.0000 14 H 1.0143 1.0000 -0.0143 0.9848 0.9848 0.0000 15 H 0.9823 1.0000 0.0177 0.9740 0.9740 -0.0000 16 H 0.9853 1.0000 0.0147 0.9832 0.9832 -0.0000 17 H 0.9945 1.0000 0.0055 0.9866 0.9866 0.0000 18 H 0.9699 1.0000 0.0301 0.9898 0.9898 0.0000 19 H 0.9839 1.0000 0.0161 0.9731 0.9731 0.0000 20 H 0.9959 1.0000 0.0041 0.9808 0.9808 0.0000 21 H 0.9793 1.0000 0.0207 0.9740 0.9740 0.0000 22 H 0.9684 1.0000 0.0316 0.9769 0.9769 0.0000 23 H 1.0109 1.0000 -0.0109 0.9801 0.9801 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.9860 B( 0-C , 9-C ) : 1.8829 B( 0-C , 10-H ) : 0.9667 B( 1-C , 2-C ) : 0.9782 B( 1-C , 6-C ) : 1.0292 B( 1-C , 11-H ) : 0.8650 B( 2-C , 3-C ) : 1.8283 B( 2-C , 5-C ) : 0.1174 B( 2-C , 12-H ) : 0.9584 B( 3-C , 4-C ) : 1.0928 B( 3-C , 13-H ) : 0.9500 B( 4-C , 5-C ) : 1.9021 B( 4-C , 14-H ) : 0.9698 B( 5-C , 15-H ) : 0.9389 B( 5-C , 16-H ) : 0.9421 B( 6-C , 7-C ) : 1.1152 B( 6-C , 17-H ) : 0.9321 B( 6-C , 18-H ) : 0.9278 B( 7-C , 8-C ) : 1.0846 B( 7-C , 19-H ) : 0.9262 B( 7-C , 20-H ) : 0.9178 B( 8-C , 9-C ) : 1.0906 B( 8-C , 21-H ) : 0.9113 B( 8-C , 22-H ) : 0.9047 B( 9-C , 23-H ) : 0.9584 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 3 sec Total time .... 3.122 sec Sum of individual times .... 2.935 sec ( 94.0%) SCF preparation .... 0.459 sec ( 14.7%) Fock matrix formation .... 2.215 sec ( 71.0%) Startup .... 0.003 sec ( 0.1% of F) Split-RI-J .... 0.801 sec ( 36.2% of F) XC integration .... 1.499 sec ( 67.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.421 sec ( 28.1% of XC) Density eval. .... 0.255 sec ( 17.0% of XC) XC-Functional eval. .... 0.069 sec ( 4.6% of XC) XC-Potential eval. .... 0.318 sec ( 21.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.025 sec ( 0.8%) Total Energy calculation .... 0.012 sec ( 0.4%) Population analysis .... 0.021 sec ( 0.7%) Orbital Transformation .... 0.026 sec ( 0.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.098 sec ( 3.1%) SOSCF solution .... 0.078 sec ( 2.5%) Finished LeanSCF after 3.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.023727789 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.622364220530 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000000744 -0.000118428 0.000349576 2 C : -0.000015553 -0.000118829 -0.000105642 3 C : -0.000225178 -0.000079831 -0.000243193 4 C : -0.000366027 -0.000016013 0.000025413 5 C : -0.000337140 0.000047195 -0.000067642 6 C : -0.000336790 0.000069759 0.000101756 7 C : 0.000122511 0.000203179 -0.000285348 8 C : 0.000353283 0.000043870 -0.000239360 9 C : 0.000405502 -0.000034028 0.000106528 10 C : 0.000248939 -0.000071409 0.000422644 11 H : -0.000003965 -0.000041449 0.000148719 12 H : -0.000017536 -0.000068104 -0.000036086 13 H : -0.000063021 -0.000019643 -0.000091035 14 H : -0.000099105 0.000002995 0.000032420 15 H : -0.000077785 0.000012392 -0.000019441 16 H : -0.000057726 0.000013081 0.000008791 17 H : -0.000080096 0.000017308 0.000022930 18 H : 0.000027339 0.000064864 -0.000128761 19 H : 0.000043309 0.000093902 -0.000046770 20 H : 0.000098603 0.000047880 -0.000073170 21 H : 0.000105689 -0.000011008 -0.000090105 22 H : 0.000111628 0.000015576 0.000040670 23 H : 0.000119763 -0.000041676 0.000030147 24 H : 0.000042613 -0.000011581 0.000136958 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0012651552 RMS gradient ... 0.0001491000 MAX gradient ... 0.0004226440 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.013441279 0.007662256 -0.022771461 2 C : -0.001596761 -0.008320944 0.005270553 3 C : -0.015006432 0.018646456 0.034543942 4 C : 0.057287277 -0.012697687 -0.000301435 5 C : -0.038185406 0.006431010 -0.006647153 6 C : 0.007002079 -0.001469605 -0.005084109 7 C : -0.014578116 0.014251233 -0.006744341 8 C : 0.007975719 -0.013124926 0.036270901 9 C : -0.033069385 -0.000779298 -0.023080775 10 C : -0.008838818 0.003044662 -0.006792976 11 H : 0.014826688 0.002059912 -0.003866815 12 H : 0.008709826 0.002066889 0.005832987 13 H : -0.002611036 0.000803889 0.005597177 14 H : -0.000946958 -0.000100679 -0.025210061 15 H : 0.001447917 0.000038119 0.015490459 16 H : 0.020820692 -0.004065369 0.001175465 17 H : 0.003689993 -0.001191577 -0.015414341 18 H : -0.002012876 -0.013150833 0.014697861 19 H : 0.002118092 -0.004872355 0.008784466 20 H : 0.000186528 0.002690295 -0.000845029 21 H : -0.004208322 0.000203925 0.001403286 22 H : 0.006170825 0.006157364 -0.000615989 23 H : 0.004895667 -0.004366544 -0.002699565 24 H : -0.000635913 0.000083810 -0.008993045 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0002721939 -0.0003637826 -0.0000053904 Norm of the Cartesian gradient ... 0.1190342604 RMS gradient ... 0.0140283221 MAX gradient ... 0.0572872767 ------- TIMINGS ------- Total SCF gradient time .... 1.226 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.057 sec ( 4.7%) RI-J Coulomb gradient .... 0.232 sec ( 18.9%) XC gradient .... 0.889 sec ( 72.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 MB ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 24 Number of internal coordinates .... 115 Current Energy .... -388.622364221 Eh Current gradient norm .... 0.119034260 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 .... 0.942513650 Lowest eigenvalues of augmented Hessian: -0.031470068 0.013829475 0.015064385 0.017101664 0.022883864 Length of the computed step .... 0.354549402 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.012829 iter: 5 x= -0.034143 g= 4.864036 f(x)= 0.084302 iter: 10 x= -0.055041 g= 1.023503 f(x)= 0.000000 The output lambda is .... -0.055041 (11 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0279751442 Transforming coordinates: Iter 0: RMS(Cart)= 0.0842936312 RMS(Int)= 1.3079808124 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0111644833 0.0001000000 NO MAX gradient 0.0636996244 0.0003000000 NO RMS step 0.0279751442 0.0020000000 NO MAX step 0.0788535579 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0417 Max(Angles) 2.80 Max(Dihed) 4.09 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) 1.4637 -0.033672 0.0351 1.4988 2. B(C 2,C 1) 1.4610 -0.031577 0.0312 1.4922 3. B(C 3,C 2) 1.3057 -0.063700 0.0372 1.3429 4. B(C 4,C 3) 1.4791 0.008227 -0.0086 1.4705 5. B(C 5,C 4) 1.3234 -0.037198 0.0231 1.3464 6. B(C 6,C 1) 1.5349 -0.025311 0.0314 1.5663 7. B(C 7,C 6) 1.5313 -0.006943 0.0077 1.5390 8. B(C 8,C 7) 1.4883 -0.040119 0.0417 1.5300 9. B(C 9,C 8) 1.4859 -0.014617 0.0154 1.5013 10. B(C 9,C 0) 1.3373 -0.019205 0.0133 1.3506 11. B(H 10,C 0) 1.0823 -0.012888 0.0160 1.0983 12. B(H 11,C 1) 1.1155 -0.000742 0.0010 1.1165 13. B(H 12,C 2) 1.0998 -0.004932 0.0065 1.1063 14. B(H 13,C 3) 1.0674 -0.025115 0.0298 1.0972 15. B(H 14,C 4) 1.0816 -0.015544 0.0193 1.1009 16. B(H 15,C 5) 1.0718 -0.020165 0.0242 1.0960 17. B(H 16,C 5) 1.0804 -0.014476 0.0179 1.0983 18. B(H 17,C 6) 1.0863 -0.014325 0.0180 1.1043 19. B(H 18,C 6) 1.1082 0.000775 -0.0010 1.1072 20. B(H 19,C 7) 1.1140 0.002236 -0.0031 1.1109 21. B(H 20,C 7) 1.1099 -0.001033 0.0014 1.1113 22. B(H 21,C 8) 1.1295 0.008009 -0.0116 1.1179 23. B(H 22,C 8) 1.1263 0.006326 -0.0090 1.1173 24. B(H 23,C 9) 1.0900 -0.008872 0.0113 1.1013 25. A(C 1,C 0,H 10) 126.34 0.011179 -1.89 124.45 26. A(C 1,C 0,C 9) 117.97 -0.004982 1.30 119.27 27. A(C 9,C 0,H 10) 115.69 -0.006198 0.59 116.28 28. A(C 0,C 1,H 11) 107.31 -0.000360 -0.39 106.92 29. A(C 0,C 1,C 2) 116.07 -0.002614 0.58 116.65 30. A(C 2,C 1,C 6) 107.03 -0.010120 2.18 109.21 31. A(C 6,C 1,H 11) 106.04 0.001598 -0.55 105.49 32. A(C 2,C 1,H 11) 114.21 0.008780 -2.40 111.82 33. A(C 0,C 1,C 6) 105.38 0.002511 0.76 106.14 34. A(C 3,C 2,H 12) 116.29 -0.000562 0.15 116.43 35. A(C 1,C 2,H 12) 116.84 0.007342 -1.00 115.85 36. A(C 1,C 2,C 3) 126.87 -0.006780 0.85 127.72 37. A(C 2,C 3,C 4) 122.82 -0.004140 0.52 123.34 38. A(C 4,C 3,H 13) 116.60 0.004450 -0.60 116.00 39. A(C 2,C 3,H 13) 120.58 -0.000310 0.08 120.66 40. A(C 5,C 4,H 14) 121.08 0.003819 -0.44 120.63 41. A(C 3,C 4,H 14) 117.05 0.005308 -0.70 116.35 42. A(C 3,C 4,C 5) 121.87 -0.009127 1.14 123.01 43. A(H 15,C 5,H 16) 121.87 0.008978 -1.37 120.50 44. A(C 4,C 5,H 16) 118.64 -0.004406 0.67 119.31 45. A(C 4,C 5,H 15) 119.49 -0.004572 0.69 120.19 46. A(C 1,C 6,C 7) 105.34 -0.008558 2.16 107.50 47. A(C 7,C 6,H 18) 111.43 -0.002594 -0.17 111.26 48. A(C 1,C 6,H 18) 106.75 0.002015 -0.10 106.65 49. A(C 7,C 6,H 17) 112.09 0.002710 -0.52 111.57 50. A(C 1,C 6,H 17) 104.99 -0.005785 2.12 107.11 51. A(H 17,C 6,H 18) 115.37 0.010079 -2.80 112.56 52. A(C 6,C 7,H 19) 110.51 -0.000816 -0.04 110.47 53. A(C 8,C 7,H 20) 110.98 0.000233 -0.05 110.93 54. A(C 6,C 7,H 20) 104.74 -0.002601 0.74 105.48 55. A(C 8,C 7,H 19) 111.63 0.000727 -0.17 111.46 56. A(C 6,C 7,C 8) 111.98 0.000293 0.27 112.26 57. A(H 19,C 7,H 20) 106.66 0.002050 -0.75 105.91 58. A(H 21,C 8,H 22) 102.43 -0.002081 0.07 102.50 59. A(C 7,C 8,C 9) 114.93 -0.000408 0.32 115.25 60. A(C 9,C 8,H 22) 111.24 0.004985 -1.00 110.23 61. A(C 7,C 8,H 22) 109.87 -0.001289 -0.03 109.84 62. A(C 9,C 8,H 21) 108.74 0.003192 -0.35 108.39 63. A(C 7,C 8,H 21) 108.87 -0.004759 1.00 109.87 64. A(C 0,C 9,C 8) 123.03 0.000126 0.41 123.44 65. A(C 8,C 9,H 23) 116.28 -0.001720 0.02 116.30 66. A(C 0,C 9,H 23) 120.69 0.001593 -0.43 120.26 67. D(C 6,C 1,C 0,H 10) 135.55 -0.007725 2.71 138.26 68. D(C 6,C 1,C 0,C 9) -44.48 -0.008247 3.40 -41.09 69. D(C 2,C 1,C 0,H 10) 17.34 0.004690 -0.89 16.45 70. D(H 11,C 1,C 0,C 9) 68.21 -0.005456 2.96 71.17 71. D(C 2,C 1,C 0,C 9) -162.69 0.004168 -0.20 -162.90 72. D(C 3,C 2,C 1,C 6) -119.99 0.001190 -0.54 -120.53 73. D(C 3,C 2,C 1,C 0) -2.69 -0.004369 2.32 -0.38 74. D(H 12,C 2,C 1,C 6) 60.00 0.002569 -1.27 58.74 75. D(C 3,C 2,C 1,H 11) 122.97 0.000870 0.07 123.04 76. D(H 12,C 2,C 1,C 0) 177.30 -0.002990 1.59 178.89 77. D(H 13,C 3,C 2,H 12) -179.99 -0.000254 0.15 -179.83 78. D(H 13,C 3,C 2,C 1) 0.01 0.001118 -0.57 -0.56 79. D(C 4,C 3,C 2,H 12) 0.01 0.000101 -0.08 -0.07 80. D(C 4,C 3,C 2,C 1) -180.00 0.001474 -0.80 -180.80 81. D(C 5,C 4,C 3,C 2) 180.00 -0.000018 -0.00 180.00 82. D(H 14,C 4,C 3,H 13) 179.99 0.000130 -0.09 179.90 83. D(H 14,C 4,C 3,C 2) 0.00 -0.000212 0.13 0.13 84. D(C 5,C 4,C 3,H 13) -0.01 0.000325 -0.22 -0.23 85. D(H 16,C 5,C 4,H 14) 180.00 0.000015 -0.02 179.98 86. D(H 16,C 5,C 4,C 3) 0.00 -0.000187 0.12 0.12 87. D(H 15,C 5,C 4,H 14) -0.00 -0.000084 0.04 0.04 88. D(H 15,C 5,C 4,C 3) 180.00 -0.000287 0.17 180.17 89. D(H 17,C 6,C 1,H 11) 76.34 0.003540 -2.39 73.96 90. D(H 17,C 6,C 1,C 2) -45.96 -0.002237 -0.44 -46.40 91. D(H 17,C 6,C 1,C 0) -170.07 0.004905 -2.73 -172.80 92. D(C 7,C 6,C 1,H 11) -42.16 0.007002 -3.75 -45.91 93. D(C 7,C 6,C 1,C 2) -164.46 0.001225 -1.80 -166.26 94. D(C 7,C 6,C 1,C 0) 71.43 0.008367 -4.09 67.34 95. D(C 8,C 7,C 6,H 18) 59.38 -0.005822 2.65 62.04 96. D(C 8,C 7,C 6,H 17) -169.62 0.008252 -1.84 -171.46 97. D(C 8,C 7,C 6,C 1) -55.99 -0.002100 1.63 -54.36 98. D(H 19,C 7,C 6,H 18) -65.74 -0.006372 2.71 -63.03 99. D(H 19,C 7,C 6,H 17) 65.25 0.007701 -1.79 63.47 100. D(H 19,C 7,C 6,C 1) 178.89 -0.002651 1.68 180.57 101. D(H 21,C 8,C 7,H 20) 134.39 0.002248 -0.70 133.69 102. D(H 21,C 8,C 7,H 19) 15.55 -0.000966 0.38 15.94 103. D(H 21,C 8,C 7,C 6) -108.95 -0.000666 0.36 -108.59 104. D(C 9,C 8,C 7,H 20) -103.39 0.002489 -0.16 -103.55 105. D(C 9,C 8,C 7,H 19) 137.78 -0.000726 0.93 138.70 106. D(C 9,C 8,C 7,C 6) 13.27 -0.000426 0.90 14.18 107. D(H 23,C 9,C 8,H 21) -40.49 -0.001554 -0.11 -40.61 108. D(H 23,C 9,C 8,C 7) -162.78 0.002493 -1.38 -164.17 109. D(C 0,C 9,C 8,H 22) -108.42 0.002143 -1.49 -109.91 110. D(C 0,C 9,C 8,H 21) 139.51 0.000240 -0.85 138.66 111. D(C 0,C 9,C 8,C 7) 17.21 0.004287 -2.12 15.09 112. D(H 23,C 9,C 0,H 10) -0.03 0.000049 -0.11 -0.14 113. D(H 23,C 9,C 0,C 1) 180.00 0.000510 -0.72 179.28 114. D(C 8,C 9,C 0,H 10) 179.97 -0.001821 0.66 180.63 115. D(C 8,C 9,C 0,C 1) -0.00 -0.001360 0.05 0.05 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.505 %) Internal coordinates : 0.000 s ( 0.601 %) B/P matrices and projection : 0.001 s (31.267 %) Hessian update/contruction : 0.000 s ( 9.301 %) Making the step : 0.002 s (44.581 %) Converting the step to Cartesian: 0.000 s ( 2.692 %) Storing new data : 0.000 s ( 0.697 %) Checking convergence : 0.000 s ( 0.673 %) Final printing : 0.000 s ( 9.661 %) Total time : 0.004 s Time for energy+gradient : 7.221 s Time for complete geometry iter : 7.848 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.635114 -0.591614 1.121396 C 0.312090 -0.592756 -0.342232 C -1.107769 -0.322518 -0.713252 C -2.140962 -0.083554 0.110583 C -3.506069 0.189159 -0.363099 C -4.537329 0.427897 0.468993 C 1.230643 0.498123 -0.989737 C 2.683167 0.000620 -0.883528 C 3.070635 -0.354148 0.553458 C 1.922870 -0.480054 1.512968 H -0.112249 -0.666046 1.922774 H 0.670164 -1.567040 -0.753443 H -1.328504 -0.307411 -1.797177 H -1.999563 -0.079207 1.198657 H -3.654177 0.187871 -1.453988 H -5.537381 0.623202 0.065284 H -4.365089 0.423667 1.553733 H 0.915824 0.605163 -2.042821 H 1.080726 1.426426 -0.405290 H 3.381734 0.745516 -1.320920 H 2.739550 -0.892841 -1.541905 H 3.783612 0.407963 0.954247 H 3.684858 -1.287414 0.561127 H 2.178102 -0.465095 2.584170 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.200191 -1.117989 2.119130 1 C 6.0000 0 12.011 0.589764 -1.120146 -0.646724 2 C 6.0000 0 12.011 -2.093380 -0.609471 -1.347851 3 C 6.0000 0 12.011 -4.045831 -0.157894 0.208972 4 C 6.0000 0 12.011 -6.625510 0.357459 -0.686158 5 C 6.0000 0 12.011 -8.574309 0.808608 0.886269 6 C 6.0000 0 12.011 2.325579 0.941316 -1.870331 7 C 6.0000 0 12.011 5.070450 0.001172 -1.669627 8 C 6.0000 0 12.011 5.802659 -0.669242 1.045883 9 C 6.0000 0 12.011 3.633697 -0.907171 2.859095 10 H 1.0000 0 1.008 -0.212121 -1.258645 3.633516 11 H 1.0000 0 1.008 1.266427 -2.961276 -1.423801 12 H 1.0000 0 1.008 -2.510509 -0.580922 -3.396173 13 H 1.0000 0 1.008 -3.778627 -0.149679 2.265134 14 H 1.0000 0 1.008 -6.905393 0.355024 -2.747640 15 H 1.0000 0 1.008 -10.464134 1.177682 0.123369 16 H 1.0000 0 1.008 -8.248823 0.800615 2.936130 17 H 1.0000 0 1.008 1.730657 1.143592 -3.860372 18 H 1.0000 0 1.008 2.042276 2.695554 -0.765887 19 H 1.0000 0 1.008 6.390551 1.408820 -2.496178 20 H 1.0000 0 1.008 5.177000 -1.687224 -2.913777 21 H 1.0000 0 1.008 7.149990 0.770938 1.803265 22 H 1.0000 0 1.008 6.963373 -2.432861 1.060376 23 H 1.0000 0 1.008 4.116017 -0.878902 4.883373 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.498849738838 0.00000000 0.00000000 C 2 1 0 1.492207343127 116.59769773 0.00000000 C 3 2 1 1.342868039948 127.71823316 359.61215540 C 4 3 2 1.470463985052 123.34269240 179.20380721 C 5 4 3 1.346429164520 123.01459074 179.99755677 C 2 1 3 1.566211618714 106.06813032 121.82010402 C 7 2 1 1.539030048123 107.44766476 67.31607615 C 8 7 2 1.530006748474 112.25816458 305.66988484 C 1 2 3 1.350588806063 119.25289065 197.11545271 H 1 2 3 1.098316595405 124.45751087 16.45191611 H 2 1 3 1.116486338828 106.92975878 234.06653523 H 3 2 1 1.106275992672 115.84537259 178.89034005 H 4 3 2 1.097231807583 120.65871826 359.44034461 H 5 4 3 1.100898107811 116.35169305 0.12791893 H 6 5 4 1.096006428322 120.18714470 180.17281343 H 6 5 4 1.098337449535 119.31132431 0.11683202 H 7 2 1 1.104334662408 107.13079668 187.22000883 H 7 2 1 1.107158336929 106.63896287 307.94845203 H 8 7 2 1.110935255800 110.45962380 180.58443925 H 8 7 2 1.111265313634 105.47992867 66.58656477 H 9 8 7 1.117935700342 109.88612075 251.41018245 H 9 8 7 1.117280558821 109.83743226 139.37998381 H 10 1 2 1.101290495718 120.27188179 179.25742350 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.832415522304 0.00000000 0.00000000 C 2 1 0 2.819863213537 116.59769773 0.00000000 C 3 2 1 2.537652829497 127.71823316 359.61215540 C 4 3 2 2.778774221542 123.34269240 179.20380721 C 5 4 3 2.544382379667 123.01459074 179.99755677 C 2 1 3 2.959711027135 106.06813032 121.82010402 C 7 2 1 2.908345302827 107.44766476 67.31607615 C 8 7 2 2.891293737668 112.25816458 305.66988484 C 1 2 3 2.552242962998 119.25289065 197.11545271 H 1 2 3 2.075517573656 124.45751087 16.45191611 H 2 1 3 2.109853412650 106.92975878 234.06653523 H 3 2 1 2.090558654682 115.84537259 178.89034005 H 4 3 2 2.073467621759 120.65871826 359.44034461 H 5 4 3 2.080395925115 116.35169305 0.12791893 H 6 5 4 2.071151990545 120.18714470 180.17281343 H 6 5 4 2.075556982250 119.31132431 0.11683202 H 7 2 1 2.086890072148 107.13079668 187.22000883 H 7 2 1 2.092226043683 106.63896287 307.94845203 H 8 7 2 2.099363385979 110.45962380 180.58443925 H 8 7 2 2.099987104894 105.47992867 66.58656477 H 9 8 7 2.112592308980 109.88612075 251.41018245 H 9 8 7 2.111354270927 109.83743226 139.37998381 H 10 1 2 2.081137430797 120.27188179 179.25742350 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4588 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11488 la=0 lb=0: 1531 shell pairs la=1 lb=0: 1725 shell pairs la=1 lb=1: 513 shell pairs la=2 lb=0: 496 shell pairs la=2 lb=1: 279 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.49 MB left = 4086.51 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.213705660454 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.336e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104713 Total number of batches ... 1649 Average number of points per batch ... 63 Average number of grid points per atom ... 4363 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6139209860997994 0.00e+00 1.83e-03 2.34e-02 1.04e-02 0.700 0.2 2 -388.6150787288098059 -1.16e-03 1.55e-03 1.98e-02 7.07e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -388.6159112039713932 -8.32e-04 1.14e-03 1.41e-02 4.88e-03 0.700 0.2 4 -388.6164864905400123 -5.75e-04 2.74e-03 3.45e-02 3.45e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6178328042518046 -1.35e-03 1.14e-04 8.63e-04 7.61e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -388.6178365409199955 -3.74e-06 7.89e-05 6.03e-04 9.47e-05 0.2 7 -388.6178362047713222 3.36e-07 4.48e-05 3.46e-04 1.29e-04 0.1 8 -388.6178372522055611 -1.05e-06 2.22e-05 2.59e-04 5.27e-05 0.1 9 -388.6178370916574636 1.61e-07 1.63e-05 1.95e-04 1.38e-04 0.1 10 -388.6178372829238583 -1.91e-07 6.41e-06 5.20e-05 9.62e-06 0.2 11 -388.6178372789074160 4.02e-09 4.32e-06 4.81e-05 2.66e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61783728645645 Eh -10574.82897 eV Components: Nuclear Repulsion : 486.21370566045408 Eh 13230.54756 eV Electronic Energy : -874.83154294691053 Eh -23805.37653 eV One Electron Energy: -1486.58179093063154 Eh -40451.94707 eV Two Electron Energy: 611.75024798372101 Eh 16646.57054 eV Virial components: Potential Energy : -772.65838920677629 Eh -21025.10367 eV Kinetic Energy : 384.04055192031990 Eh 10450.27470 eV Virial Ratio : 2.01191875530656 DFT components: N(Alpha) : 37.000004177183 electrons N(Beta) : 37.000004177183 electrons N(Total) : 74.000008354367 electrons E(X) : -56.349111183311 Eh E(C) : -2.429876565538 Eh E(XC) : -58.778987748849 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.0164e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8077e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.3219e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.6116e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.6571e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.4487e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023173640 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.641010926467 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000002173 -0.000131280 0.000357112 2 C : -0.000030072 -0.000118688 -0.000112217 3 C : -0.000222805 -0.000084703 -0.000238590 4 C : -0.000353306 -0.000009352 0.000025457 5 C : -0.000315564 0.000046867 -0.000061869 6 C : -0.000321812 0.000068811 0.000100194 7 C : 0.000118953 0.000204152 -0.000299580 8 C : 0.000349401 0.000051640 -0.000241182 9 C : 0.000401704 -0.000028027 0.000113886 10 C : 0.000236362 -0.000077232 0.000428844 11 H : -0.000003515 -0.000043051 0.000145945 12 H : -0.000024523 -0.000072262 -0.000041133 13 H : -0.000060390 -0.000020329 -0.000088913 14 H : -0.000094158 0.000006078 0.000034481 15 H : -0.000073501 0.000012154 -0.000019840 16 H : -0.000058133 0.000013249 0.000008533 17 H : -0.000075816 0.000016964 0.000024574 18 H : 0.000028125 0.000063904 -0.000126479 19 H : 0.000039934 0.000098973 -0.000054036 20 H : 0.000094290 0.000047185 -0.000071447 21 H : 0.000102531 -0.000010464 -0.000090300 22 H : 0.000109157 0.000017549 0.000043738 23 H : 0.000117024 -0.000040163 0.000031532 24 H : 0.000038291 -0.000011976 0.000131290 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0012543373 RMS gradient ... 0.0001478251 MAX gradient ... 0.0004288435 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.011759361 0.003368609 -0.011400028 2 C : -0.002238189 -0.013485891 -0.001202672 3 C : -0.002048810 0.007766731 0.007441258 4 C : 0.017732878 -0.004526330 0.001329853 5 C : -0.015164948 0.002808598 -0.005177531 6 C : 0.000615382 -0.000003345 0.003110845 7 C : -0.003250513 0.016704394 -0.004901351 8 C : 0.008894295 -0.003744886 0.013210973 9 C : -0.013014017 -0.002934178 -0.007562053 10 C : 0.000256241 0.001058456 0.000871500 11 H : 0.006322833 0.001632103 0.003265579 12 H : 0.006649637 0.001052244 0.004369607 13 H : -0.002140614 0.000640910 0.000836433 14 H : -0.000567675 -0.000007308 -0.004165023 15 H : 0.000902763 -0.000134878 0.002449929 16 H : 0.003856131 -0.000883082 -0.003020671 17 H : 0.003839951 -0.000894614 -0.002869404 18 H : -0.002847957 -0.006956919 0.002923088 19 H : 0.001541105 -0.004077690 0.005440445 20 H : -0.000318474 0.000609539 -0.001579809 21 H : -0.003119209 0.000759031 -0.000945889 22 H : 0.002641483 0.000822939 -0.000189001 23 H : 0.002399850 -0.000285410 -0.000785733 24 H : 0.000817216 0.000710975 -0.001450346 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000510928 -0.0003258093 0.0000663180 Norm of the Cartesian gradient ... 0.0485732722 RMS gradient ... 0.0057244150 MAX gradient ... 0.0177328778 ------- TIMINGS ------- Total SCF gradient time .... 1.195 sec Densities .... 0.006 sec ( 0.5%) One electron gradient .... 0.071 sec ( 6.0%) RI-J Coulomb gradient .... 0.228 sec ( 19.1%) XC gradient .... 0.835 sec ( 69.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 24 Number of internal coordinates .... 115 Current Energy .... -388.641010926 Eh Current gradient norm .... 0.048573272 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 .... 0.953993766 Lowest eigenvalues of augmented Hessian: -0.007099490 0.013829383 0.015184499 0.017119384 0.022877925 Length of the computed step .... 0.314285534 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.012829 iter: 5 x= -0.005974 g= 10.611101 f(x)= 0.055998 iter: 10 x= -0.008978 g= 4.278130 f(x)= 0.000000 The output lambda is .... -0.008978 (10 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0279751442 Transforming coordinates: Iter 0: RMS(Cart)= 0.0736530163 RMS(Int)= 0.8265371658 Iter 5: RMS(Cart)= 0.0000000198 RMS(Int)= 0.0000000154 done Storing new coordinates .... done The predicted energy change is .... -0.003865223 Previously predicted energy change .... -0.016968501 Actually observed energy change .... -0.018646706 Ratio of predicted to observed change .... 