***************** * 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 13:57:34 2026 * Host name: algochem-pc1 * Process ID: 62008 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,14} *********************************** *************************************** 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 .... 78 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 .... 112 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3360 0.761993 2. B(C 2,C 1) 1.4886 0.434974 3. B(C 3,C 2) 1.4889 0.434403 4. B(C 4,C 3) 1.3191 0.810653 5. B(C 5,C 2) 1.5189 0.389164 6. B(C 6,C 5) 1.5133 0.397182 7. B(C 7,C 6) 1.4909 0.431260 8. B(C 8,C 7) 1.4902 0.432362 9. B(C 9,C 8) 1.3308 0.776717 10. B(H 10,C 0) 1.0921 0.357369 11. B(H 11,C 0) 1.0872 0.363772 12. B(H 12,C 1) 1.0848 0.367007 13. B(H 13,C 2) 1.1096 0.335040 14. B(H 14,C 3) 1.0848 0.366996 15. B(H 15,C 4) 1.0775 0.376989 16. B(H 16,C 4) 1.0849 0.366935 17. B(H 17,C 5) 1.1012 0.345572 18. B(H 18,C 5) 1.1067 0.338716 19. B(H 19,C 6) 1.1285 0.312635 20. B(H 20,C 6) 1.1041 0.341876 21. B(H 21,C 7) 1.1098 0.334834 22. B(H 22,C 7) 1.1170 0.326148 23. B(H 23,C 8) 1.0849 0.366904 24. B(H 24,C 9) 1.0861 0.365247 25. B(H 25,C 9) 1.0821 0.370753 26. A(H 10,C 0,H 11) 120.3485 0.290955 27. A(C 1,C 0,H 11) 117.0291 0.366155 28. A(C 1,C 0,H 10) 122.6223 0.365043 29. A(C 0,C 1,H 12) 120.9920 0.366711 30. A(C 0,C 1,C 2) 122.2473 0.422682 31. A(C 2,C 1,H 12) 116.7607 0.333614 32. A(C 1,C 2,H 13) 111.9127 0.328621 33. A(C 1,C 2,C 3) 105.1178 0.382828 34. A(C 3,C 2,C 5) 111.1907 0.375520 35. A(C 5,C 2,H 13) 110.8628 0.322660 36. A(C 1,C 2,C 5) 110.2139 0.375605 37. A(C 3,C 2,H 13) 107.3775 0.328549 38. A(C 2,C 3,C 4) 121.7218 0.427290 39. A(C 4,C 3,H 14) 121.8895 0.370627 40. A(C 2,C 3,H 14) 116.3887 0.333540 41. A(H 15,C 4,H 16) 121.1729 0.293814 42. A(C 3,C 4,H 16) 118.8576 0.370616 43. A(C 3,C 4,H 15) 119.9694 0.372345 44. A(H 17,C 5,H 18) 113.1969 0.286215 45. A(C 6,C 5,H 18) 107.6336 0.324322 46. A(C 2,C 5,H 18) 107.8961 0.323238 47. A(C 6,C 5,H 17) 106.9395 0.325392 48. A(C 2,C 5,C 6) 111.2269 0.369769 49. A(C 2,C 5,H 17) 109.9623 0.324303 50. A(C 5,C 6,H 20) 111.8897 0.324817 51. A(C 7,C 6,H 19) 105.7145 0.324439 52. A(C 5,C 6,H 19) 109.4984 0.320093 53. A(C 5,C 6,C 7) 113.2044 0.376373 54. A(H 19,C 6,H 20) 104.0513 0.282200 55. A(C 7,C 6,H 20) 111.8590 0.329252 56. A(H 21,C 7,H 22) 106.9228 0.283143 57. A(C 8,C 7,H 22) 108.7806 0.326842 58. A(C 6,C 7,H 22) 109.2491 0.326704 59. A(C 8,C 7,H 21) 111.7835 0.328261 60. A(C 6,C 7,H 21) 107.0963 0.328123 61. A(C 6,C 7,C 8) 112.8186 0.381946 62. A(C 9,C 8,H 23) 122.5096 0.367898 63. A(C 7,C 8,H 23) 116.5154 0.333266 64. A(C 7,C 8,C 9) 120.9750 0.423674 65. A(H 24,C 9,H 25) 124.3639 0.292829 66. A(C 8,C 9,H 25) 118.7062 0.368558 67. A(C 8,C 9,H 24) 116.9298 0.367613 68. D(C 2,C 1,C 0,H 10) -179.9996 0.041537 69. D(H 12,C 1,C 0,H 11) -179.9990 0.041537 70. D(H 12,C 1,C 0,H 10) 0.0002 0.041537 71. D(C 2,C 1,C 0,H 11) 0.0012 0.041537 72. D(C 3,C 2,C 1,H 12) 59.9018 0.013967 73. D(C 5,C 2,C 1,C 0) 120.0022 0.013967 74. D(C 3,C 2,C 1,C 0) -120.0984 0.013967 75. D(H 13,C 2,C 1,C 0) -3.8582 0.013967 76. D(C 5,C 2,C 1,H 12) -59.9977 0.013967 77. D(H 14,C 3,C 2,C 5) 179.9970 0.013931 78. D(H 14,C 3,C 2,C 1) 60.7480 0.013931 79. D(C 4,C 3,C 2,H 13) 121.4327 0.013931 80. D(C 4,C 3,C 2,C 5) -0.0038 0.013931 81. D(C 4,C 3,C 2,C 1) -119.2527 0.013931 82. D(H 15,C 4,C 3,C 2) -0.0001 0.047624 83. D(H 16,C 4,C 3,H 14) 0.0004 0.047624 84. D(H 16,C 4,C 3,C 2) -179.9989 0.047624 85. D(H 15,C 4,C 3,H 14) 179.9992 0.047624 86. D(H 17,C 5,C 2,H 13) -53.7972 0.012043 87. D(H 17,C 5,C 2,C 3) 65.5799 0.012043 88. D(H 17,C 5,C 2,C 1) -178.2635 0.012043 89. D(C 6,C 5,C 2,H 13) 64.4730 0.012043 90. D(C 6,C 5,C 2,C 3) -176.1499 0.012043 91. D(C 6,C 5,C 2,C 1) -59.9933 0.012043 92. D(H 19,C 6,C 5,H 18) -60.3540 0.012523 93. D(H 19,C 6,C 5,H 17) 177.7167 0.012523 94. D(H 19,C 6,C 5,C 2) 57.6397 0.012523 95. D(C 7,C 6,C 5,H 18) -178.0257 0.012523 96. D(C 7,C 6,C 5,H 17) 60.0451 0.012523 97. D(C 7,C 6,C 5,C 2) -60.0320 0.012523 98. D(C 8,C 7,C 6,C 5) -59.9956 0.014701 99. D(H 21,C 7,C 6,H 20) -55.8861 0.014701 100. D(H 21,C 7,C 6,H 19) 56.7346 0.014701 101. D(H 21,C 7,C 6,C 5) 176.5941 0.014701 102. D(C 8,C 7,C 6,H 20) 67.5241 0.014701 103. D(C 8,C 7,C 6,H 19) -179.8551 0.014701 104. D(H 23,C 8,C 7,H 21) -179.2305 0.013803 105. D(H 23,C 8,C 7,C 6) 59.9983 0.013803 106. D(C 9,C 8,C 7,H 22) 118.6091 0.013803 107. D(C 9,C 8,C 7,H 21) 0.7699 0.013803 108. D(C 9,C 8,C 7,C 6) -120.0012 0.013803 109. D(H 25,C 9,C 8,H 23) -0.0025 0.043325 110. D(H 25,C 9,C 8,C 7) 179.9970 0.043325 111. D(H 24,C 9,C 8,H 23) -179.9996 0.043325 112. D(H 24,C 9,C 8,C 7) -0.0000 0.043325 ----------------------------------------------------------------- Number of atoms .... 26 Number of degrees of freedom .... 112 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.013521 2.070659 -0.181824 C -1.966744 0.873268 0.408823 C -1.148165 -0.246972 -0.130488 C -2.121555 -1.337005 -0.415567 C -2.042970 -2.510699 0.181362 C -0.117824 -0.685487 0.895705 C 0.814701 0.450650 1.255880 C 1.575862 0.978690 0.087707 C 2.431124 -0.055530 -0.560108 C 3.750402 0.099100 -0.640730 H -2.611857 2.896671 0.208458 H -1.422523 2.199356 -1.085287 H -2.531297 0.674251 1.313546 H -0.660470 0.021267 -1.090431 H -2.897533 -1.113243 -1.139900 H -1.259113 -2.699633 0.896155 H -2.777016 -3.271770 -0.061364 H 0.505547 -1.493091 0.481160 H -0.658036 -0.980214 1.815495 H 0.213544 1.321503 1.647904 H 1.481392 0.185673 2.095182 H 2.174495 1.839844 0.450631 H 0.858216 1.377682 -0.669514 H 1.921045 -0.927655 -0.955375 H 4.166135 1.007627 -0.214775 H 4.336164 -0.674943 -1.118854 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -3.805003 3.912978 -0.343598 1 C 6.0000 0 12.011 -3.716608 1.650237 0.772564 2 C 6.0000 0 12.011 -2.169717 -0.466709 -0.246587 3 C 6.0000 0 12.011 -4.009158 -2.526573 -0.785308 4 C 6.0000 0 12.011 -3.860654 -4.744534 0.342725 5 C 6.0000 0 12.011 -0.222655 -1.295383 1.692637 6 C 6.0000 0 12.011 1.539562 0.851605 2.373269 7 C 6.0000 0 12.011 2.977948 1.849456 0.165742 8 C 6.0000 0 12.011 4.594159 -0.104936 -1.058451 9 C 6.0000 0 12.011 7.087233 0.187272 -1.210804 10 H 1.0000 0 1.008 -4.935694 5.473915 0.393929 11 H 1.0000 0 1.008 -2.688179 4.156181 -2.050895 12 H 1.0000 0 1.008 -4.783458 1.274150 2.482242 13 H 1.0000 0 1.008 -1.248107 0.040189 -2.060616 14 H 1.0000 0 1.008 -5.475544 -2.103724 -2.154099 15 H 1.0000 0 1.008 -2.379379 -5.101567 1.693488 16 H 1.0000 0 1.008 -5.247800 -6.182749 -0.115961 17 H 1.0000 0 1.008 0.955345 -2.821533 0.909261 18 H 1.0000 0 1.008 -1.243508 -1.852336 3.430788 19 H 1.0000 0 1.008 0.403540 2.497279 3.114087 20 H 1.0000 0 1.008 2.799425 0.350871 3.959320 21 H 1.0000 0 1.008 4.109200 3.476801 0.851569 22 H 1.0000 0 1.008 1.621793 2.603442 -1.265198 23 H 1.0000 0 1.008 3.630249 -1.753014 -1.805397 24 H 1.0000 0 1.008 7.872854 1.904139 -0.405866 25 H 1.0000 0 1.008 8.194162 -1.275457 -2.114328 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.335963013417 0.00000000 0.00000000 C 2 1 0 1.488578379381 122.24734304 0.00000000 C 3 2 1 1.488935884929 105.11784878 239.90162978 C 4 3 2 1.319112367807 121.72175245 240.74727229 C 3 2 1 1.518871309478 110.21391506 120.00215255 C 6 3 2 1.513319592492 111.22692547 300.00674863 C 7 6 3 1.490912629046 113.20437217 299.96803134 C 8 7 6 1.490217558368 112.81864716 300.00439123 C 9 8 7 1.330753465172 120.97495162 239.99878453 H 1 2 3 1.092072265266 122.62234973 180.00040059 H 1 2 3 1.087238219611 117.02911058 0.00000000 H 2 1 3 1.084827895487 120.99195179 179.99981356 H 3 2 1 1.109634686460 111.91269500 356.14180202 H 4 3 2 1.084836201469 116.38874282 60.74799627 H 5 4 3 1.077523496567 119.96944670 0.00000000 H 5 4 3 1.084881794590 118.85761695 180.00113193 H 6 3 2 1.101209871678 109.96232704 181.73651929 H 6 3 2 1.106664652717 107.89612210 57.84171086 H 7 6 3 1.128475743131 109.49839181 57.63969149 H 7 6 3 1.104136561850 111.88972174 172.46433127 H 8 7 6 1.109802464487 107.09627813 176.59414705 H 8 7 6 1.116957492576 109.24910675 61.12811640 H 9 8 7 1.084904882077 116.51544685 59.99834359 H 10 9 8 1.086136685249 116.92984942 0.00000000 H 10 9 8 1.082063882527 118.70622447 179.99699252 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.524604220407 0.00000000 0.00000000 C 2 1 0 2.813005465907 122.24734304 0.00000000 C 3 2 1 2.813681053484 105.11784878 239.90162978 C 4 3 2 2.492761115024 121.72175245 240.74727229 C 3 2 1 2.870250807584 110.21391506 120.00215255 C 6 3 2 2.859759582906 111.22692547 300.00674863 C 7 6 3 2.817416558502 113.20437217 299.96803134 C 8 7 6 2.816103065277 112.81864716 300.00439123 C 9 8 7 2.514759600942 120.97495162 239.99878453 H 1 2 3 2.063717499804 122.62234973 180.00040059 H 1 2 3 2.054582477396 117.02911058 0.00000000 H 2 1 3 2.050027624909 120.99195179 179.99981356 H 3 2 1 2.096905666109 111.91269500 356.14180202 H 4 3 2 2.050043320939 116.38874282 60.74799627 H 5 4 3 2.036224311377 119.96944670 0.00000000 H 5 4 3 2.050129479452 118.85761695 180.00113193 H 6 3 2 2.080985073443 109.96232704 181.73651929 H 6 3 2 2.091293115726 107.89612210 57.84171086 H 7 6 3 2.132510103290 109.49839181 57.63969149 H 7 6 3 2.086515716346 111.88972174 172.46433127 H 8 7 6 2.097222720631 107.09627813 176.59414705 H 8 7 6 2.110743764199 109.24910675 61.12811640 H 9 8 7 2.050173108480 116.51544685 59.99834359 H 10 9 8 2.052500879125 116.92984942 0.00000000 H 10 9 8 2.044804397383 118.70622447 179.99699252 --------------------- 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 Atom 24H basis set group => 2 Atom 25H 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 Atom 24H basis set group => 2 Atom 25H 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5331 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13197 la=0 lb=0: 1800 shell pairs la=1 lb=0: 2021 shell pairs la=1 lb=1: 595 shell pairs la=2 lb=0: 552 shell pairs la=2 lb=1: 316 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.04 MB left = 4085.96 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 516.916541673387 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.666e-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 ... 110863 Total number of batches ... 1746 Average number of points per batch ... 63 Average number of grid points per atom ... 4264 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: 28.7 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 .... 666 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 76 Basis Dimension Dim .... 220 Nuclear Repulsion ENuc .... 