1.098901176 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0186467059 0.0000050000 NO RMS gradient 0.0032837759 0.0001000000 NO MAX gradient 0.0143818554 0.0003000000 NO RMS step 0.0279751442 0.0020000000 NO MAX step 0.0930694783 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0175 Max(Angles) 2.93 Max(Dihed) 5.33 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4988 -0.007945 0.0142 1.5130 2. B(C 2,C 1) 1.4922 -0.005809 0.0091 1.5013 3. B(C 3,C 2) 1.3429 -0.014382 0.0135 1.3563 4. B(C 4,C 3) 1.4705 0.007458 -0.0121 1.4583 5. B(C 5,C 4) 1.3464 -0.008393 0.0083 1.3548 6. B(C 6,C 1) 1.5662 -0.001748 0.0033 1.5695 7. B(C 7,C 6) 1.5390 0.000806 -0.0018 1.5372 8. B(C 8,C 7) 1.5300 -0.011386 0.0175 1.5475 9. B(C 9,C 8) 1.5013 -0.003522 0.0050 1.5063 10. B(C 9,C 0) 1.3506 -0.001043 0.0018 1.3524 11. B(H 10,C 0) 1.0983 -0.002031 0.0039 1.1022 12. B(H 11,C 1) 1.1165 -0.000395 0.0009 1.1173 13. B(H 12,C 2) 1.1063 -0.000384 0.0007 1.1070 14. B(H 13,C 3) 1.0972 -0.004202 0.0077 1.1050 15. B(H 14,C 4) 1.1009 -0.002552 0.0049 1.1058 16. B(H 15,C 5) 1.0960 -0.002565 0.0047 1.1008 17. B(H 16,C 5) 1.0983 -0.002225 0.0042 1.1026 18. B(H 17,C 6) 1.1043 -0.002649 0.0051 1.1095 19. B(H 18,C 6) 1.1072 -0.000756 0.0016 1.1088 20. B(H 19,C 7) 1.1109 0.000831 -0.0018 1.1091 21. B(H 20,C 7) 1.1113 -0.000207 0.0004 1.1117 22. B(H 21,C 8) 1.1179 0.002177 -0.0049 1.1131 23. B(H 22,C 8) 1.1173 0.001553 -0.0034 1.1139 24. B(H 23,C 9) 1.1013 -0.001213 0.0024 1.1036 25. A(C 1,C 0,H 10) 124.46 0.008548 -2.29 122.17 26. A(C 1,C 0,C 9) 119.25 -0.002739 1.35 120.60 27. A(C 9,C 0,H 10) 116.29 -0.005808 0.94 117.22 28. A(C 0,C 1,H 11) 106.93 -0.001405 0.30 107.23 29. A(C 0,C 1,C 2) 116.60 -0.000121 -0.14 116.46 30. A(C 2,C 1,C 6) 109.22 -0.004907 1.52 110.73 31. A(C 6,C 1,H 11) 105.51 0.000119 -0.14 105.37 32. A(C 2,C 1,H 11) 111.82 0.005327 -2.50 109.31 33. A(C 0,C 1,C 6) 106.07 0.000849 1.24 107.31 34. A(C 3,C 2,H 12) 116.43 -0.001914 0.43 116.87 35. A(C 1,C 2,H 12) 115.85 0.002992 -0.66 115.19 36. A(C 1,C 2,C 3) 127.72 -0.001073 0.22 127.94 37. A(C 2,C 3,C 4) 123.34 -0.001533 0.29 123.64 38. A(C 4,C 3,H 13) 116.00 0.000739 -0.15 115.85 39. A(C 2,C 3,H 13) 120.66 0.000794 -0.15 120.51 40. A(C 5,C 4,H 14) 120.63 0.003073 -0.59 120.04 41. A(C 3,C 4,H 14) 116.35 0.001868 -0.37 115.99 42. A(C 3,C 4,C 5) 123.01 -0.004941 0.96 123.98 43. A(H 15,C 5,H 16) 120.50 0.005944 -1.43 119.07 44. A(C 4,C 5,H 16) 119.31 -0.003060 0.74 120.05 45. A(C 4,C 5,H 15) 120.19 -0.002884 0.70 120.88 46. A(C 1,C 6,C 7) 107.45 -0.003758 1.99 109.44 47. A(C 7,C 6,H 18) 111.25 -0.002305 0.08 111.32 48. A(C 1,C 6,H 18) 106.64 0.000511 0.33 106.97 49. A(C 7,C 6,H 17) 111.48 0.001396 -0.64 110.84 50. A(C 1,C 6,H 17) 107.13 -0.003130 1.79 108.92 51. A(H 17,C 6,H 18) 112.55 0.006672 -2.93 109.62 52. A(C 6,C 7,H 19) 110.46 -0.000277 -0.30 110.16 53. A(C 8,C 7,H 20) 110.93 0.002525 -0.47 110.45 54. A(C 6,C 7,H 20) 105.48 -0.003218 1.34 106.82 55. A(C 8,C 7,H 19) 111.47 0.001134 -0.73 110.74 56. A(C 6,C 7,C 8) 112.26 -0.000133 0.50 112.75 57. A(H 19,C 7,H 20) 105.90 -0.000234 -0.25 105.65 58. A(H 21,C 8,H 22) 102.50 -0.002197 0.54 103.04 59. A(C 7,C 8,C 9) 115.22 0.001536 -0.13 115.09 60. A(C 9,C 8,H 22) 110.23 0.002718 -0.89 109.35 61. A(C 7,C 8,H 22) 109.84 -0.000563 -0.21 109.62 62. A(C 9,C 8,H 21) 108.40 0.000652 0.04 108.44 63. A(C 7,C 8,H 21) 109.89 -0.002605 0.76 110.65 64. A(C 0,C 9,C 8) 123.41 -0.000387 0.52 123.93 65. A(C 8,C 9,H 23) 116.32 -0.001059 0.01 116.32 66. A(C 0,C 9,H 23) 120.27 0.001455 -0.53 119.74 67. D(C 6,C 1,C 0,H 10) 138.27 -0.003804 3.72 142.00 68. D(C 6,C 1,C 0,C 9) -41.06 -0.003875 4.36 -36.70 69. D(C 2,C 1,C 0,H 10) 16.45 0.001970 0.99 17.44 70. D(H 11,C 1,C 0,C 9) 71.18 -0.003973 4.89 76.07 71. D(C 2,C 1,C 0,C 9) -162.88 0.001899 1.63 -161.26 72. D(C 3,C 2,C 1,C 6) -120.54 0.000480 0.10 -120.44 73. D(C 3,C 2,C 1,C 0) -0.39 -0.002322 2.71 2.33 74. D(H 12,C 2,C 1,C 6) 58.74 0.001043 -0.40 58.34 75. D(C 3,C 2,C 1,H 11) 123.06 0.000245 0.73 123.79 76. D(H 12,C 2,C 1,C 0) 178.89 -0.001759 2.22 181.11 77. D(H 13,C 3,C 2,H 12) -179.83 -0.000231 0.23 -179.60 78. D(H 13,C 3,C 2,C 1) -0.56 0.000365 -0.26 -0.82 79. D(C 4,C 3,C 2,H 12) -0.07 -0.000138 0.17 0.10 80. D(C 4,C 3,C 2,C 1) 179.20 0.000458 -0.33 178.88 81. D(C 5,C 4,C 3,C 2) 180.00 -0.000019 0.03 180.03 82. D(H 14,C 4,C 3,H 13) 179.90 0.000059 -0.08 179.82 83. D(H 14,C 4,C 3,C 2) 0.13 -0.000031 -0.02 0.11 84. D(C 5,C 4,C 3,H 13) -0.23 0.000070 -0.03 -0.26 85. D(H 16,C 5,C 4,H 14) 179.98 -0.000008 0.03 180.01 86. D(H 16,C 5,C 4,C 3) 0.12 -0.000018 -0.02 0.09 87. D(H 15,C 5,C 4,H 14) 0.04 0.000000 -0.01 0.03 88. D(H 15,C 5,C 4,C 3) -179.83 -0.000009 -0.06 -179.88 89. D(H 17,C 6,C 1,H 11) 73.99 0.003007 -4.27 69.72 90. D(H 17,C 6,C 1,C 2) -46.35 -0.000779 -2.05 -48.40 91. D(H 17,C 6,C 1,C 0) -172.78 0.001840 -3.46 -176.24 92. D(C 7,C 6,C 1,H 11) -45.91 0.005069 -5.33 -51.25 93. D(C 7,C 6,C 1,C 2) -166.26 0.001282 -3.12 -169.37 94. D(C 7,C 6,C 1,C 0) 67.32 0.003901 -4.52 62.80 95. D(C 8,C 7,C 6,H 18) 62.05 -0.003158 2.27 64.31 96. D(C 8,C 7,C 6,H 17) -171.43 0.004973 -2.24 -173.66 97. D(C 8,C 7,C 6,C 1) -54.33 -0.000303 0.71 -53.62 98. D(H 19,C 7,C 6,H 18) -63.04 -0.004335 3.08 -59.96 99. D(H 19,C 7,C 6,H 17) 63.49 0.003796 -1.42 62.07 100. D(H 19,C 7,C 6,C 1) -179.42 -0.001480 1.52 -177.89 101. D(H 21,C 8,C 7,H 20) 133.68 0.001429 0.10 133.78 102. D(H 21,C 8,C 7,H 19) 15.94 -0.000632 1.20 17.14 103. D(H 21,C 8,C 7,C 6) -108.59 -0.001035 1.78 -106.81 104. D(C 9,C 8,C 7,H 20) -103.54 0.001354 0.66 -102.88 105. D(C 9,C 8,C 7,H 19) 138.72 -0.000707 1.76 140.48 106. D(C 9,C 8,C 7,C 6) 14.19 -0.001110 2.34 16.53 107. D(H 23,C 9,C 8,H 21) -40.61 0.000216 -2.05 -42.66 108. D(H 23,C 9,C 8,C 7) -164.18 0.002036 -2.99 -167.16 109. D(C 0,C 9,C 8,H 22) -109.91 0.000103 -1.89 -111.80 110. D(C 0,C 9,C 8,H 21) 138.64 0.000984 -2.10 136.55 111. D(C 0,C 9,C 8,C 7) 15.08 0.002803 -3.03 12.04 112. D(H 23,C 9,C 0,H 10) -0.13 0.000451 -0.09 -0.22 113. D(H 23,C 9,C 0,C 1) 179.26 0.000609 -0.67 178.59 114. D(C 8,C 9,C 0,H 10) -179.36 -0.000327 -0.05 -179.40 115. D(C 8,C 9,C 0,C 1) 0.03 -0.000169 -0.62 -0.59 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.385 %) Internal coordinates : 0.000 s ( 0.641 %) B/P matrices and projection : 0.001 s (30.300 %) Hessian update/contruction : 0.000 s ( 6.998 %) Making the step : 0.002 s (47.629 %) Converting the step to Cartesian: 0.000 s ( 2.948 %) Storing new data : 0.000 s ( 0.641 %) Checking convergence : 0.000 s ( 0.795 %) Final printing : 0.000 s ( 9.664 %) Total time : 0.004 s Time for energy+gradient : 6.125 s Time for complete geometry iter : 6.740 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.641636 -0.645002 1.098668 C 0.307301 -0.602686 -0.376407 C -1.126775 -0.331000 -0.727695 C -2.158035 -0.076294 0.115683 C -3.518359 0.199401 -0.331787 C -4.553209 0.455144 0.504327 C 1.253854 0.462137 -1.033980 C 2.714134 0.006577 -0.879337 C 3.089783 -0.310916 0.588075 C 1.919910 -0.503385 1.517105 H -0.132564 -0.768832 1.873349 H 0.614996 -1.583613 -0.814092 H -1.352930 -0.322525 -1.811327 H -1.998494 -0.063270 1.208984 H -3.679840 0.189966 -1.425667 H -5.561523 0.655120 0.110663 H -4.392347 0.464716 1.595056 H 0.988281 0.568646 -2.105928 H 1.073856 1.422167 -0.509210 H 3.398730 0.768318 -1.305119 H 2.838643 -0.896331 -1.515829 H 3.745842 0.484813 1.006811 H 3.739513 -1.215059 0.620678 H 2.147596 -0.512185 2.596975 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.212516 -1.218877 2.076181 1 C 6.0000 0 12.011 0.580715 -1.138912 -0.711306 2 C 6.0000 0 12.011 -2.129296 -0.625500 -1.375144 3 C 6.0000 0 12.011 -4.078096 -0.144175 0.218610 4 C 6.0000 0 12.011 -6.648736 0.376814 -0.626986 5 C 6.0000 0 12.011 -8.604317 0.860098 0.953039 6 C 6.0000 0 12.011 2.369440 0.873313 -1.953938 7 C 6.0000 0 12.011 5.128969 0.012429 -1.661706 8 C 6.0000 0 12.011 5.838843 -0.587547 1.111300 9 C 6.0000 0 12.011 3.628105 -0.951259 2.866913 10 H 1.0000 0 1.008 -0.250509 -1.452883 3.540116 11 H 1.0000 0 1.008 1.162173 -2.992595 -1.538410 12 H 1.0000 0 1.008 -2.556667 -0.609483 -3.422912 13 H 1.0000 0 1.008 -3.776606 -0.119563 2.284649 14 H 1.0000 0 1.008 -6.953889 0.358983 -2.694121 15 H 1.0000 0 1.008 -10.509756 1.237998 0.209123 16 H 1.0000 0 1.008 -8.300333 0.878186 3.014219 17 H 1.0000 0 1.008 1.867580 1.074584 -3.979627 18 H 1.0000 0 1.008 2.029293 2.687506 -0.962267 19 H 1.0000 0 1.008 6.422669 1.451911 -2.466317 20 H 1.0000 0 1.008 5.364257 -1.693820 -2.864501 21 H 1.0000 0 1.008 7.078616 0.916165 1.902597 22 H 1.0000 0 1.008 7.066656 -2.296128 1.172912 23 H 1.0000 0 1.008 4.058368 -0.967889 4.907571 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.513081560602 0.00000000 0.00000000 C 2 1 0 1.501263114832 116.37552037 0.00000000 C 3 2 1 1.356340484538 127.93618323 2.25079978 C 4 3 2 1.458327570828 123.63758812 178.88379017 C 5 4 3 1.354770398714 123.97570442 180.02713671 C 2 1 3 1.569144125736 107.11107382 124.58876637 C 7 2 1 1.537487138560 109.25151532 62.74405407 C 8 7 2 1.547646815672 112.74846236 306.47976484 C 1 2 3 1.352453806161 120.49976265 198.78334165 H 1 2 3 1.102202390729 122.21710253 17.46415735 H 2 1 3 1.117345641882 107.24618813 237.32053024 H 3 2 1 1.107011932504 115.18792236 181.05865802 H 4 3 2 1.104957132203 120.50922933 359.18575835 H 5 4 3 1.105775483731 115.98549021 0.10939688 H 6 5 4 1.100754275423 120.88301023 180.11578704 H 6 5 4 1.102568968202 120.04827432 0.09304353 H 7 2 1 1.109480139730 109.00434224 183.78934219 H 7 2 1 1.108800967662 106.93534001 302.18567398 H 8 7 2 1.109149447697 110.12845398 182.16578441 H 8 7 2 1.111695788409 106.82451202 67.96082018 H 9 8 7 1.113076763952 110.67703622 253.20625742 H 9 8 7 1.113860892643 109.62469439 140.22520498 H 10 1 2 1.103647029205 119.79368902 178.55506353 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.859309767823 0.00000000 0.00000000 C 2 1 0 2.836976141990 116.37552037 0.00000000 C 3 2 1 2.563112060127 127.93618323 2.25079978 C 4 3 2 2.755839722412 123.63758812 178.88379017 C 5 4 3 2.560145027912 123.97570442 180.02713671 C 2 1 3 2.965252662293 107.11107382 124.58876637 C 7 2 1 2.905429626304 109.25151532 62.74405407 C 8 7 2 2.924628633656 112.74846236 306.47976484 C 1 2 3 2.555767302424 120.49976265 198.78334165 H 1 2 3 2.082860662632 122.21710253 17.46415735 H 2 1 3 2.111477260088 107.24618813 237.32053024 H 3 2 1 2.091949379416 115.18792236 181.05865802 H 4 3 2 2.088066369586 120.50922933 359.18575835 H 5 4 3 2.089612829856 115.98549021 0.10939688 H 6 5 4 2.080124121292 120.88301023 180.11578704 H 6 5 4 2.083553393661 120.04827432 0.09304353 H 7 2 1 2.096613615114 109.00434224 183.78934219 H 7 2 1 2.095330165908 106.93534001 302.18567398 H 8 7 2 2.095988697736 110.12845398 182.16578441 H 8 7 2 2.100800584326 106.82451202 67.96082018 H 9 8 7 2.103410249900 110.67703622 253.20625742 H 9 8 7 2.104892038380 109.62469439 140.22520498 H 10 1 2 2.085590633714 119.79368902 178.55506353 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4581 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11441 la=0 lb=0: 1529 shell pairs la=1 lb=0: 1724 shell pairs la=1 lb=1: 509 shell pairs la=2 lb=0: 496 shell pairs la=2 lb=1: 279 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.47 MB left = 4086.53 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 483.289786117022 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.778e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104760 Total number of batches ... 1650 Average number of points per batch ... 63 Average number of grid points per atom ... 4365 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6186534160630117 0.00e+00 9.58e-04 7.35e-03 1.74e-02 0.700 0.2 2 -388.6198436485263983 -1.19e-03 8.51e-04 6.25e-03 1.35e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -388.6207545906845553 -9.11e-04 6.48e-04 4.33e-03 9.80e-03 0.700 0.2 4 -388.6213992418367980 -6.45e-04 1.58e-03 1.08e-02 6.97e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6229118319034797 -1.51e-03 5.79e-05 3.98e-04 1.99e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -388.6229129656484247 -1.13e-06 5.30e-05 3.48e-04 1.21e-04 0.2 7 -388.6229130185180338 -5.29e-08 3.02e-05 2.46e-04 1.05e-04 0.1 8 -388.6229132281232523 -2.10e-07 2.86e-05 3.03e-04 9.26e-05 0.1 9 -388.6229131581278580 7.00e-08 1.83e-05 1.56e-04 7.90e-05 0.2 10 -388.6229133333941945 -1.75e-07 8.52e-06 8.98e-05 1.55e-05 0.2 11 -388.6229133246068841 8.79e-09 4.94e-06 7.38e-05 2.75e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62291333786607 Eh -10574.96709 eV Components: Nuclear Repulsion : 483.28978611702166 Eh 13150.98366 eV Electronic Energy : -871.91269945488773 Eh -23725.95076 eV One Electron Energy: -1480.77442039015386 Eh -40293.92048 eV Two Electron Energy: 608.86172093526613 Eh 16567.96973 eV Virial components: Potential Energy : -772.48878356017781 Eh -21020.48846 eV Kinetic Energy : 383.86587022231180 Eh 10445.52137 eV Virial Ratio : 2.01239246175441 DFT components: N(Alpha) : 36.999993709129 electrons N(Beta) : 36.999993709129 electrons N(Total) : 73.999987418257 electrons E(X) : -56.310237316890 Eh E(C) : -2.426192709273 Eh E(XC) : -58.736430026163 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.7873e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.3822e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.9435e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.9935e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.7450e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.3165e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022969065 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.645882402904 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000004950 -0.000149836 0.000354002 2 C : -0.000038315 -0.000122338 -0.000121137 3 C : -0.000221121 -0.000087255 -0.000237737 4 C : -0.000346831 -0.000002847 0.000026792 5 C : -0.000310952 0.000049645 -0.000057031 6 C : -0.000316759 0.000071521 0.000102330 7 C : 0.000119850 0.000199366 -0.000312603 8 C : 0.000352179 0.000058409 -0.000236631 9 C : 0.000401849 -0.000014492 0.000124975 10 C : 0.000233201 -0.000082155 0.000435437 11 H : -0.000003078 -0.000049253 0.000140581 12 H : -0.000028668 -0.000076242 -0.000047179 13 H : -0.000059431 -0.000020391 -0.000088323 14 H : -0.000093087 0.000009054 0.000034987 15 H : -0.000072050 0.000012492 -0.000018603 16 H : -0.000058135 0.000013737 0.000009171 17 H : -0.000074042 0.000017591 0.000025958 18 H : 0.000030080 0.000060776 -0.000127086 19 H : 0.000038822 0.000102124 -0.000060557 20 H : 0.000092419 0.000047451 -0.000069220 21 H : 0.000102429 -0.000010472 -0.000088057 22 H : 0.000106457 0.000021741 0.000047148 23 H : 0.000114491 -0.000035594 0.000033930 24 H : 0.000035645 -0.000013031 0.000128853 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0012574076 RMS gradient ... 0.0001481869 MAX gradient ... 0.0004354366 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.007765317 0.000517446 -0.004236509 2 C : -0.003507473 -0.009150732 -0.002896646 3 C : 0.001865264 0.001798197 -0.000795436 4 C : 0.001613438 -0.001134875 0.000907368 5 C : -0.002453503 0.000664050 -0.002649030 6 C : -0.002546209 0.000720044 0.004260363 7 C : 0.001053907 0.010860362 -0.003784912 8 C : 0.005535050 0.000066010 0.002998325 9 C : -0.003547816 -0.002085248 -0.001174990 10 C : 0.001781990 -0.000101262 0.002962711 11 H : 0.002690592 0.001644276 0.003657370 12 H : 0.004029484 0.000794682 0.002597692 13 H : -0.001117736 0.000466147 0.000021711 14 H : -0.000730642 0.000029915 0.000733054 15 H : 0.000956721 -0.000225396 -0.000418443 16 H : 0.000241926 -0.000200726 -0.002300779 17 H : 0.002367521 -0.000491666 -0.000063147 18 H : -0.001288251 -0.002688035 0.000031775 19 H : 0.000408568 -0.002229522 0.002754742 20 H : -0.000616983 -0.000266732 -0.001017872 21 H : -0.001306677 0.000624736 -0.001378462 22 H : 0.001100217 -0.001325062 -0.000063009 23 H : 0.000607460 0.000712973 -0.000197256 24 H : 0.000628469 0.001000418 0.000051378 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0002123278 -0.0002462914 -0.0000752791 Norm of the Cartesian gradient ... 0.0230471553 RMS gradient ... 0.0027161333 MAX gradient ... 0.0108603618 ------- TIMINGS ------- Total SCF gradient time .... 1.125 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.052 sec ( 4.6%) RI-J Coulomb gradient .... 0.241 sec ( 21.4%) XC gradient .... 0.792 sec ( 70.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 24 Number of internal coordinates .... 115 Current Energy .... -388.645882403 Eh Current gradient norm .... 0.023047155 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.937477895 Lowest eigenvalues of augmented Hessian: -0.003433325 0.013829449 0.014703819 0.016981336 0.020672649 Length of the computed step .... 0.371256562 The final length of the internal step .... 0.371256562 Converting the step to Cartesian space: Initial RMS(Int)= 0.0346198529 Transforming coordinates: Iter 0: RMS(Cart)= 0.0910884413 RMS(Int)= 1.0106466929 Iter 5: RMS(Cart)= 0.0000001235 RMS(Int)= 0.0000000827 done Storing new coordinates .... done The predicted energy change is .... -0.001953273 Previously predicted energy change .... -0.003865223 Actually observed energy change .... -0.004871476 Ratio of predicted to observed change .... 1.260335288 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0048714764 0.0000050000 NO RMS gradient 0.0013947934 0.0001000000 NO MAX gradient 0.0054736050 0.0003000000 NO RMS step 0.0346198529 0.0020000000 NO MAX step 0.1063773656 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0092 Max(Angles) 2.59 Max(Dihed) 6.09 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) 1.5131 0.000961 0.0048 1.5179 2. B(C 2,C 1) 1.5013 0.000173 0.0033 1.5045 3. B(C 3,C 2) 1.3563 0.000598 0.0046 1.3609 4. B(C 4,C 3) 1.4583 0.001781 -0.0068 1.4515 5. B(C 5,C 4) 1.3548 0.001130 0.0020 1.3567 6. B(C 6,C 1) 1.5691 0.004936 -0.0092 1.5599 7. B(C 7,C 6) 1.5375 0.001969 -0.0047 1.5328 8. B(C 8,C 7) 1.5476 -0.000762 0.0062 1.5538 9. B(C 9,C 8) 1.5062 0.000344 0.0003 1.5065 10. B(C 9,C 0) 1.3525 0.002943 -0.0019 1.3506 11. B(H 10,C 0) 1.1022 0.000496 0.0004 1.1027 12. B(H 11,C 1) 1.1173 -0.000605 0.0018 1.1192 13. B(H 12,C 2) 1.1070 0.000209 -0.0001 1.1069 14. B(H 13,C 3) 1.1050 0.000622 0.0017 1.1067 15. B(H 14,C 4) 1.1058 0.000274 0.0013 1.1071 16. B(H 15,C 5) 1.1008 0.000564 0.0009 1.1016 17. B(H 16,C 5) 1.1026 0.000281 0.0011 1.1037 18. B(H 17,C 6) 1.1095 0.000022 0.0019 1.1114 19. B(H 18,C 6) 1.1088 -0.000696 0.0021 1.1109 20. B(H 19,C 7) 1.1091 -0.000174 -0.0001 1.1090 21. B(H 20,C 7) 1.1117 0.000138 -0.0002 1.1115 22. B(H 21,C 8) 1.1131 -0.000321 -0.0008 1.1123 23. B(H 22,C 8) 1.1139 -0.000232 -0.0006 1.1133 24. B(H 23,C 9) 1.1036 0.000172 0.0006 1.1043 25. A(C 1,C 0,H 10) 122.22 0.005474 -2.39 119.82 26. A(C 1,C 0,C 9) 120.50 -0.001451 1.36 121.86 27. A(C 9,C 0,H 10) 117.27 -0.004025 1.03 118.30 28. A(C 0,C 1,H 11) 107.25 -0.000890 0.48 107.73 29. A(C 0,C 1,C 2) 116.38 -0.000162 -0.29 116.09 30. A(C 2,C 1,C 6) 110.82 -0.001310 0.79 111.61 31. A(C 6,C 1,H 11) 105.40 -0.000490 0.15 105.54 32. A(C 2,C 1,H 11) 109.29 0.002700 -2.33 106.96 33. A(C 0,C 1,C 6) 107.11 0.000079 1.37 108.48 34. A(C 3,C 2,H 12) 116.87 -0.001190 0.42 117.29 35. A(C 1,C 2,H 12) 115.19 0.001247 -0.53 114.66 36. A(C 1,C 2,C 3) 127.94 -0.000054 0.11 128.04 37. A(C 2,C 3,C 4) 123.64 -0.000347 0.17 123.80 38. A(C 4,C 3,H 13) 115.85 -0.000677 0.12 115.97 39. A(C 2,C 3,H 13) 120.51 0.001024 -0.29 120.22 40. A(C 5,C 4,H 14) 120.04 0.002134 -0.68 119.36 41. A(C 3,C 4,H 14) 115.99 -0.000022 -0.09 115.90 42. A(C 3,C 4,C 5) 123.98 -0.002113 0.76 124.74 43. A(H 15,C 5,H 16) 119.07 0.003229 -1.33 117.74 44. A(C 4,C 5,H 16) 120.05 -0.001778 0.71 120.76 45. A(C 4,C 5,H 15) 120.88 -0.001451 0.62 121.50 46. A(C 1,C 6,C 7) 109.25 -0.001441 1.75 111.00 47. A(C 7,C 6,H 18) 111.29 -0.000827 -0.03 111.26 48. A(C 1,C 6,H 18) 106.94 -0.000265 0.52 107.45 49. A(C 7,C 6,H 17) 110.67 0.000270 -0.62 110.05 50. A(C 1,C 6,H 17) 109.00 -0.000958 1.26 110.26 51. A(H 17,C 6,H 18) 109.59 0.003169 -2.59 107.00 52. A(C 6,C 7,H 19) 110.13 -0.000061 -0.38 109.75 53. A(C 8,C 7,H 20) 110.43 0.002286 -0.61 109.82 54. A(C 6,C 7,H 20) 106.82 -0.002085 1.38 108.21 55. A(C 8,C 7,H 19) 110.80 0.000817 -0.83 109.97 56. A(C 6,C 7,C 8) 112.75 -0.000269 0.47 113.22 57. A(H 19,C 7,H 20) 105.60 -0.000803 0.04 105.64 58. A(H 21,C 8,H 22) 103.03 -0.001265 0.58 103.61 59. A(C 7,C 8,C 9) 114.99 0.001507 -0.33 114.66 60. A(C 9,C 8,H 22) 109.35 0.001052 -0.68 108.66 61. A(C 7,C 8,H 22) 109.62 -0.000181 -0.22 109.40 62. A(C 9,C 8,H 21) 108.49 -0.000267 0.22 108.71 63. A(C 7,C 8,H 21) 110.68 -0.001132 0.53 111.21 64. A(C 0,C 9,C 8) 123.82 -0.000193 0.51 124.33 65. A(C 8,C 9,H 23) 116.38 -0.000680 0.02 116.39 66. A(C 0,C 9,H 23) 119.79 0.000875 -0.53 119.27 67. D(C 6,C 1,C 0,H 10) 142.05 -0.001935 5.43 147.48 68. D(C 6,C 1,C 0,C 9) -36.63 -0.001746 5.10 -31.53 69. D(C 2,C 1,C 0,H 10) 17.46 -0.000147 3.52 20.99 70. D(H 11,C 1,C 0,C 9) 76.10 -0.002683 6.09 82.20 71. D(C 2,C 1,C 0,C 9) -161.22 0.000042 3.19 -158.03 72. D(C 3,C 2,C 1,C 6) -120.42 -0.000018 1.05 -119.37 73. D(C 3,C 2,C 1,C 0) 2.25 -0.001127 3.32 5.57 74. D(H 12,C 2,C 1,C 6) 58.38 0.000117 0.77 59.15 75. D(C 3,C 2,C 1,H 11) 123.86 -0.000270 1.79 125.65 76. D(H 12,C 2,C 1,C 0) -178.94 -0.000992 3.03 -175.91 77. D(H 13,C 3,C 2,H 12) -179.60 -0.000219 0.37 -179.23 78. D(H 13,C 3,C 2,C 1) -0.81 -0.000057 0.08 -0.74 79. D(C 4,C 3,C 2,H 12) 0.09 -0.000225 0.39 0.48 80. D(C 4,C 3,C 2,C 1) 178.88 -0.000063 0.09 178.98 81. D(C 5,C 4,C 3,C 2) -179.97 -0.000022 0.08 -179.90 82. D(H 14,C 4,C 3,H 13) 179.82 0.000019 -0.04 179.78 83. D(H 14,C 4,C 3,C 2) 0.11 0.000020 -0.05 0.06 84. D(C 5,C 4,C 3,H 13) -0.26 -0.000023 0.09 -0.17 85. D(H 16,C 5,C 4,H 14) -179.99 -0.000004 0.03 -179.96 86. D(H 16,C 5,C 4,C 3) 0.09 0.000041 -0.10 -0.01 87. D(H 15,C 5,C 4,H 14) 0.03 0.000027 -0.03 -0.00 88. D(H 15,C 5,C 4,C 3) -179.88 0.000072 -0.17 -180.05 89. D(H 17,C 6,C 1,H 11) 69.80 0.001847 -5.05 64.76 90. D(H 17,C 6,C 1,C 2) -48.31 -0.000401 -2.77 -51.08 91. D(H 17,C 6,C 1,C 0) -176.21 0.000646 -3.85 -180.06 92. D(C 7,C 6,C 1,H 11) -51.24 0.002988 -6.00 -57.24 93. D(C 7,C 6,C 1,C 2) -169.35 0.000740 -3.73 -173.08 94. D(C 7,C 6,C 1,C 0) 62.74 0.001787 -4.80 57.94 95. D(C 8,C 7,C 6,H 18) 64.34 -0.001460 1.50 65.84 96. D(C 8,C 7,C 6,H 17) -173.55 0.002200 -2.39 -175.93 97. D(C 8,C 7,C 6,C 1) -53.52 0.000264 -0.15 -53.67 98. D(H 19,C 7,C 6,H 18) -59.98 -0.002285 2.53 -57.45 99. D(H 19,C 7,C 6,H 17) 62.14 0.001375 -1.36 60.78 100. D(H 19,C 7,C 6,C 1) -177.83 -0.000560 0.88 -176.96 101. D(H 21,C 8,C 7,H 20) 133.79 0.000377 1.71 135.50 102. D(H 21,C 8,C 7,H 19) 17.15 -0.000529 2.57 19.72 103. D(H 21,C 8,C 7,C 6) -106.79 -0.000872 3.35 -103.44 104. D(C 9,C 8,C 7,H 20) -102.85 0.000250 2.19 -100.65 105. D(C 9,C 8,C 7,H 19) 140.51 -0.000656 3.05 143.56 106. D(C 9,C 8,C 7,C 6) 16.57 -0.000998 3.83 20.40 107. D(H 23,C 9,C 8,H 21) -42.65 0.000924 -4.24 -46.90 108. D(H 23,C 9,C 8,C 7) -167.17 0.001537 -4.89 -172.06 109. D(C 0,C 9,C 8,H 22) -111.79 0.000023 -3.05 -114.84 110. D(C 0,C 9,C 8,H 21) 136.53 0.001116 -3.51 133.02 111. D(C 0,C 9,C 8,C 7) 12.02 0.001728 -4.16 7.86 112. D(H 23,C 9,C 0,H 10) -0.19 0.000388 -0.30 -0.49 113. D(H 23,C 9,C 0,C 1) 178.56 0.000329 -0.05 178.51 114. D(C 8,C 9,C 0,H 10) -179.35 0.000202 -1.06 -180.41 115. D(C 8,C 9,C 0,C 1) -0.61 0.000143 -0.81 -1.42 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.641 %) Internal coordinates : 0.000 s ( 0.769 %) B/P matrices and projection : 0.001 s (39.186 %) Hessian update/contruction : 0.000 s ( 9.292 %) Making the step : 0.001 s (31.432 %) Converting the step to Cartesian: 0.000 s ( 3.813 %) Storing new data : 0.000 s ( 0.801 %) Checking convergence : 0.000 s ( 1.089 %) Final printing : 0.000 s (12.977 %) Total time : 0.003 s Time for energy+gradient : 6.484 s Time for complete geometry iter : 7.015 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.646998 -0.721562 1.063766 C 0.304890 -0.626425 -0.411956 C -1.136095 -0.344695 -0.740290 C -2.152820 -0.064004 0.119668 C -3.513269 0.215590 -0.302078 C -4.540212 0.499424 0.537915 C 1.261054 0.415941 -1.068585 C 2.726242 0.013460 -0.865095 C 3.087921 -0.243784 0.624216 C 1.906385 -0.532193 1.513463 H -0.146277 -0.933460 1.799738 H 0.560882 -1.607743 -0.885255 H -1.372711 -0.349214 -1.821619 H -1.967662 -0.034075 1.210364 H -3.696249 0.189032 -1.393637 H -5.554041 0.704609 0.158908 H -4.383607 0.532611 1.629918 H 1.041183 0.513028 -2.153690 H 1.046718 1.402427 -0.604824 H 3.391090 0.793599 -1.288555 H 2.921781 -0.902412 -1.463751 H 3.659774 0.608331 1.053337 H 3.800277 -1.096806 0.690158 H 2.107749 -0.585770 2.597884 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.222649 -1.363555 2.010226 1 C 6.0000 0 12.011 0.576159 -1.183771 -0.778485 2 C 6.0000 0 12.011 -2.146908 -0.651380 -1.398945 3 C 6.0000 0 12.011 -4.068241 -0.120951 0.226140 4 C 6.0000 0 12.011 -6.639117 0.407406 -0.570845 5 C 6.0000 0 12.011 -8.579758 0.943774 1.016511 6 C 6.0000 0 12.011 2.383046 0.786015 -2.019332 7 C 6.0000 0 12.011 5.151851 0.025435 -1.634793 8 C 6.0000 0 12.011 5.835325 -0.460685 1.179598 9 C 6.0000 0 12.011 3.602545 -1.005698 2.860031 10 H 1.0000 0 1.008 -0.276424 -1.763983 3.401011 11 H 1.0000 0 1.008 1.059913 -3.038194 -1.672890 12 H 1.0000 0 1.008 -2.594048 -0.659920 -3.442361 13 H 1.0000 0 1.008 -3.718343 -0.064392 2.287256 14 H 1.0000 0 1.008 -6.984898 0.357219 -2.633593 15 H 1.0000 0 1.008 -10.495617 1.331518 0.300292 16 H 1.0000 0 1.008 -8.283817 1.006489 3.080098 17 H 1.0000 0 1.008 1.967550 0.969482 -4.069885 18 H 1.0000 0 1.008 1.978010 2.650202 -1.142951 19 H 1.0000 0 1.008 6.408232 1.499685 -2.435017 20 H 1.0000 0 1.008 5.521365 -1.705312 -2.766088 21 H 1.0000 0 1.008 6.915970 1.149578 1.990518 22 H 1.0000 0 1.008 7.181482 -2.072662 1.304210 23 H 1.0000 0 1.008 3.983067 -1.106944 4.909289 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.517842331044 0.00000000 0.00000000 C 2 1 0 1.504530195916 116.08999610 0.00000000 C 3 2 1 1.360899237830 128.04392018 5.46692693 C 4 3 2 1.451504530002 123.80416170 178.98059527 C 5 4 3 1.356746604953 124.73900190 180.10353712 C 2 1 3 1.559466609870 108.24467321 126.54312836 C 7 2 1 1.533028320877 110.77060663 57.89484289 C 8 7 2 1.554038225904 113.14772028 306.45718591 C 1 2 3 1.350608408117 121.67491510 202.02321026 H 1 2 3 1.102651836868 119.92245240 20.98289722 H 2 1 3 1.119164210410 107.73736567 240.21248690 H 3 2 1 1.106923717056 114.65488111 184.00497239 H 4 3 2 1.106704777492 120.22171455 359.26682999 H 5 4 3 1.107107791815 115.89769429 0.05554728 H 6 5 4 1.101633416196 121.50331600 179.94693943 H 6 5 4 1.103674630450 120.76141896 0.00000000 H 7 2 1 1.111406229763 110.37646851 179.94184367 H 7 2 1 1.110931314739 107.42577181 296.22923791 H 8 7 2 1.109035261073 109.73017151 183.12813345 H 8 7 2 1.111505637876 108.23869410 68.38592191 H 9 8 7 1.112321588369 111.25757145 256.57765136 H 9 8 7 1.113303387642 109.42139948 142.70424046 H 10 1 2 1.104257879163 119.35442979 178.49966595 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.868306320147 0.00000000 0.00000000 C 2 1 0 2.843150030496 116.08999610 0.00000000 C 3 2 1 2.571726855360 128.04392018 5.46692693 C 4 3 2 2.742946043849 123.80416170 178.98059527 C 5 4 3 2.563879516488 124.73900190 180.10353712 C 2 1 3 2.946964807650 108.24467321 126.54312836 C 7 2 1 2.897003682003 110.77060663 57.89484289 C 8 7 2 2.936706648603 113.14772028 306.45718591 C 1 2 3 2.552280005513 121.67491510 202.02321026 H 1 2 3 2.083709992746 119.92245240 20.98289722 H 2 1 3 2.114913856560 107.73736567 240.21248690 H 3 2 1 2.091782676378 114.65488111 184.00497239 H 4 3 2 2.091368940563 120.22171455 359.26682999 H 5 4 3 2.092130527261 115.89769429 0.05554728 H 6 5 4 2.081785456586 121.50331600 179.94693943 H 6 5 4 2.085642792507 120.76141896 0.00000000 H 7 2 1 2.100253397786 110.37646851 179.94184367 H 7 2 1 2.099355938454 107.42577181 296.22923791 H 8 7 2 2.095772916290 109.73017151 183.12813345 H 8 7 2 2.100441251895 108.23869410 68.38592191 H 9 8 7 2.101983174865 111.25757145 256.57765136 H 9 8 7 2.103838506610 109.42139948 142.70424046 H 10 1 2 2.086744972843 119.35442979 178.49966595 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4577 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11425 la=0 lb=0: 1525 shell pairs la=1 lb=0: 1723 shell pairs la=1 lb=1: 510 shell pairs la=2 lb=0: 495 shell pairs la=2 lb=1: 280 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.47 MB left = 4086.53 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 482.559493834269 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.951e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104781 Total number of batches ... 