516.9165416734 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 ( 0.1 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 75.998930316 EX = -55.842595973 EC = -2.477077428 EX+EC = -58.319673402 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 ( 0.4 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.9 sec Maximum memory used throughout the entire GUESS-calculation: 13.0 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 -389.5144083607164021 0.00e+00 8.96e-03 6.34e-02 1.42e-01 0.700 0.2 2 -389.6407190490973562 -1.26e-01 6.66e-03 3.91e-02 7.32e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.6875582011496135 -4.68e-02 2.70e-03 1.31e-02 2.51e-02 0.700 0.2 4 -389.7144274159323913 -2.69e-02 4.24e-03 3.15e-02 9.22e-03 0.000 0.2 5 -389.7739779096308439 -5.96e-02 1.05e-03 6.32e-03 5.92e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.7744651537341269 -4.87e-04 4.02e-04 2.59e-03 1.26e-03 0.4 *** Restarting incremental Fock matrix formation *** 7 -389.7744982961821734 -3.31e-05 2.77e-04 2.73e-03 3.86e-04 0.5 8 -389.7744895002959993 8.80e-06 1.22e-04 1.26e-03 9.92e-04 0.2 9 -389.7745021422405216 -1.26e-05 9.83e-05 4.80e-04 1.28e-04 0.3 10 -389.7745015039697591 6.38e-07 4.91e-05 3.36e-04 1.11e-04 0.4 11 -389.7745028202705271 -1.32e-06 1.50e-05 1.10e-04 1.84e-05 0.9 12 -389.7745027733202505 4.70e-08 8.67e-06 8.46e-05 4.46e-05 0.3 13 -389.7745028390414745 -6.57e-08 4.15e-06 2.63e-05 5.15e-06 0.4 14 -389.7745028401729996 -1.13e-09 2.35e-06 1.78e-05 8.44e-06 0.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.77450283809719 Eh -10606.30344 eV Components: Nuclear Repulsion : 516.91654167338652 Eh 14066.01420 eV Electronic Energy : -906.69104451148371 Eh -24672.31764 eV One Electron Energy: -1548.93275362615259 Eh -42148.60302 eV Two Electron Energy: 642.24170911466888 Eh 17476.28538 eV Virial components: Potential Energy : -775.40747568438201 Eh -21099.91011 eV Kinetic Energy : 385.63297284628476 Eh 10493.60668 eV Virial Ratio : 2.01073956399849 DFT components: N(Alpha) : 38.000026095741 electrons N(Beta) : 38.000026095741 electrons N(Total) : 76.000052191481 electrons E(X) : -57.124818611820 Eh E(C) : -2.487813725778 Eh E(XC) : -59.612632337598 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.1315e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7767e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3487e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2588e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.4444e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3404e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.903304 -269.4826 1 2.0000 -9.900527 -269.4070 2 2.0000 -9.893109 -269.2052 3 2.0000 -9.893052 -269.2036 4 2.0000 -9.892299 -269.1831 5 2.0000 -9.891171 -269.1524 6 2.0000 -9.890860 -269.1440 7 2.0000 -9.887632 -269.0562 8 2.0000 -9.883983 -268.9569 9 2.0000 -9.882060 -268.9045 10 2.0000 -0.765945 -20.8424 11 2.0000 -0.725089 -19.7307 12 2.0000 -0.680496 -18.5172 13 2.0000 -0.672613 -18.3027 14 2.0000 -0.620482 -16.8842 15 2.0000 -0.582976 -15.8636 16 2.0000 -0.531853 -14.4725 17 2.0000 -0.506446 -13.7811 18 2.0000 -0.490171 -13.3382 19 2.0000 -0.469912 -12.7869 20 2.0000 -0.435216 -11.8428 21 2.0000 -0.423140 -11.5142 22 2.0000 -0.418133 -11.3780 23 2.0000 -0.397030 -10.8037 24 2.0000 -0.383674 -10.4403 25 2.0000 -0.379555 -10.3282 26 2.0000 -0.366002 -9.9594 27 2.0000 -0.343416 -9.3448 28 2.0000 -0.332985 -9.0610 29 2.0000 -0.330403 -8.9907 30 2.0000 -0.307910 -8.3787 31 2.0000 -0.302179 -8.2227 32 2.0000 -0.290087 -7.8937 33 2.0000 -0.280623 -7.6361 34 2.0000 -0.267251 -7.2723 35 2.0000 -0.241131 -6.5615 36 2.0000 -0.227369 -6.1870 37 2.0000 -0.220645 -6.0041 38 0.0000 -0.037565 -1.0222 39 0.0000 -0.018869 -0.5135 40 0.0000 0.003442 0.0937 41 0.0000 0.040707 1.1077 42 0.0000 0.049836 1.3561 43 0.0000 0.052685 1.4336 44 0.0000 0.067064 1.8249 45 0.0000 0.075136 2.0446 46 0.0000 0.083866 2.2821 47 0.0000 0.091880 2.5002 48 0.0000 0.103548 2.8177 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.027350 1 C : -0.046747 2 C : -0.031334 3 C : -0.052902 4 C : -0.012343 5 C : -0.023626 6 C : 0.020332 7 C : 0.018680 8 C : -0.095303 9 C : -0.017435 10 H : 0.027804 11 H : 0.023250 12 H : 0.004714 13 H : 0.016235 14 H : -0.001606 15 H : 0.023987 16 H : 0.014046 17 H : 0.030698 18 H : 0.026101 19 H : 0.014034 20 H : 0.008314 21 H : 0.007012 22 H : 0.025811 23 H : 0.009480 24 H : 0.017457 25 H : 0.020690 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.113519 s : 3.113519 pz : 0.958375 p : 2.890154 px : 0.971697 py : 0.960081 dz2 : 0.004559 d : 0.023677 dxz : 0.003040 dyz : 0.005925 dx2y2 : 0.004200 dxy : 0.005953 1 C s : 3.185454 s : 3.185454 pz : 0.935063 p : 2.827124 px : 0.949428 py : 0.942633 dz2 : 0.006104 d : 0.034169 dxz : 0.004754 dyz : 0.007991 dx2y2 : 0.007016 dxy : 0.008303 2 C s : 3.012104 s : 3.012104 pz : 1.011934 p : 2.975591 px : 0.969957 py : 0.993701 dz2 : 0.008064 d : 0.043638 dxz : 0.009144 dyz : 0.007576 dx2y2 : 0.007680 dxy : 0.011174 3 C s : 3.176828 s : 3.176828 pz : 0.937454 p : 2.840978 px : 0.944305 py : 0.959220 dz2 : 0.004472 d : 0.035095 dxz : 0.005521 dyz : 0.007219 dx2y2 : 0.008521 dxy : 0.009362 4 C s : 3.102142 s : 3.102142 pz : 0.984397 p : 2.885663 px : 0.930380 py : 0.970887 dz2 : 0.003483 d : 0.024538 dxz : 0.003257 dyz : 0.005236 dx2y2 : 0.005162 dxy : 0.007400 5 C s : 3.017284 s : 3.017284 pz : 0.977377 p : 2.972391 px : 0.959961 py : 1.035054 dz2 : 0.005579 d : 0.033951 dxz : 0.008711 dyz : 0.005648 dx2y2 : 0.005095 dxy : 0.008918 6 C s : 2.973115 s : 2.973115 pz : 0.999016 p : 2.970935 px : 0.983671 py : 0.988248 dz2 : 0.006077 d : 0.035618 dxz : 0.009219 dyz : 0.006704 dx2y2 : 0.004825 dxy : 0.008793 7 C s : 2.986179 s : 2.986179 pz : 0.978044 p : 2.959767 px : 0.991593 py : 0.990130 dz2 : 0.005844 d : 0.035373 dxz : 0.009585 dyz : 0.007361 dx2y2 : 0.004274 dxy : 0.008308 8 C s : 3.172072 s : 3.172072 pz : 0.960481 p : 2.889490 px : 0.971652 py : 0.957357 dz2 : 0.002712 d : 0.033741 dxz : 0.008266 dyz : 0.003041 dx2y2 : 0.008028 dxy : 0.011694 9 C s : 3.100844 s : 3.100844 pz : 0.990895 p : 2.892426 px : 0.986051 py : 0.915480 dz2 : 0.001168 d : 0.024165 dxz : 0.005986 dyz : 0.001606 dx2y2 : 0.006511 dxy : 0.008895 10 H s : 0.948605 s : 0.948605 pz : 0.005871 p : 0.023591 px : 0.007780 py : 0.009940 11 H s : 0.952547 s : 0.952547 pz : 0.011321 p : 0.024202 px : 0.008012 py : 0.004870 12 H s : 0.972192 s : 0.972192 pz : 0.011423 p : 0.023093 px : 0.007456 py : 0.004214 13 H s : 0.961940 s : 0.961940 pz : 0.010814 p : 0.021825 px : 0.006087 py : 0.004924 14 H s : 0.978741 s : 0.978741 pz : 0.009019 p : 0.022865 px : 0.009533 py : 0.004313 15 H s : 0.949802 s : 0.949802 pz : 0.009705 p : 0.026211 px : 0.010945 py : 0.005561 16 H s : 0.961791 s : 0.961791 pz : 0.005478 p : 0.024163 px : 0.009185 py : 0.009500 17 H s : 0.946581 s : 0.946581 pz : 0.005686 p : 0.022721 px : 0.007658 py : 0.009376 18 H s : 0.951790 s : 0.951790 pz : 0.010430 p : 0.022109 px : 0.006347 py : 0.005332 19 H s : 0.964045 s : 0.964045 pz : 0.005549 p : 0.021921 px : 0.007182 py : 0.009191 20 H s : 0.969890 s : 0.969890 pz : 0.009204 p : 0.021797 px : 0.007526 py : 0.005066 21 H s : 0.971167 s : 0.971167 pz : 0.005426 p : 0.021821 px : 0.006938 py : 0.009457 22 H s : 0.951400 s : 0.951400 pz : 0.008220 p : 0.022788 px : 0.008530 py : 0.006038 23 H s : 0.967020 s : 0.967020 pz : 0.006309 p : 0.023500 px : 0.006335 py : 0.010856 24 H s : 0.958304 s : 0.958304 pz : 0.006655 p : 0.024239 px : 0.006124 py : 0.011460 25 H s : 0.955099 s : 0.955099 pz : 0.007120 p : 0.024211 px : 0.007599 py : 0.009492 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.067893 1 C : -0.008675 2 C : -0.047340 3 C : -0.017620 4 C : -0.066661 5 C : -0.036034 6 C : -0.044994 7 C : -0.048213 8 C : -0.029600 9 C : -0.065928 10 H : 0.026351 11 H : 0.021450 12 H : 0.028119 13 H : 0.037591 14 H : 0.025352 15 H : 0.022787 16 H : 0.024447 17 H : 0.027273 18 H : 0.031563 19 H : 0.029279 20 H : 0.024556 21 H : 0.031811 22 H : 0.032197 23 H : 0.022435 24 H : 0.024102 25 H : 0.023643 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.889197 s : 2.889197 pz : 1.038239 p : 3.111737 px : 1.013341 py : 1.060157 dz2 : 0.012767 d : 0.066958 dxz : 0.008393 dyz : 0.017523 dx2y2 : 0.012737 dxy : 0.015538 1 C s : 2.878379 s : 2.878379 pz : 1.017808 p : 3.040037 px : 0.971035 py : 1.051193 dz2 : 0.016035 d : 0.090258 dxz : 0.011293 dyz : 0.022831 dx2y2 : 0.018997 dxy : 0.021101 2 C s : 2.827828 s : 2.827828 pz : 1.043724 p : 3.108614 px : 1.029441 py : 1.035450 dz2 : 0.019138 d : 0.110898 dxz : 0.026458 dyz : 0.018350 dx2y2 : 0.015804 dxy : 0.031148 3 C s : 2.871103 s : 2.871103 pz : 0.998321 p : 3.053457 px : 1.001103 py : 1.054034 dz2 : 0.011201 d : 0.093059 dxz : 0.013677 dyz : 0.019180 dx2y2 : 0.023087 dxy : 0.025913 4 C s : 2.877727 s : 2.877727 pz : 1.029970 p : 3.119152 px : 1.023117 py : 1.066066 dz2 : 0.009041 d : 0.069781 dxz : 0.009363 dyz : 0.015105 dx2y2 : 0.015609 dxy : 0.020664 5 C s : 2.837576 s : 2.837576 pz : 1.039133 p : 3.109287 px : 1.019363 py : 1.050791 dz2 : 0.013804 d : 0.089172 dxz : 0.024697 dyz : 0.014421 dx2y2 : 0.010724 dxy : 0.025526 6 C s : 2.836764 s : 2.836764 pz : 1.035587 p : 3.116215 px : 1.038006 py : 1.042623 dz2 : 0.015038 d : 0.092015 dxz : 0.025877 dyz : 0.016773 dx2y2 : 0.010026 dxy : 0.024300 7 C s : 2.832349 s : 2.832349 pz : 1.041540 p : 3.122864 px : 1.039129 py : 1.042196 dz2 : 0.013698 d : 0.092999 dxz : 0.026448 dyz : 0.019918 dx2y2 : 0.008625 dxy : 0.024310 8 C s : 2.875633 s : 2.875633 pz : 0.960334 p : 3.065290 px : 1.085835 py : 1.019121 dz2 : 0.006431 d : 0.088677 dxz : 0.019538 dyz : 0.007342 dx2y2 : 0.023507 dxy : 0.031859 9 C s : 2.885131 s : 2.885131 pz : 1.006663 p : 3.112806 px : 1.079416 py : 1.026727 dz2 : 0.003744 d : 0.067991 dxz : 0.014225 dyz : 0.004778 dx2y2 : 0.020109 dxy : 0.025135 10 H s : 0.905098 s : 0.905098 pz : 0.016900 p : 0.068552 px : 0.023190 py : 0.028462 11 H s : 0.908473 s : 0.908473 pz : 0.034269 p : 0.070077 px : 0.023898 py : 0.011910 12 H s : 0.902151 s : 0.902151 pz : 0.034289 p : 0.069730 px : 0.022619 py : 0.012822 13 H s : 0.895731 s : 0.895731 pz : 0.033315 p : 0.066677 px : 0.018543 py : 0.014820 14 H s : 0.905288 s : 0.905288 pz : 0.026589 p : 0.069360 px : 0.029476 py : 0.013296 15 H s : 0.901648 s : 0.901648 pz : 0.028876 p : 0.075566 px : 0.032715 py : 0.013975 16 H s : 0.905714 s : 0.905714 pz : 0.015979 p : 0.069838 px : 0.027384 py : 0.026475 17 H s : 0.903598 s : 0.903598 pz : 0.017059 p : 0.069129 px : 0.023161 py : 0.028909 18 H s : 0.901731 s : 0.901731 pz : 0.032085 p : 0.066706 px : 0.019311 py : 0.015310 19 H s : 0.906675 s : 0.906675 pz : 0.014932 p : 0.064045 px : 0.020825 py : 0.028289 20 H s : 0.909597 s : 0.909597 pz : 0.028288 p : 0.065846 px : 0.022626 py : 0.014933 21 H s : 0.904639 s : 0.904639 pz : 0.015510 p : 0.063550 px : 0.019619 py : 0.028421 22 H s : 0.902098 s : 0.902098 pz : 0.024852 p : 0.065705 px : 0.024935 py : 0.015918 23 H s : 0.906994 s : 0.906994 pz : 0.018662 p : 0.070570 px : 0.018844 py : 0.033064 24 H s : 0.905934 s : 0.905934 pz : 0.019875 p : 0.069963 px : 0.015322 py : 0.034767 25 H s : 0.905763 s : 0.905763 pz : 0.021265 p : 0.070594 px : 0.020427 py : 0.028903 ***************************** * 