1651 Average number of points per batch ... 63 Average number of grid points per atom ... 4366 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6182389848020193 0.00e+00 1.00e-03 7.20e-03 2.76e-02 0.700 0.2 2 -388.6202304771376248 -1.99e-03 9.21e-04 6.99e-03 2.14e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -388.6217743146289649 -1.54e-03 7.18e-04 5.54e-03 1.56e-02 0.700 0.2 4 -388.6228728665519156 -1.10e-03 1.77e-03 1.37e-02 1.11e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6254477958037796 -2.57e-03 6.91e-05 5.64e-04 3.16e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -388.6254497239391412 -1.93e-06 6.10e-05 5.45e-04 1.74e-04 0.2 7 -388.6254501718555048 -4.48e-07 3.02e-05 2.04e-04 4.68e-05 0.2 8 -388.6254500719669522 9.99e-08 2.22e-05 2.13e-04 1.02e-04 0.2 9 -388.6254502317411834 -1.60e-07 1.62e-05 1.28e-04 3.89e-05 0.2 10 -388.6254501890483652 4.27e-08 1.15e-05 9.55e-05 4.02e-05 0.2 11 -388.6254502563881488 -6.73e-08 5.50e-06 6.70e-05 1.03e-05 0.2 12 -388.6254502443995307 1.20e-08 3.88e-06 4.56e-05 2.04e-05 0.2 13 -388.6254502578615302 -1.35e-08 7.10e-07 6.38e-06 1.11e-06 0.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62545026005171 Eh -10575.03613 eV Components: Nuclear Repulsion : 482.55949383426946 Eh 13131.11140 eV Electronic Energy : -871.18494409432117 Eh -23706.14753 eV One Electron Energy: -1479.31702537987985 Eh -40254.26275 eV Two Electron Energy: 608.13208128555868 Eh 16548.11522 eV Virial components: Potential Energy : -772.46089729777918 Eh -21019.72964 eV Kinetic Energy : 383.83544703772753 Eh 10444.69351 eV Virial Ratio : 2.01247931440228 DFT components: N(Alpha) : 36.999981242873 electrons N(Beta) : 36.999981242873 electrons N(Total) : 73.999962485746 electrons E(X) : -56.304291622444 Eh E(C) : -2.425377491526 Eh E(XC) : -58.729669113970 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3462e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.3780e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.0953e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1569e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1137e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.3410e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022893769 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.648344029288 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000005813 -0.000175110 0.000345780 2 C : -0.000043696 -0.000130054 -0.000130463 3 C : -0.000220399 -0.000089509 -0.000238228 4 C : -0.000345733 0.000005258 0.000029217 5 C : -0.000310946 0.000053887 -0.000052020 6 C : -0.000313811 0.000077062 0.000105146 7 C : 0.000122186 0.000191745 -0.000323531 8 C : 0.000356367 0.000066393 -0.000229652 9 C : 0.000401807 0.000006258 0.000136691 10 C : 0.000234410 -0.000087891 0.000440330 11 H : -0.000003409 -0.000059732 0.000134028 12 H : -0.000030849 -0.000079914 -0.000052878 13 H : -0.000059288 -0.000020644 -0.000088114 14 H : -0.000093305 0.000012845 0.000036161 15 H : -0.000071730 0.000013054 -0.000017138 16 H : -0.000057860 0.000014535 0.000009932 17 H : -0.000072679 0.000018933 0.000027187 18 H : 0.000031913 0.000056847 -0.000128746 19 H : 0.000038562 0.000103434 -0.000066214 20 H : 0.000091273 0.000048370 -0.000067175 21 H : 0.000103580 -0.000009930 -0.000084727 22 H : 0.000103490 0.000028044 0.000050513 23 H : 0.000111990 -0.000028544 0.000036346 24 H : 0.000033940 -0.000015337 0.000127555 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0012653266 RMS gradient ... 0.0001491202 MAX gradient ... 0.0004403295 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002717702 -0.000750614 0.000646107 2 C : -0.002832672 -0.002672807 -0.002559697 3 C : 0.002894142 -0.001705698 -0.003272023 4 C : -0.005055551 0.000506143 0.000358085 5 C : 0.003502898 -0.000581618 -0.000203869 6 C : -0.002682651 0.000752107 0.002615135 7 C : 0.002507975 0.002966380 -0.000955637 8 C : 0.000656061 0.000671801 -0.002505563 9 C : 0.000496407 -0.000730889 0.001950399 10 C : 0.000977417 -0.000280306 0.002084732 11 H : 0.000688757 0.001367403 0.002090347 12 H : 0.001636423 0.000506370 0.000615273 13 H : -0.000245005 0.000341756 -0.000135854 14 H : -0.000669968 0.000049054 0.001690484 15 H : 0.000612358 -0.000171914 -0.000984709 16 H : -0.000787930 0.000091230 -0.000852817 17 H : 0.000817964 -0.000122992 0.000612154 18 H : 0.000192666 0.000376570 -0.000677058 19 H : -0.000625039 -0.000523659 0.000208244 20 H : -0.000555092 -0.000063308 -0.000300411 21 H : 0.000368025 0.000522431 -0.000886840 22 H : 0.000938942 -0.001641195 0.000225209 23 H : -0.000318230 0.000185863 -0.000139696 24 H : 0.000199804 0.000907892 0.000378004 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000125615 -0.0003699850 -0.0001105345 Norm of the Cartesian gradient ... 0.0127847986 RMS gradient ... 0.0015067030 MAX gradient ... 0.0050555505 ------- TIMINGS ------- Total SCF gradient time .... 1.091 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.067 sec ( 6.1%) RI-J Coulomb gradient .... 0.232 sec ( 21.2%) XC gradient .... 0.753 sec ( 69.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 24 Number of internal coordinates .... 115 Current Energy .... -388.648344029 Eh Current gradient norm .... 0.012784799 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.919545009 Lowest eigenvalues of augmented Hessian: -0.002053196 0.009565082 0.013829620 0.016725488 0.019487525 Length of the computed step .... 0.427368642 The final length of the internal step .... 0.427368642 Converting the step to Cartesian space: Initial RMS(Int)= 0.0398523313 Transforming coordinates: Iter 0: RMS(Cart)= 0.1082293628 RMS(Int)= 0.0398450477 Iter 5: RMS(Cart)= 0.0000005400 RMS(Int)= 0.0000003464 done Storing new coordinates .... done The predicted energy change is .... -0.001214100 Previously predicted energy change .... -0.001953273 Actually observed energy change .... -0.002461626 Ratio of predicted to observed change .... 1.260257344 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0024616264 0.0000050000 NO RMS gradient 0.0011228569 0.0001000000 NO MAX gradient 0.0053482946 0.0003000000 NO RMS step 0.0398523313 0.0020000000 NO MAX step 0.1127469503 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0118 Max(Angles) 1.96 Max(Dihed) 6.46 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) 1.5178 0.003946 -0.0016 1.5162 2. B(C 2,C 1) 1.5045 0.001420 0.0006 1.5051 3. B(C 3,C 2) 1.3609 0.005348 -0.0012 1.3597 4. B(C 4,C 3) 1.4515 -0.001728 -0.0009 1.4506 5. B(C 5,C 4) 1.3567 0.003634 -0.0016 1.3551 6. B(C 6,C 1) 1.5595 0.004356 -0.0118 1.5477 7. B(C 7,C 6) 1.5330 0.000752 -0.0037 1.5294 8. B(C 8,C 7) 1.5540 0.003294 -0.0020 1.5520 9. B(C 9,C 8) 1.5066 0.001094 -0.0014 1.5052 10. B(C 9,C 0) 1.3506 0.002250 -0.0023 1.3483 11. B(H 10,C 0) 1.1027 0.000636 -0.0004 1.1023 12. B(H 11,C 1) 1.1192 -0.000330 0.0016 1.1208 13. B(H 12,C 2) 1.1069 0.000183 -0.0002 1.1067 14. B(H 13,C 3) 1.1067 0.001557 -0.0010 1.1057 15. B(H 14,C 4) 1.1071 0.000871 -0.0004 1.1067 16. B(H 15,C 5) 1.1016 0.001034 -0.0007 1.1009 17. B(H 16,C 5) 1.1037 0.000722 -0.0002 1.1035 18. B(H 17,C 6) 1.1114 0.000657 0.0003 1.1117 19. B(H 18,C 6) 1.1109 -0.000258 0.0016 1.1125 20. B(H 19,C 7) 1.1090 -0.000262 0.0003 1.1094 21. B(H 20,C 7) 1.1115 0.000113 -0.0003 1.1112 22. B(H 21,C 8) 1.1123 -0.000688 0.0006 1.1130 23. B(H 22,C 8) 1.1133 -0.000355 0.0001 1.1134 24. B(H 23,C 9) 1.1043 0.000362 -0.0000 1.1042 25. A(C 1,C 0,H 10) 119.92 0.002332 -1.96 117.96 26. A(C 1,C 0,C 9) 121.67 -0.000362 1.11 122.78 27. A(C 9,C 0,H 10) 118.39 -0.001971 0.86 119.25 28. A(C 0,C 1,H 11) 107.74 -0.000031 0.35 108.08 29. A(C 0,C 1,C 2) 116.09 -0.000109 -0.40 115.69 30. A(C 2,C 1,C 6) 111.73 0.000844 0.02 111.75 31. A(C 6,C 1,H 11) 105.53 -0.000702 0.43 105.96 32. A(C 2,C 1,H 11) 106.92 0.000414 -1.58 105.34 33. A(C 0,C 1,C 6) 108.24 -0.000495 1.25 109.50 34. A(C 3,C 2,H 12) 117.29 -0.000582 0.34 117.63 35. A(C 1,C 2,H 12) 114.65 -0.000010 -0.30 114.35 36. A(C 1,C 2,C 3) 128.04 0.000592 -0.04 128.00 37. A(C 2,C 3,C 4) 123.80 0.000228 0.05 123.85 38. A(C 4,C 3,H 13) 115.97 -0.001077 0.28 116.26 39. A(C 2,C 3,H 13) 120.22 0.000848 -0.34 119.89 40. A(C 5,C 4,H 14) 119.36 0.000838 -0.54 118.83 41. A(C 3,C 4,H 14) 115.90 -0.000793 0.11 116.01 42. A(C 3,C 4,C 5) 124.74 -0.000045 0.42 125.16 43. A(H 15,C 5,H 16) 117.74 0.000879 -0.94 116.80 44. A(C 4,C 5,H 16) 120.76 -0.000660 0.54 121.30 45. A(C 4,C 5,H 15) 121.50 -0.000220 0.40 121.90 46. A(C 1,C 6,C 7) 110.77 -0.000150 1.19 111.96 47. A(C 7,C 6,H 18) 111.23 0.000873 -0.35 110.88 48. A(C 1,C 6,H 18) 107.43 -0.000684 0.49 107.92 49. A(C 7,C 6,H 17) 109.97 -0.000676 -0.28 109.69 50. A(C 1,C 6,H 17) 110.38 0.000576 0.50 110.87 51. A(H 17,C 6,H 18) 106.97 0.000086 -1.60 105.37 52. A(C 6,C 7,H 19) 109.73 -0.000120 -0.27 109.46 53. A(C 8,C 7,H 20) 109.81 0.001108 -0.49 109.31 54. A(C 6,C 7,H 20) 108.24 -0.000701 1.02 109.26 55. A(C 8,C 7,H 19) 110.05 0.000241 -0.59 109.46 56. A(C 6,C 7,C 8) 113.15 0.000078 0.14 113.29 57. A(H 19,C 7,H 20) 105.58 -0.000669 0.22 105.79 58. A(H 21,C 8,H 22) 103.60 -0.000189 0.34 103.94 59. A(C 7,C 8,C 9) 114.51 0.000530 -0.33 114.18 60. A(C 9,C 8,H 22) 108.67 -0.000081 -0.35 108.33 61. A(C 7,C 8,H 22) 109.42 0.000058 -0.11 109.31 62. A(C 9,C 8,H 21) 108.79 -0.000429 0.28 109.07 63. A(C 7,C 8,H 21) 111.26 0.000037 0.21 111.47 64. A(C 0,C 9,C 8) 124.16 0.000033 0.39 124.55 65. A(C 8,C 9,H 23) 116.48 -0.000334 0.02 116.50 66. A(C 0,C 9,H 23) 119.35 0.000301 -0.40 118.95 67. D(C 6,C 1,C 0,H 10) 147.53 -0.000727 6.15 153.67 68. D(C 6,C 1,C 0,C 9) -31.43 -0.000601 5.20 -26.23 69. D(C 2,C 1,C 0,H 10) 20.98 -0.001365 5.34 26.32 70. D(H 11,C 1,C 0,C 9) 82.24 -0.001677 6.46 88.70 71. D(C 2,C 1,C 0,C 9) -157.98 -0.001238 4.40 -153.58 72. D(C 3,C 2,C 1,C 6) -119.31 -0.000483 2.21 -117.10 73. D(C 3,C 2,C 1,C 0) 5.47 -0.000522 3.70 9.17 74. D(H 12,C 2,C 1,C 6) 59.23 -0.000465 2.02 61.25 75. D(C 3,C 2,C 1,H 11) 125.70 -0.000324 2.66 128.36 76. D(H 12,C 2,C 1,C 0) -176.00 -0.000505 3.52 -172.48 77. D(H 13,C 3,C 2,H 12) -179.24 -0.000211 0.49 -178.75 78. D(H 13,C 3,C 2,C 1) -0.73 -0.000186 0.29 -0.44 79. D(C 4,C 3,C 2,H 12) 0.48 -0.000210 0.44 0.92 80. D(C 4,C 3,C 2,C 1) 178.98 -0.000184 0.25 179.23 81. D(C 5,C 4,C 3,C 2) -179.90 -0.000028 0.14 -179.76 82. D(H 14,C 4,C 3,H 13) 179.78 -0.000004 0.02 179.80 83. D(H 14,C 4,C 3,C 2) 0.06 -0.000010 0.07 0.12 84. D(C 5,C 4,C 3,H 13) -0.17 -0.000021 0.09 -0.08 85. D(H 16,C 5,C 4,H 14) -179.96 0.000010 -0.01 -179.97 86. D(H 16,C 5,C 4,C 3) -0.01 0.000028 -0.08 -0.09 87. D(H 15,C 5,C 4,H 14) -0.00 0.000022 -0.04 -0.05 88. D(H 15,C 5,C 4,C 3) 179.95 0.000039 -0.12 179.83 89. D(H 17,C 6,C 1,H 11) 64.82 0.000575 -4.74 60.08 90. D(H 17,C 6,C 1,C 2) -51.02 0.000065 -3.10 -54.12 91. D(H 17,C 6,C 1,C 0) 179.94 -0.000036 -3.59 176.35 92. D(C 7,C 6,C 1,H 11) -57.23 0.001140 -5.54 -62.76 93. D(C 7,C 6,C 1,C 2) -173.07 0.000630 -3.89 -176.96 94. D(C 7,C 6,C 1,C 0) 57.89 0.000529 -4.39 53.51 95. D(C 8,C 7,C 6,H 18) 65.86 -0.000110 0.05 65.91 96. D(C 8,C 7,C 6,H 17) -175.82 0.000110 -2.34 -178.16 97. D(C 8,C 7,C 6,C 1) -53.54 0.000277 -1.14 -54.68 98. D(H 19,C 7,C 6,H 18) -57.47 -0.000389 0.93 -56.54 99. D(H 19,C 7,C 6,H 17) 60.85 -0.000169 -1.46 59.38 100. D(H 19,C 7,C 6,C 1) -176.87 -0.000002 -0.26 -177.14 101. D(H 21,C 8,C 7,H 20) 135.53 -0.000580 3.85 139.38 102. D(H 21,C 8,C 7,H 19) 19.73 -0.000551 4.21 23.94 103. D(H 21,C 8,C 7,C 6) -103.42 -0.000632 4.91 -98.51 104. D(C 9,C 8,C 7,H 20) -100.61 -0.000718 4.14 -96.47 105. D(C 9,C 8,C 7,H 19) 143.59 -0.000689 4.50 148.10 106. D(C 9,C 8,C 7,C 6) 20.44 -0.000769 5.20 25.64 107. D(H 23,C 9,C 8,H 21) -46.89 0.001064 -5.72 -52.61 108. D(H 23,C 9,C 8,C 7) -172.06 0.000967 -5.98 -178.04 109. D(C 0,C 9,C 8,H 22) -114.83 0.000551 -4.43 -119.25 110. D(C 0,C 9,C 8,H 21) 133.01 0.001030 -4.79 128.22 111. D(C 0,C 9,C 8,C 7) 7.84 0.000933 -5.05 2.80 112. D(H 23,C 9,C 0,H 10) -0.48 0.000224 -0.54 -1.02 113. D(H 23,C 9,C 0,C 1) 178.50 0.000142 0.30 178.80 114. D(C 8,C 9,C 0,H 10) 179.62 0.000260 -1.50 178.12 115. D(C 8,C 9,C 0,C 1) -1.40 0.000178 -0.66 -2.07 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.629 %) Internal coordinates : 0.000 s ( 0.754 %) B/P matrices and projection : 0.001 s (38.718 %) Hessian update/contruction : 0.000 s ( 9.271 %) Making the step : 0.001 s (32.150 %) Converting the step to Cartesian: 0.000 s ( 3.677 %) Storing new data : 0.000 s ( 0.754 %) Checking convergence : 0.000 s ( 1.006 %) Final printing : 0.000 s (13.011 %) Total time : 0.003 s Time for energy+gradient : 6.595 s Time for complete geometry iter : 7.115 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.651067 -0.816783 1.020173 C 0.305371 -0.665810 -0.448286 C -1.137882 -0.367253 -0.753683 C -2.130419 -0.051105 0.120205 C -3.495516 0.236929 -0.277068 C -4.503317 0.558988 0.569701 C 1.257084 0.369500 -1.093921 C 2.725624 0.022297 -0.844733 C 3.062038 -0.160204 0.659513 C 1.884681 -0.567942 1.504258 H -0.145278 -1.140606 1.710124 H 0.519847 -1.640724 -0.957912 H -1.390501 -0.389880 -1.830958 H -1.914443 0.002651 1.203314 H -3.706345 0.185255 -1.362319 H -5.521563 0.770451 0.208412 H -4.338683 0.622673 1.658950 H 1.071272 0.453450 -2.186779 H 1.009607 1.370086 -0.675311 H 3.371556 0.814381 -1.276061 H 2.981774 -0.908780 -1.394603 H 3.519807 0.758323 1.090165 H 3.856468 -0.932499 0.769119 H 2.067749 -0.677491 2.587694 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.230338 -1.543497 1.927848 1 C 6.0000 0 12.011 0.577067 -1.258199 -0.847138 2 C 6.0000 0 12.011 -2.150285 -0.694007 -1.424254 3 C 6.0000 0 12.011 -4.025909 -0.096575 0.227155 4 C 6.0000 0 12.011 -6.605568 0.447732 -0.523584 5 C 6.0000 0 12.011 -8.510036 1.056334 1.076579 6 C 6.0000 0 12.011 2.375544 0.698253 -2.067210 7 C 6.0000 0 12.011 5.150684 0.042135 -1.596313 8 C 6.0000 0 12.011 5.786412 -0.302741 1.246299 9 C 6.0000 0 12.011 3.561531 -1.073254 2.842636 10 H 1.0000 0 1.008 -0.274535 -2.155434 3.231667 11 H 1.0000 0 1.008 0.982368 -3.100518 -1.810191 12 H 1.0000 0 1.008 -2.627666 -0.736767 -3.460008 13 H 1.0000 0 1.008 -3.617774 0.005010 2.273934 14 H 1.0000 0 1.008 -7.003978 0.350082 -2.574409 15 H 1.0000 0 1.008 -10.434242 1.455942 0.393841 16 H 1.0000 0 1.008 -8.198923 1.176682 3.134961 17 H 1.0000 0 1.008 2.024410 0.856896 -4.132413 18 H 1.0000 0 1.008 1.907880 2.589088 -1.276152 19 H 1.0000 0 1.008 6.371317 1.538957 -2.411406 20 H 1.0000 0 1.008 5.634737 -1.717346 -2.635417 21 H 1.0000 0 1.008 6.651471 1.433022 2.060112 22 H 1.0000 0 1.008 7.287669 -1.762168 1.453423 23 H 1.0000 0 1.008 3.907480 -1.280272 4.890032 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.516137318291 0.00000000 0.00000000 C 2 1 0 1.505118175284 115.77992998 0.00000000 C 3 2 1 1.359691181461 128.00141357 9.08104529 C 4 3 2 1.450613340931 123.85485658 179.22809660 C 5 4 3 1.355139932768 125.16324611 180.23916895 C 2 1 3 1.547407070371 109.29934186 127.39431450 C 7 2 1 1.529462452350 111.75740513 53.46404125 C 8 7 2 1.552171355267 113.12197332 305.43983853 C 1 2 3 1.348356156221 122.54482486 206.45773848 H 1 2 3 1.102296702990 118.08406856 26.29958777 H 2 1 3 1.120791830005 108.06847286 242.24458182 H 3 2 1 1.106729403420 114.35095604 187.43828869 H 4 3 2 1.105739408905 119.88626707 359.55721661 H 5 4 3 1.106746110422 116.01081321 0.12172413 H 6 5 4 1.100940994138 121.89870497 179.83094643 H 6 5 4 1.103459502371 121.30339812 359.91083153 H 7 2 1 1.111716066557 110.97035029 176.31530897 H 7 2 1 1.112498532570 107.93533800 291.28376911 H 8 7 2 1.109354728734 109.48944008 182.95965714 H 8 7 2 1.111249261426 109.32398315 67.52701507 H 9 8 7 1.112970668043 111.53689513 261.49919033 H 9 8 7 1.113361764135 109.36688405 147.09089101 H 10 1 2 1.104240535658 119.05337098 178.80849763 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.865084312987 0.00000000 0.00000000 C 2 1 0 2.844261150474 115.77992998 0.00000000 C 3 2 1 2.569443959669 128.00141357 9.08104529 C 4 3 2 2.741261940572 123.85485658 179.22809660 C 5 4 3 2.560843346071 125.16324611 180.23916895 C 2 1 3 2.924175580695 109.29934186 127.39431450 C 7 2 1 2.890265167058 111.75740513 53.46404125 C 8 7 2 2.933178774371 113.12197332 305.43983853 C 1 2 3 2.548023866244 122.54482486 206.45773848 H 1 2 3 2.083038886976 118.08406856 26.29958777 H 2 1 3 2.117989611847 108.06847286 242.24458182 H 3 2 1 2.091415476822 114.35095604 187.43828869 H 4 3 2 2.089544658314 119.88626707 359.55721661 H 5 4 3 2.091447048480 116.01081321 0.12172413 H 6 5 4 2.080476968527 121.89870497 179.83094643 H 6 5 4 2.085236259354 121.30339812 359.91083153 H 7 2 1 2.100838904474 110.97035029 176.31530897 H 7 2 1 2.102317550947 107.93533800 291.28376911 H 8 7 2 2.096376622678 109.48944008 182.95965714 H 8 7 2 2.099956770617 109.32398315 67.52701507 H 9 8 7 2.103209757688 111.53689513 261.49919033 H 9 8 7 2.103948822195 109.36688405 147.09089101 H 10 1 2 2.086712198368 119.05337098 178.80849763 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4582 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11440 la=0 lb=0: 1527 shell pairs la=1 lb=0: 1722 shell pairs la=1 lb=1: 512 shell pairs la=2 lb=0: 495 shell pairs la=2 lb=1: 282 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.47 MB left = 4086.53 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 483.141529103652 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.017e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104800 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4367 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6167372010964982 0.00e+00 1.10e-03 9.02e-03 3.66e-02 0.700 0.2 2 -388.6195594058712004 -2.82e-03 1.03e-03 8.73e-03 2.83e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -388.6217567811662548 -2.20e-03 8.08e-04 6.89e-03 2.06e-02 0.700 0.2 4 -388.6233225656732202 -1.57e-03 2.01e-03 1.70e-02 1.46e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6269922322106822 -3.67e-03 8.47e-05 7.03e-04 4.02e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -388.6269951397407567 -2.91e-06 7.43e-05 6.79e-04 2.05e-04 0.2 7 -388.6269958641113362 -7.24e-07 2.72e-05 2.61e-04 4.72e-05 0.1 8 -388.6269957792734431 8.48e-08 1.93e-05 1.91e-04 1.02e-04 0.1 9 -388.6269959225024877 -1.43e-07 1.77e-05 1.05e-04 3.48e-05 0.1 10 -388.6269958762477472 4.63e-08 1.17e-05 7.59e-05 4.98e-05 0.1 11 -388.6269959426450669 -6.64e-08 6.12e-06 8.75e-05 1.21e-05 0.1 12 -388.6269959291857958 1.35e-08 4.42e-06 5.77e-05 2.44e-05 0.1 13 -388.6269959442980735 -1.51e-08 1.02e-06 8.60e-06 1.23e-06 0.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62699593970672 Eh -10575.07819 eV Components: Nuclear Repulsion : 483.14152910365226 Eh 13146.94938 eV Electronic Energy : -871.76852504335898 Eh -23722.02757 eV One Electron Energy: -1480.47306371347577 Eh -40285.72015 eV Two Electron Energy: 608.70453867011679 Eh 16563.69258 eV Virial components: Potential Energy : -772.49620772001981 Eh -21020.69048 eV Kinetic Energy : 383.86921178031315 Eh 10445.61230 eV Virial Ratio : 2.01239428433796 DFT components: N(Alpha) : 36.999969646547 electrons N(Beta) : 36.999969646547 electrons N(Total) : 73.999939293095 electrons E(X) : -56.312859193201 Eh E(C) : -2.425910485585 Eh E(XC) : -58.738769678785 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.5112e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.6008e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0212e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.0164e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2278e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.1821e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022907424 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.649903363606 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000004881 -0.000205348 0.000333880 2 C : -0.000045939 -0.000141282 -0.000140065 3 C : -0.000221592 -0.000093000 -0.000240983 4 C : -0.000350046 0.000014074 0.000031544 5 C : -0.000313414 0.000059277 -0.000046764 6 C : -0.000311327 0.000085154 0.000108800 7 C : 0.000126136 0.000183623 -0.000331539 8 C : 0.000361281 0.000075423 -0.000221402 9 C : 0.000399772 0.000032563 0.000148249 10 C : 0.000238743 -0.000094698 0.000443298 11 H : -0.000004344 -0.000072948 0.000127116 12 H : -0.000031178 -0.000083309 -0.000057635 13 H : -0.000059789 -0.000021410 -0.000088327 14 H : -0.000094661 0.000016804 0.000037825 15 H : -0.000072079 0.000013843 -0.000015721 16 H : -0.000057312 0.000015671 0.000010800 17 H : -0.000071481 0.000020905 0.000028383 18 H : 0.000033407 0.000053274 -0.000130910 19 H : 0.000039394 0.000102833 -0.000070626 20 H : 0.000090847 0.000049608 -0.000065401 21 H : 0.000105315 -0.000008388 -0.000080549 22 H : 0.000100383 0.000035876 0.000053864 23 H : 0.000109675 -0.000019820 0.000038867 24 H : 0.000033088 -0.000018725 0.000127299 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0012777053 RMS gradient ... 0.0001505790 MAX gradient ... 0.0004432975 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000860988 -0.000658107 0.002793465 2 C : -0.000880244 0.002282554 -0.001194786 3 C : 0.002124894 -0.002746548 -0.002251448 4 C : -0.004712227 0.000581972 -0.000131845 5 C : 0.003802014 -0.000801590 0.001156711 6 C : -0.001252802 0.000296953 0.000070574 7 C : 0.001804872 -0.003135486 0.002145041 8 C : -0.002649569 -0.000275647 -0.004476954 9 C : 0.001233208 0.000300186 0.002607794 10 C : -0.000108890 0.000122137 0.000196288 11 H : -0.000225137 0.000820612 0.000254504 12 H : -0.000167842 0.000264249 -0.000796805 13 H : 0.000312968 0.000266770 -0.000124898 14 H : -0.000485349 0.000140435 0.000879372 15 H : 0.000067872 -0.000036975 -0.000550492 16 H : -0.000590257 0.000183965 0.000398439 17 H : -0.000331687 0.000132952 0.000424534 18 H : 0.000808073 0.001922490 -0.000514379 19 H : -0.001022234 0.000498876 -0.001499581 20 H : -0.000525959 0.000454780 0.000339195 21 H : 0.001454168 0.000548971 -0.000179408 22 H : 0.001153754 -0.001408001 0.000406052 23 H : -0.000548877 -0.000402403 -0.000223242 24 H : -0.000121738 0.000646855 0.000271868 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0002238840 -0.0005761370 0.0001886532 Norm of the Cartesian gradient ... 0.0121275818 RMS gradient ... 0.0014292492 MAX gradient ... 0.0047122267 ------- TIMINGS ------- Total SCF gradient time .... 1.126 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.054 sec ( 4.8%) RI-J Coulomb gradient .... 0.220 sec ( 19.6%) XC gradient .... 0.813 sec ( 72.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 24 Number of internal coordinates .... 115 Current Energy .... -388.649903364 Eh Current gradient norm .... 0.012127582 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.891545995 Lowest eigenvalues of augmented Hessian: -0.001698969 0.005289488 0.013829962 0.016861665 0.020657255 Length of the computed step .... 0.508027822 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.002863 iter: 5 x= -0.001604 g= 195.641078 f(x)= 0.222434 iter: 10 x= -0.002420 g= 64.056380 f(x)= 0.000000 The output lambda is .... -0.002420 (11 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0419627164 Transforming coordinates: Iter 0: RMS(Cart)= 0.1154715869 RMS(Int)= 1.1627430835 Iter 5: RMS(Cart)= 0.0000010145 RMS(Int)= 0.0000006595 done Storing new coordinates .... done The predicted energy change is .... -0.001012088 Previously predicted energy change .... -0.001214100 Actually observed energy change .... -0.001559334 Ratio of predicted to observed change .... 