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 6.0273 6.0000 -0.0273 3.9217 3.9217 0.0000 1 C 6.0467 6.0000 -0.0467 4.0477 4.0477 0.0000 2 C 6.0313 6.0000 -0.0313 3.9634 3.9634 0.0000 3 C 6.0529 6.0000 -0.0529 4.0392 4.0392 0.0000 4 C 6.0123 6.0000 -0.0123 3.9458 3.9458 -0.0000 5 C 6.0236 6.0000 -0.0236 4.1164 4.1164 0.0000 6 C 5.9797 6.0000 0.0203 4.0466 4.0466 0.0000 7 C 5.9813 6.0000 0.0187 4.0294 4.0294 0.0000 8 C 6.0953 6.0000 -0.0953 4.1108 4.1108 0.0000 9 C 6.0174 6.0000 -0.0174 3.9266 3.9266 0.0000 10 H 0.9722 1.0000 0.0278 0.9746 0.9746 0.0000 11 H 0.9767 1.0000 0.0233 0.9882 0.9882 0.0000 12 H 0.9953 1.0000 0.0047 0.9914 0.9914 0.0000 13 H 0.9838 1.0000 0.0162 0.9871 0.9871 0.0000 14 H 1.0016 1.0000 -0.0016 0.9850 0.9850 0.0000 15 H 0.9760 1.0000 0.0240 0.9967 0.9967 -0.0000 16 H 0.9860 1.0000 0.0140 0.9733 0.9733 -0.0000 17 H 0.9693 1.0000 0.0307 0.9915 0.9915 0.0000 18 H 0.9739 1.0000 0.0261 0.9830 0.9830 0.0000 19 H 0.9860 1.0000 0.0140 0.9978 0.9978 0.0000 20 H 0.9917 1.0000 0.0083 0.9807 0.9807 -0.0000 21 H 0.9930 1.0000 0.0070 0.9868 0.9868 0.0000 22 H 0.9742 1.0000 0.0258 0.9918 0.9918 0.0000 23 H 0.9905 1.0000 0.0095 0.9859 0.9859 0.0000 24 H 0.9825 1.0000 0.0175 0.9873 0.9873 -0.0000 25 H 0.9793 1.0000 0.0207 0.9751 0.9751 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.9628 B( 0-C , 10-H ) : 0.9448 B( 0-C , 11-H ) : 0.9398 B( 1-C , 2-C ) : 1.0030 B( 1-C , 12-H ) : 0.9590 B( 2-C , 3-C ) : 0.9882 B( 2-C , 5-C ) : 1.0784 B( 2-C , 13-H ) : 0.8770 B( 3-C , 4-C ) : 1.9935 B( 3-C , 14-H ) : 0.9635 B( 4-C , 15-H ) : 0.9190 B( 4-C , 16-H ) : 0.9410 B( 5-C , 6-C ) : 1.1010 B( 5-C , 17-H ) : 0.9108 B( 5-C , 18-H ) : 0.9065 B( 6-C , 7-C ) : 1.0924 B( 6-C , 19-H ) : 0.8993 B( 6-C , 20-H ) : 0.9248 B( 7-C , 8-C ) : 1.0703 B( 7-C , 21-H ) : 0.9198 B( 7-C , 22-H ) : 0.9011 B( 8-C , 9-C ) : 1.9997 B( 8-C , 23-H ) : 0.9536 B( 9-C , 24-H ) : 0.9408 B( 9-C , 25-H ) : 0.9426 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 6 sec Total time .... 6.045 sec Sum of individual times .... 5.508 sec ( 91.1%) SCF preparation .... 0.484 sec ( 8.0%) Fock matrix formation .... 3.928 sec ( 65.0%) Startup .... 0.016 sec ( 0.4% of F) Split-RI-J .... 1.335 sec ( 34.0% of F) XC integration .... 2.449 sec ( 62.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.521 sec ( 21.3% of XC) Density eval. .... 0.329 sec ( 13.4% of XC) XC-Functional eval. .... 0.071 sec ( 2.9% of XC) XC-Potential eval. .... 0.403 sec ( 16.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.194 sec ( 3.2%) Total Energy calculation .... 0.133 sec ( 2.2%) Population analysis .... 0.072 sec ( 1.2%) Orbital Transformation .... 0.027 sec ( 0.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.122 sec ( 2.0%) SOSCF solution .... 0.548 sec ( 9.1%) Finished LeanSCF after 6.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.025679514 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.800182352432 ------------------------- -------------------- ************************************************************ * 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 ( 0.3 sec) XC gradient ... done ( 1.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000407889 0.000578217 -0.000139375 2 C : -0.000432064 0.000301547 0.000042616 3 C : -0.000251731 -0.000071347 -0.000093686 4 C : -0.000346342 -0.000356215 -0.000183624 5 C : -0.000222702 -0.000523755 -0.000012496 6 C : 0.000036936 -0.000255307 0.000281637 7 C : 0.000245227 0.000121820 0.000423019 8 C : 0.000377216 0.000242489 -0.000009855 9 C : 0.000453947 -0.000033972 -0.000206356 10 C : 0.000446723 -0.000024167 -0.000171317 11 H : -0.000067495 0.000103478 -0.000005290 12 H : -0.000107912 0.000152326 -0.000069756 13 H : -0.000123233 0.000090058 0.000047219 14 H : -0.000095797 -0.000012579 -0.000079401 15 H : -0.000087275 -0.000084995 -0.000068164 16 H : -0.000064955 -0.000144354 0.000007085 17 H : -0.000053292 -0.000093971 -0.000010693 18 H : 0.000031099 -0.000082793 0.000056003 19 H : 0.000005597 -0.000054616 0.000108658 20 H : 0.000065924 0.000045090 0.000116336 21 H : 0.000052772 0.000010783 0.000134912 22 H : 0.000091071 0.000070853 0.000013315 23 H : 0.000126177 0.000078763 -0.000036902 24 H : 0.000163081 -0.000032895 -0.000085379 25 H : 0.000092162 -0.000003441 -0.000029884 26 H : 0.000072755 -0.000021015 -0.000028621 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 ... 0.0016937964 RMS gradient ... 0.0001917847 MAX gradient ... 0.0005782170 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.004238304 -0.000867082 -0.003240238 2 C : -0.006861688 -0.013386772 0.010102559 3 C : 0.006408041 0.008651251 -0.002648480 4 C : -0.007911631 -0.007435644 0.008783981 5 C : 0.013890164 0.018186249 0.002071579 6 C : -0.007418700 -0.013652027 -0.006340195 7 C : 0.019522953 -0.017473248 -0.021433936 8 C : -0.005809597 -0.009495183 0.010771264 9 C : 0.002256160 -0.017085384 -0.004431214 10 C : 0.004412854 0.007729524 0.002815589 11 H : 0.002731548 -0.005297577 -0.000114994 12 H : -0.003308408 -0.007926789 0.009186113 13 H : 0.006295693 0.003660169 -0.011437221 14 H : 0.000294694 -0.005188899 0.000084189 15 H : 0.009633445 -0.001791282 0.008348846 16 H : -0.007019702 0.009688353 -0.009328535 17 H : 0.005038960 0.011590340 -0.001814088 18 H : 0.003650696 0.010520014 -0.003756273 19 H : -0.002512542 0.008004866 -0.000133603 20 H : -0.002161970 0.009005752 0.000205457 21 H : -0.005099733 0.004843681 -0.000178668 22 H : -0.003686162 -0.000450371 0.005845040 23 H : -0.001918403 -0.001748688 -0.002573776 24 H : 0.002809307 0.011169156 0.006567430 25 H : -0.012710287 -0.005699310 -0.001231472 26 H : -0.014763997 0.004448900 0.003880646 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0002522776 -0.0000873386 0.0000003838 Norm of the Cartesian gradient ... 