1.284354246 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0015593343 0.0000050000 NO RMS gradient 0.0009018297 0.0001000000 NO MAX gradient 0.0041406960 0.0003000000 NO RMS step 0.0419627164 0.0020000000 NO MAX step 0.1076077670 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0075 Max(Angles) 1.30 Max(Dihed) 6.17 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) 1.5161 0.003285 -0.0046 1.5116 2. B(C 2,C 1) 1.5051 0.000648 -0.0001 1.5050 3. B(C 3,C 2) 1.3597 0.004141 -0.0036 1.3561 4. B(C 4,C 3) 1.4506 -0.002060 0.0020 1.4526 5. B(C 5,C 4) 1.3551 0.002333 -0.0027 1.3525 6. B(C 6,C 1) 1.5474 0.000725 -0.0075 1.5400 7. B(C 7,C 6) 1.5295 -0.000698 -0.0012 1.5283 8. B(C 8,C 7) 1.5522 0.003373 -0.0066 1.5456 9. B(C 9,C 8) 1.5053 0.000428 -0.0014 1.5040 10. B(C 9,C 0) 1.3484 0.000361 -0.0013 1.3470 11. B(H 10,C 0) 1.1023 0.000080 -0.0001 1.1022 12. B(H 11,C 1) 1.1208 0.000100 0.0007 1.1215 13. B(H 12,C 2) 1.1067 0.000044 -0.0001 1.1066 14. B(H 13,C 3) 1.1057 0.000776 -0.0015 1.1043 15. B(H 14,C 4) 1.1067 0.000524 -0.0009 1.1058 16. B(H 15,C 5) 1.1009 0.000447 -0.0009 1.1000 17. B(H 16,C 5) 1.1035 0.000384 -0.0006 1.1029 18. B(H 17,C 6) 1.1117 0.000517 -0.0005 1.1112 19. B(H 18,C 6) 1.1125 0.000113 0.0007 1.1132 20. B(H 19,C 7) 1.1094 -0.000113 0.0003 1.1097 21. B(H 20,C 7) 1.1112 -0.000035 -0.0000 1.1112 22. B(H 21,C 8) 1.1130 -0.000534 0.0014 1.1143 23. B(H 22,C 8) 1.1134 -0.000132 0.0001 1.1135 24. B(H 23,C 9) 1.1042 0.000180 -0.0002 1.1040 25. A(C 1,C 0,H 10) 118.08 -0.000033 -1.30 116.79 26. A(C 1,C 0,C 9) 122.54 0.000244 0.73 123.28 27. A(C 9,C 0,H 10) 119.37 -0.000210 0.57 119.94 28. A(C 0,C 1,H 11) 108.07 0.000602 0.06 108.13 29. A(C 0,C 1,C 2) 115.78 0.000281 -0.53 115.25 30. A(C 2,C 1,C 6) 111.86 0.001384 -0.47 111.39 31. A(C 6,C 1,H 11) 105.94 -0.000557 0.60 106.53 32. A(C 2,C 1,H 11) 105.29 -0.001126 -0.63 104.67 33. A(C 0,C 1,C 6) 109.30 -0.000693 1.00 110.30 34. A(C 3,C 2,H 12) 117.63 -0.000405 0.30 117.93 35. A(C 1,C 2,H 12) 114.35 -0.000954 -0.00 114.35 36. A(C 1,C 2,C 3) 128.00 0.001361 -0.29 127.71 37. A(C 2,C 3,C 4) 123.85 0.000235 -0.00 123.85 38. A(C 4,C 3,H 13) 116.26 -0.000799 0.33 116.59 39. A(C 2,C 3,H 13) 119.89 0.000564 -0.33 119.55 40. A(C 5,C 4,H 14) 118.83 -0.000352 -0.28 118.55 41. A(C 3,C 4,H 14) 116.01 -0.000699 0.19 116.20 42. A(C 3,C 4,C 5) 125.16 0.001051 0.09 125.25 43. A(H 15,C 5,H 16) 116.80 -0.000691 -0.45 116.34 44. A(C 4,C 5,H 16) 121.30 0.000154 0.31 121.62 45. A(C 4,C 5,H 15) 121.90 0.000537 0.14 122.04 46. A(C 1,C 6,C 7) 111.76 0.000532 0.50 112.26 47. A(C 7,C 6,H 18) 110.88 0.001742 -0.59 110.29 48. A(C 1,C 6,H 18) 107.94 -0.000699 0.37 108.30 49. A(C 7,C 6,H 17) 109.74 -0.001141 0.19 109.93 50. A(C 1,C 6,H 17) 110.97 0.001157 -0.15 110.82 51. A(H 17,C 6,H 18) 105.35 -0.001672 -0.48 104.87 52. A(C 6,C 7,H 19) 109.49 -0.000210 -0.03 109.46 53. A(C 8,C 7,H 20) 109.33 -0.000065 -0.27 109.07 54. A(C 6,C 7,H 20) 109.32 0.000393 0.51 109.84 55. A(C 8,C 7,H 19) 109.55 -0.000220 -0.22 109.33 56. A(C 6,C 7,C 8) 113.12 0.000387 -0.30 112.83 57. A(H 19,C 7,H 20) 105.76 -0.000333 0.32 106.08 58. A(H 21,C 8,H 22) 103.94 0.000426 0.10 104.04 59. A(C 7,C 8,C 9) 113.96 -0.000518 -0.31 113.66 60. A(C 9,C 8,H 22) 108.36 -0.000540 -0.02 108.34 61. A(C 7,C 8,H 22) 109.37 0.000157 0.06 109.43 62. A(C 9,C 8,H 21) 109.15 -0.000271 0.26 109.41 63. A(C 7,C 8,H 21) 111.54 0.000797 -0.09 111.45 64. A(C 0,C 9,C 8) 124.34 0.000226 0.16 124.50 65. A(C 8,C 9,H 23) 116.60 -0.000124 0.05 116.66 66. A(C 0,C 9,H 23) 119.05 -0.000101 -0.22 118.83 67. D(C 6,C 1,C 0,H 10) 153.69 -0.000002 5.55 159.25 68. D(C 6,C 1,C 0,C 9) -26.15 -0.000102 4.80 -21.35 69. D(C 2,C 1,C 0,H 10) 26.30 -0.001525 5.68 31.98 70. D(H 11,C 1,C 0,C 9) 88.70 -0.000798 6.05 94.75 71. D(C 2,C 1,C 0,C 9) -153.54 -0.001624 4.93 -148.61 72. D(C 3,C 2,C 1,C 6) -117.02 -0.000712 2.80 -114.22 73. D(C 3,C 2,C 1,C 0) 9.08 -0.000210 3.44 12.52 74. D(H 12,C 2,C 1,C 6) 61.33 -0.000660 2.63 63.96 75. D(C 3,C 2,C 1,H 11) 128.37 -0.000087 2.73 131.10 76. D(H 12,C 2,C 1,C 0) -172.56 -0.000159 3.26 -169.30 77. D(H 13,C 3,C 2,H 12) -178.75 -0.000084 0.36 -178.40 78. D(H 13,C 3,C 2,C 1) -0.44 -0.000037 0.18 -0.27 79. D(C 4,C 3,C 2,H 12) 0.92 -0.000091 0.32 1.24 80. D(C 4,C 3,C 2,C 1) 179.23 -0.000045 0.14 179.37 81. D(C 5,C 4,C 3,C 2) -179.76 0.000007 0.04 -179.72 82. D(H 14,C 4,C 3,H 13) 179.80 -0.000019 0.04 179.85 83. D(H 14,C 4,C 3,C 2) 0.12 -0.000015 0.07 0.20 84. D(C 5,C 4,C 3,H 13) -0.08 0.000004 0.01 -0.07 85. D(H 16,C 5,C 4,H 14) -179.97 0.000022 -0.05 -180.02 86. D(H 16,C 5,C 4,C 3) -0.09 -0.000002 -0.02 -0.10 87. D(H 15,C 5,C 4,H 14) -0.05 0.000007 -0.05 -0.09 88. D(H 15,C 5,C 4,C 3) 179.83 -0.000017 -0.01 179.82 89. D(H 17,C 6,C 1,H 11) 60.10 -0.000339 -3.86 56.24 90. D(H 17,C 6,C 1,C 2) -54.11 0.000628 -3.20 -57.32 91. D(H 17,C 6,C 1,C 0) 176.32 -0.000273 -3.02 173.30 92. D(C 7,C 6,C 1,H 11) -62.75 -0.000081 -4.45 -67.20 93. D(C 7,C 6,C 1,C 2) -176.97 0.000886 -3.79 -180.76 94. D(C 7,C 6,C 1,C 0) 53.46 -0.000014 -3.60 49.86 95. D(C 8,C 7,C 6,H 18) 65.91 0.000745 -1.48 64.43 96. D(C 8,C 7,C 6,H 17) -178.11 -0.000958 -2.24 -180.34 97. D(C 8,C 7,C 6,C 1) -54.56 0.000076 -1.95 -56.51 98. D(H 19,C 7,C 6,H 18) -56.57 0.000914 -0.97 -57.53 99. D(H 19,C 7,C 6,H 17) 59.41 -0.000789 -1.72 57.69 100. D(H 19,C 7,C 6,C 1) -177.04 0.000245 -1.44 -178.48 101. D(H 21,C 8,C 7,H 20) 139.42 -0.001193 5.71 145.13 102. D(H 21,C 8,C 7,H 19) 23.95 -0.000635 5.57 29.52 103. D(H 21,C 8,C 7,C 6) -98.50 -0.000472 5.99 -92.51 104. D(C 9,C 8,C 7,H 20) -96.43 -0.001318 5.75 -90.68 105. D(C 9,C 8,C 7,H 19) 148.10 -0.000760 5.61 153.71 106. D(C 9,C 8,C 7,C 6) 25.65 -0.000597 6.03 31.68 107. D(H 23,C 9,C 8,H 21) -52.61 0.000922 -6.17 -58.78 108. D(H 23,C 9,C 8,C 7) -178.04 0.000467 -6.02 -184.06 109. D(C 0,C 9,C 8,H 22) -119.21 0.000941 -5.32 -124.53 110. D(C 0,C 9,C 8,H 21) 128.21 0.000856 -5.56 122.65 111. D(C 0,C 9,C 8,C 7) 2.78 0.000401 -5.42 -2.64 112. D(H 23,C 9,C 0,H 10) -1.03 0.000007 -0.54 -1.57 113. D(H 23,C 9,C 0,C 1) 178.81 0.000108 0.22 179.03 114. D(C 8,C 9,C 0,H 10) 178.13 0.000074 -1.15 176.98 115. D(C 8,C 9,C 0,C 1) -2.03 0.000175 -0.39 -2.42 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.448 %) Internal coordinates : 0.000 s ( 0.572 %) B/P matrices and projection : 0.001 s (30.000 %) Hessian update/contruction : 0.000 s ( 7.065 %) Making the step : 0.002 s (47.512 %) Converting the step to Cartesian: 0.000 s ( 3.010 %) Storing new data : 0.000 s ( 0.647 %) Checking convergence : 0.000 s ( 0.771 %) Final printing : 0.000 s ( 9.925 %) Total time : 0.004 s Time for energy+gradient : 6.416 s Time for complete geometry iter : 6.936 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.651332 -0.915200 0.969624 C 0.308189 -0.713669 -0.488668 C -1.134923 -0.394656 -0.772900 C -2.096956 -0.042215 0.115461 C -3.468308 0.261699 -0.254896 C -4.448030 0.620808 0.605565 C 1.250868 0.329497 -1.116669 C 2.719813 0.029257 -0.820686 C 3.012145 -0.072495 0.693535 C 1.853608 -0.604220 1.491659 H -0.133921 -1.346965 1.611368 H 0.496353 -1.678994 -1.027711 H -1.408106 -0.433086 -1.844542 H -1.847040 0.030639 1.188610 H -3.710792 0.189286 -1.331393 H -5.470629 0.842414 0.266055 H -4.262368 0.708298 1.689172 H 1.090165 0.399187 -2.213964 H 0.974573 1.333466 -0.722940 H 3.357148 0.820455 -1.267019 H 3.018518 -0.920892 -1.313434 H 3.334908 0.907563 1.114317 H 3.888270 -0.739481 0.859064 H 2.025179 -0.764789 2.570391 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.230839 -1.729477 1.832323 1 C 6.0000 0 12.011 0.582392 -1.348638 -0.923448 2 C 6.0000 0 12.011 -2.144695 -0.745793 -1.460570 3 C 6.0000 0 12.011 -3.962672 -0.079775 0.218189 4 C 6.0000 0 12.011 -6.554152 0.494540 -0.481684 5 C 6.0000 0 12.011 -8.405558 1.173156 1.144352 6 C 6.0000 0 12.011 2.363798 0.622659 -2.110199 7 C 6.0000 0 12.011 5.139702 0.055289 -1.550872 8 C 6.0000 0 12.011 5.692130 -0.136996 1.310590 9 C 6.0000 0 12.011 3.502811 -1.141811 2.818827 10 H 1.0000 0 1.008 -0.253073 -2.545395 3.045045 11 H 1.0000 0 1.008 0.937972 -3.172839 -1.942092 12 H 1.0000 0 1.008 -2.660935 -0.818413 -3.485680 13 H 1.0000 0 1.008 -3.490400 0.057900 2.246148 14 H 1.0000 0 1.008 -7.012380 0.357699 -2.515969 15 H 1.0000 0 1.008 -10.337991 1.591931 0.502772 16 H 1.0000 0 1.008 -8.054708 1.338490 3.192072 17 H 1.0000 0 1.008 2.060113 0.754353 -4.183786 18 H 1.0000 0 1.008 1.841676 2.519886 -1.366158 19 H 1.0000 0 1.008 6.344090 1.550435 -2.394320 20 H 1.0000 0 1.008 5.704173 -1.740234 -2.482031 21 H 1.0000 0 1.008 6.302063 1.715045 2.105753 22 H 1.0000 0 1.008 7.347765 -1.397416 1.623396 23 H 1.0000 0 1.008 3.827034 -1.445241 4.857334 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.511613589185 0.00000000 0.00000000 C 2 1 0 1.505034962228 115.34810980 0.00000000 C 3 2 1 1.356062855722 127.70615070 12.46228969 C 4 3 2 1.452630050180 123.85472628 179.37010500 C 5 4 3 1.352482036968 125.25402706 180.27717860 C 2 1 3 1.539878124240 110.16890382 127.29365448 C 7 2 1 1.528250351558 112.10764918 49.82952545 C 8 7 2 1.545534234213 112.61214639 303.58235924 C 1 2 3 1.347106715008 123.07080951 211.40005034 H 1 2 3 1.102215639037 116.88449909 31.97932322 H 2 1 3 1.121528600221 108.10983135 243.32426526 H 3 2 1 1.106581207837 114.34589737 190.64574312 H 4 3 2 1.104271648592 119.55316336 359.73090640 H 5 4 3 1.105842789360 116.19942008 0.19711350 H 6 5 4 1.100038982062 122.04107326 179.82422413 H 6 5 4 1.102872968566 121.61522293 359.89494785 H 7 2 1 1.111187827882 110.89629510 173.25775861 H 7 2 1 1.113246016518 108.34649559 287.85325274 H 8 7 2 1.109685472138 109.51644028 181.60212484 H 8 7 2 1.111220064399 109.90605485 65.44724497 H 9 8 7 1.114336906768 111.52082108 267.48351471 H 9 8 7 1.113491993953 109.50614400 152.86587831 H 10 1 2 1.104029010777 118.93165715 179.03148584 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.856535703874 0.00000000 0.00000000 C 2 1 0 2.844103900587 115.34810980 0.00000000 C 3 2 1 2.562587417699 127.70615070 12.46228969 C 4 3 2 2.745072968745 123.85472628 179.37010500 C 5 4 3 2.555820650918 125.25402706 180.27717860 C 2 1 3 2.909947934431 110.16890382 127.29365448 C 7 2 1 2.887974628513 112.10764918 49.82952545 C 8 7 2 2.920636433262 112.61214639 303.58235924 C 1 2 3 2.545662764532 123.07080951 211.40005034 H 1 2 3 2.082885698305 116.88449909 31.97932322 H 2 1 3 2.119381905778 108.10983135 243.32426526 H 3 2 1 2.091135427757 114.34589737 190.64574312 H 4 3 2 2.086770993293 119.55316336 359.73090640 H 5 4 3 2.089740019061 116.19942008 0.19711350 H 6 5 4 2.078772412734 122.04107326 179.82422413 H 6 5 4 2.084127871095 121.61522293 359.89494785 H 7 2 1 2.099840678043 110.89629510 173.25775861 H 7 2 1 2.103730090898 108.34649559 287.85325274 H 8 7 2 2.097001637131 109.51644028 181.60212484 H 8 7 2 2.099901596232 109.90605485 65.44724497 H 9 8 7 2.105791574713 111.52082108 267.48351471 H 9 8 7 2.104194920885 109.50614400 152.86587831 H 10 1 2 2.086312474272 118.93165715 179.03148584 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4590 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11453 la=0 lb=0: 1528 shell pairs la=1 lb=0: 1726 shell pairs la=1 lb=1: 514 shell pairs la=2 lb=0: 496 shell pairs la=2 lb=1: 282 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.48 MB left = 4086.52 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 484.396155889865 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.098e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104787 Total number of batches ... 1649 Average number of points per batch ... 63 Average number of grid points per atom ... 4366 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6169119382984150 0.00e+00 1.11e-03 1.04e-02 4.05e-02 0.700 0.2 2 -388.6200094915148497 -3.10e-03 1.04e-03 9.48e-03 3.14e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -388.6224189280583801 -2.41e-03 8.22e-04 7.14e-03 2.28e-02 0.700 0.2 4 -388.6241350712720646 -1.72e-03 2.04e-03 1.71e-02 1.62e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6281560499182319 -4.02e-03 8.79e-05 7.18e-04 4.28e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -388.6281590979113503 -3.05e-06 7.72e-05 6.87e-04 2.00e-04 0.2 7 -388.6281598259303678 -7.28e-07 3.60e-05 3.41e-04 6.94e-05 0.2 8 -388.6281596342838043 1.92e-07 2.71e-05 2.38e-04 1.41e-04 0.2 9 -388.6281599126339756 -2.78e-07 1.90e-05 1.12e-04 3.54e-05 0.2 10 -388.6281598652477101 4.74e-08 1.22e-05 1.01e-04 4.91e-05 0.2 11 -388.6281599338214505 -6.86e-08 8.08e-06 1.01e-04 1.46e-05 0.2 12 -388.6281599223651142 1.15e-08 5.72e-06 6.06e-05 2.14e-05 0.2 13 -388.6281599396956494 -1.73e-08 1.09e-06 8.83e-06 1.24e-06 0.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62815993446605 Eh -10575.10986 eV Components: Nuclear Repulsion : 484.39615588986481 Eh 13181.08952 eV Electronic Energy : -873.02431582433087 Eh -23756.19938 eV One Electron Energy: -1482.97684473917548 Eh -40353.85150 eV Two Electron Energy: 609.95252891484461 Eh 16597.65212 eV Virial components: Potential Energy : -772.54421843372552 Eh -21021.99692 eV Kinetic Energy : 383.91605849925952 Eh 10446.88706 eV Virial Ratio : 2.01227378050719 DFT components: N(Alpha) : 36.999984437775 electrons N(Beta) : 36.999984437775 electrons N(Total) : 73.999968875550 electrons E(X) : -56.324080751246 Eh E(C) : -2.426804812829 Eh E(XC) : -58.750885564075 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.7331e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8326e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0909e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.2809e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2411e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.5905e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022978730 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.651138664099 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000002813 -0.000235699 0.000319613 2 C : -0.000045174 -0.000153962 -0.000150428 3 C : -0.000225284 -0.000097497 -0.000246897 4 C : -0.000358129 0.000022067 0.000032588 5 C : -0.000317417 0.000065605 -0.000041311 6 C : -0.000308739 0.000093986 0.000113924 7 C : 0.000132349 0.000176496 -0.000337292 8 C : 0.000366851 0.000083343 -0.000212052 9 C : 0.000395180 0.000060622 0.000159809 10 C : 0.000244670 -0.000101471 0.000445366 11 H : -0.000005296 -0.000086226 0.000120543 12 H : -0.000030345 -0.000086479 -0.000061762 13 H : -0.000060828 -0.000022343 -0.000089148 14 H : -0.000097340 0.000019860 0.000039245 15 H : -0.000072631 0.000014940 -0.000014367 16 H : -0.000056586 0.000016959 0.000011902 17 H : -0.000070514 0.000023037 0.000029783 18 H : 0.000034828 0.000050496 -0.000133323 19 H : 0.000041522 0.000100838 -0.000074086 20 H : 0.000091328 0.000050509 -0.000063819 21 H : 0.000106954 -0.000006241 -0.000075395 22 H : 0.000097249 0.000044090 0.000057137 23 H : 0.000107389 -0.000010545 0.000041922 24 H : 0.000032774 -0.000022382 0.000128047 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0012939852 RMS gradient ... 0.0001524976 MAX gradient ... 0.0004453662 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002112328 -0.000090170 0.002622205 2 C : 0.001099953 0.004340396 0.000525285 3 C : 0.000509022 -0.001929674 0.000213954 4 C : -0.001178674 -0.000189959 -0.000695262 5 C : 0.001423458 -0.000373995 0.001531193 6 C : 0.000560947 -0.000392128 -0.002021821 7 C : 0.000171621 -0.005620799 0.003737902 8 C : -0.003373648 -0.001407802 -0.003775802 9 C : 0.000036273 0.000531250 0.001483403 10 C : -0.000570446 0.000646917 -0.001442999 11 H : -0.000573773 0.000240142 -0.001029846 12 H : -0.001214621 -0.000025601 -0.001309768 13 H : 0.000551830 0.000195354 -0.000103817 14 H : -0.000220445 0.000199314 -0.000281793 15 H : -0.000370064 0.000118545 0.000126072 16 H : -0.000038787 0.000165923 0.001046164 17 H : -0.000948342 0.000238794 0.000051277 18 H : 0.000627502 0.002098787 -0.000113609 19 H : -0.000733608 0.000904659 -0.001980639 20 H : -0.000519910 0.000863449 0.000682388 21 H : 0.001794183 0.000554770 0.000365279 22 H : 0.001459894 -0.000821056 0.000511197 23 H : -0.000369435 -0.000683365 -0.000208641 24 H : -0.000235260 0.000436251 0.000067676 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001720626 -0.0005674798 0.0002097597 Norm of the Cartesian gradient ... 0.0123209735 RMS gradient ... 0.0014520407 MAX gradient ... 0.0056207992 ------- TIMINGS ------- Total SCF gradient time .... 1.000 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.048 sec ( 4.8%) RI-J Coulomb gradient .... 0.224 sec ( 22.4%) XC gradient .... 0.683 sec ( 68.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 24 Number of internal coordinates .... 115 Current Energy .... -388.651138664 Eh Current gradient norm .... 0.012320973 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.874893047 Lowest eigenvalues of augmented Hessian: -0.001547699 0.003639686 0.013829944 0.017002015 0.021294408 Length of the computed step .... 0.553571863 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.001436 iter: 5 x= -0.002218 g= 154.912905 f(x)= 0.107387 iter: 10 x= -0.002477 g= 81.256641 f(x)= 0.000000 The output lambda is .... -0.002477 (10 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0419627164 Transforming coordinates: Iter 0: RMS(Cart)= 0.1161186582 RMS(Int)= 0.5836390190 Iter 5: RMS(Cart)= 0.0000012761 RMS(Int)= 0.0000008733 done Storing new coordinates .... done The predicted energy change is .... -0.000908927 Previously predicted energy change .... -0.001012088 Actually observed energy change .... -0.001235300 Ratio of predicted to observed change .... 1.220546076 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0012353005 0.0000050000 NO RMS gradient 0.0007520000 0.0001000000 NO MAX gradient 0.0024012277 0.0003000000 NO RMS step 0.0419627164 0.0020000000 NO MAX step 0.1227971560 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0081 Max(Angles) 0.70 Max(Dihed) 7.04 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) 1.5116 0.000820 -0.0042 1.5074 2. B(C 2,C 1) 1.5050 -0.000674 0.0006 1.5056 3. B(C 3,C 2) 1.3561 0.000351 -0.0032 1.3528 4. B(C 4,C 3) 1.4526 -0.000839 0.0025 1.4551 5. B(C 5,C 4) 1.3525 -0.000264 -0.0019 1.3506 6. B(C 6,C 1) 1.5399 -0.002401 -0.0008 1.5391 7. B(C 7,C 6) 1.5283 -0.001312 0.0009 1.5292 8. B(C 8,C 7) 1.5455 0.001468 -0.0081 1.5375 9. B(C 9,C 8) 1.5040 -0.000562 -0.0004 1.5035 10. B(C 9,C 0) 1.3471 -0.000991 -0.0001 1.3470 11. B(H 10,C 0) 1.1022 -0.000286 0.0002 1.1024 12. B(H 11,C 1) 1.1215 0.000448 -0.0005 1.1211 13. B(H 12,C 2) 1.1066 -0.000043 -0.0001 1.1064 14. B(H 13,C 3) 1.1043 -0.000308 -0.0009 1.1034 15. B(H 14,C 4) 1.1058 -0.000054 -0.0008 1.1051 16. B(H 15,C 5) 1.1000 -0.000256 -0.0005 1.0995 17. B(H 16,C 5) 1.1029 -0.000083 -0.0005 1.1024 18. B(H 17,C 6) 1.1112 0.000154 -0.0009 1.1103 19. B(H 18,C 6) 1.1132 0.000298 -0.0000 1.1132 20. B(H 19,C 7) 1.1097 0.000043 0.0002 1.1099 21. B(H 20,C 7) 1.1112 -0.000152 0.0003 1.1115 22. B(H 21,C 8) 1.1143 -0.000110 0.0013 1.1157 23. B(H 22,C 8) 1.1135 0.000090 0.0000 1.1135 24. B(H 23,C 9) 1.1040 -0.000036 -0.0002 1.1038 25. A(C 1,C 0,H 10) 116.88 -0.001337 -0.64 116.24 26. A(C 1,C 0,C 9) 123.07 0.000277 0.42 123.49 27. A(C 9,C 0,H 10) 120.04 0.001058 0.21 120.26 28. A(C 0,C 1,H 11) 108.11 0.000772 -0.20 107.91 29. A(C 0,C 1,C 2) 115.35 0.000538 -0.64 114.71 30. A(C 2,C 1,C 6) 111.49 0.000954 -0.70 110.80 31. A(C 6,C 1,H 11) 106.52 -0.000180 0.60 107.12 32. A(C 2,C 1,H 11) 104.63 -0.001755 0.28 104.91 33. A(C 0,C 1,C 6) 110.17 -0.000445 0.69 110.86 34. A(C 3,C 2,H 12) 117.92 -0.000337 0.26 118.19 35. A(C 1,C 2,H 12) 114.35 -0.001357 0.28 114.63 36. A(C 1,C 2,C 3) 127.71 0.001697 -0.55 127.15 37. A(C 2,C 3,C 4) 123.85 -0.000105 0.02 123.88 38. A(C 4,C 3,H 13) 116.59 -0.000158 0.27 116.87 39. A(C 2,C 3,H 13) 119.55 0.000264 -0.30 119.25 40. A(C 5,C 4,H 14) 118.55 -0.001060 0.00 118.55 41. A(C 3,C 4,H 14) 116.20 -0.000206 0.17 116.37 42. A(C 3,C 4,C 5) 125.25 0.001266 -0.17 125.08 43. A(H 15,C 5,H 16) 116.34 -0.001395 -0.00 116.34 44. A(C 4,C 5,H 16) 121.62 0.000634 0.07 121.69 45. A(C 4,C 5,H 15) 122.04 0.000761 -0.07 121.97 46. A(C 1,C 6,C 7) 112.11 0.000641 -0.08 112.03 47. A(C 7,C 6,H 18) 110.32 0.001511 -0.65 109.67 48. A(C 1,C 6,H 18) 108.35 -0.000280 0.19 108.54 49. A(C 7,C 6,H 17) 110.03 -0.000984 0.57 110.61 50. A(C 1,C 6,H 17) 110.90 0.000963 -0.57 110.33 51. A(H 17,C 6,H 18) 104.88 -0.001984 0.44 105.32 52. A(C 6,C 7,H 19) 109.52 -0.000194 0.23 109.75 53. A(C 8,C 7,H 20) 109.11 -0.000779 -0.04 109.07 54. A(C 6,C 7,H 20) 109.91 0.001010 -0.01 109.90 55. A(C 8,C 7,H 19) 109.41 -0.000425 0.17 109.58 56. A(C 6,C 7,C 8) 112.61 0.000355 -0.66 111.95 57. A(H 19,C 7,H 20) 106.08 0.000005 0.35 106.42 58. A(H 21,C 8,H 22) 104.05 0.000543 -0.01 104.04 59. A(C 7,C 8,C 9) 113.42 -0.001022 -0.36 113.07 60. A(C 9,C 8,H 22) 108.39 -0.000633 0.31 108.70 61. A(C 7,C 8,H 22) 109.51 0.000184 0.26 109.76 62. A(C 9,C 8,H 21) 109.49 -0.000009 0.17 109.66 63. A(C 7,C 8,H 21) 111.52 0.001028 -0.34 111.18 64. A(C 0,C 9,C 8) 124.30 0.000375 -0.10 124.19 65. A(C 8,C 9,H 23) 116.76 -0.000099 0.13 116.89 66. A(C 0,C 9,H 23) 118.93 -0.000276 -0.04 118.89 67. D(C 6,C 1,C 0,H 10) 159.27 0.000303 4.31 163.58 68. D(C 6,C 1,C 0,C 9) -21.31 0.000013 4.07 -17.23 69. D(C 2,C 1,C 0,H 10) 31.98 -0.001066 5.11 37.09 70. D(H 11,C 1,C 0,C 9) 94.72 -0.000005 5.07 99.80 71. D(C 2,C 1,C 0,C 9) -148.60 -0.001357 4.88 -143.72 72. D(C 3,C 2,C 1,C 6) -114.16 -0.000670 2.85 -111.31 73. D(C 3,C 2,C 1,C 0) 12.46 0.000008 2.73 15.19 74. D(H 12,C 2,C 1,C 6) 64.02 -0.000552 2.57 66.59 75. D(C 3,C 2,C 1,H 11) 131.09 0.000066 2.33 133.42 76. D(H 12,C 2,C 1,C 0) -169.35 0.000126 2.46 -166.90 77. D(H 13,C 3,C 2,H 12) -178.40 0.000099 0.07 -178.32 78. D(H 13,C 3,C 2,C 1) -0.27 0.000206 -0.21 -0.48 79. D(C 4,C 3,C 2,H 12) 1.24 0.000089 0.07 1.31 80. D(C 4,C 3,C 2,C 1) 179.37 0.000196 -0.21 179.16 81. D(C 5,C 4,C 3,C 2) -179.72 0.000018 -0.01 -179.74 82. D(H 14,C 4,C 3,H 13) 179.85 -0.000017 0.05 179.90 83. D(H 14,C 4,C 3,C 2) 0.20 -0.000009 0.06 0.26 84. D(C 5,C 4,C 3,H 13) -0.07 0.000009 -0.02 -0.09 85. D(H 16,C 5,C 4,H 14) 179.98 0.000003 -0.04 179.94 86. D(H 16,C 5,C 4,C 3) -0.11 -0.000024 0.03 -0.07 87. D(H 15,C 5,C 4,H 14) -0.09 -0.000010 -0.02 -0.12 88. D(H 15,C 5,C 4,C 3) 179.82 -0.000037 0.05 179.88 89. D(H 17,C 6,C 1,H 11) 56.23 -0.000728 -2.94 53.29 90. D(H 17,C 6,C 1,C 2) -57.34 0.000977 -3.26 -60.59 91. D(H 17,C 6,C 1,C 0) 173.26 -0.000145 -2.47 170.78 92. D(C 7,C 6,C 1,H 11) -67.19 -0.000625 -3.29 -70.48 93. D(C 7,C 6,C 1,C 2) 179.23 0.001079 -3.60 175.63 94. D(C 7,C 6,C 1,C 0) 49.83 -0.000043 -2.82 47.01 95. D(C 8,C 7,C 6,H 18) 64.43 0.000957 -2.61 61.82 96. D(C 8,C 7,C 6,H 17) 179.67 -0.001148 -2.04 177.63 97. D(C 8,C 7,C 6,C 1) -56.42 -0.000168 -2.39 -58.81 98. D(H 19,C 7,C 6,H 18) -57.55 0.001397 -2.54 -60.10 99. D(H 19,C 7,C 6,H 17) 57.69 -0.000708 -1.97 55.72 100. D(H 19,C 7,C 6,C 1) -178.40 0.000272 -2.33 -180.73 101. D(H 21,C 8,C 7,H 20) 145.17 -0.001392 7.04 152.20 102. D(H 21,C 8,C 7,H 19) 29.52 -0.000729 6.53 36.05 103. D(H 21,C 8,C 7,C 6) -92.52 -0.000419 6.55 -85.97 104. D(C 9,C 8,C 7,H 20) -90.66 -0.001379 6.72 -83.94 105. D(C 9,C 8,C 7,H 19) 153.70 -0.000716 6.21 159.90 106. D(C 9,C 8,C 7,C 6) 31.66 -0.000406 6.23 37.89 107. D(H 23,C 9,C 8,H 21) -58.78 0.000702 -6.07 -64.85 108. D(H 23,C 9,C 8,C 7) 175.95 0.000112 -5.49 170.46 109. D(C 0,C 9,C 8,H 22) -124.48 0.000992 -5.79 -130.27 110. D(C 0,C 9,C 8,H 21) 122.62 0.000689 -6.02 116.61 111. D(C 0,C 9,C 8,C 7) -2.65 0.000099 -5.43 -8.08 112. D(H 23,C 9,C 0,H 10) -1.57 -0.000203 -0.26 -1.83 113. D(H 23,C 9,C 0,C 1) 179.03 0.000110 0.04 179.07 114. D(C 8,C 9,C 0,H 10) 177.00 -0.000188 -0.31 176.70 115. D(C 8,C 9,C 0,C 1) -2.40 0.000125 -0.00 -2.40 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.476 %) Internal coordinates : 0.000 s ( 0.562 %) B/P matrices and projection : 0.001 s (27.173 %) Hessian update/contruction : 0.000 s ( 6.507 %) Making the step : 0.002 s (51.102 %) Converting the step to Cartesian: 0.000 s ( 2.637 %) Storing new data : 0.000 s ( 0.540 %) Checking convergence : 0.000 s ( 0.713 %) Final printing : 0.000 s (10.268 %) Total time : 0.005 s Time for energy+gradient : 6.553 s Time for complete geometry iter : 7.111 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.648232 -1.006259 0.915862 C 0.312931 -0.764702 -0.534075 C -1.129574 -0.424771 -0.799791 C -2.058825 -0.041429 0.105583 C -3.434792 0.288229 -0.234208 C -4.380223 0.678032 0.648000 C 1.247128 0.297129 -1.141236 C 2.712899 0.033579 -0.794257 C 2.943851 0.011600 0.725362 C 1.815324 -0.636685 1.478020 H -0.117746 -1.526198 1.514379 H 0.491337 -1.719961 -1.093052 H -1.425511 -0.470953 -1.864921 H -1.775136 0.037699 1.168965 H -3.709469 0.207857 -1.301577 H -5.406451 0.917094 0.333872 H -4.163157 0.774530 1.724474 H 1.108189 0.351200 -2.241463 H 0.944433 1.296984 -0.756599 H 3.354872 0.810969 -1.258343 H 3.035745 -0.938798 -1.225176 H 3.120091 1.039236 1.122390 H 3.887338 -0.532828 0.956400 H 1.978513 -0.835645 2.551388 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.224981 -1.901553 1.730728 1 C 6.0000 0 12.011 0.591354 -1.445078 -1.009255 2 C 6.0000 0 12.011 -2.134586 -0.802702 -1.511386 3 C 6.0000 0 12.011 -3.890616 -0.078290 0.199523 4 C 6.0000 0 12.011 -6.490816 0.544675 -0.442589 5 C 6.0000 0 12.011 -8.277423 1.281295 1.224542 6 C 6.0000 0 12.011 2.356731 0.561492 -2.156623 7 C 6.0000 0 12.011 5.126637 0.063454 -1.500928 8 C 6.0000 0 12.011 5.563071 0.021921 1.370736 9 C 6.0000 0 12.011 3.430465 -1.203161 2.793053 10 H 1.0000 0 1.008 -0.222508 -2.884097 2.861761 11 H 1.0000 0 1.008 0.928492 -3.250255 -2.065570 12 H 1.0000 0 1.008 -2.693825 -0.889971 -3.524190 13 H 1.0000 0 1.008 -3.354521 0.071240 2.209025 14 H 1.0000 0 1.008 -7.009881 0.392793 -2.459623 15 H 1.0000 0 1.008 -10.216713 1.733056 0.630926 16 H 1.0000 0 1.008 -7.867226 1.463650 3.258783 17 H 1.0000 0 1.008 2.094174 0.663671 -4.235751 18 H 1.0000 0 1.008 1.784720 2.450944 -1.429765 19 H 1.0000 0 1.008 6.339789 1.532509 -2.377923 20 H 1.0000 0 1.008 5.736726 -1.774070 -2.315248 21 H 1.0000 0 1.008 5.896117 1.963871 2.121010 22 H 1.0000 0 1.008 7.346003 -1.006899 1.807334 23 H 1.0000 0 1.008 3.738848 -1.579140 4.821424 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.507677719010 0.00000000 0.00000000 C 2 1 0 1.505649285070 114.76905032 0.00000000 C 3 2 1 1.352834224615 127.15351235 15.16886289 C 4 3 2 1.455134665009 123.87898903 179.15665140 C 5 4 3 1.350583877175 125.08470679 180.26249000 C 2 1 3 1.539107940853 110.78895442 126.49185010 C 7 2 1 1.529162534540 111.92512435 46.99506870 C 8 7 2 1.537225929166 111.76397360 301.26123814 C 1 2 3 1.347111324734 123.37012978 216.28064612 H 1 2 3 1.102398732620 116.30620455 37.11717198 H 2 1 3 1.121072707836 107.91476598 243.48408208 H 3 2 1 1.106441906637 114.62746594 193.07723943 H 4 3 2 1.103414556478 119.25395216 359.52219076 H 5 4 3 1.105071428865 116.36608651 0.25616334 H 6 5 4 1.099531978799 121.97059292 179.87811312 H 6 5 4 1.102372927589 121.68734541 359.92967914 H 7 2 1 1.110282776297 110.39918695 170.76740767 H 7 2 1 1.113229939576 108.55994375 285.77099251 H 8 7 2 1.109882781660 109.80617287 179.33329988 H 8 7 2 1.111501851980 109.95145675 62.56859314 H 9 8 7 1.115673304242 111.24469417 274.03678368 H 9 8 7 1.113529720403 109.83985929 159.38803713 H 10 1 2 1.103782038950 118.97611238 179.06148995 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.849097987143 0.00000000 0.00000000 C 2 1 0 2.845264802516 114.76905032 0.00000000 C 3 2 1 2.556486189118 127.15351235 15.16886289 C 4 3 2 2.749806004841 123.87898903 179.15665140 C 5 4 3 2.552233648751 125.08470679 180.26249000 C 2 1 3 2.908492498756 110.78895442 126.49185010 C 7 2 1 2.889698404534 111.92512435 46.99506870 C 8 7 2 2.904936012087 111.76397360 301.26123814 C 1 2 3 2.545671475651 123.37012978 216.28064612 H 1 2 3 2.083231695033 116.30620455 37.11717198 H 2 1 3 2.118520394023 107.91476598 243.48408208 H 3 2 1 2.090872186638 114.62746594 193.07723943 H 4 3 2 2.085151323925 119.25395216 359.52219076 H 5 4 3 2.088282358977 116.36608651 0.25616334 H 6 5 4 2.077814315418 121.97059292 179.87811312 H 6 5 4 2.083182930593 121.68734541 359.92967914 H 7 2 1 2.098130378412 110.39918695 170.76740767 H 7 2 1 2.103699709881 108.55994375 285.77099251 H 8 7 2 2.097374498091 109.80617287 179.33329988 H 8 7 2 2.100434097588 109.95145675 62.56859314 H 9 8 7 2.108316999944 111.24469417 274.03678368 H 9 8 7 2.104266213543 109.83985929 159.38803713 H 10 1 2 2.085845765158 118.97611238 179.06148995 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4608 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11520 la=0 lb=0: 1540 shell pairs la=1 lb=0: 1729 shell pairs la=1 lb=1: 513 shell pairs la=2 lb=0: 499 shell pairs la=2 lb=1: 283 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.51 MB left = 4086.49 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.854813531273 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.242e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104771 Total number of batches ... 1649 Average number of points per batch ... 63 Average number of grid points per atom ... 4365 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6182942206187931 0.00e+00 1.07e-03 1.11e-02 4.11e-02 0.700 0.2 2 -388.6212709258016389 -2.98e-03 1.01e-03 1.01e-02 3.19e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -388.6235784924337509 -2.31e-03 7.92e-04 7.61e-03 2.31e-02 0.700 0.2 4 -388.6252201204496828 -1.64e-03 1.96e-03 1.82e-02 1.65e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6290649947782754 -3.84e-03 8.30e-05 6.39e-04 4.14e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -388.6290675713148062 -2.58e-06 7.19e-05 6.10e-04 1.74e-04 0.2 7 -388.6290681932103439 -6.22e-07 3.10e-05 2.63e-04 5.09e-05 0.1 8 -388.6290680569865685 1.36e-07 2.28e-05 1.87e-04 1.14e-04 0.1 9 -388.6290682484547574 -1.91e-07 1.62e-05 1.23e-04 3.19e-05 0.2 10 -388.6290682125323315 3.59e-08 1.07e-05 7.08e-05 3.97e-05 0.1 11 -388.6290682665751888 -5.40e-08 5.87e-06 7.73e-05 1.03e-05 0.1 12 -388.6290682606131099 5.96e-09 4.14e-06 5.00e-05 2.05e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62906827143917 Eh -10575.13458 eV Components: Nuclear Repulsion : 485.85481353127255 Eh 13220.78161 eV Electronic Energy : -874.48388180271172 Eh -23795.91618 eV One Electron Energy: -1485.89556572125412 Eh -40433.27393 eV Two Electron Energy: 611.41168391854239 Eh 16637.35775 eV Virial components: Potential Energy : -772.57597912813276 Eh -21022.86117 eV Kinetic Energy : 383.94691085669365 Eh 10447.72660 eV Virial Ratio : 2.01219480423556 DFT components: N(Alpha) : 37.000005823090 electrons N(Beta) : 37.000005823090 electrons N(Total) : 74.000011646180 electrons E(X) : -56.331350158277 Eh E(C) : -2.427497993127 Eh E(XC) : -58.758848151405 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.9621e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.0031e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.1378e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.1379e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.0480e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.3780e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023080055 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.652148326372 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000000247 -0.000262923 0.000304569 2 C : -0.000042020 -0.000166738 -0.000161628 3 C : -0.000231268 -0.000102945 -0.000255878 4 C : -0.000368644 0.000027619 0.000031876 5 C : -0.000322256 0.000072626 -0.000035805 6 C : -0.000305705 0.000102649 0.000120544 7 C : 0.000140600 0.000170862 -0.000341641 8 C : 0.000372708 0.000089369 -0.000201724 9 C : 0.000388554 0.000087971 0.000171163 10 C : 0.000251002 -0.000107316 0.000447435 11 H : -0.000005938 -0.000098037 0.000114835 12 H : -0.000028912 -0.000089578 -0.000065664 13 H : -0.000062251 -0.000023245 -0.000090546 14 H : -0.000101321 0.000021314 0.000039951 15 H : -0.000073082 0.000016354 -0.000013087 16 H : -0.000055698 0.000018351 0.000013260 17 H : -0.000069802 0.000025137 0.000031478 18 H : 0.000036393 0.000048389 -0.000135758 19 H : 0.000044734 0.000098050 -0.000076918 20 H : 0.000092662 0.000050935 -0.000062335 21 H : 0.000107922 -0.000003743 -0.000069290 22 H : 0.000094312 0.000052015 0.000060082 23 H : 0.000105019 -0.000001370 0.000045549 24 H : 0.000032745 -0.000025746 0.000129534 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0013132219 RMS gradient ... 0.0001547647 MAX gradient ... 0.0004474346 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001471259 0.000195430 0.001164696 2 C : 0.002307320 0.003466766 0.001737063 3 C : -0.001097980 -0.000211644 0.002318456 4 C : 0.002378651 -0.001087350 -0.001097755 5 C : -0.001195241 0.000229073 0.001150312 6 C : 0.001796386 -0.000906251 -0.002834997 7 C : -0.001170364 -0.004530899 0.003216601 8 C : -0.002110857 -0.001844756 -0.001303045 9 C : -0.001793835 0.000218155 -0.000584920 10 C : -0.000290651 0.000852226 -0.002139330 11 H : -0.000641971 -0.000005867 -0.001529863 12 H : -0.001420307 -0.000294308 -0.000933280 13 H : 0.000513091 0.000128166 -0.000079597 14 H : 0.000097482 0.000127381 -0.001020623 15 H : -0.000541415 0.000228618 0.000603552 16 H : 0.000391593 0.000067421 0.001040480 17 H : -0.001038348 0.000234579 -0.000211832 18 H : 0.000057568 0.001293668 0.000250965 19 H : -0.000071835 0.000862689 -0.001363345 20 H : -0.000433339 0.000921342 0.000641937 21 H : 0.001361758 0.000408979 0.000581856 22 H : 0.001537564 -0.000207212 0.000526324 23 H : 0.000066045 -0.000472937 -0.000052695 24 H : -0.000172572 0.000326731 -0.000080961 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001027131 -0.0004286869 0.0000629530 Norm of the Cartesian gradient ... 0.0112116400 RMS gradient ... 0.0013213044 MAX gradient ... 0.0045308990 ------- TIMINGS ------- Total SCF gradient time .... 0.981 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.044 sec ( 4.5%) RI-J Coulomb gradient .... 0.235 sec ( 23.9%) XC gradient .... 0.661 sec ( 67.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 24 Number of internal coordinates .... 115 Current Energy .... -388.652148326 Eh Current gradient norm .... 0.011211640 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.922937974 Lowest eigenvalues of augmented Hessian: -0.000888949 0.003168616 0.013830381 0.016944332 0.020634302 Length of the computed step .... 0.417090533 The final length of the internal step .... 0.417090533 Converting the step to Cartesian space: Initial RMS(Int)= 0.0388938928 Transforming coordinates: Iter 0: RMS(Cart)= 0.1054227912 RMS(Int)= 0.0386839724 Iter 5: RMS(Cart)= 0.0000008419 RMS(Int)= 0.0000006113 done Storing new coordinates .... done The predicted energy change is .... -0.000521797 Previously predicted energy change .... -0.000908927 Actually observed energy change .... -0.001009662 Ratio of predicted to observed change .... 1.110829220 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0010096623 0.0000050000 NO RMS gradient 0.0007883769 0.0001000000 NO MAX gradient 0.0033563321 0.0003000000 NO RMS step 0.0388938928 0.0020000000 NO MAX step 0.1273140377 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0055 Max(Angles) 0.84 Max(Dihed) 7.29 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) 1.5077 -0.001733 -0.0004 1.5073 2. B(C 2,C 1) 1.5056 -0.001499 0.0020 1.5077 3. B(C 3,C 2) 1.3528 -0.003180 -0.0003 1.3526 4. B(C 4,C 3) 1.4551 0.000574 0.0008 1.4560 5. B(C 5,C 4) 1.3506 -0.002281 0.0002 1.3508 6. B(C 6,C 1) 1.5391 -0.003356 0.0045 1.5437 7. B(C 7,C 6) 1.5292 -0.001110 0.0020 1.5312 8. B(C 8,C 7) 1.5372 -0.000961 -0.0055 1.5317 9. B(C 9,C 8) 1.5034 -0.001183 0.0009 1.5043 10. B(C 9,C 0) 1.3471 -0.001284 0.0008 1.3479 11. B(H 10,C 0) 1.1024 -0.000383 0.0004 1.1028 12. B(H 11,C 1) 1.1211 0.000490 -0.0013 1.1198 13. B(H 12,C 2) 1.1064 -0.000067 -0.0001 1.1063 14. B(H 13,C 3) 1.1034 -0.000947 0.0003 1.1038 15. B(H 14,C 4) 1.1051 -0.000469 -0.0001 1.1050 16. B(H 15,C 5) 1.0995 -0.000650 0.0002 1.0998 17. B(H 16,C 5) 1.1024 -0.000386 -0.0001 1.1023 18. B(H 17,C 6) 1.1103 -0.000192 -0.0006 1.1096 19. B(H 18,C 6) 1.1132 0.000324 -0.0006 1.1127 20. B(H 19,C 7) 1.1099 0.000127 -0.0000 1.1099 21. B(H 20,C 7) 1.1115 -0.000187 0.0005 1.1120 22. B(H 21,C 8) 1.1157 0.000237 0.0007 1.1164 23. B(H 22,C 8) 1.1135 0.000277 -0.0004 1.1131 24. B(H 23,C 9) 1.1038 -0.000165 -0.0001 1.1037 25. A(C 1,C 0,H 10) 116.31 -0.001623 -0.16 116.15 26. A(C 1,C 0,C 9) 123.37 -0.000106 0.32 123.69 27. A(C 9,C 0,H 10) 120.32 0.001725 -0.16 120.16 28. A(C 0,C 1,H 11) 107.91 0.000522 -0.29 107.62 29. A(C 0,C 1,C 2) 114.77 0.000312 -0.58 114.19 30. A(C 2,C 1,C 6) 110.86 0.000214 -0.61 110.25 31. A(C 6,C 1,H 11) 107.13 0.000256 0.37 107.50 32. A(C 2,C 1,H 11) 104.88 -0.001430 0.78 105.66 33. A(C 0,C 1,C 6) 110.79 0.000060 0.38 111.17 34. A(C 3,C 2,H 12) 118.19 -0.000052 0.19 118.37 35. A(C 1,C 2,H 12) 114.63 -0.000999 0.40 115.02 36. A(C 1,C 2,C 3) 127.15 0.001055 -0.59 126.56 37. A(C 2,C 3,C 4) 123.88 -0.000348 0.08 123.96 38. A(C 4,C 3,H 13) 116.87 0.000474 0.11 116.98 39. A(C 2,C 3,H 13) 119.25 -0.000125 -0.19 119.06 40. A(C 5,C 4,H 14) 118.55 -0.001132 0.20 118.75 41. A(C 3,C 4,H 14) 116.37 0.000340 0.05 116.41 42. A(C 3,C 4,C 5) 125.08 0.000792 -0.25 124.83 43. A(H 15,C 5,H 16) 116.34 -0.001334 0.29 116.63 44. A(C 4,C 5,H 16) 121.69 0.000773 -0.12 121.57 45. A(C 4,C 5,H 15) 121.97 0.000560 -0.17 121.80 46. A(C 1,C 6,C 7) 111.93 0.000306 -0.36 111.56 47. A(C 7,C 6,H 18) 109.70 0.000523 -0.45 109.25 48. A(C 1,C 6,H 18) 108.56 0.000341 -0.04 108.52 49. A(C 7,C 6,H 17) 110.68 -0.000354 0.61 111.29 50. A(C 1,C 6,H 17) 110.40 0.000337 -0.58 109.82 51. A(H 17,C 6,H 18) 105.34 -0.001223 0.84 106.18 52. A(C 6,C 7,H 19) 109.81 -0.000087 0.41 110.22 53. A(C 8,C 7,H 20) 109.09 -0.000881 0.07 109.16 54. A(C 6,C 7,H 20) 109.95 0.001061 -0.38 109.57 55. A(C 8,C 7,H 19) 109.66 -0.000372 0.44 110.11 56. A(C 6,C 7,C 8) 111.76 0.000031 -0.75 111.02 57. A(H 19,C 7,H 20) 106.42 0.000251 0.24 106.65 58. A(H 21,C 8,H 22) 104.04 0.000144 0.13 104.17 59. A(C 7,C 8,C 9) 112.85 -0.000830 -0.48 112.37 60. A(C 9,C 8,H 22) 108.74 -0.000361 0.50 109.24 61. A(C 7,C 8,H 22) 109.84 0.000092 0.42 110.26 62. A(C 9,C 8,H 21) 109.73 0.000204 -0.00 109.73 63. A(C 7,C 8,H 21) 111.24 0.000809 -0.49 110.75 64. A(C 0,C 9,C 8) 124.04 0.000409 -0.29 123.74 65. A(C 8,C 9,H 23) 116.97 -0.000183 0.22 117.19 66. A(C 0,C 9,H 23) 118.98 -0.000226 0.07 119.05 67. D(C 6,C 1,C 0,H 10) 163.61 0.000164 3.30 166.91 68. D(C 6,C 1,C 0,C 9) -17.23 -0.000076 3.14 -14.09 69. D(C 2,C 1,C 0,H 10) 37.12 -0.000435 4.26 41.38 70. D(H 11,C 1,C 0,C 9) 99.76 0.000575 3.65 103.41 71. D(C 2,C 1,C 0,C 9) -143.72 -0.000675 4.10 -139.62 72. D(C 3,C 2,C 1,C 6) -111.28 -0.000413 2.56 -108.73 73. D(C 3,C 2,C 1,C 0) 15.17 0.000108 2.10 17.27 74. D(H 12,C 2,C 1,C 6) 66.62 -0.000291 2.16 68.79 75. D(C 3,C 2,C 1,H 11) 133.41 -0.000032 1.99 135.40 76. D(H 12,C 2,C 1,C 0) -166.92 0.000229 1.71 -165.22 77. D(H 13,C 3,C 2,H 12) -178.32 0.000206 -0.19 -178.51 78. D(H 13,C 3,C 2,C 1) -0.48 0.000315 -0.59 -1.07 79. D(C 4,C 3,C 2,H 12) 1.31 0.000211 -0.20 1.11 80. D(C 4,C 3,C 2,C 1) 179.16 0.000320 -0.60 178.56 81. D(C 5,C 4,C 3,C 2) -179.74 -0.000002 0.05 -179.69 82. D(H 14,C 4,C 3,H 13) 179.90 -0.000008 0.08 179.98 83. D(H 14,C 4,C 3,C 2) 0.26 -0.000010 0.09 0.34 84. D(C 5,C 4,C 3,H 13) -0.10 0.000001 0.04 -0.06 85. D(H 16,C 5,C 4,H 14) 179.94 -0.000015 0.01 179.94 86. D(H 16,C 5,C 4,C 3) -0.07 -0.000024 0.04 -0.03 87. D(H 15,C 5,C 4,H 14) -0.12 -0.000017 0.01 -0.11 88. D(H 15,C 5,C 4,C 3) 179.88 -0.000025 0.05 179.93 89. D(H 17,C 6,C 1,H 11) 53.29 -0.000611 -2.19 51.10 90. D(H 17,C 6,C 1,C 2) -60.60 0.000831 -3.01 -63.61 91. D(H 17,C 6,C 1,C 0) 170.77 0.000198 -2.08 168.68 92. D(C 7,C 6,C 1,H 11) -70.48 -0.000620 -2.32 -72.80 93. D(C 7,C 6,C 1,C 2) 175.62 0.000823 -3.14 172.48 94. D(C 7,C 6,C 1,C 0) 47.00 0.000190 -2.21 44.78 95. D(C 8,C 7,C 6,H 18) 61.83 0.000610 -2.87 58.96 96. D(C 8,C 7,C 6,H 17) 177.65 -0.000773 -1.72 175.93 97. D(C 8,C 7,C 6,C 1) -58.74 -0.000375 -2.26 -61.00 98. D(H 19,C 7,C 6,H 18) -60.10 0.001121 -3.23 -63.33 99. D(H 19,C 7,C 6,H 17) 55.72 -0.000262 -2.09 53.63 100. D(H 19,C 7,C 6,C 1) 179.33 0.000136 -2.62 176.71 101. D(H 21,C 8,C 7,H 20) 152.23 -0.001132 7.29 159.53 102. D(H 21,C 8,C 7,H 19) 36.05 -0.000724 6.72 42.77 103. D(H 21,C 8,C 7,C 6) -85.96 -0.000377 6.37 -79.60 104. D(C 9,C 8,C 7,H 20) -83.93 -0.000865 6.55 -77.38 105. D(C 9,C 8,C 7,H 19) 159.89 -0.000457 5.97 165.86 106. D(C 9,C 8,C 7,C 6) 37.88 -0.000110 5.62 43.50 107. D(H 23,C 9,C 8,H 21) -64.85 0.000512 -5.72 -70.57 108. D(H 23,C 9,C 8,C 7) 170.48 -0.000096 -4.72 165.76 109. D(C 0,C 9,C 8,H 22) -130.21 0.000596 -5.55 -135.76 110. D(C 0,C 9,C 8,H 21) 116.59 0.000512 -5.96 110.63 111. D(C 0,C 9,C 8,C 7) -8.08 -0.000096 -4.96 -13.04 112. D(H 23,C 9,C 0,H 10) -1.81 -0.000243 -0.02 -1.83 113. D(H 23,C 9,C 0,C 1) 179.06 0.000033 0.14 179.20 114. D(C 8,C 9,C 0,H 10) 176.73 -0.000243 0.22 176.95 115. D(C 8,C 9,C 0,C 1) -2.40 0.000034 0.38 -2.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.645 %) Internal coordinates : 0.000 s ( 0.738 %) B/P matrices and projection : 0.001 s (39.305 %) Hessian update/contruction : 0.000 s ( 9.742 %) Making the step : 0.001 s (30.885 %) Converting the step to Cartesian: 0.000 s ( 3.811 %) Storing new data : 0.000 s ( 0.830 %) Checking convergence : 0.000 s ( 1.199 %) Final printing : 0.000 s (12.846 %) Total time : 0.003 s Time for energy+gradient : 6.339 s Time for complete geometry iter : 6.929 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.646980 -1.081445 0.868136 C 0.318427 -0.810896 -0.578108 C -1.125090 -0.454804 -0.828283 C -2.025829 -0.046577 0.094476 C -3.402242 0.312640 -0.215874 C -4.314227 0.727926 0.689885 C 1.246760 0.273431 -1.165778 C 2.706606 0.037389 -0.768785 C 2.873009 0.083752 0.752858 C 1.780425 -0.664135 1.466741 H -0.094927 -1.669324 1.433923 H 0.499959 -1.756242 -1.150250 H -1.442437 -0.503809 -1.886951 H -1.714174 0.030324 1.150526 H -3.704090 0.232633 -1.275798 H -5.342507 0.988223 0.399455 H -4.063610 0.823593 1.759066 H 1.130001 0.313203 -2.268537 H 0.918181 1.265060 -0.782716 H 3.362346 0.793233 -1.248894 H 3.039084 -0.955821 -1.142460 H 2.908184 1.138918 1.115792 H 3.860078 -0.338533 1.046857 H 1.939089 -0.892833 2.534719 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.222615 -2.043635 1.640539 1 C 6.0000 0 12.011 0.601739 -1.532371 -1.092467 2 C 6.0000 0 12.011 -2.126112 -0.859456 -1.565229 3 C 6.0000 0 12.011 -3.828261 -0.088018 0.178533 4 C 6.0000 0 12.011 -6.429305 0.590805 -0.407943 5 C 6.0000 0 12.011 -8.152707 1.375581 1.303694 6 C 6.0000 0 12.011 2.356035 0.516710 -2.203001 7 C 6.0000 0 12.011 5.114744 0.070655 -1.452793 8 C 6.0000 0 12.011 5.429200 0.158269 1.422696 9 C 6.0000 0 12.011 3.364516 -1.255033 2.771738 10 H 1.0000 0 1.008 -0.179385 -3.154565 2.709722 11 H 1.0000 0 1.008 0.944785 -3.318816 -2.173658 12 H 1.0000 0 1.008 -2.725811 -0.952062 -3.565820 13 H 1.0000 0 1.008 -3.239319 0.057304 2.174180 14 H 1.0000 0 1.008 -6.999715 0.439612 -2.410910 15 H 1.0000 0 1.008 -10.095874 1.867472 0.754860 16 H 1.0000 0 1.008 -7.679109 1.556365 3.324153 17 H 1.0000 0 1.008 2.135392 0.591867 -4.286914 18 H 1.0000 0 1.008 1.735110 2.390618 -1.479120 19 H 1.0000 0 1.008 6.353914 1.498993 -2.360067 20 H 1.0000 0 1.008 5.743036 -1.806239 -2.158937 21 H 1.0000 0 1.008 5.495672 2.152244 2.108541 22 H 1.0000 0 1.008 7.294490 -0.639734 1.978273 23 H 1.0000 0 1.008 3.664347 -1.687209 4.789924 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.507569594955 0.00000000 0.00000000 C 2 1 0 1.507689657433 114.21914746 0.00000000 C 3 2 1 1.352576780567 126.56100362 17.26008745 C 4 3 2 1.455976134915 123.95872847 178.55363337 C 5 4 3 1.350769501334 124.83294270 180.31120935 C 2 1 3 1.543672146527 111.11287789 125.53601126 C 7 2 1 1.531165989609 111.49237124 44.77773864 C 8 7 2 1.531416470906 110.88857156 299.06302665 C 1 2 3 1.348025788555 123.62022589 220.38548129 H 1 2 3 1.102788419460 116.18248926 41.37975119 H 2 1 3 1.119812103587 107.65669187 243.02095474 H 3 2 1 1.106294444607 115.02244737 194.77185798 H 4 3 2 1.103759984475 119.06020969 358.92708679 H 5 4 3 1.104967669283 116.41362648 0.34273212 H 6 5 4 1.099756512765 121.80052771 179.92567379 H 6 5 4 1.102319630379 121.57226311 359.97368220 H 7 2 1 1.109636200764 109.89114296 168.69094332 H 7 2 1 1.112667749548 108.50368712 284.41918876 H 8 7 2 1.109864979291 110.25295208 176.75801365 H 8 7 2 1.112043502160 109.60990636 59.67040011 H 9 8 7 1.116393011772 110.79702836 280.42032654 H 9 8 7 1.113133015247 110.32233575 165.59477037 H 10 1 2 1.103654781632 119.10651434 179.20784825 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.848893662292 0.00000000 0.00000000 C 2 1 0 2.849120547493 114.21914746 0.00000000 C 3 2 1 2.555999690373 126.56100362 17.26008745 C 4 3 2 2.751396152514 123.95872847 178.55363337 C 5 4 3 2.552584427575 124.83294270 180.31120935 C 2 1 3 2.917117597498 111.11287789 125.53601126 C 7 2 1 2.893484385936 111.49237124 44.77773864 C 8 7 2 2.893957726988 110.88857156 299.06302665 C 1 2 3 2.547399561833 123.62022589 220.38548129 H 1 2 3 2.083968096439 116.18248926 41.37975119 H 2 1 3 2.116138197229 107.65669187 243.02095474 H 3 2 1 2.090593523785 115.02244737 194.77185798 H 4 3 2 2.085804088239 119.06020969 358.92708679 H 5 4 3 2.088086281782 116.41362648 0.34273212 H 6 5 4 2.078238623122 121.80052771 179.92567379 H 6 5 4 2.083082213462 121.57226311 359.97368220 H 7 2 1 2.096908527729 109.89114296 168.69094332 H 7 2 1 2.102637324692 108.50368712 284.41918876 H 8 7 2 2.097340856490 110.25295208 176.75801365 H 8 7 2 2.101457668090 109.60990636 59.67040011 H 9 8 7 2.109677050072 110.79702836 280.42032654 H 9 8 7 2.103516549443 110.32233575 165.59477037 H 10 1 2 2.085605283677 119.10651434 179.20784825 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4621 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11547 la=0 lb=0: 1540 shell pairs la=1 lb=0: 1738 shell pairs la=1 lb=1: 513 shell pairs la=2 lb=0: 502 shell pairs la=2 lb=1: 283 shell pairs la=2 lb=2: 45 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.52 MB left = 4086.48 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.936163667613 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.466e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104769 Total number of batches ... 1650 Average number of points per batch ... 63 Average number of grid points per atom ... 4365 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6209354335613853 0.00e+00 9.55e-04 1.04e-02 3.75e-02 0.700 0.2 2 -388.6233180460618541 -2.38e-03 8.96e-04 9.48e-03 2.90e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -388.6251611799129932 -1.84e-03 7.04e-04 7.15e-03 2.11e-02 0.700 0.2 4 -388.6264714706707082 -1.31e-03 1.75e-03 1.71e-02 1.50e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6295397902148352 -3.07e-03 7.19e-05 5.01e-04 3.58e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -388.6295416786389296 -1.89e-06 6.18e-05 4.87e-04 1.45e-04 0.2 7 -388.6295421520565014 -4.73e-07 1.80e-05 1.64e-04 2.01e-05 0.1 8 -388.6295421268758901 2.52e-08 1.20e-05 8.60e-05 2.57e-05 0.1 9 -388.6295421795516631 -5.27e-08 7.58e-06 8.39e-05 1.94e-05 0.1 10 -388.6295421587833516 2.08e-08 5.54e-06 6.59e-05 4.66e-05 0.1 11 -388.6295421792860907 -2.05e-08 1.44e-06 9.30e-06 1.53e-06 0.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62954218389063 Eh -10575.14747 eV Components: Nuclear Repulsion : 486.93616366761250 Eh 13250.20664 eV Electronic Energy : -875.56570585150314 Eh -23825.35411 eV One Electron Energy: -1488.06716646840778 Eh -40492.36619 eV Two Electron Energy: 612.50146061690464 Eh 16667.01208 eV Virial components: Potential Energy : -772.57092004003255 Eh -21022.72351 eV Kinetic Energy : 383.94137785614191 Eh 10447.57604 eV Virial Ratio : 2.01221062536663 DFT components: N(Alpha) : 37.000027484250 electrons N(Beta) : 37.000027484250 electrons N(Total) : 74.000054968500 electrons E(X) : -56.330033174571 Eh E(C) : -2.427559826449 Eh E(XC) : -58.757593001020 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.0503e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.2975e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4368e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.5792e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5275e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.1982e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023167785 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.652709968821 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000004888 -0.000284823 0.000291302 2 C : -0.000037876 -0.000177829 -0.000172431 3 C : -0.000238497 -0.000108988 -0.000265526 4 C : -0.000379780 0.000030750 0.000030017 5 C : -0.000326191 0.000078939 -0.000030659 6 C : -0.000301952 0.000110306 0.000127131 7 C : 0.000149026 0.000167157 -0.000344998 8 C : 0.000377385 0.000093771 -0.000191814 9 C : 0.000381123 0.000111614 0.000181094 10 C : 0.000256364 -0.000112118 0.000449393 11 H : -0.000006154 -0.000107603 0.000110581 12 H : -0.000027408 -0.000092163 -0.000069240 13 H : -0.000063811 -0.000024285 -0.000091983 14 H : -0.000105777 0.000021470 0.000040119 15 H : -0.000073211 0.000017735 -0.000011988 16 H : -0.000054767 0.000019716 0.000014588 17 H : -0.000069165 0.000027023 0.000033150 18 H : 0.000038086 0.000046954 -0.000137749 19 H : 0.000047995 0.000095382 -0.000079288 20 H : 0.000094355 0.000051124 -0.000061081 21 H : 0.000107879 -0.000001132 -0.000063178 22 H : 0.000092054 0.000058804 0.000062430 23 H : 0.000102640 0.000006854 0.000049196 24 H : 0.000032793 -0.000028658 0.000130936 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0013321091 RMS gradient ... 0.0001569906 MAX gradient ... 0.0004493935 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000218386 0.000275992 0.000111984 2 C : 0.002542149 0.000954344 0.001445710 3 C : -0.001731517 0.001029976 0.002323982 4 C : 0.003060387 -0.001183365 -0.000827616 5 C : -0.001947691 0.000461463 0.000351426 6 C : 0.001793131 -0.000862817 -0.002017073 7 C : -0.001567852 -0.001522777 0.001412293 8 C : -0.000391138 -0.001366183 0.001079913 9 C : -0.002607227 -0.000232437 -0.002060296 10 C : 0.000391410 0.000639779 -0.001637052 11 H : -0.000468135 -0.000130182 -0.001284975 12 H : -0.000983153 -0.000343085 -0.000250069 13 H : 0.000340993 0.000048226 -0.000051249 14 H : 0.000282516 0.000021620 -0.000904098 15 H : -0.000421249 0.000207302 0.000568489 16 H : 0.000359538 -0.000006646 0.000601987 17 H : -0.000741125 0.000184807 -0.000189532 18 H : -0.000362936 0.000273497 0.000335119 19 H : 0.000439831 0.000460367 -0.000254885 20 H : -0.000200899 0.000511395 0.000310893 21 H : 0.000482351 0.000109869 0.000416983 22 H : 0.001158655 0.000192857 0.000459570 23 H : 0.000342739 0.000057702 0.000159270 24 H : 0.000010837 0.000218297 -0.000100773 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0002152537 -0.0000303947 -0.0002624825 Norm of the Cartesian gradient ... 0.0087220619 RMS gradient ... 0.0010279049 MAX gradient ... 0.0030603866 ------- TIMINGS ------- Total SCF gradient time .... 1.039 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.050 sec ( 4.8%) RI-J Coulomb gradient .... 0.220 sec ( 21.2%) XC gradient .... 0.726 sec ( 69.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 24 Number of internal coordinates .... 115 Current Energy .... -388.652709969 Eh Current gradient norm .... 0.008722062 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.993272520 Lowest eigenvalues of augmented Hessian: -0.000192758 0.003161848 0.013830344 0.016860253 0.020122130 Length of the computed step .... 0.116584585 The final length of the internal step .... 0.116584585 Converting the step to Cartesian space: Initial RMS(Int)= 0.0108715686 Transforming coordinates: Iter 0: RMS(Cart)= 0.0278519462 RMS(Int)= 0.0108556615 done Storing new coordinates .... done The predicted energy change is .... -0.000097689 Previously predicted energy change .... -0.000521797 Actually observed energy change .... -0.000561642 Ratio of predicted to observed change .... 