0.0725772631 RMS gradient ... 0.0082177568 MAX gradient ... 0.0214339361 ------- TIMINGS ------- Total SCF gradient time .... 1.862 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.060 sec ( 3.2%) RI-J Coulomb gradient .... 0.265 sec ( 14.2%) XC gradient .... 1.489 sec ( 80.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.1 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.800182352 Eh Current gradient norm .... 0.072577263 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 .... 0.956204724 Lowest eigenvalues of augmented Hessian: -0.028626794 0.012103078 0.012525958 0.013824135 0.013930732 Length of the computed step .... 0.306104631 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.011043 iter: 5 x= 0.000409 g= 37.506445 f(x)= 0.177507 iter: 10 x= -0.032465 g= 0.914119 f(x)= 0.000072 The output lambda is .... -0.032465 (13 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0283473355 Transforming coordinates: Iter 0: RMS(Cart)= 0.1470531163 RMS(Int)= 1.5660407061 Iter 5: RMS(Cart)= 0.0000000832 RMS(Int)= 0.0000000526 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0101963432 0.0001000000 NO MAX gradient 0.0385036917 0.0003000000 NO RMS step 0.0283473355 0.0020000000 NO MAX step 0.0774400400 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0410 Max(Angles) 3.97 Max(Dihed) 3.52 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) 1.3360 -0.015334 0.0102 1.3462 2. B(C 2,C 1) 1.4886 -0.018002 0.0204 1.5090 3. B(C 3,C 2) 1.4889 -0.032594 0.0369 1.5259 4. B(C 4,C 3) 1.3191 -0.038504 0.0242 1.3433 5. B(C 5,C 2) 1.5189 -0.019799 0.0248 1.5437 6. B(C 6,C 5) 1.5133 -0.021591 0.0266 1.5399 7. B(C 7,C 6) 1.4909 -0.035911 0.0410 1.5319 8. B(C 8,C 7) 1.4902 -0.014019 0.0160 1.5062 9. B(C 9,C 8) 1.3308 -0.022441 0.0147 1.3454 10. B(H 10,C 0) 1.0921 -0.005546 0.0075 1.0996 11. B(H 11,C 0) 1.0872 -0.010368 0.0138 1.1011 12. B(H 12,C 1) 1.0848 -0.013487 0.0179 1.1027 13. B(H 13,C 2) 1.1096 -0.001198 0.0017 1.1114 14. B(H 14,C 3) 1.0848 -0.012837 0.0170 1.1018 15. B(H 15,C 4) 1.0775 -0.012991 0.0168 1.0943 16. B(H 16,C 4) 1.0849 -0.011136 0.0148 1.0996 17. B(H 17,C 5) 1.1012 -0.004236 0.0059 1.1071 18. B(H 18,C 5) 1.1067 -0.001016 0.0014 1.1081 19. B(H 19,C 6) 1.1285 0.008174 -0.0125 1.1159 20. B(H 20,C 6) 1.1041 -0.004378 0.0062 1.1103 21. B(H 21,C 7) 1.1098 -0.000427 0.0006 1.1104 22. B(H 22,C 7) 1.1170 0.002354 -0.0035 1.1135 23. B(H 23,C 8) 1.0849 -0.012691 0.0168 1.1017 24. B(H 24,C 9) 1.0861 -0.010117 0.0135 1.0996 25. B(H 25,C 9) 1.0821 -0.012888 0.0169 1.0990 26. A(H 10,C 0,H 11) 120.35 0.006345 -1.04 119.31 27. A(C 1,C 0,H 11) 117.03 -0.008276 1.26 118.28 28. A(C 1,C 0,H 10) 122.62 0.001931 -0.21 122.41 29. A(C 0,C 1,H 12) 120.99 0.004784 -0.58 120.41 30. A(C 0,C 1,C 2) 122.25 -0.012376 1.65 123.90 31. A(C 2,C 1,H 12) 116.76 0.007591 -1.07 115.69 32. A(C 1,C 2,H 13) 111.91 0.004396 -2.19 109.72 33. A(C 1,C 2,C 3) 105.12 -0.001490 1.16 106.28 34. A(C 3,C 2,C 5) 111.19 -0.010279 3.04 114.23 35. A(C 5,C 2,H 13) 110.86 0.002435 -1.22 109.64 36. A(C 1,C 2,C 5) 110.21 0.000741 0.45 110.67 37. A(C 3,C 2,H 13) 107.38 0.003810 -1.09 106.29 38. A(C 2,C 3,C 4) 121.72 -0.030142 3.97 125.69 39. A(C 4,C 3,H 14) 121.89 0.016076 -2.04 119.85 40. A(C 2,C 3,H 14) 116.39 0.014066 -1.93 114.46 41. A(H 15,C 4,H 16) 121.17 0.009561 -1.56 119.62 42. A(C 3,C 4,H 16) 118.86 -0.003210 0.56 119.41 43. A(C 3,C 4,H 15) 119.97 -0.006351 1.00 120.97 44. A(H 17,C 5,H 18) 113.20 0.008505 -2.78 110.42 45. A(C 6,C 5,H 18) 107.63 -0.003183 0.20 107.83 46. A(C 2,C 5,H 18) 107.90 0.003747 -0.18 107.72 47. A(C 6,C 5,H 17) 106.94 0.000251 0.56 107.50 48. A(C 2,C 5,C 6) 111.23 -0.017226 3.08 114.31 49. A(C 2,C 5,H 17) 109.96 0.006945 -0.74 109.22 50. A(C 5,C 6,H 20) 111.89 0.007608 -1.68 110.21 51. A(C 7,C 6,H 19) 105.71 0.001188 0.80 106.52 52. A(C 5,C 6,H 19) 109.50 0.006466 -0.57 108.93 53. A(C 5,C 6,C 7) 113.20 -0.019106 2.90 116.11 54. A(H 19,C 6,H 20) 104.05 -0.003652 0.26 104.31 55. A(C 7,C 6,H 20) 111.86 0.008585 -1.78 110.08 56. A(H 21,C 7,H 22) 106.92 0.003110 -0.98 105.94 57. A(C 8,C 7,H 22) 108.78 -0.000919 0.14 108.92 58. A(C 6,C 7,H 22) 109.25 0.003481 -0.22 109.02 59. A(C 8,C 7,H 21) 111.78 0.008311 -1.60 110.19 60. A(C 6,C 7,H 21) 107.10 -0.001403 0.63 107.73 61. A(C 6,C 7,C 8) 112.82 -0.011809 1.89 114.71 62. A(C 9,C 8,H 23) 122.51 0.011165 -1.50 121.01 63. A(C 7,C 8,H 23) 116.52 0.003540 -0.44 116.07 64. A(C 7,C 8,C 9) 120.97 -0.014705 1.94 122.91 65. A(H 24,C 9,H 25) 124.36 0.012949 -2.12 122.25 66. A(C 8,C 9,H 25) 118.71 -0.006085 1.00 119.71 67. A(C 8,C 9,H 24) 116.93 -0.006864 1.12 118.05 68. D(C 2,C 1,C 0,H 10) -180.00 0.000713 -0.61 -180.61 69. D(H 12,C 1,C 0,H 11) -180.00 -0.000404 0.38 -179.62 70. D(H 12,C 1,C 0,H 10) 0.00 0.000079 0.00 0.00 71. D(C 2,C 1,C 0,H 11) 0.00 0.000230 -0.24 -0.24 72. D(C 3,C 2,C 1,H 12) 59.90 -0.006791 2.92 62.83 73. D(C 5,C 2,C 1,C 0) 120.00 0.005280 -1.01 118.99 74. D(C 3,C 2,C 1,C 0) -120.10 -0.007400 3.52 -116.58 75. D(H 13,C 2,C 1,C 0) -3.86 -0.001545 1.80 -2.05 76. D(C 5,C 2,C 1,H 12) -60.00 0.005889 -1.60 -61.60 77. D(H 14,C 3,C 2,C 5) 180.00 -0.002055 0.98 180.98 78. D(H 14,C 3,C 2,C 1) 60.75 0.003361 -1.85 58.89 79. D(C 4,C 3,C 