1.076361553 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005616424 0.0000050000 NO RMS gradient 0.0006752253 0.0001000000 NO MAX gradient 0.0035971297 0.0003000000 NO RMS step 0.0108715686 0.0020000000 NO MAX step 0.0409146011 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0044 Max(Angles) 0.50 Max(Dihed) 2.34 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) 1.5076 -0.002306 0.0023 1.5099 2. B(C 2,C 1) 1.5077 -0.000955 0.0011 1.5088 3. B(C 3,C 2) 1.3526 -0.003597 0.0018 1.3544 4. B(C 4,C 3) 1.4560 0.001047 -0.0009 1.4551 5. B(C 5,C 4) 1.3508 -0.002242 0.0013 1.3521 6. B(C 6,C 1) 1.5437 -0.002300 0.0044 1.5480 7. B(C 7,C 6) 1.5312 -0.000470 0.0012 1.5324 8. B(C 8,C 7) 1.5314 -0.002196 0.0007 1.5322 9. B(C 9,C 8) 1.5042 -0.001164 0.0013 1.5055 10. B(C 9,C 0) 1.3480 -0.000642 0.0005 1.3485 11. B(H 10,C 0) 1.1028 -0.000276 0.0003 1.1031 12. B(H 11,C 1) 1.1198 0.000258 -0.0008 1.1191 13. B(H 12,C 2) 1.1063 -0.000052 -0.0000 1.1062 14. B(H 13,C 3) 1.1038 -0.000784 0.0007 1.1045 15. B(H 14,C 4) 1.1050 -0.000445 0.0003 1.1053 16. B(H 15,C 5) 1.0998 -0.000496 0.0004 1.1002 17. B(H 16,C 5) 1.1023 -0.000337 0.0002 1.1025 18. B(H 17,C 6) 1.1096 -0.000284 -0.0000 1.1096 19. B(H 18,C 6) 1.1127 0.000191 -0.0005 1.1122 20. B(H 19,C 7) 1.1099 0.000096 -0.0001 1.1098 21. B(H 20,C 7) 1.1120 -0.000094 0.0003 1.1123 22. B(H 21,C 8) 1.1164 0.000372 -0.0003 1.1161 23. B(H 22,C 8) 1.1131 0.000322 -0.0006 1.1126 24. B(H 23,C 9) 1.1037 -0.000141 0.0000 1.1037 25. A(C 1,C 0,H 10) 116.18 -0.001151 0.19 116.38 26. A(C 1,C 0,C 9) 123.62 -0.000448 0.15 123.77 27. A(C 9,C 0,H 10) 120.19 0.001597 -0.35 119.84 28. A(C 0,C 1,H 11) 107.66 0.000160 -0.14 107.52 29. A(C 0,C 1,C 2) 114.22 0.000033 -0.16 114.06 30. A(C 2,C 1,C 6) 110.29 -0.000410 -0.10 110.19 31. A(C 6,C 1,H 11) 107.52 0.000499 -0.09 107.42 32. A(C 2,C 1,H 11) 105.65 -0.000643 0.50 106.15 33. A(C 0,C 1,C 6) 111.11 0.000362 0.00 111.11 34. A(C 3,C 2,H 12) 118.37 0.000225 -0.01 118.37 35. A(C 1,C 2,H 12) 115.02 -0.000418 0.19 115.21 36. A(C 1,C 2,C 3) 126.56 0.000195 -0.18 126.38 37. A(C 2,C 3,C 4) 123.96 -0.000344 0.07 124.02 38. A(C 4,C 3,H 13) 116.98 0.000670 -0.08 116.90 39. A(C 2,C 3,H 13) 119.06 -0.000326 0.01 119.07 40. A(C 5,C 4,H 14) 118.75 -0.000686 0.17 118.93 41. A(C 3,C 4,H 14) 116.41 0.000539 -0.08 116.34 42. A(C 3,C 4,C 5) 124.83 0.000147 -0.10 124.73 43. A(H 15,C 5,H 16) 116.63 -0.000836 0.26 116.89 44. A(C 4,C 5,H 16) 121.57 0.000647 -0.17 121.41 45. A(C 4,C 5,H 15) 121.80 0.000189 -0.10 121.70 46. A(C 1,C 6,C 7) 111.49 -0.000148 -0.12 111.37 47. A(C 7,C 6,H 18) 109.25 -0.000453 0.02 109.27 48. A(C 1,C 6,H 18) 108.50 0.000711 -0.20 108.30 49. A(C 7,C 6,H 17) 111.32 0.000234 0.09 111.40 50. A(C 1,C 6,H 17) 109.89 -0.000206 -0.15 109.74 51. A(H 17,C 6,H 18) 106.21 -0.000123 0.38 106.58 52. A(C 6,C 7,H 19) 110.25 0.000012 0.20 110.46 53. A(C 8,C 7,H 20) 109.17 -0.000507 0.04 109.21 54. A(C 6,C 7,H 20) 109.61 0.000619 -0.35 109.26 55. A(C 8,C 7,H 19) 110.18 -0.000208 0.27 110.45 56. A(C 6,C 7,C 8) 110.89 -0.000202 -0.14 110.75 57. A(H 19,C 7,H 20) 106.63 0.000306 -0.04 106.60 58. A(H 21,C 8,H 22) 104.17 -0.000420 0.27 104.44 59. A(C 7,C 8,C 9) 112.18 -0.000259 -0.20 111.99 60. A(C 9,C 8,H 22) 109.28 0.000019 0.25 109.53 61. A(C 7,C 8,H 22) 110.32 -0.000015 0.22 110.54 62. A(C 9,C 8,H 21) 109.79 0.000263 -0.18 109.60 63. A(C 7,C 8,H 21) 110.80 0.000403 -0.32 110.48 64. A(C 0,C 9,C 8) 123.63 0.000239 -0.14 123.50 65. A(C 8,C 9,H 23) 117.25 -0.000243 0.11 117.36 66. A(C 0,C 9,H 23) 119.11 0.000004 0.03 119.14 67. D(C 6,C 1,C 0,H 10) 166.92 -0.000085 0.57 167.48 68. D(C 6,C 1,C 0,C 9) -14.08 -0.000210 0.51 -13.56 69. D(C 2,C 1,C 0,H 10) 41.38 0.000144 0.83 42.21 70. D(H 11,C 1,C 0,C 9) 103.41 0.000693 0.34 103.75 71. D(C 2,C 1,C 0,C 9) -139.61 0.000019 0.78 -138.84 72. D(C 3,C 2,C 1,C 6) -108.71 -0.000095 0.68 -108.03 73. D(C 3,C 2,C 1,C 0) 17.26 0.000081 0.48 17.74 74. D(H 12,C 2,C 1,C 6) 68.80 -0.000022 0.47 69.27 75. D(C 3,C 2,C 1,H 11) 135.39 -0.000128 0.57 135.96 76. D(H 12,C 2,C 1,C 0) -165.23 0.000154 0.27 -164.96 77. D(H 13,C 3,C 2,H 12) -178.51 0.000187 -0.23 -178.74 78. D(H 13,C 3,C 2,C 1) -1.07 0.000248 -0.44 -1.52 79. D(C 4,C 3,C 2,H 12) 1.12 0.000197 -0.23 0.89 80. D(C 4,C 3,C 2,C 1) 178.55 0.000259 -0.45 178.11 81. D(C 5,C 4,C 3,C 2) -179.69 -0.000012 0.05 -179.64 82. D(H 14,C 4,C 3,H 13) 179.98 0.000007 0.02 179.99 83. D(H 14,C 4,C 3,C 2) 0.34 0.000000 0.02 0.36 84. D(C 5,C 4,C 3,H 13) -0.06 -0.000005 0.05 -0.01 85. D(H 16,C 5,C 4,H 14) 179.94 -0.000010 0.02 179.96 86. D(H 16,C 5,C 4,C 3) -0.03 0.000002 -0.01 -0.04 87. D(H 15,C 5,C 4,H 14) -0.11 -0.000007 0.02 -0.09 88. D(H 15,C 5,C 4,C 3) 179.93 0.000005 -0.02 179.91 89. D(H 17,C 6,C 1,H 11) 51.12 -0.000275 -0.47 50.65 90. D(H 17,C 6,C 1,C 2) -63.61 0.000424 -0.95 -64.56 91. D(H 17,C 6,C 1,C 0) 168.69 0.000420 -0.66 168.03 92. D(C 7,C 6,C 1,H 11) -72.79 -0.000324 -0.39 -73.18 93. D(C 7,C 6,C 1,C 2) 172.48 0.000375 -0.87 171.61 94. D(C 7,C 6,C 1,C 0) 44.78 0.000371 -0.58 44.20 95. D(C 8,C 7,C 6,H 18) 58.98 0.000013 -0.69 58.29 96. D(C 8,C 7,C 6,H 17) 175.96 -0.000279 -0.16 175.80 97. D(C 8,C 7,C 6,C 1) -60.94 -0.000483 -0.37 -61.31 98. D(H 19,C 7,C 6,H 18) -63.32 0.000405 -1.09 -64.42 99. D(H 19,C 7,C 6,H 17) 53.65 0.000113 -0.56 53.09 100. D(H 19,C 7,C 6,C 1) 176.76 -0.000091 -0.77 175.99 101. D(H 21,C 8,C 7,H 20) 159.55 -0.000540 2.34 161.90 102. D(H 21,C 8,C 7,H 19) 42.77 -0.000493 2.22 44.98 103. D(H 21,C 8,C 7,C 6) -79.58 -0.000229 1.85 -77.73 104. D(C 9,C 8,C 7,H 20) -77.36 -0.000089 1.72 -75.64 105. D(C 9,C 8,C 7,H 19) 165.86 -0.000041 1.59 167.45 106. D(C 9,C 8,C 7,C 6) 43.51 0.000222 1.23 44.74 107. D(H 23,C 9,C 8,H 21) -70.57 0.000316 -1.78 -72.35 108. D(H 23,C 9,C 8,C 7) 165.77 -0.000214 -1.08 164.69 109. D(C 0,C 9,C 8,H 22) -135.71 -0.000016 -1.58 -137.29 110. D(C 0,C 9,C 8,H 21) 110.62 0.000332 -1.93 108.69 111. D(C 0,C 9,C 8,C 7) -13.03 -0.000197 -1.24 -14.27 112. D(H 23,C 9,C 0,H 10) -1.82 -0.000179 0.17 -1.65 113. D(H 23,C 9,C 0,C 1) 179.21 -0.000023 0.21 179.42 114. D(C 8,C 9,C 0,H 10) 176.96 -0.000198 0.33 177.29 115. D(C 8,C 9,C 0,C 1) -2.01 -0.000042 0.37 -1.64 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.644 %) Internal coordinates : 0.000 s ( 0.797 %) B/P matrices and projection : 0.001 s (39.074 %) Hessian update/contruction : 0.000 s ( 9.378 %) Making the step : 0.001 s (32.056 %) Converting the step to Cartesian: 0.000 s ( 3.095 %) Storing new data : 0.000 s ( 0.827 %) Checking convergence : 0.000 s ( 1.042 %) Final printing : 0.000 s (13.086 %) Total time : 0.003 s Time for energy+gradient : 6.205 s Time for complete geometry iter : 6.775 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.646586 -1.098473 0.856980 C 0.319385 -0.823550 -0.591135 C -1.125418 -0.465570 -0.837788 C -2.020049 -0.050875 0.090723 C -3.394377 0.319582 -0.211274 C -4.296972 0.741896 0.702568 C 1.247843 0.268914 -1.174751 C 2.705993 0.041068 -0.762142 C 2.855587 0.100731 0.761529 C 1.772021 -0.672121 1.465298 H -0.087782 -1.699026 1.419802 H 0.508801 -1.765684 -1.164551 H -1.449124 -0.514415 -1.894485 H -1.703139 0.022486 1.146225 H -3.701576 0.242816 -1.270257 H -5.325038 1.011187 0.418136 H -4.034707 0.833011 1.769568 H 1.140007 0.302289 -2.278629 H 0.908159 1.256568 -0.792420 H 3.367281 0.789281 -1.246341 H 3.037845 -0.957171 -1.123540 H 2.848635 1.159959 1.113126 H 3.850903 -0.287867 1.071652 H 1.929130 -0.909130 2.531703 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.221870 -2.075813 1.619458 1 C 6.0000 0 12.011 0.603550 -1.556284 -1.117083 2 C 6.0000 0 12.011 -2.126731 -0.879800 -1.583190 3 C 6.0000 0 12.011 -3.817340 -0.096140 0.171441 4 C 6.0000 0 12.011 -6.414442 0.603923 -0.399250 5 C 6.0000 0 12.011 -8.120100 1.401981 1.327661 6 C 6.0000 0 12.011 2.358081 0.508173 -2.219958 7 C 6.0000 0 12.011 5.113586 0.077606 -1.440240 8 C 6.0000 0 12.011 5.396278 0.190355 1.439082 9 C 6.0000 0 12.011 3.348635 -1.270124 2.769012 10 H 1.0000 0 1.008 -0.165883 -3.210693 2.683036 11 H 1.0000 0 1.008 0.961495 -3.336658 -2.200682 12 H 1.0000 0 1.008 -2.738448 -0.972103 -3.580057 13 H 1.0000 0 1.008 -3.218466 0.042492 2.166051 14 H 1.0000 0 1.008 -6.994964 0.458855 -2.400438 15 H 1.0000 0 1.008 -10.062863 1.910866 0.790163 16 H 1.0000 0 1.008 -7.624491 1.574163 3.343999 17 H 1.0000 0 1.008 2.154301 0.571243 -4.305985 18 H 1.0000 0 1.008 1.716172 2.374570 -1.497457 19 H 1.0000 0 1.008 6.363240 1.491525 -2.355244 20 H 1.0000 0 1.008 5.740696 -1.808791 -2.123183 21 H 1.0000 0 1.008 5.383141 2.192005 2.103504 22 H 1.0000 0 1.008 7.277152 -0.543989 2.025128 23 H 1.0000 0 1.008 3.645527 -1.718007 4.784225 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.509860796616 0.00000000 0.00000000 C 2 1 0 1.508788279966 114.04871219 0.00000000 C 3 2 1 1.354426263397 126.37637056 17.73695456 C 4 3 2 1.455065631888 124.02422610 178.10652197 C 5 4 3 1.352085003193 124.73361537 180.36439003 C 2 1 3 1.547940279426 111.10837278 125.27928394 C 7 2 1 1.532436639658 111.36319247 44.21401665 C 8 7 2 1.532159690740 110.78557692 298.70347383 C 1 2 3 1.348492397521 123.77649213 221.17291834 H 1 2 3 1.103053544441 116.37425758 42.21258453 H 2 1 3 1.119061933390 107.54622595 242.58350153 H 3 2 1 1.106245360627 115.20684904 195.03284789 H 4 3 2 1.104490276736 119.07438749 358.48410403 H 5 4 3 1.105309862577 116.33862881 0.36369970 H 6 5 4 1.100153525862 121.70394982 179.90801586 H 6 5 4 1.102530856331 121.40685362 359.96220727 H 7 2 1 1.109634725693 109.75562829 168.04117361 H 7 2 1 1.112215681336 108.29570609 284.03956337 H 8 7 2 1.109763058384 110.44310384 175.99279038 H 8 7 2 1.112301222741 109.25894618 59.05499073 H 9 8 7 1.116078786279 110.46485105 282.27945602 H 9 8 7 1.112581748273 110.54486233 167.19417839 H 10 1 2 1.103665021437 119.12971194 179.42578058 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.853223405948 0.00000000 0.00000000 C 2 1 0 2.851196643207 114.04871219 0.00000000 C 3 2 1 2.559494706410 126.37637056 17.73695456 C 4 3 2 2.749675551149 124.02422610 178.10652197 C 5 4 3 2.555070365817 124.73361537 180.36439003 C 2 1 3 2.925183199780 111.10837278 125.27928394 C 7 2 1 2.895885566540 111.36319247 44.21401665 C 8 7 2 2.895362208932 110.78557692 298.70347383 C 1 2 3 2.548281324990 123.77649213 221.17291834 H 1 2 3 2.084469110044 116.37425758 42.21258453 H 2 1 3 2.114720581004 107.54622595 242.58350153 H 3 2 1 2.090500768505 115.20684904 195.03284789 H 4 3 2 2.087184140610 119.07438749 358.48410403 H 5 4 3 2.088732933393 116.33862881 0.36369970 H 6 5 4 2.078988869147 121.70394982 179.90801586 H 6 5 4 2.083481372663 121.40685362 359.96220727 H 7 2 1 2.096905740248 109.75562829 168.04117361 H 7 2 1 2.101783039577 108.29570609 284.03956337 H 8 7 2 2.097148253889 110.44310384 175.99279038 H 8 7 2 2.101944689406 109.25894618 59.05499073 H 9 8 7 2.109083249947 110.46485105 282.27945602 H 9 8 7 2.102474805835 110.54486233 167.19417839 H 10 1 2 2.085624634104 119.12971194 179.42578058 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4624 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11554 la=0 lb=0: 1540 shell pairs la=1 lb=0: 1740 shell pairs la=1 lb=1: 513 shell pairs la=2 lb=0: 502 shell pairs la=2 lb=1: 284 shell pairs la=2 lb=2: 45 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.53 MB left = 4086.47 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.908421492193 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.576e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104759 Total number of batches ... 1650 Average number of points per batch ... 63 Average number of grid points per atom ... 4365 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6290802316088389 0.00e+00 2.55e-04 3.01e-03 1.01e-02 0.700 0.2 2 -388.6292423789292911 -1.62e-04 2.38e-04 2.73e-03 7.80e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -388.6293671409890180 -1.25e-04 1.86e-04 2.06e-03 5.67e-03 0.700 0.2 4 -388.6294556378430229 -8.85e-05 4.60e-04 4.95e-03 4.03e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6296629190673571 -2.07e-04 1.85e-05 1.03e-04 7.72e-05 0.2 *** Restarting incremental Fock matrix formation *** 6 -388.6296630303272082 -1.11e-07 1.60e-05 1.02e-04 3.20e-05 0.2 7 -388.6296630550304485 -2.47e-08 7.61e-06 5.52e-05 1.72e-05 0.1 8 -388.6296630580274609 -3.00e-09 6.16e-06 5.45e-05 1.79e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62966306012180 Eh -10575.15076 eV Components: Nuclear Repulsion : 486.90842149219321 Eh 13249.45174 eV Electronic Energy : -875.53808455231501 Eh -23824.60250 eV One Electron Energy: -1488.01819810367624 Eh -40491.03369 eV Two Electron Energy: 612.48011355136123 Eh 16666.43119 eV Virial components: Potential Energy : -772.54613545710390 Eh -21022.04909 eV Kinetic Energy : 383.91647239698216 Eh 10446.89832 eV Virial Ratio : 2.01227660442313 DFT components: N(Alpha) : 37.000033423874 electrons N(Beta) : 37.000033423874 electrons N(Total) : 74.000066847749 electrons E(X) : -56.324293465661 Eh E(C) : -2.427118826831 Eh E(XC) : -58.751412292492 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.9970e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.4507e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.1588e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.7213e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7888e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.6704e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023173901 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.652836961292 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000006406 -0.000289695 0.000288512 2 C : -0.000036649 -0.000180648 -0.000175753 3 C : -0.000240613 -0.000111364 -0.000268274 4 C : -0.000382664 0.000030620 0.000029220 5 C : -0.000326765 0.000080624 -0.000029260 6 C : -0.000300280 0.000112420 0.000129070 7 C : 0.000151244 0.000166547 -0.000346537 8 C : 0.000378130 0.000095270 -0.000189313 9 C : 0.000378811 0.000117356 0.000184044 10 C : 0.000257125 -0.000113421 0.000450459 11 H : -0.000005964 -0.000109547 0.000109939 12 H : -0.000026910 -0.000092784 -0.000070208 13 H : -0.000064253 -0.000024821 -0.000092334 14 H : -0.000106996 0.000021133 0.000039942 15 H : -0.000073073 0.000018158 -0.000011765 16 H : -0.000054482 0.000020186 0.000014968 17 H : -0.000068980 0.000027573 0.000033618 18 H : 0.000038713 0.000046632 -0.000137976 19 H : 0.000048639 0.000094901 -0.000080256 20 H : 0.000094752 0.000051251 -0.000060713 21 H : 0.000107646 -0.000000166 -0.000061645 22 H : 0.000091534 0.000060272 0.000063034 23 H : 0.000101946 0.000008934 0.000050217 24 H : 0.000032682 -0.000029434 0.000131011 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0013372623 RMS gradient ... 0.0001575979 MAX gradient ... 0.0004504593 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000177652 0.000173949 0.000160141 2 C : 0.001733748 -0.000355261 0.000487505 3 C : -0.001219993 0.000842368 0.001037913 4 C : 0.001441309 -0.000566826 -0.000224067 5 C : -0.000980791 0.000227731 -0.000112342 6 C : 0.000989306 -0.000435939 -0.000790337 7 C : -0.001073332 0.000009454 0.000042004 8 C : 0.000365779 -0.000407657 0.001107548 9 C : -0.001579368 -0.000322673 -0.001381353 10 C : 0.000284453 0.000324396 -0.000639660 11 H : -0.000234108 -0.000100086 -0.000695119 12 H : -0.000474488 -0.000148691 0.000011355 13 H : 0.000209735 -0.000005593 -0.000030833 14 H : 0.000197782 -0.000012868 -0.000403586 15 H : -0.000198758 0.000108575 0.000273341 16 H : 0.000128197 -0.000004140 0.000255083 17 H : -0.000407992 0.000118126 -0.000052324 18 H : -0.000342656 -0.000076743 0.000182603 19 H : 0.000402315 0.000076790 0.000184028 20 H : -0.000050122 0.000157956 0.000042931 21 H : 0.000025688 0.000012827 0.000185958 22 H : 0.000640685 0.000079108 0.000210518 23 H : 0.000255698 0.000205269 0.000212998 24 H : 0.000064563 0.000099928 -0.000064306 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0003240228 0.0000776026 -0.0002913862 Norm of the Cartesian gradient ... 0.0047193279 RMS gradient ... 0.0005561781 MAX gradient ... 0.0017337477 ------- TIMINGS ------- Total SCF gradient time .... 1.221 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.048 sec ( 3.9%) RI-J Coulomb gradient .... 0.243 sec ( 19.9%) XC gradient .... 0.876 sec ( 71.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 24 Number of internal coordinates .... 115 Current Energy .... -388.652836961 Eh Current gradient norm .... 0.004719328 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999545087 Lowest eigenvalues of augmented Hessian: -0.000061880 0.003509202 0.013829195 0.016906622 0.019994857 Length of the computed step .... 0.030173621 The final length of the internal step .... 0.030173621 Converting the step to Cartesian space: Initial RMS(Int)= 0.0028137047 Transforming coordinates: Iter 0: RMS(Cart)= 0.0044891173 RMS(Int)= 0.5858958260 done Storing new coordinates .... done The predicted energy change is .... -0.000030968 Previously predicted energy change .... -0.000097689 Actually observed energy change .... -0.000126992 Ratio of predicted to observed change .... 1.299966219 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001269925 0.0000050000 NO RMS gradient 0.0003335079 0.0001000000 NO MAX gradient 0.0016781347 0.0003000000 NO RMS step 0.0028137047 0.0020000000 NO MAX step 0.0090221369 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0024 Max(Angles) 0.30 Max(Dihed) 0.52 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) 1.5099 -0.001090 0.0019 1.5118 2. B(C 2,C 1) 1.5088 -0.000082 0.0001 1.5089 3. B(C 3,C 2) 1.3544 -0.001678 0.0016 1.3560 4. B(C 4,C 3) 1.4551 0.000538 -0.0010 1.4541 5. B(C 5,C 4) 1.3521 -0.000977 0.0010 1.3531 6. B(C 6,C 1) 1.5479 -0.000827 0.0024 1.5503 7. B(C 7,C 6) 1.5324 0.000104 0.0001 1.5326 8. B(C 8,C 7) 1.5322 -0.001238 0.0020 1.5341 9. B(C 9,C 8) 1.5056 -0.000504 0.0009 1.5064 10. B(C 9,C 0) 1.3485 -0.000160 0.0001 1.3486 11. B(H 10,C 0) 1.1031 -0.000145 0.0002 1.1033 12. B(H 11,C 1) 1.1191 0.000039 -0.0002 1.1188 13. B(H 12,C 2) 1.1062 -0.000033 0.0000 1.1063 14. B(H 13,C 3) 1.1045 -0.000330 0.0005 1.1050 15. B(H 14,C 4) 1.1053 -0.000213 0.0003 1.1057 16. B(H 15,C 5) 1.1002 -0.000186 0.0003 1.1004 17. B(H 16,C 5) 1.1025 -0.000141 0.0002 1.1027 18. B(H 17,C 6) 1.1096 -0.000150 0.0002 1.1098 19. B(H 18,C 6) 1.1122 0.000006 -0.0001 1.1121 20. B(H 19,C 7) 1.1098 0.000058 -0.0001 1.1096 21. B(H 20,C 7) 1.1123 -0.000064 0.0002 1.1125 22. B(H 21,C 8) 1.1161 0.000142 -0.0003 1.1158 23. B(H 22,C 8) 1.1126 0.000214 -0.0005 1.1120 24. B(H 23,C 9) 1.1037 -0.000074 0.0001 1.1037 25. A(C 1,C 0,H 10) 116.37 -0.000572 0.19 116.56 26. A(C 1,C 0,C 9) 123.78 -0.000320 0.12 123.89 27. A(C 9,C 0,H 10) 119.84 0.000891 -0.30 119.54 28. A(C 0,C 1,H 11) 107.55 0.000058 -0.08 107.47 29. A(C 0,C 1,C 2) 114.05 -0.000123 0.01 114.06 30. A(C 2,C 1,C 6) 110.20 -0.000372 0.09 110.29 31. A(C 6,C 1,H 11) 107.42 0.000338 -0.21 107.22 32. A(C 2,C 1,H 11) 106.14 -0.000179 0.23 106.37 33. A(C 0,C 1,C 6) 111.11 0.000300 -0.06 111.05 34. A(C 3,C 2,H 12) 118.36 0.000241 -0.06 118.30 35. A(C 1,C 2,H 12) 115.21 -0.000180 0.09 115.29 36. A(C 1,C 2,C 3) 126.38 -0.000060 -0.02 126.35 37. A(C 2,C 3,C 4) 124.02 -0.000173 0.04 124.07 38. A(C 4,C 3,H 13) 116.90 0.000385 -0.10 116.80 39. A(C 2,C 3,H 13) 119.07 -0.000212 0.06 119.13 40. A(C 5,C 4,H 14) 118.93 -0.000258 0.10 119.03 41. A(C 3,C 4,H 14) 116.34 0.000328 -0.09 116.25 42. A(C 3,C 4,C 5) 124.73 -0.000071 -0.01 124.72 43. A(H 15,C 5,H 16) 116.89 -0.000429 0.18 117.07 44. A(C 4,C 5,H 16) 121.41 0.000417 -0.14 121.27 45. A(C 4,C 5,H 15) 121.70 0.000012 -0.04 121.67 46. A(C 1,C 6,C 7) 111.36 -0.000247 0.04 111.41 47. A(C 7,C 6,H 18) 109.27 -0.000562 0.17 109.45 48. A(C 1,C 6,H 18) 108.30 0.000477 -0.15 108.15 49. A(C 7,C 6,H 17) 111.40 0.000327 -0.14 111.25 50. A(C 1,C 6,H 17) 109.76 -0.000219 0.01 109.77 51. A(H 17,C 6,H 18) 106.59 0.000249 0.06 106.66 52. A(C 6,C 7,H 19) 110.44 0.000042 0.05 110.49 53. A(C 8,C 7,H 20) 109.20 -0.000197 0.02 109.22 54. A(C 6,C 7,H 20) 109.26 0.000181 -0.18 109.08 55. A(C 8,C 7,H 19) 110.45 -0.000032 0.08 110.53 56. A(C 6,C 7,C 8) 110.79 -0.000158 0.12 110.91 57. A(H 19,C 7,H 20) 106.59 0.000177 -0.09 106.50 58. A(H 21,C 8,H 22) 104.43 -0.000446 0.28 104.71 59. A(C 7,C 8,C 9) 112.00 0.000061 -0.04 111.96 60. A(C 9,C 8,H 22) 109.53 0.000086 0.09 109.62 61. A(C 7,C 8,H 22) 110.54 0.000036 0.06 110.60 62. A(C 9,C 8,H 21) 109.60 0.000155 -0.19 109.41 63. A(C 7,C 8,H 21) 110.46 0.000078 -0.18 110.29 64. A(C 0,C 9,C 8) 123.51 0.000069 -0.00 123.51 65. A(C 8,C 9,H 23) 117.35 -0.000151 0.03 117.38 66. A(C 0,C 9,H 23) 119.13 0.000081 -0.03 119.10 67. D(C 6,C 1,C 0,H 10) 167.49 -0.000142 -0.16 167.33 68. D(C 6,C 1,C 0,C 9) -13.55 -0.000208 -0.14 -13.68 69. D(C 2,C 1,C 0,H 10) 42.21 0.000211 -0.24 41.97 70. D(H 11,C 1,C 0,C 9) 103.76 0.000400 -0.45 103.30 71. D(C 2,C 1,C 0,C 9) -138.83 0.000145 -0.21 -139.04 72. D(C 3,C 2,C 1,C 6) -108.02 0.000007 0.08 -107.94 73. D(C 3,C 2,C 1,C 0) 17.74 0.000011 0.08 17.82 74. D(H 12,C 2,C 1,C 6) 69.27 0.000038 -0.03 69.24 75. D(C 3,C 2,C 1,H 11) 135.96 -0.000106 0.16 136.11 76. D(H 12,C 2,C 1,C 0) -164.97 0.000042 -0.03 -165.00 77. D(H 13,C 3,C 2,H 12) -178.74 0.000084 -0.14 -178.88 78. D(H 13,C 3,C 2,C 1) -1.52 0.000106 -0.26 -1.77 79. D(C 4,C 3,C 2,H 12) 0.89 0.000086 -0.13 0.75 80. D(C 4,C 3,C 2,C 1) 178.11 0.000107 -0.25 177.86 81. D(C 5,C 4,C 3,C 2) -179.64 -0.000008 0.05 -179.59 82. D(H 14,C 4,C 3,H 13) 179.99 0.000002 0.01 180.01 83. D(H 14,C 4,C 3,C 2) 0.36 0.000003 0.00 0.37 84. D(C 5,C 4,C 3,H 13) -0.01 -0.000009 0.05 0.05 85. D(H 16,C 5,C 4,H 14) 179.96 -0.000002 0.01 179.98 86. D(H 16,C 5,C 4,C 3) -0.04 0.000009 -0.03 -0.07 87. D(H 15,C 5,C 4,H 14) -0.09 0.000002 0.00 -0.09 88. D(H 15,C 5,C 4,C 3) 179.91 0.000013 -0.04 179.87 89. D(H 17,C 6,C 1,H 11) 50.66 -0.000070 -0.03 50.63 90. D(H 17,C 6,C 1,C 2) -64.55 0.000148 -0.24 -64.79 91. D(H 17,C 6,C 1,C 0) 168.04 0.000368 -0.27 167.77 92. D(C 7,C 6,C 1,H 11) -73.16 -0.000161 0.11 -73.06 93. D(C 7,C 6,C 1,C 2) 171.62 0.000057 -0.10 171.53 94. D(C 7,C 6,C 1,C 0) 44.21 0.000277 -0.13 44.09 95. D(C 8,C 7,C 6,H 18) 58.30 -0.000148 0.12 58.42 96. D(C 8,C 7,C 6,H 17) 175.81 0.000004 0.22 176.03 97. D(C 8,C 7,C 6,C 1) -61.30 -0.000222 0.18 -61.12 98. D(H 19,C 7,C 6,H 18) -64.41 -0.000027 -0.09 -64.50 99. D(H 19,C 7,C 6,H 17) 53.10 0.000125 0.01 53.11 100. D(H 19,C 7,C 6,C 1) 175.99 -0.000101 -0.03 175.96 101. D(H 21,C 8,C 7,H 20) 161.90 -0.000158 0.46 162.35 102. D(H 21,C 8,C 7,H 19) 44.98 -0.000236 0.52 45.50 103. D(H 21,C 8,C 7,C 6) -77.72 -0.000159 0.32 -77.40 104. D(C 9,C 8,C 7,H 20) -75.63 0.000140 0.06 -75.57 105. D(C 9,C 8,C 7,H 19) 167.46 0.000062 0.12 167.58 106. D(C 9,C 8,C 7,C 6) 44.75 0.000139 -0.08 44.68 107. D(H 23,C 9,C 8,H 21) -72.34 0.000134 -0.36 -72.70 108. D(H 23,C 9,C 8,C 7) 164.69 -0.000118 0.03 164.72 109. D(C 0,C 9,C 8,H 22) -137.29 -0.000204 -0.22 -137.51 110. D(C 0,C 9,C 8,H 21) 108.70 0.000196 -0.51 108.19 111. D(C 0,C 9,C 8,C 7) -14.27 -0.000056 -0.11 -14.38 112. D(H 23,C 9,C 0,H 10) -1.65 -0.000078 0.15 -1.50 113. D(H 23,C 9,C 0,C 1) 179.43 0.000005 0.12 179.55 114. D(C 8,C 9,C 0,H 10) 177.30 -0.000144 0.30 177.60 115. D(C 8,C 9,C 0,C 1) -1.63 -0.000061 0.27 -1.36 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.792 %) Internal coordinates : 0.000 s ( 1.530 %) B/P matrices and projection : 0.002 s (42.557 %) Hessian update/contruction : 0.000 s (11.199 %) Making the step : 0.001 s (27.697 %) Converting the step to Cartesian: 0.000 s ( 3.278 %) Storing new data : 0.000 s ( 1.011 %) Checking convergence : 0.000 s ( 1.284 %) Final printing : 0.000 s (10.598 %) Total time : 0.004 s Time for energy+gradient : 5.716 s Time for complete geometry iter : 6.433 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.646726 -1.098525 0.857145 C 0.318447 -0.824507 -0.592833 C -1.126961 -0.468742 -0.839579 C -2.022364 -0.052923 0.090027 C -3.395134 0.320307 -0.211009 C -4.296917 0.744308 0.704377 C 1.248836 0.269337 -1.177048 C 2.706764 0.043662 -0.761818 C 2.856876 0.100680 0.763910 C 1.772904 -0.674745 1.466176 H -0.086647 -1.696308 1.424624 H 0.513676 -1.765731 -1.165324 H -1.452038 -0.517608 -1.895871 H -1.706759 0.018993 1.146588 H -3.701309 0.244870 -1.270745 H -5.324502 1.016449 0.419934 H -4.031322 0.832933 1.770954 H 1.145296 0.299747 -2.281589 H 0.904192 1.256131 -0.797232 H 3.368588 0.791120 -1.246159 H 3.038039 -0.954198 -1.125338 H 2.841816 1.159776 1.114689 H 3.852673 -0.285354 1.073782 H 1.929118 -0.913763 2.532336 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.222134 -2.075911 1.619770 1 C 6.0000 0 12.011 0.601778 -1.558092 -1.120292 2 C 6.0000 0 12.011 -2.129648 -0.885794 -1.586575 3 C 6.0000 0 12.011 -3.821715 -0.100010 0.170127 4 C 6.0000 0 12.011 -6.415874 0.605292 -0.398750 5 C 6.0000 0 12.011 -8.119997 1.406539 1.331079 6 C 6.0000 0 12.011 2.359958 0.508974 -2.224298 7 C 6.0000 0 12.011 5.115042 0.082509 -1.439627 8 C 6.0000 0 12.011 5.398714 0.190257 1.443581 9 C 6.0000 0 12.011 3.350304 -1.275084 2.770670 10 H 1.0000 0 1.008 -0.163740 -3.205557 2.692149 11 H 1.0000 0 1.008 0.970707 -3.336747 -2.202143 12 H 1.0000 0 1.008 -2.743954 -0.978138 -3.582677 13 H 1.0000 0 1.008 -3.225307 0.035891 2.166738 14 H 1.0000 0 1.008 -6.994461 0.462737 -2.401359 15 H 1.0000 0 1.008 -10.061851 1.920810 0.793560 16 H 1.0000 0 1.008 -7.618095 1.574015 3.346618 17 H 1.0000 0 1.008 2.164296 0.566439 -4.311578 18 H 1.0000 0 1.008 1.708676 2.373743 -1.506550 19 H 1.0000 0 1.008 6.365709 1.494999 -2.354900 20 H 1.0000 0 1.008 5.741062 -1.803172 -2.126580 21 H 1.0000 0 1.008 5.370254 2.191659 2.106456 22 H 1.0000 0 1.008 7.280497 -0.539240 2.029154 23 H 1.0000 0 1.008 3.645505 -1.726762 4.785421 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.511717132058 0.00000000 0.00000000 C 2 1 0 1.508860249071 114.05514459 0.00000000 C 3 2 1 1.356031118142 126.35160358 17.81765009 C 4 3 2 1.454104749694 124.06695348 177.85955780 C 5 4 3 1.353115654263 124.71868320 180.40999925 C 2 1 3 1.550298418918 111.04007499 125.36264678 C 7 2 1 1.532611979454 111.40134912 44.09025599 C 8 7 2 1.534154455833 110.91902315 298.88588091 C 1 2 3 1.348623541596 123.88516364 220.96229744 H 1 2 3 1.103273490800 116.56523720 41.97551229 H 2 1 3 1.118821927683 107.48230408 242.34291618 H 3 2 1 1.106261463083 115.29151320 194.99884735 H 4 3 2 1.105033512003 119.13247571 358.22839870 H 5 4 3 1.105654983131 116.25346943 0.36752226 H 6 5 4 1.100408811393 121.66631088 179.86965890 H 6 5 4 1.102715452489 121.26506050 359.93382917 H 7 2 1 1.109799556248 109.77928735 167.77466757 H 7 2 1 1.112115064978 108.14235793 283.77831357 H 8 7 2 1.109635733137 110.48271281 175.95930641 H 8 7 2 1.112481216266 109.07570675 59.22088144 H 9 8 7 1.115776182188 110.28016705 282.60384237 H 9 8 7 1.112049133703 110.59962256 167.25311724 H 10 1 2 1.103734431923 119.10161451 179.55209375 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.856731371546 0.00000000 0.00000000 C 2 1 0 2.851332645104 114.05514459 0.00000000 C 3 2 1 2.562527442363 126.35160358 17.81765009 C 4 3 2 2.747859746956 124.06695348 177.85955780 C 5 4 3 2.557018014078 124.71868320 180.40999925 C 2 1 3 2.929639437605 111.04007499 125.36264678 C 7 2 1 2.896216910735 111.40134912 44.09025599 C 8 7 2 2.899131768659 110.91902315 298.88588091 C 1 2 3 2.548529151375 123.88516364 220.96229744 H 1 2 3 2.084884748428 116.56523720 41.97551229 H 2 1 3 2.114267035947 107.48230408 242.34291618 H 3 2 1 2.090531197738 115.29151320 194.99884735 H 4 3 2 2.088210706492 119.13247571 358.22839870 H 5 4 3 2.089385116722 116.25346943 0.36752226 H 6 5 4 2.079471288887 121.66631088 179.86965890 H 6 5 4 2.083830208847 121.26506050 359.93382917 H 7 2 1 2.097217224856 109.77928735 167.77466757 H 7 2 1 2.101592902216 108.14235793 283.77831357 H 8 7 2 2.096907644041 110.48271281 175.95930641 H 8 7 2 2.102284827874 109.07570675 59.22088144 H 9 8 7 2.108511411087 110.28016705 282.60384237 H 9 8 7 2.101468310163 110.59962256 167.25311724 H 10 1 2 2.085755800914 119.10161451 179.55209375 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4624 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11551 la=0 lb=0: 1540 shell pairs la=1 lb=0: 1740 shell pairs la=1 lb=1: 513 shell pairs la=2 lb=0: 502 shell pairs la=2 lb=1: 284 shell pairs la=2 lb=2: 45 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.52 MB left = 4086.48 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.642826060321 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.623e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104759 Total number of batches ... 