2,H 13) 121.43 -0.002668 0.90 122.33 80. D(C 4,C 3,C 2,C 5) -0.00 -0.001918 1.27 1.27 81. D(C 4,C 3,C 2,C 1) -119.25 0.003498 -1.57 -120.82 82. D(H 15,C 4,C 3,C 2) -0.00 0.000391 -0.48 -0.48 83. D(H 16,C 4,C 3,H 14) 0.00 0.000455 -0.12 -0.12 84. D(H 16,C 4,C 3,C 2) -180.00 0.000310 -0.43 -180.42 85. D(H 15,C 4,C 3,H 14) 180.00 0.000536 -0.18 179.82 86. D(H 17,C 5,C 2,H 13) -53.80 0.006432 -3.03 -56.82 87. D(H 17,C 5,C 2,C 3) 65.58 0.006087 -3.21 62.37 88. D(H 17,C 5,C 2,C 1) -178.26 -0.001464 0.33 -177.94 89. D(C 6,C 5,C 2,H 13) 64.47 0.000460 -0.89 63.59 90. D(C 6,C 5,C 2,C 3) -176.15 0.000115 -1.07 -177.22 91. D(C 6,C 5,C 2,C 1) -59.99 -0.007436 2.47 -57.53 92. D(H 19,C 6,C 5,H 18) -60.35 0.002003 -0.10 -60.46 93. D(H 19,C 6,C 5,H 17) 177.72 -0.006469 2.77 180.49 94. D(H 19,C 6,C 5,C 2) 57.64 -0.005147 1.55 59.19 95. D(C 7,C 6,C 5,H 18) -178.03 0.008116 -2.54 -180.56 96. D(C 7,C 6,C 5,H 17) 60.05 -0.000356 0.34 60.38 97. D(C 7,C 6,C 5,C 2) -60.03 0.000966 -0.89 -60.92 98. D(C 8,C 7,C 6,C 5) -60.00 -0.000432 0.85 -59.15 99. D(H 21,C 7,C 6,H 20) -55.89 -0.000539 -0.19 -56.08 100. D(H 21,C 7,C 6,H 19) 56.73 -0.000127 -0.29 56.45 101. D(H 21,C 7,C 6,C 5) 176.59 -0.002305 1.19 177.79 102. D(C 8,C 7,C 6,H 20) 67.52 0.001334 -0.54 66.99 103. D(C 8,C 7,C 6,H 19) -179.86 0.001746 -0.63 -180.49 104. D(H 23,C 8,C 7,H 21) -179.23 -0.003313 1.44 -177.79 105. D(H 23,C 8,C 7,C 6) 60.00 0.000915 0.42 60.42 106. D(C 9,C 8,C 7,H 22) 118.61 0.003913 -0.50 118.11 107. D(C 9,C 8,C 7,H 21) 0.77 -0.004284 1.57 2.34 108. D(C 9,C 8,C 7,C 6) -120.00 -0.000056 0.56 -119.44 109. D(H 25,C 9,C 8,H 23) -0.00 -0.000307 -0.09 -0.09 110. D(H 25,C 9,C 8,C 7) 180.00 0.000723 -0.23 179.77 111. D(H 24,C 9,C 8,H 23) -180.00 -0.000354 -0.05 -180.05 112. D(H 24,C 9,C 8,C 7) -0.00 0.000676 -0.19 -0.19 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.507 %) Internal coordinates : 0.000 s ( 0.553 %) B/P matrices and projection : 0.001 s (30.424 %) Hessian update/contruction : 0.000 s ( 8.821 %) Making the step : 0.002 s (46.016 %) Converting the step to Cartesian: 0.000 s ( 2.649 %) Storing new data : 0.000 s ( 0.737 %) Checking convergence : 0.000 s ( 0.714 %) Final printing : 0.000 s ( 9.558 %) Total time : 0.004 s Time for energy+gradient : 11.058 s Time for complete geometry iter : 11.717 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.090223 2.068912 -0.236087 C -2.012131 0.886624 0.402888 C -1.205742 -0.287524 -0.095178 C -2.208210 -1.400741 -0.385201 C -2.214221 -2.617718 0.183421 C -0.114472 -0.669299 0.927785 C 0.858282 0.473769 1.271987 C 1.677701 1.035407 0.105879 C 2.550409 0.026702 -0.593740 C 3.889275 0.140671 -0.661779 H -2.693809 2.905654 0.144265 H -1.530762 2.191697 -1.176467 H -2.563100 0.723300 1.344000 H -0.732947 -0.032045 -1.067965 H -2.978729 -1.138645 -1.127940 H -1.456059 -2.898393 0.920938 H -2.992598 -3.341585 -0.098257 H 0.486003 -1.506918 0.523335 H -0.622823 -0.975044 1.863741 H 0.276715 1.328879 1.691384 H 1.532451 0.168102 2.099566 H 2.296040 1.870242 0.497969 H 0.985370 1.490989 -0.637741 H 2.029261 -0.827601 -1.054566 H 4.358713 1.013542 -0.185506 H 4.475607 -0.628980 -1.182937 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -3.949948 3.909677 -0.446140 1 C 6.0000 0 12.011 -3.802376 1.675477 0.761347 2 C 6.0000 0 12.011 -2.278522 -0.543342 -0.179860 3 C 6.0000 0 12.011 -4.172913 -2.647018 -0.727925 4 C 6.0000 0 12.011 -4.184271 -4.946769 0.346615 5 C 6.0000 0 12.011 -0.216321 -1.264792 1.753259 6 C 6.0000 0 12.011 1.621917 0.895294 2.403707 7 C 6.0000 0 12.011 3.170396 1.956635 0.200081 8 C 6.0000 0 12.011 4.819574 0.050460 -1.122006 9 C 6.0000 0 12.011 7.349664 0.265829 -1.250582 10 H 1.0000 0 1.008 -5.090561 5.490891 0.272621 11 H 1.0000 0 1.008 -2.892721 4.141707 -2.223201 12 H 1.0000 0 1.008 -4.843558 1.366839 2.539791 13 H 1.0000 0 1.008 -1.385068 -0.060555 -2.018162 14 H 1.0000 0 1.008 -5.628981 -2.151726 -2.131498 15 H 1.0000 0 1.008 -2.751552 -5.477169 1.740320 16 H 1.0000 0 1.008 -5.655190 -6.314681 -0.185679 17 H 1.0000 0 1.008 0.918413 -2.847663 0.988959 18 H 1.0000 0 1.008 -1.176965 -1.842565 3.521960 19 H 1.0000 0 1.008 0.522915 2.511217 3.196252 20 H 1.0000 0 1.008 2.895913 0.317667 3.967605 21 H 1.0000 0 1.008 4.338886 3.534245 0.941025 22 H 1.0000 0 1.008 1.862080 2.817561 -1.205155 23 H 1.0000 0 1.008 3.834747 -1.563939 -1.992840 24 H 1.0000 0 1.008 8.236775 1.915317 -0.350555 25 H 1.0000 0 1.008 8.457672 -1.188599 -2.235428 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.346176585033 0.00000000 0.00000000 C 2 1 0 1.508958227005 123.89800571 0.00000000 C 3 2 1 1.525879886410 106.22021227 243.41917999 C 4 3 2 1.343278926165 125.69298534 239.15177330 C 3 2 1 1.543720889130 110.57798700 118.99887732 C 6 3 2 1.539912340710 114.27350290 302.47910071 C 7 6 3 1.531892133214 116.09727689 299.07345162 C 8 7 6 1.506176911703 114.70746025 300.88673004 C 9 8 7 1.345429375821 122.91216762 240.57001973 H 1 2 3 1.099600676943 122.40960597 179.38374082 H 1 2 3 1.101084471731 118.28408158 359.75811277 H 2 1 3 1.102694140545 120.41114903 180.62056215 H 3 2 1 1.111360136058 109.71780214 357.93556216 H 4 3 2 1.101841062177 114.45682369 58.86363122 H 5 4 3 1.094312496031 120.96808538 359.51683362 H 5 4 3 1.099635557381 119.41413754 179.57597453 H 6 3 2 1.107139074289 109.17355399 182.08345759 H 6 3 2 1.108112978448 107.67686856 62.20216336 H 7 6 3 1.115941859273 108.88052638 59.18218379 H 7 6 3 1.110326085945 110.23087583 173.04454678 H 8 7 6 