1650 Average number of points per batch ... 63 Average number of grid points per atom ... 4365 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6296910188217453 0.00e+00 2.40e-04 1.71e-03 1.26e-04 0.2 *** Restarting incremental Fock matrix formation *** 2 -388.6297132706079083 -2.23e-05 9.72e-05 4.94e-04 1.14e-04 0.2 3 -388.6297148969573527 -1.63e-06 4.63e-05 3.02e-04 5.59e-05 0.2 4 -388.6297147672598840 1.30e-07 3.01e-05 2.43e-04 1.17e-04 0.1 5 -388.6297151056669463 -3.38e-07 2.64e-05 2.01e-04 7.04e-05 0.1 6 -388.6297149943625300 1.11e-07 1.88e-05 1.16e-04 9.60e-05 0.1 7 -388.6297151578937701 -1.64e-07 9.63e-06 1.17e-04 2.65e-05 0.1 8 -388.6297151241719803 3.37e-08 6.98e-06 8.71e-05 6.76e-05 0.1 9 -388.6297151654173376 -4.12e-08 2.08e-06 1.86e-05 2.30e-06 0.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62971516845221 Eh -10575.15218 eV Components: Nuclear Repulsion : 486.64282606032134 Eh 13242.22452 eV Electronic Energy : -875.27254122877355 Eh -23817.37670 eV One Electron Energy: -1487.49248177399977 Eh -40476.72823 eV Two Electron Energy: 612.21994054522622 Eh 16659.35153 eV Virial components: Potential Energy : -772.52852661496627 Eh -21021.56993 eV Kinetic Energy : 383.89881144651412 Eh 10446.41775 eV Virial Ratio : 2.01232330911396 DFT components: N(Alpha) : 37.000034734927 electrons N(Beta) : 37.000034734927 electrons N(Total) : 74.000069469855 electrons E(X) : -56.320172522733 Eh E(C) : -2.426751358016 Eh E(XC) : -58.746923880749 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.1245e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8634e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0799e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1607e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2995e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.3000e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023157839 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.652873007061 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000006644 -0.000289696 0.000288829 2 C : -0.000036695 -0.000180746 -0.000176350 3 C : -0.000240801 -0.000112121 -0.000268383 4 C : -0.000382546 0.000030097 0.000029052 5 C : -0.000326308 0.000080693 -0.000029092 6 C : -0.000299584 0.000112718 0.000129299 7 C : 0.000151304 0.000166657 -0.000347295 8 C : 0.000377763 0.000095826 -0.000189295 9 C : 0.000378415 0.000117521 0.000184650 10 C : 0.000256612 -0.000113853 0.000450870 11 H : -0.000005752 -0.000109304 0.000110248 12 H : -0.000026832 -0.000092698 -0.000070266 13 H : -0.000064300 -0.000025094 -0.000092273 14 H : -0.000107005 0.000020971 0.000039806 15 H : -0.000072929 0.000018207 -0.000011798 16 H : -0.000054446 0.000020313 0.000015002 17 H : -0.000068933 0.000027671 0.000033638 18 H : 0.000038947 0.000046600 -0.000137734 19 H : 0.000048378 0.000095184 -0.000080714 20 H : 0.000094637 0.000051380 -0.000060629 21 H : 0.000107566 0.000000106 -0.000061689 22 H : 0.000091457 0.000060128 0.000063147 23 H : 0.000101856 0.000009025 0.000050279 24 H : 0.000032550 -0.000029587 0.000130699 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0013374460 RMS gradient ... 0.0001576195 MAX gradient ... 0.0004508700 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000085253 0.000069259 0.000318679 2 C : 0.000732421 -0.000603529 -0.000135859 3 C : -0.000490172 0.000300104 -0.000003572 4 C : -0.000047469 -0.000011241 0.000152324 5 C : -0.000002789 -0.000018089 -0.000216413 6 C : 0.000251248 -0.000076879 0.000021035 7 C : -0.000387008 0.000353440 -0.000497575 8 C : 0.000453310 0.000238426 0.000386630 9 C : -0.000401063 -0.000244859 -0.000311061 10 C : 0.000022734 0.000064921 0.000023031 11 H : -0.000086954 -0.000041618 -0.000189639 12 H : -0.000122061 0.000016469 0.000027271 13 H : 0.000108280 -0.000027189 -0.000032511 14 H : 0.000063296 -0.000014237 -0.000012609 15 H : -0.000034870 0.000026253 0.000020164 16 H : -0.000042765 0.000016675 0.000052119 17 H : -0.000153713 0.000056462 0.000045002 18 H : -0.000146867 -0.000095842 0.000038173 19 H : 0.000168208 -0.000082823 0.000232769 20 H : -0.000014869 -0.000046097 -0.000072499 21 H : -0.000097388 -0.000014515 -0.000004954 22 H : 0.000221816 -0.000012990 0.000022940 23 H : 0.000043466 0.000122640 0.000148949 24 H : 0.000048462 0.000025257 -0.000012394 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0003320097 0.0000833610 -0.0002860959 Norm of the Cartesian gradient ... 0.0017630435 RMS gradient ... 0.0002077767 MAX gradient ... 0.0007324212 ------- TIMINGS ------- Total SCF gradient time .... 1.068 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.049 sec ( 4.5%) RI-J Coulomb gradient .... 0.223 sec ( 20.9%) XC gradient .... 0.756 sec ( 70.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 24 Number of internal coordinates .... 115 Current Energy .... -388.652873007 Eh Current gradient norm .... 0.001763043 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999937823 Lowest eigenvalues of augmented Hessian: -0.000007180 0.003498960 0.013824164 0.016946576 0.020154385 Length of the computed step .... 0.011151944 The final length of the internal step .... 0.011151944 Converting the step to Cartesian space: Initial RMS(Int)= 0.0010399241 Transforming coordinates: Iter 0: RMS(Cart)= 0.0017950156 RMS(Int)= 0.0010364680 done Storing new coordinates .... done The predicted energy change is .... -0.000003590 Previously predicted energy change .... -0.000030968 Actually observed energy change .... -0.000036046 Ratio of predicted to observed change .... 1.163957430 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000360458 0.0000050000 NO RMS gradient 0.0000970268 0.0001000000 YES MAX gradient 0.0003879447 0.0003000000 NO RMS step 0.0010399241 0.0020000000 YES MAX step 0.0033616911 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.12 Max(Dihed) 0.19 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) 1.5117 0.000029 0.0002 1.5119 2. B(C 2,C 1) 1.5089 0.000388 -0.0005 1.5084 3. B(C 3,C 2) 1.3560 0.000004 0.0002 1.3563 4. B(C 4,C 3) 1.4541 0.000003 -0.0002 1.4539 5. B(C 5,C 4) 1.3531 0.000037 0.0001 1.3532 6. B(C 6,C 1) 1.5503 0.000090 0.0001 1.5504 7. B(C 7,C 6) 1.5326 0.000280 -0.0004 1.5322 8. B(C 8,C 7) 1.5342 -0.000088 0.0005 1.5346 9. B(C 9,C 8) 1.5065 -0.000001 0.0001 1.5066 10. B(C 9,C 0) 1.3486 0.000036 -0.0000 1.3486 11. B(H 10,C 0) 1.1033 -0.000018 0.0001 1.1033 12. B(H 11,C 1) 1.1188 -0.000049 0.0001 1.1189 13. B(H 12,C 2) 1.1063 -0.000001 0.0000 1.1063 14. B(H 13,C 3) 1.1050 0.000005 0.0001 1.1051 15. B(H 14,C 4) 1.1057 -0.000010 0.0001 1.1057 16. B(H 15,C 5) 1.1004 0.000032 -0.0000 1.1004 17. B(H 16,C 5) 1.1027 0.000008 0.0000 1.1027 18. B(H 17,C 6) 1.1098 -0.000026 0.0001 1.1099 19. B(H 18,C 6) 1.1121 -0.000049 0.0001 1.1122 20. B(H 19,C 7) 1.1096 -0.000008 -0.0000 1.1096 21. B(H 20,C 7) 1.1125 -0.000014 0.0000 1.1125 22. B(H 21,C 8) 1.1158 -0.000004 -0.0000 1.1157 23. B(H 22,C 8) 1.1120 0.000036 -0.0001 1.1119 24. B(H 23,C 9) 1.1037 -0.000010 0.0000 1.1038 25. A(C 1,C 0,H 10) 116.57 -0.000165 0.04 116.60 26. A(C 1,C 0,C 9) 123.89 -0.000091 0.05 123.93 27. A(C 9,C 0,H 10) 119.54 0.000255 -0.09 119.46 28. A(C 0,C 1,H 11) 107.48 0.000051 -0.04 107.44 29. A(C 0,C 1,C 2) 114.06 -0.000129 0.04 114.09 30. A(C 2,C 1,C 6) 110.30 -0.000133 0.07 110.37 31. A(C 6,C 1,H 11) 107.22 0.000098 -0.08 107.14 32. A(C 2,C 1,H 11) 106.37 0.000007 0.01 106.38 33. A(C 0,C 1,C 6) 111.04 0.000121 -0.00 111.04 34. A(C 3,C 2,H 12) 118.30 0.000143 -0.03 118.27 35. A(C 1,C 2,H 12) 115.29 -0.000104 0.03 115.32 36. A(C 1,C 2,C 3) 126.35 -0.000039 0.00 126.36 37. A(C 2,C 3,C 4) 124.07 -0.000023 0.01 124.08 38. A(C 4,C 3,H 13) 116.80 0.000079 -0.03 116.77 39. A(C 2,C 3,H 13) 119.13 -0.000056 0.02 119.15 40. A(C 5,C 4,H 14) 119.03 -0.000010 0.01 119.04 41. A(C 3,C 4,H 14) 116.25 0.000079 -0.03 116.23 42. A(C 3,C 4,C 5) 124.72 -0.000069 0.01 124.73 43. A(H 15,C 5,H 16) 117.07 -0.000159 0.05 117.12 44. A(C 4,C 5,H 16) 121.27 0.000196 -0.05 121.21 45. A(C 4,C 5,H 15) 121.67 -0.000038 0.00 121.67 46. A(C 1,C 6,C 7) 111.40 -0.000141 0.06 111.46 47. A(C 7,C 6,H 18) 109.45 -0.000303 0.09 109.54 48. A(C 1,C 6,H 18) 108.14 0.000125 -0.01 108.14 49. A(C 7,C 6,H 17) 111.25 0.000173 -0.10 111.15 50. A(C 1,C 6,H 17) 109.78 -0.000067 0.03 109.81 51. A(H 17,C 6,H 18) 106.66 0.000226 -0.07 106.59 52. A(C 6,C 7,H 19) 110.48 0.000033 -0.02 110.47 53. A(C 8,C 7,H 20) 109.22 0.000016 -0.00 109.22 54. A(C 6,C 7,H 20) 109.08 -0.000067 0.01 109.09 55. A(C 8,C 7,H 19) 110.53 0.000064 -0.04 110.49 56. A(C 6,C 7,C 8) 110.92 -0.000072 0.06 110.98 57. A(H 19,C 7,H 20) 106.50 0.000027 -0.03 106.47 58. A(H 21,C 8,H 22) 104.71 -0.000208 0.12 104.83 59. A(C 7,C 8,C 9) 111.97 0.000154 -0.02 111.94 60. A(C 9,C 8,H 22) 109.62 -0.000011 0.01 109.63 61. A(C 7,C 8,H 22) 110.60 0.000087 -0.02 110.57 62. A(C 9,C 8,H 21) 109.41 0.000037 -0.06 109.35 63. A(C 7,C 8,H 21) 110.28 -0.000083 -0.02 110.26 64. A(C 0,C 9,C 8) 123.51 -0.000027 0.02 123.53 65. A(C 8,C 9,H 23) 117.38 -0.000049 0.00 117.39 66. A(C 0,C 9,H 23) 119.10 0.000076 -0.03 119.07 67. D(C 6,C 1,C 0,H 10) 167.34 -0.000090 0.01 167.35 68. D(C 6,C 1,C 0,C 9) -13.68 -0.000112 0.03 -13.64 69. D(C 2,C 1,C 0,H 10) 41.98 0.000091 -0.10 41.88 70. D(H 11,C 1,C 0,C 9) 103.31 0.000102 -0.09 103.22 71. D(C 2,C 1,C 0,C 9) -139.04 0.000069 -0.08 -139.12 72. D(C 3,C 2,C 1,C 6) -107.94 0.000013 0.04 -107.89 73. D(C 3,C 2,C 1,C 0) 17.82 -0.000034 0.12 17.93 74. D(H 12,C 2,C 1,C 6) 69.24 0.000022 0.00 69.25 75. D(C 3,C 2,C 1,H 11) 136.11 -0.000040 0.10 136.21 76. D(H 12,C 2,C 1,C 0) -165.00 -0.000024 0.08 -164.92 77. D(H 13,C 3,C 2,H 12) -178.88 0.000001 -0.01 -178.89 78. D(H 13,C 3,C 2,C 1) -1.77 0.000005 -0.05 -1.82 79. D(C 4,C 3,C 2,H 12) 0.75 -0.000001 -0.00 0.75 80. D(C 4,C 3,C 2,C 1) 177.86 0.000002 -0.04 177.82 81. D(C 5,C 4,C 3,C 2) -179.59 -0.000005 0.03 -179.56 82. D(H 14,C 4,C 3,H 13) -179.99 -0.000003 0.02 -179.98 83. D(H 14,C 4,C 3,C 2) 0.37 -0.000000 0.01 0.38 84. D(C 5,C 4,C 3,H 13) 0.05 -0.000007 0.03 0.08 85. D(H 16,C 5,C 4,H 14) 179.98 0.000001 0.00 179.98 86. D(H 16,C 5,C 4,C 3) -0.07 0.000006 -0.01 -0.08 87. D(H 15,C 5,C 4,H 14) -0.09 0.000004 -0.00 -0.09 88. D(H 15,C 5,C 4,C 3) 179.87 0.000009 -0.02 179.85 89. D(H 17,C 6,C 1,H 11) 50.63 0.000004 -0.08 50.55 90. D(H 17,C 6,C 1,C 2) -64.79 0.000010 -0.08 -64.87 91. D(H 17,C 6,C 1,C 0) 167.77 0.000189 -0.18 167.60 92. D(C 7,C 6,C 1,H 11) -73.05 -0.000072 -0.02 -73.07 93. D(C 7,C 6,C 1,C 2) 171.53 -0.000067 -0.02 171.51 94. D(C 7,C 6,C 1,C 0) 44.09 0.000113 -0.11 43.98 95. D(C 8,C 7,C 6,H 18) 58.43 -0.000108 0.14 58.57 96. D(C 8,C 7,C 6,H 17) 176.04 0.000085 0.04 176.08 97. D(C 8,C 7,C 6,C 1) -61.11 0.000022 0.06 -61.06 98. D(H 19,C 7,C 6,H 18) -64.50 -0.000163 0.15 -64.35 99. D(H 19,C 7,C 6,H 17) 53.11 0.000030 0.05 53.17 100. D(H 19,C 7,C 6,C 1) 175.96 -0.000033 0.07 176.03 101. D(H 21,C 8,C 7,H 20) 162.35 0.000009 0.07 162.42 102. D(H 21,C 8,C 7,H 19) 45.50 -0.000071 0.12 45.63 103. D(H 21,C 8,C 7,C 6) -77.40 -0.000108 0.13 -77.27 104. D(C 9,C 8,C 7,H 20) -75.57 0.000104 -0.03 -75.60 105. D(C 9,C 8,C 7,H 19) 167.58 0.000024 0.02 167.60 106. D(C 9,C 8,C 7,C 6) 44.68 -0.000013 0.03 44.71 107. D(H 23,C 9,C 8,H 21) -72.70 0.000024 -0.11 -72.81 108. D(H 23,C 9,C 8,C 7) 164.73 -0.000000 -0.03 164.70 109. D(C 0,C 9,C 8,H 22) -137.51 -0.000151 -0.07 -137.58 110. D(C 0,C 9,C 8,H 21) 108.19 0.000083 -0.19 108.00 111. D(C 0,C 9,C 8,C 7) -14.38 0.000059 -0.11 -14.49 112. D(H 23,C 9,C 0,H 10) -1.49 -0.000006 0.03 -1.46 113. D(H 23,C 9,C 0,C 1) 179.55 0.000020 0.01 179.56 114. D(C 8,C 9,C 0,H 10) 177.61 -0.000068 0.11 177.71 115. D(C 8,C 9,C 0,C 1) -1.35 -0.000041 0.09 -1.26 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.653 %) Internal coordinates : 0.000 s ( 0.777 %) B/P matrices and projection : 0.001 s (38.545 %) Hessian update/contruction : 0.000 s ( 9.543 %) Making the step : 0.001 s (32.204 %) Converting the step to Cartesian: 0.000 s ( 3.077 %) Storing new data : 0.000 s ( 0.777 %) Checking convergence : 0.000 s ( 1.150 %) Final printing : 0.000 s (13.273 %) Total time : 0.003 s Time for energy+gradient : 5.879 s Time for complete geometry iter : 6.446 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.647249 -1.099058 0.857000 C 0.317833 -0.824092 -0.592792 C -1.127408 -0.469460 -0.839380 C -2.022900 -0.052856 0.090154 C -3.395580 0.320141 -0.210758 C -4.297277 0.745381 0.704330 C 1.249083 0.269123 -1.177121 C 2.706591 0.044297 -0.761479 C 2.857323 0.100764 0.764637 C 1.773866 -0.676445 1.466000 H -0.085591 -1.696562 1.425586 H 0.513980 -1.765001 -1.165617 H -1.453168 -0.519011 -1.895433 H -1.707509 0.019888 1.146810 H -3.701646 0.243593 -1.270523 H -5.324797 1.017571 0.419713 H -4.030652 0.834761 1.770611 H 1.147679 0.298661 -2.281966 H 0.902888 1.256505 -0.800015 H 3.367914 0.792539 -1.245290 H 3.039212 -0.952910 -1.125704 H 2.839412 1.159648 1.115769 H 3.853447 -0.284772 1.073566 H 1.930050 -0.916795 2.531899 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.223123 -2.076919 1.619494 1 C 6.0000 0 12.011 0.600618 -1.557308 -1.120214 2 C 6.0000 0 12.011 -2.130493 -0.887151 -1.586198 3 C 6.0000 0 12.011 -3.822726 -0.099884 0.170366 4 C 6.0000 0 12.011 -6.416717 0.604979 -0.398275 5 C 6.0000 0 12.011 -8.120677 1.408566 1.330991 6 C 6.0000 0 12.011 2.360425 0.508569 -2.224437 7 C 6.0000 0 12.011 5.114715 0.083709 -1.438987 8 C 6.0000 0 12.011 5.399558 0.190417 1.444955 9 C 6.0000 0 12.011 3.352120 -1.278296 2.770339 10 H 1.0000 0 1.008 -0.161744 -3.206038 2.693967 11 H 1.0000 0 1.008 0.971281 -3.335369 -2.202696 12 H 1.0000 0 1.008 -2.746090 -0.980789 -3.581850 13 H 1.0000 0 1.008 -3.226724 0.037582 2.167157 14 H 1.0000 0 1.008 -6.995097 0.460324 -2.400940 15 H 1.0000 0 1.008 -10.062408 1.922930 0.793143 16 H 1.0000 0 1.008 -7.616828 1.577470 3.345970 17 H 1.0000 0 1.008 2.168799 0.564387 -4.312291 18 H 1.0000 0 1.008 1.706210 2.374449 -1.511809 19 H 1.0000 0 1.008 6.364435 1.497681 -2.353258 20 H 1.0000 0 1.008 5.743279 -1.800739 -2.127272 21 H 1.0000 0 1.008 5.365710 2.191418 2.108499 22 H 1.0000 0 1.008 7.281960 -0.538141 2.028746 23 H 1.0000 0 1.008 3.647266 -1.732492 4.784595 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.511957723563 0.00000000 0.00000000 C 2 1 0 1.508407391062 114.09558525 0.00000000 C 3 2 1 1.356280520575 126.35478032 17.93240198 C 4 3 2 1.453934910997 124.07751750 177.81765565 C 5 4 3 1.353245442212 124.73257446 180.43697071 C 2 1 3 1.550414500085 111.02390281 125.48005961 C 7 2 1 1.532198990013 111.44839788 43.97283220 C 8 7 2 1.534581425484 110.96585629 298.95038258 C 1 2 3 1.348610157495 123.91960709 220.88099217 H 1 2 3 1.103338756013 116.61014216 41.87821224 H 2 1 3 1.118888670226 107.44448786 242.33391423 H 3 2 1 1.106265503725 115.31927739 195.07571938 H 4 3 2 1.105117482331 119.14943441 358.18053327 H 5 4 3 1.105729308590 116.22715291 0.37917268 H 6 5 4 1.100404826955 121.66918681 179.84983797 H 6 5 4 1.102738657263 121.21320748 359.91967975 H 7 2 1 1.109881671676 109.81980713 167.59502483 H 7 2 1 1.112197373409 108.13324290 283.52829663 H 8 7 2 1.109633720882 110.46947400 176.03513018 H 8 7 2 1.112527812333 109.09391503 59.32827875 H 9 8 7 1.115728742980 110.26239088 282.73269856 H 9 8 7 1.111907499572 110.58162467 167.25679499 H 10 1 2 1.103767027908 119.08160628 179.56552800 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.857186023602 0.00000000 0.00000000 C 2 1 0 2.850476867489 114.09558525 0.00000000 C 3 2 1 2.562998744660 126.35478032 17.93240198 C 4 3 2 2.747538798331 124.07751750 177.81765565 C 5 4 3 2.557263277757 124.73257446 180.43697071 C 2 1 3 2.929858799221 111.02390281 125.48005961 C 7 2 1 2.895436473796 111.44839788 43.97283220 C 8 7 2 2.899938624368 110.96585629 298.95038258 C 1 2 3 2.548503859091 123.91960709 220.88099217 H 1 2 3 2.085008081806 116.61014216 41.87821224 H 2 1 3 2.114393161074 107.44448786 242.33391423 H 3 2 1 2.090538833444 115.31927739 195.07571938 H 4 3 2 2.088369387414 119.14943441 358.18053327 H 5 4 3 2.089525571484 116.22715291 0.37917268 H 6 5 4 2.079463759389 121.66918681 179.84983797 H 6 5 4 2.083874059515 121.21320748 359.91967975 H 7 2 1 2.097372400526 109.81980713 167.59502483 H 7 2 1 2.101748442609 108.13324290 283.52829663 H 8 7 2 2.096903841432 110.46947400 176.03513018 H 8 7 2 2.102372881680 109.09391503 59.32827875 H 9 8 7 2.108421763976 110.26239088 282.73269856 H 9 8 7 2.101200660444 110.58162467 167.25679499 H 10 1 2 2.085817398399 119.08160628 179.56552800 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4624 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11550 la=0 lb=0: 1540 shell pairs la=1 lb=0: 1740 shell pairs la=1 lb=1: 513 shell pairs la=2 lb=0: 502 shell pairs la=2 lb=1: 284 shell pairs la=2 lb=2: 45 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.52 MB left = 4086.48 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.600364400448 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.631e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104759 Total number of batches ... 1650 Average number of points per batch ... 63 Average number of grid points per atom ... 4365 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6297195417588455 0.00e+00 8.82e-05 6.11e-04 4.44e-05 0.3 *** Restarting incremental Fock matrix formation *** 2 -388.6297235121941185 -3.97e-06 3.73e-05 1.73e-04 4.45e-05 0.2 3 -388.6297238147988082 -3.03e-07 2.54e-05 2.93e-04 6.34e-05 0.2 4 -388.6297236637225296 1.51e-07 1.89e-05 2.22e-04 1.37e-04 0.2 5 -388.6297238582784530 -1.95e-07 9.53e-06 7.30e-05 1.48e-05 0.2 6 -388.6297238390130815 1.93e-08 6.23e-06 6.27e-05 2.94e-05 0.2 7 -388.6297238640180467 -2.50e-08 3.33e-06 2.79e-05 5.92e-06 0.1 8 -388.6297238590325378 4.99e-09 2.20e-06 1.66e-05 9.04e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62972386173624 Eh -10575.15242 eV Components: Nuclear Repulsion : 486.60036440044780 Eh 13241.06908 eV Electronic Energy : -875.23008826218404 Eh -23816.22149 eV One Electron Energy: -1487.40732891366451 Eh -40474.41110 eV Two Electron Energy: 612.17724065148047 Eh 16658.18960 eV Virial components: Potential Energy : -772.52710615873980 Eh -21021.53127 eV Kinetic Energy : 383.89738229700350 Eh 10446.37886 eV Virial Ratio : 2.01232710037359 DFT components: N(Alpha) : 37.000036049837 electrons N(Beta) : 37.000036049837 electrons N(Total) : 74.000072099673 electrons E(X) : -56.319854693642 Eh E(C) : -2.426716325944 Eh E(XC) : -58.746571019586 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.9855e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6623e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.2042e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.0149e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.0390e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2498e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023153998 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.652877859958 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000006816 -0.000289859 0.000288795 2 C : -0.000036830 -0.000180673 -0.000176427 3 C : -0.000240901 -0.000112309 -0.000268246 4 C : -0.000382477 0.000030160 0.000029082 5 C : -0.000326140 0.000080597 -0.000029013 6 C : -0.000299416 0.000112837 0.000129274 7 C : 0.000151313 0.000166648 -0.000347475 8 C : 0.000377666 0.000096043 -0.000189256 9 C : 0.000378344 0.000117568 0.000184813 10 C : 0.000256541 -0.000114237 0.000450767 11 H : -0.000005699 -0.000109298 0.000110308 12 H : -0.000026853 -0.000092574 -0.000070247 13 H : -0.000064338 -0.000025184 -0.000092204 14 H : -0.000106993 0.000021033 0.000039820 15 H : -0.000072908 0.000018180 -0.000011795 16 H : -0.000054441 0.000020339 0.000014993 17 H : -0.000068908 0.000027705 0.000033610 18 H : 0.000039056 0.000046562 -0.000137697 19 H : 0.000048226 0.000095386 -0.000080901 20 H : 0.000094577 0.000051461 -0.000060580 21 H : 0.000107570 0.000000161 -0.000061700 22 H : 0.000091442 0.000060099 0.000063222 23 H : 0.000101819 0.000009068 0.000050262 24 H : 0.000032533 -0.000029713 0.000130594 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0013374071 RMS gradient ... 0.0001576149 MAX gradient ... 0.0004507674 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000028062 0.000042019 0.000251732 2 C : 0.000303126 -0.000316105 -0.000159613 3 C : -0.000179965 0.000068810 -0.000137608 4 C : -0.000257885 0.000078834 0.000131163 5 C : 0.000154536 -0.000046805 -0.000112737 6 C : 0.000063141 -0.000005232 0.000096328 7 C : -0.000115508 0.000154964 -0.000293044 8 C : 0.000213999 0.000190978 0.000103788 9 C : -0.000094168 -0.000092328 -0.000031737 10 C : -0.000020004 -0.000029044 0.000039050 11 H : -0.000052703 -0.000023977 -0.000060115 12 H : -0.000052133 0.000038131 -0.000016748 13 H : 0.000069330 -0.000016993 -0.000024589 14 H : 0.000016020 -0.000005952 0.000042991 15 H : -0.000004679 0.000009175 -0.000023065 16 H : -0.000048151 0.000017700 0.000019290 17 H : -0.000074333 0.000030448 0.000042018 18 H : -0.000024774 -0.000020094 0.000007183 19 H : 0.000035854 -0.000050367 0.000133380 20 H : -0.000007322 -0.000062937 -0.000053724 21 H : -0.000046880 -0.000016233 -0.000043533 22 H : 0.000077529 -0.000003568 0.000001899 23 H : -0.000015754 0.000039630 0.000079196 24 H : 0.000032660 0.000018947 0.000008495 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0003315293 0.0000861801 -0.0002832363 Norm of the Cartesian gradient ... 0.0008940779 RMS gradient ... 0.0001053681 MAX gradient ... 0.0003161051 ------- TIMINGS ------- Total SCF gradient time .... 1.035 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.048 sec ( 4.7%) RI-J Coulomb gradient .... 0.227 sec ( 21.9%) XC gradient .... 0.701 sec ( 67.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 24 Number of internal coordinates .... 115 Current Energy .... -388.652877860 Eh Current gradient norm .... 0.000894078 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999968930 Lowest eigenvalues of augmented Hessian: -0.000002588 0.003497743 0.013809032 0.016458837 0.019499437 Length of the computed step .... 0.007883025 The final length of the internal step .... 0.007883025 Converting the step to Cartesian space: Initial RMS(Int)= 0.0007350958 Transforming coordinates: Iter 0: RMS(Cart)= 0.0012879676 RMS(Int)= 0.0007351041 done Storing new coordinates .... done The predicted energy change is .... -0.000001294 Previously predicted energy change .... -0.000003590 Actually observed energy change .... -0.000004853 Ratio of predicted to observed change .... 1.351597751 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000048529 0.0000050000 YES RMS gradient 0.0000600399 0.0001000000 YES MAX gradient 0.0002745835 0.0003000000 YES RMS step 0.0007350958 0.0020000000 YES MAX step 0.0029674562 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.07 Max(Dihed) 0.17 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************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) 1.5120 0.000177 -0.0002 1.5118 2. B(C 2,C 1) 1.5084 0.000275 -0.0005 1.5079 3. B(C 3,C 2) 1.3563 0.000248 -0.0001 1.3562 4. B(C 4,C 3) 1.4539 -0.000087 0.0001 1.4540 5. B(C 5,C 4) 1.3532 0.000154 -0.0001 1.3532 6. B(C 6,C 1) 1.5504 0.000122 -0.0001 1.5503 7. B(C 7,C 6) 1.5322 0.000140 -0.0003 1.5319 8. B(C 8,C 7) 1.5346 0.000097 0.0000 1.5346 9. B(C 9,C 8) 1.5066 0.000035 0.0000 1.5066 10. B(C 9,C 0) 1.3486 0.000017 -0.0000 1.3486 11. B(H 10,C 0) 1.1033 0.000016 -0.0000 1.1033 12. B(H 11,C 1) 1.1189 -0.000032 0.0001 1.1190 13. B(H 12,C 2) 1.1063 0.000003 0.0000 1.1063 14. B(H 13,C 3) 1.1051 0.000045 -0.0000 1.1051 15. B(H 14,C 4) 1.1057 0.000024 -0.0000 1.1057 16. B(H 15,C 5) 1.1004 0.000045 -0.0001 1.1003 17. B(H 16,C 5) 1.1027 0.000022 -0.0000 1.1027 18. B(H 17,C 6) 1.1099 -0.000004 0.0000 1.1099 19. B(H 18,C 6) 1.1122 -0.000013 0.0000 1.1122 20. B(H 19,C 7) 1.1096 -0.000023 0.0000 1.1097 21. B(H 20,C 7) 1.1125 0.000015 -0.0000 1.1125 22. B(H 21,C 8) 1.1157 0.000001 -0.0000 1.1157 23. B(H 22,C 8) 1.1119 -0.000008 -0.0000 1.1119 24. B(H 23,C 9) 1.1038 0.000009 -0.0000 1.1038 25. A(C 1,C 0,H 10) 116.61 -0.000067 0.03 116.64 26. A(C 1,C 0,C 9) 123.92 -0.000024 0.01 123.93 27. A(C 9,C 0,H 10) 119.46 0.000091 -0.04 119.42 28. A(C 0,C 1,H 11) 107.44 0.000047 -0.04 107.40 29. A(C 0,C 1,C 2) 114.10 -0.000057 0.03 114.13 30. A(C 2,C 1,C 6) 110.37 -0.000033 0.05 110.42 31. A(C 6,C 1,H 11) 107.14 0.000022 -0.04 107.10 32. A(C 2,C 1,H 11) 106.38 -0.000000 -0.00 106.37 33. A(C 0,C 1,C 6) 111.02 0.000027 0.00 111.03 34. A(C 3,C 2,H 12) 118.27 0.000076 -0.03 118.24 35. A(C 1,C 2,H 12) 115.32 -0.000087 0.03 115.35 36. A(C 1,C 2,C 3) 126.35 0.000011 -0.00 126.35 37. A(C 2,C 3,C 4) 124.08 0.000011 0.00 124.08 38. A(C 4,C 3,H 13) 116.77 -0.000000 -0.01 116.76 39. A(C 2,C 3,H 13) 119.15 -0.000011 0.01 119.16 40. A(C 5,C 4,H 14) 119.04 0.000010 0.00 119.04 41. A(C 3,C 4,H 14) 116.23 0.000009 -0.01 116.22 42. A(C 3,C 4,C 5) 124.73 -0.000019 0.01 124.74 43. A(H 15,C 5,H 16) 117.12 -0.000081 0.03 117.15 44. A(C 4,C 5,H 16) 121.21 0.000103 -0.04 121.17 45. A(C 4,C 5,H 15) 121.67 -0.000022 0.00 121.67 46. A(C 1,C 6,C 7) 111.45 -0.000042 0.03 111.48 47. A(C 7,C 6,H 18) 109.54 -0.000106 0.05 109.59 48. A(C 1,C 6,H 18) 108.13 0.000004 0.02 108.16 49. A(C 7,C 6,H 17) 111.15 0.000045 -0.06 111.10 50. A(C 1,C 6,H 17) 109.82 0.000002 0.01 109.83 51. A(H 17,C 6,H 18) 106.59 0.000101 -0.06 106.52 52. A(C 6,C 7,H 19) 110.47 0.000020 -0.02 110.45 53. A(C 8,C 7,H 20) 109.22 0.000052 -0.01 109.21 54. A(C 6,C 7,H 20) 109.09 -0.000059 0.03 109.13 55. A(C 8,C 7,H 19) 110.50 0.000042 -0.04 110.47 56. A(C 6,C 7,C 8) 110.97 -0.000040 0.03 111.00 57. A(H 19,C 7,H 20) 106.47 -0.000016 -0.01 106.46 58. A(H 21,C 8,H 22) 104.83 -0.000069 0.07 104.90 59. A(C 7,C 8,C 9) 111.92 0.000090 -0.03 111.89 60. A(C 9,C 8,H 22) 109.64 -0.000046 0.02 109.65 61. A(C 7,C 8,H 22) 110.58 0.000061 -0.03 110.56 62. A(C 9,C 8,H 21) 109.36 0.000007 -0.02 109.34 63. A(C 7,C 8,H 21) 110.26 -0.000054 0.00 110.26 64. A(C 0,C 9,C 8) 123.52 -0.000018 0.01 123.52 65. A(C 8,C 9,H 23) 117.40 -0.000036 0.01 117.41 66. A(C 0,C 9,H 23) 119.08 0.000053 -0.02 119.06 67. D(C 6,C 1,C 0,H 10) 167.36 -0.000038 0.03 167.39 68. D(C 6,C 1,C 0,C 9) -13.64 -0.000042 0.03 -13.61 69. D(C 2,C 1,C 0,H 10) 41.88 0.000030 -0.06 41.82 70. D(H 11,C 1,C 0,C 9) 103.21 0.000028 -0.04 103.17 71. D(C 2,C 1,C 0,C 9) -139.12 0.000026 -0.06 -139.18 72. D(C 3,C 2,C 1,C 6) -107.89 0.000009 0.02 -107.87 73. D(C 3,C 2,C 1,C 0) 17.93 -0.000026 0.08 18.02 74. D(H 12,C 2,C 1,C 6) 69.25 0.000009 0.01 69.26 75. D(C 3,C 2,C 1,H 11) 136.21 -0.000000 0.05 136.26 76. D(H 12,C 2,C 1,C 0) -164.92 -0.000026 0.08 -164.85 77. D(H 13,C 3,C 2,H 12) -178.89 -0.000007 0.00 -178.89 78. D(H 13,C 3,C 2,C 1) -1.82 -0.000010 -0.00 -1.82 79. D(C 4,C 3,C 2,H 12) 0.75 -0.000011 0.01 0.76 80. D(C 4,C 3,C 2,C 1) 177.82 -0.000015 0.01 177.83 81. D(C 5,C 4,C 3,C 2) -179.56 0.000001 0.01 -179.55 82. D(H 14,C 4,C 3,H 13) -179.98 -0.000003 0.02 -179.96 83. D(H 14,C 4,C 3,C 2) 0.38 0.000001 0.01 0.38 84. D(C 5,C 4,C 3,H 13) 0.08 -0.000004 0.02 0.10 85. D(H 16,C 5,C 4,H 14) 179.98 0.000002 -0.00 179.98 86. D(H 16,C 5,C 4,C 3) -0.08 0.000003 -0.01 -0.09 87. D(H 15,C 5,C 4,H 14) -0.09 0.000002 -0.00 -0.10 88. D(H 15,C 5,C 4,C 3) 179.85 0.000003 -0.01 179.84 89. D(H 17,C 6,C 1,H 11) 50.55 -0.000011 -0.05 50.50 90. D(H 17,C 6,C 1,C 2) -64.87 -0.000006 -0.05 -64.91 91. D(H 17,C 6,C 1,C 0) 167.60 0.000074 -0.13 167.47 92. D(C 7,C 6,C 1,H 11) -73.07 -0.000041 -0.01 -73.08 93. D(C 7,C 6,C 1,C 2) 171.51 -0.000036 -0.01 171.50 94. D(C 7,C 6,C 1,C 0) 43.97 0.000044 -0.08 43.89 95. D(C 8,C 7,C 6,H 18) 58.57 -0.000060 0.13 58.70 96. D(C 8,C 7,C 6,H 17) 176.09 0.000025 0.05 176.14 97. D(C 8,C 7,C 6,C 1) -61.05 0.000030 0.05 -61.00 98. D(H 19,C 7,C 6,H 18) -64.35 -0.000101 0.17 -64.18 99. D(H 19,C 7,C 6,H 17) 53.17 -0.000015 0.09 53.26 100. D(H 19,C 7,C 6,C 1) 176.04 -0.000010 0.09 176.12 101. D(H 21,C 8,C 7,H 20) 162.43 0.000011 0.01 162.44 102. D(H 21,C 8,C 7,H 19) 45.63 -0.000025 0.04 45.67 103. D(H 21,C 8,C 7,C 6) -77.27 -0.000053 0.06 -77.20 104. D(C 9,C 8,C 7,H 20) -75.60 0.000043 -0.05 -75.64 105. D(C 9,C 8,C 7,H 19) 167.60 0.000007 -0.01 167.59 106. D(C 9,C 8,C 7,C 6) 44.71 -0.000020 0.01 44.72 107. D(H 23,C 9,C 8,H 21) -72.81 0.000012 -0.07 -72.88 108. D(H 23,C 9,C 8,C 7) 164.70 0.000015 -0.03 164.67 109. D(C 0,C 9,C 8,H 22) -137.58 -0.000074 -0.03 -137.60 110. D(C 0,C 9,C 8,H 21) 108.00 0.000030 -0.10 107.89 111. D(C 0,C 9,C 8,C 7) -14.49 0.000033 -0.07 -14.56 112. D(H 23,C 9,C 0,H 10) -1.46 -0.000001 0.02 -1.44 113. D(H 23,C 9,C 0,C 1) 179.57 0.000005 0.02 179.59 114. D(C 8,C 9,C 0,H 10) 177.72 -0.000020 0.05 177.77 115. D(C 8,C 9,C 0,C 1) -1.26 -0.000014 0.05 -1.20 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.718 %) Internal coordinates : 0.000 s ( 0.784 %) B/P matrices and projection : 0.001 s (38.590 %) Hessian update/contruction : 0.000 s ( 9.729 %) Making the step : 0.001 s (32.648 %) Converting the step to Cartesian: 0.000 s ( 2.906 %) Storing new data : 0.000 s ( 0.816 %) Checking convergence : 0.000 s ( 1.077 %) Final printing : 0.000 s (12.733 %) Total time : 0.003 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 11 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.647379 -1.099217 0.856867 C 0.317340 -0.823428 -0.592442 C -1.127542 -0.469481 -0.839018 C -2.022904 -0.052382 0.090267 C -3.395855 0.319892 -0.210653 C -4.297496 0.745811 0.704061 C 1.249144 0.269017 -1.176946 C 2.706314 0.044601 -0.761169 C 2.857562 0.100621 0.764947 C 1.774394 -0.677528 1.465739 H -0.085060 -1.696685 1.426001 H 0.513810 -1.764348 -1.165304 H -1.453908 -0.519712 -1.894852 H -1.707504 0.021282 1.146825 H -3.701995 0.242145 -1.270300 H -5.325061 1.017500 0.419382 H -4.030095 0.836075 1.770053 H 1.148871 0.297636 -2.281968 H 0.902379 1.257130 -0.802162 H 3.367200 0.793726 -1.244323 H 3.040069 -0.952043 -1.125828 H 2.838334 1.159287 1.116549 H 3.853951 -0.284909 1.072922 H 1.930670 -0.919082 2.531350 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.223370 -2.077219 1.619244 1 C 6.0000 0 12.011 0.599685 -1.556054 -1.119554 2 C 6.0000 0 12.011 -2.130745 -0.887190 -1.585514 3 C 6.0000 0 12.011 -3.822734 -0.098987 0.170581 4 C 6.0000 0 12.011 -6.417237 0.604509 -0.398077 5 C 6.0000 0 12.011 -8.121090 1.409378 1.330483 6 C 6.0000 0 12.011 2.360540 0.508368 -2.224106 7 C 6.0000 0 12.011 5.114192 0.084283 -1.438401 8 C 6.0000 0 12.011 5.400010 0.190146 1.445539 9 C 6.0000 0 12.011 3.353119 -1.280342 2.769846 10 H 1.0000 0 1.008 -0.160740 -3.206270 2.694752 11 H 1.0000 0 1.008 0.970960 -3.334135 -2.202105 12 H 1.0000 0 1.008 -2.747489 -0.982113 -3.580752 13 H 1.0000 0 1.008 -3.226715 0.040216 2.167185 14 H 1.0000 0 1.008 -6.995757 0.457588 -2.400519 15 H 1.0000 0 1.008 -10.062907 1.922796 0.792517 16 H 1.0000 0 1.008 -7.615776 1.579953 3.344915 17 H 1.0000 0 1.008 2.171051 0.562451 -4.312294 18 H 1.0000 0 1.008 1.705250 2.375631 -1.515866 19 H 1.0000 0 1.008 6.363086 1.499924 -2.351430 20 H 1.0000 0 1.008 5.744898 -1.799101 -2.127507 21 H 1.0000 0 1.008 5.363674 2.190735 2.109971 22 H 1.0000 0 1.008 7.282911 -0.538399 2.027529 23 H 1.0000 0 1.008 3.648438 -1.736814 4.783558 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.511781439017 0.00000000 0.00000000 C 2 1 0 1.507899438187 114.12785364 0.00000000 C 3 2 1 1.356177190313 126.35319683 18.01677109 C 4 3 2 1.454007429898 124.07906865 177.82608616 C 5 4 3 1.353168489166 124.74049046 180.44661884 C 2 1 3 1.550271192556 111.02573614 125.57070719 C 7 2 1 1.531854362521 111.48048163 43.88858227 C 8 7 2 1.534614731827 110.99723494 299.00111747 C 1 2 3 1.348595210329 123.93339150 220.82158297 H 1 2 3 1.103335328941 116.63954822 41.82119593 H 2 1 3 1.118973300767 107.40160212 242.34892385 H 3 2 1 1.106265970931 115.34686647 195.15351240 H 4 3 2 1.105086798221 119.15705849 358.17715869 H 5 4 3 1.105719923960 116.21673917 0.38421663 H 6 5 4 1.100340104452 121.67342251 179.84022631 H 6 5 4 1.102718759865 121.17499892 359.91103047 H 7 2 1 1.109930637365 109.83029273 167.46813059 H 7 2 1 1.112239369447 108.15555242 283.34405764 H 8 7 2 1.109683365513 110.45374449 176.12244079 H 8 7 2 1.112505113002 109.12633864 59.41274029 H 9 8 7 1.115691324696 110.26347585 282.79559668 H 9 8 7 1.111877390129 110.55560595 167.25074272 H 10 1 2 1.103764680309 119.06297618 179.58737431 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.856852894087 0.00000000 0.00000000 C 2 1 0 2.849516975668 114.12785364 0.00000000 C 3 2 1 2.562803478762 126.35319683 18.01677109 C 4 3 2 2.747675839195 124.07906865 177.82608616 C 5 4 3 2.557117857575 124.74049046 180.44661884 C 2 1 3 2.929587987238 111.02573614 125.57070719 C 7 2 1 2.894785222218 111.48048163 43.88858227 C 8 7 2 2.900001564234 110.99723494 299.00111747 C 1 2 3 2.548475613041 123.93339150 220.82158297 H 1 2 3 2.085001605578 116.63954822 41.82119593 H 2 1 3 2.114553089620 107.40160212 242.34892385 H 3 2 1 2.090539716336 115.34686647 195.15351240 H 4 3 2 2.088311402850 119.15705849 358.17715869 H 5 4 3 2.089507837104 116.21673917 0.38421663 H 6 5 4 2.079341451585 121.67342251 179.84022631 H 6 5 4 2.083836458883 121.17499892 359.91103047 H 7 2 1 2.097464932268 109.83029273 167.46813059 H 7 2 1 2.101827803621 108.15555242 283.34405764 H 8 7 2 2.096997656187 110.45374449 176.12244079 H 8 7 2 2.102329986161 109.12633864 59.41274029 H 9 8 7 2.108351053668 110.26347585 282.79559668 H 9 8 7 2.101143761843 110.55560595 167.25074272 H 10 1 2 2.085812962079 119.06297618 179.58737431 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4624 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11551 la=0 lb=0: 1540 shell pairs la=1 lb=0: 1740 shell pairs la=1 lb=1: 513 shell pairs la=2 lb=0: 502 shell pairs la=2 lb=1: 284 shell pairs la=2 lb=2: 45 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.52 MB left = 4086.48 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.609985204219 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.628e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.007 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104761 Total number of batches ... 1650 Average number of points per batch ... 63 Average number of grid points per atom ... 4365 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 644 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 210 Nuclear Repulsion ENuc .... 486.6099852042 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6297233596384899 0.00e+00 6.56e-05 5.04e-04 4.37e-05 0.2 *** Restarting incremental Fock matrix formation *** 2 -388.6297255921439842 -2.23e-06 2.99e-05 1.68e-04 4.23e-05 0.2 3 -388.6297257138405143 -1.22e-07 2.52e-05 2.78e-04 7.17e-05 0.1 4 -388.6297256696528279 4.42e-08 1.85e-05 1.55e-04 8.97e-05 0.1 5 -388.6297257993934977 -1.30e-07 1.08e-05 1.52e-04 2.32e-05 0.1 6 -388.6297257696351721 2.98e-08 7.77e-06 1.06e-04 4.27e-05 0.1 7 -388.6297258109514701 -4.13e-08 4.01e-06 4.88e-05 4.71e-06 0.1 8 -388.6297258082041139 2.75e-09 2.55e-06 3.08e-05 6.63e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62972581324760 Eh -10575.15247 eV Components: Nuclear Repulsion : 486.60998520421862 Eh 13241.33087 eV Electronic Energy : -875.23971101746622 Eh -23816.48334 eV One Electron Energy: -1487.42599117635700 Eh -40474.91893 eV Two Electron Energy: 612.18628015889078 Eh 16658.43558 eV Virial components: Potential Energy : -772.52925701356583 Eh -21021.58980 eV Kinetic Energy : 383.89953120031822 Eh 10446.43733 eV Virial Ratio : 2.01232143888829 DFT components: N(Alpha) : 37.000036839029 electrons N(Beta) : 37.000036839029 electrons N(Total) : 74.000073678058 electrons E(X) : -56.320359127719 Eh E(C) : -2.426751207384 Eh E(XC) : -58.747110335103 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.7474e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.0801e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.5495e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.7566e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.6350e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3070e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.909879 -269.6615 1 2.0000 -9.900532 -269.4072 2 2.0000 -9.900372 -269.4028 3 2.0000 -9.900348 -269.4022 4 2.0000 -9.898603 -269.3547 5 2.0000 -9.897744 -269.3313 6 2.0000 -9.895679 -269.2751 7 2.0000 -9.895168 -269.2612 8 2.0000 -9.892640 -269.1924 9 2.0000 -9.892502 -269.1887 10 2.0000 -0.759284 -20.6612 11 2.0000 -0.718549 -19.5527 12 2.0000 -0.682665 -18.5763 13 2.0000 -0.661642 -18.0042 14 2.0000 -0.630810 -17.1652 15 2.0000 -0.563887 -15.3441 16 2.0000 -0.535103 -14.5609 17 2.0000 -0.507235 -13.8026 18 2.0000 -0.487259 -13.2590 19 2.0000 -0.452541 -12.3143 20 2.0000 -0.440182 -11.9780 21 2.0000 -0.408789 -11.1237 22 2.0000 -0.402953 -10.9649 23 2.0000 -0.386392 -10.5143 24 2.0000 -0.364950 -9.9308 25 2.0000 -0.362000 -9.8505 26 2.0000 -0.348699 -9.4886 27 2.0000 -0.341087 -9.2814 28 2.0000 -0.333327 -9.0703 29 2.0000 -0.321097 -8.7375 30 2.0000 -0.300246 -8.1701 31 2.0000 -0.286690 -7.8012 32 2.0000 -0.285753 -7.7757 33 2.0000 -0.276641 -7.5278 34 2.0000 -0.266307 -7.2466 35 2.0000 -0.216153 -5.8818 36 2.0000 -0.194838 -5.3018 37 0.0000 -0.056543 -1.5386 38 0.0000 -0.019992 -0.5440 39 0.0000 0.033238 0.9045 40 0.0000 0.038303 1.0423 41 0.0000 0.046887 1.2759 42 0.0000 0.065494 1.7822 43 0.0000 0.070564 1.9202 44 0.0000 0.078612 2.1391 45 0.0000 0.080954 2.2029 46 0.0000 0.100569 2.7366 47 0.0000 0.105552 2.8722 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.039754 1 C : 0.027990 2 C : -0.075286 3 C : 0.014610 4 C : -0.011856 5 C : -0.056643 6 C : -0.009494 7 C : -0.001091 8 C : 0.043457 9 C : -0.092890 10 H : 0.005008 11 H : 0.025450 12 H : -0.002839 13 H : -0.001202 14 H : -0.000762 15 H : 0.032011 16 H : 0.025342 17 H : 0.010638 18 H : 0.022010 19 H : 0.014598 20 H : 0.017468 21 H : 0.029811 22 H : 0.021749 23 H : 0.001675 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.158269 s : 3.158269 pz : 0.946994 p : 2.850711 px : 0.934638 py : 0.969079 dz2 : 0.007472 d : 0.030773 dxz : 0.008724 dyz : 0.005803 dx2y2 : 0.003939 dxy : 0.004836 1 C s : 2.963471 s : 2.963471 pz : 1.000650 p : 2.967436 px : 0.966655 py : 1.000132 dz2 : 0.008610 d : 0.041103 dxz : 0.007415 dyz : 0.008697 dx2y2 : 0.009167 dxy : 0.007214 2 C s : 3.216098 s : 3.216098 pz : 0.905072 p : 2.828169 px : 0.934542 py : 0.988555 dz2 : 0.008531 d : 0.031018 dxz : 0.008388 dyz : 0.002804 dx2y2 : 0.005286 dxy : 0.006009 3 C s : 3.157677 s : 3.157677 pz : 0.922355 p : 2.795952 px : 0.894945 py : 0.978652 dz2 : 0.008466 d : 0.031761 dxz : 0.008818 dyz : 0.003060 dx2y2 : 0.005650 dxy : 0.005766 4 C s : 3.158347 s : 3.158347 pz : 0.910191 p : 2.820600 px : 0.940873 py : 0.969536 dz2 : 0.008966 d : 0.032910 dxz : 0.008678 dyz : 0.002988 dx2y2 : 0.006085 dxy : 0.006193 5 C s : 3.133904 s : 3.133904 pz : 0.941450 p : 2.900423 px : 0.947632 py : 1.011341 dz2 : 0.007830 d : 0.022316 dxz : 0.005795 dyz : 0.002470 dx2y2 : 0.003525 dxy : 0.002695 6 C s : 3.046569 s : 3.046569 pz : 0.978661 p : 2.930612 px : 0.952498 py : 0.999454 dz2 : 0.008687 d : 0.032312 dxz : 0.004584 dyz : 0.003458 dx2y2 : 0.007936 dxy : 0.007648 7 C s : 3.015915 s : 3.015915 pz : 0.988056 p : 2.952518 px : 0.975584 py : 0.988878 dz2 : 0.007789 d : 0.032658 dxz : 0.007167 dyz : 0.005768 dx2y2 : 0.005480 dxy : 0.006454 8 C s : 2.959873 s : 2.959873 pz : 0.970102 p : 2.963687 px : 0.991100 py : 1.002485 dz2 : 0.007695 d : 0.032982 dxz : 0.006695 dyz : 0.006645 dx2y2 : 0.007520 dxy : 0.004427 9 C s : 3.176792 s : 3.176792 pz : 0.895627 p : 2.884266 px : 0.998975 py : 0.989664 dz2 : 0.008222 d : 0.031832 dxz : 0.006974 dyz : 0.003431 dx2y2 : 0.006946 dxy : 0.006260 10 H s : 0.972606 s : 0.972606 pz : 0.006212 p : 0.022387 px : 0.008607 py : 0.007568 11 H s : 0.953106 s : 0.953106 pz : 0.006437 p : 0.021444 px : 0.004621 py : 0.010386 12 H s : 0.980578 s : 0.980578 pz : 0.012900 p : 0.022261 px : 0.004605 py : 0.004757 13 H s : 0.978477 s : 0.978477 pz : 0.013228 p : 0.022726 px : 0.004776 py : 0.004723 14 H s : 0.978517 s : 0.978517 pz : 0.013067 p : 0.022246 px : 0.004625 py : 0.004553 15 H s : 0.944845 s : 0.944845 pz : 0.004877 p : 0.023145 px : 0.012584 py : 0.005684 16 H s : 0.951529 s : 0.951529 pz : 0.013165 p : 0.023129 px : 0.004894 py : 0.005070 17 H s : 0.967769 s : 0.967769 pz : 0.012892 p : 0.021593 px : 0.004078 py : 0.004623 18 H s : 0.956378 s : 0.956378 pz : 0.005816 p : 0.021613 px : 0.004877 py : 0.010919 19 H s : 0.963765 s : 0.963765 pz : 0.005718 p : 0.021637 px : 0.007235 py : 0.008683 20 H s : 0.960801 s : 0.960801 pz : 0.005078 p : 0.021731 px : 0.005217 py : 0.011436 21 H s : 0.948005 s : 0.948005 pz : 0.004934 p : 0.022184 px : 0.005055 py : 0.012195 22 H s : 0.956286 s : 0.956286 pz : 0.004662 p : 0.021965 px : 0.011261 py : 0.006042 23 H s : 0.976297 s : 0.976297 pz : 0.012998 p : 0.022028 px : 0.004043 py : 0.004987 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.043615 1 C : -0.046606 2 C : -0.019862 3 C : -0.047762 4 C : -0.035176 5 C : -0.065636 6 C : -0.030755 7 C : -0.043751 8 C : -0.049954 9 C : -0.043841 10 H : 0.028548 11 H : 0.044799 12 H : 0.025503 13 H : 0.030602 14 H : 0.030947 15 H : 0.028269 16 H : 0.025665 17 H : 0.026734 18 H : 0.028947 19 H : 0.028808 20 H : 0.027876 21 H : 0.037303 22 H : 0.035344 23 H : 0.027613 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.881324 s : 2.881324 pz : 1.023976 p : 3.078797 px : 1.050330 py : 1.004491 dz2 : 0.021460 d : 0.083493 dxz : 0.025732 dyz : 0.013564 dx2y2 : 0.009790 dxy : 0.012947 1 C s : 2.840589 s : 2.840589 pz : 1.041486 p : 3.102080 px : 1.022468 py : 1.038126 dz2 : 0.024106 d : 0.103937 dxz : 0.016557 dyz : 0.021660 dx2y2 : 0.022743 dxy : 0.018871 2 C s : 2.887508 s : 2.887508 pz : 1.055051 p : 3.049270 px : 1.023956 py : 0.970263 dz2 : 0.024685 d : 0.083084 dxz : 0.024701 dyz : 0.006689 dx2y2 : 0.013903 dxy : 0.013107 3 C s : 2.875758 s : 2.875758 pz : 1.060172 p : 3.084960 px : 1.037183 py : 0.987605 dz2 : 0.024815 d : 0.087043 dxz : 0.026368 dyz : 0.007285 dx2y2 : 0.014874 dxy : 0.013701 4 C s : 2.879506 s : 2.879506 pz : 1.058484 p : 3.066955 px : 1.042990 py : 0.965480 dz2 : 0.025608 d : 0.088715 dxz : 0.025843 dyz : 0.007150 dx2y2 : 0.015496 dxy : 0.014618 5 C s : 2.899804 s : 2.899804 pz : 1.055019 p : 3.103246 px : 1.046497 py : 1.001729 dz2 : 0.022337 d : 0.062587 dxz : 0.018075 dyz : 0.006082 dx2y2 : 0.009341 dxy : 0.006751 6 C s : 2.852575 s : 2.852575 pz : 1.046019 p : 3.094914 px : 1.011227 py : 1.037667 dz2 : 0.023280 d : 0.083266 dxz : 0.011422 dyz : 0.008894 dx2y2 : 0.020707 dxy : 0.018963 7 C s : 2.846952 s : 2.846952 pz : 1.022770 p : 3.112694 px : 1.028352 py : 1.061572 dz2 : 0.022607 d : 0.084105 dxz : 0.016040 dyz : 0.013292 dx2y2 : 0.016058 dxy : 0.016108 8 C s : 2.843638 s : 2.843638 pz : 1.027304 p : 3.120384 px : 1.039680 py : 1.053399 dz2 : 0.022709 d : 0.085933 dxz : 0.016497 dyz : 0.014625 dx2y2 : 0.019792 dxy : 0.012309 9 C s : 2.881877 s : 2.881877 pz : 1.033169 p : 3.077539 px : 1.049888 py : 0.994482 dz2 : 0.022797 d : 0.084425 dxz : 0.021788 dyz : 0.008889 dx2y2 : 0.015293 dxy : 0.015657 10 H s : 0.903623 s : 0.903623 pz : 0.020318 p : 0.067829 px : 0.024895 py : 0.022617 11 H s : 0.889948 s : 0.889948 pz : 0.019712 p : 0.065253 px : 0.013679 py : 0.031862 12 H s : 0.907478 s : 0.907478 pz : 0.038359 p : 0.067019 px : 0.014462 py : 0.014198 13 H s : 0.902623 s : 0.902623 pz : 0.039283 p : 0.066775 px : 0.014219 py : 0.013273 14 H s : 0.904720 s : 0.904720 pz : 0.038397 p : 0.064333 px : 0.013298 py : 0.012638 15 H s : 0.904165 s : 0.904165 pz : 0.013342 p : 0.067566 px : 0.037526 py : 0.016699 16 H s : 0.906970 s : 0.906970 pz : 0.039405 p : 0.067365 px : 0.013185 py : 0.014775 17 H s : 0.908569 s : 0.908569 pz : 0.039271 p : 0.064697 px : 0.012959 py : 0.012468 18 H s : 0.906214 s : 0.906214 pz : 0.015147 p : 0.064839 px : 0.015123 py : 0.034569 19 H s : 0.906707 s : 0.906707 pz : 0.017670 p : 0.064485 px : 0.022315 py : 0.024500 20 H s : 0.907973 s : 0.907973 pz : 0.015239 p : 0.064152 px : 0.014887 py : 0.034025 21 H s : 0.898447 s : 0.898447 pz : 0.015030 p : 0.064250 px : 0.012606 py : 0.036613 22 H s : 0.900340 s : 0.900340 pz : 0.014649 p : 0.064316 px : 0.033765 py : 0.015903 23 H s : 0.905724 s : 0.905724 pz : 0.039102 p : 0.066663 px : 0.012319 py : 0.015243 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0398 6.0000 -0.0398 3.9784 3.9784 -0.0000 1 C 5.9720 6.0000 0.0280 3.9359 3.9359 -0.0000 2 C 6.0753 6.0000 -0.0753 3.9432 3.9432 0.0000 3 C 5.9854 6.0000 0.0146 3.9031 3.9031 0.0000 4 C 6.0119 6.0000 -0.0119 4.0118 4.0118 0.0000 5 C 6.0566 6.0000 -0.0566 3.9090 3.9090 0.0000 6 C 6.0095 6.0000 -0.0095 4.0539 4.0539 -0.0000 7 C 6.0011 6.0000 -0.0011 4.0964 4.0964 0.0000 8 C 5.9565 6.0000 0.0435 3.9961 3.9961 0.0000 9 C 6.0929 6.0000 -0.0929 4.0199 4.0199 -0.0000 10 H 0.9950 1.0000 0.0050 0.9861 0.9861 0.0000 11 H 0.9745 1.0000 0.0255 0.9714 0.9714 -0.0000 12 H 1.0028 1.0000 -0.0028 0.9904 0.9904 0.0000 13 H 1.0012 1.0000 -0.0012 1.0076 1.0076 0.0000 14 H 1.0008 1.0000 -0.0008 0.9847 0.9847 0.0000 15 H 0.9680 1.0000 0.0320 0.9743 0.9743 0.0000 16 H 0.9747 1.0000 0.0253 0.9831 0.9831 -0.0000 17 H 0.9894 1.0000 0.0106 0.9774 0.9774 -0.0000 18 H 0.9780 1.0000 0.0220 0.9873 0.9873 0.0000 19 H 0.9854 1.0000 0.0146 0.9740 0.9740 0.0000 20 H 0.9825 1.0000 0.0175 0.9771 0.9771 0.0000 21 H 0.9702 1.0000 0.0298 0.9791 0.9791 0.0000 22 H 0.9783 1.0000 0.0217 0.9767 0.9767 0.0000 23 H 0.9983 1.0000 0.0017 0.9811 0.9811 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0021 B( 0-C , 9-C ) : 1.9075 B( 0-C , 10-H ) : 0.9483 B( 1-C , 2-C ) : 1.0029 B( 1-C , 6-C ) : 1.0459 B( 1-C , 11-H ) : 0.8612 B( 2-C , 3-C ) : 1.7825 B( 2-C , 5-C ) : 0.1443 B( 2-C , 12-H ) : 0.9534 B( 3-C , 4-C ) : 1.1367 B( 3-C , 13-H ) : 0.9395 B( 4-C , 5-C ) : 1.8721 B( 4-C , 14-H ) : 0.9583 B( 5-C , 15-H ) : 0.9429 B( 5-C , 16-H ) : 0.9455 B( 6-C , 7-C ) : 1.0852 B( 6-C , 17-H ) : 0.9266 B( 6-C , 18-H ) : 0.9352 B( 7-C , 8-C ) : 1.0978 B( 7-C , 19-H ) : 0.9274 B( 7-C , 20-H ) : 0.9322 B( 8-C , 9-C ) : 1.0435 B( 8-C , 21-H ) : 0.9101 B( 8-C , 22-H ) : 0.9201 B( 9-C , 23-H ) : 0.9522 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.890 sec Sum of individual times .... 1.729 sec ( 91.5%) SCF preparation .... 0.477 sec ( 25.2%) Fock matrix formation .... 1.099 sec ( 58.2%) Startup .... 0.005 sec ( 0.5% of F) Split-RI-J .... 0.440 sec ( 40.1% of F) XC integration .... 0.741 sec ( 67.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.268 sec ( 36.2% of XC) Density eval. .... 0.143 sec ( 19.3% of XC) XC-Functional eval. .... 0.041 sec ( 5.5% of XC) XC-Potential eval. .... 0.163 sec ( 22.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.014 sec ( 0.7%) Total Energy calculation .... 0.007 sec ( 0.3%) Population analysis .... 0.041 sec ( 2.2%) Orbital Transformation .... 0.010 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.011 sec ( 0.6%) SOSCF solution .... 0.070 sec ( 3.7%) Finished LeanSCF after 1.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.023153569 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.652879382448 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 24 Number of basis functions ... 210 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.200095 -0.284951 0.046730 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -388.6297258132476031 Eh Basis : AO X Y Z Electronic contribution: -2.240688953 -1.491476866 0.474321842 Nuclear contribution : 2.602555384 1.500196514 -0.607799375 ----------------------------------------- Total Dipole Moment : 0.361866431 0.008719648 -0.133477533 ----------------------------------------- Magnitude (a.u.) : 0.385797353 Magnitude (Debye) : 0.980618941 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.106116 0.020196 0.018529 Rotational constants in MHz : 3181.283784 605.449196 555.497686 Dipole components along the rotational axes: x,y,z [a.u.] : 0.359585 0.137804 0.023407 x,y,z [Debye]: 0.913994 0.350270 0.059497 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 10.8 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. Extension and evaluation of the D4 London-dispersion model for periodic systems Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 doi.org/10.1039/D0CP00502A 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 doi.org/10.1039/D4CP01514B List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 73.374 sec (= 1.223 min) Startup calculation ... 13.791 sec (= 0.230 min) 18.8 % SCF iterations ... 39.522 sec (= 0.659 min) 53.9 % Property calculations ... 0.618 sec (= 0.010 min) 0.8 % SCF Gradient evaluation ... 19.396 sec (= 0.323 min) 26.4 % Geometry relaxation ... 0.046 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 20 seconds 928 msec