1.110417645712 107.74105139 177.80888589 H 8 7 6 1.113483808263 109.01312668 63.28883562 H 9 8 7 1.101721113764 116.07319934 60.43440112 H 10 9 8 1.099597282656 118.04559935 359.80745171 H 10 9 8 1.098978516728 119.70805957 179.76889845 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.543905073610 0.00000000 0.00000000 C 2 1 0 2.851517796567 123.89800571 0.00000000 C 3 2 1 2.883495098574 106.22021227 243.41917999 C 4 3 2 2.538429291921 125.69298534 239.15177330 C 3 2 1 2.917209707670 110.57798700 118.99887732 C 6 3 2 2.910012594187 114.27350290 302.47910071 C 7 6 3 2.894856598483 116.09727689 299.07345162 C 8 7 6 2.846261872354 114.70746025 300.88673004 C 9 8 7 2.542493052835 122.91216762 240.57001973 H 1 2 3 2.077944136096 122.40960597 179.38374082 H 1 2 3 2.080748101885 118.28408158 359.75811277 H 2 1 3 2.083789935110 120.41114903 180.62056215 H 3 2 1 2.100166293307 109.71780214 357.93556216 H 4 3 2 2.082177850624 114.45682369 58.86363122 H 5 4 3 2.067950922427 120.96808538 359.51683362 H 5 4 3 2.078010050572 119.41413754 179.57597453 H 6 3 2 2.092189642569 109.17355399 182.08345759 H 6 3 2 2.094030054710 107.67686856 62.20216336 H 7 6 3 2.108824495405 108.88052638 59.18218379 H 7 6 3 2.098212221784 110.23087583 173.04454678 H 8 7 6 2.098385244668 107.74105139 177.80888589 H 8 7 6 2.104179452173 109.01312668 63.28883562 H 9 8 7 2.081951180973 116.07319934 60.43440112 H 10 9 8 2.077937721823 118.04559935 359.80745171 H 10 9 8 2.076768423679 119.70805957 179.76889845 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5265 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12915 la=0 lb=0: 1787 shell pairs la=1 lb=0: 1998 shell pairs la=1 lb=1: 585 shell pairs la=2 lb=0: 544 shell pairs la=2 lb=1: 305 shell pairs la=2 lb=2: 46 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.32 MB left = 4085.68 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.090090075965 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.982e-04 Time for diagonalization ... 0.007 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.030 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 ... 111118 Total number of batches ... 1749 Average number of points per batch ... 63 Average number of grid points per atom ... 4274 Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.0 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: 13.3 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 -389.7823872667975138 0.00e+00 1.55e-03 2.03e-02 2.46e-02 0.700 0.6 2 -389.7850031229120304 -2.62e-03 1.40e-03 1.78e-02 1.88e-02 0.700 0.6 ***Turning on AO-DIIS*** 3 -389.7869720724794433 -1.97e-03 1.06e-03 1.28e-02 1.36e-02 0.700 0.3 4 -389.7883570218638170 -1.38e-03 2.60e-03 3.17e-02 9.61e-03 0.000 0.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.7916082973566745 -3.25e-03 1.05e-04 9.08e-04 5.55e-04 0.3 *** Restarting incremental Fock matrix formation *** 6 -389.7916113455961522 -3.05e-06 8.36e-05 7.85e-04 1.06e-04 0.2 7 -389.7916108107838227 5.35e-07 4.58e-05 4.38e-04 1.62e-04 0.2 8 -389.7916123875028234 -1.58e-06 3.37e-05 2.86e-04 9.02e-05 0.2 9 -389.7916119569908915 4.31e-07 2.48e-05 2.08e-04 1.89e-04 1.4 10 -389.7916124782292400 -5.21e-07 3.45e-06 3.46e-05 3.87e-06 0.4 11 -389.7916124779837901 2.45e-10 2.11e-06 2.30e-05 6.12e-06 0.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79161247910031 Eh -10606.76901 eV Components: Nuclear Repulsion : 503.09009007596512 Eh 13689.77733 eV Electronic Energy : -892.88170255506543 Eh -24296.54634 eV One Electron Energy: -1521.46182544497378 Eh -41401.08106 eV Two Electron Energy: 628.58012288990835 Eh 17104.53472 eV Virial components: Potential Energy : -774.77744151675518 Eh -21082.76601 eV Kinetic Energy : 384.98582903765487 Eh 10475.99700 eV Virial Ratio : 2.01248301386432 DFT components: N(Alpha) : 38.000007512570 electrons N(Beta) : 38.000007512570 electrons N(Total) : 76.000015025139 electrons E(X) : -56.972875563419 Eh E(C) : -2.472204164891 Eh E(XC) : -59.445079728309 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.4545e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3041e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1113e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.5474e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.1218e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.1366e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 5 sec Finished LeanSCF after 5.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024506855 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.816119333912 ------------------------- -------------------- ************************************************************ * 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 ( 0.3 sec) XC gradient ... done ( 1.5 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000394247 0.000548625 -0.000149067 2 C : -0.000418720 0.000299638 0.000033894 3 C : -0.000248321 -0.000084379 -0.000089226 4 C : -0.000313090 -0.000342070 -0.000178455 5 C : -0.000226777 -0.000505320 -0.000021984 6 C : 0.000056649 -0.000238145 0.000295937 7 C : 0.000234716 0.000101648 0.000415495 8 C : 0.000358970 0.000249274 -0.000001856 9 C : 0.000422091 -0.000018742 -0.000215330 10 C : 0.000415102 -0.000030440 -0.000162824 11 H : -0.000060580 0.000096029 -0.000007514 12 H : -0.000098333 0.000140541 -0.000069841 13 H : -0.000116599 0.000090732 0.000047845 14 H : -0.000095576 -0.000016399 -0.000076922 15 H : -0.000081740 -0.000084440 -0.000063950 16 H : -0.000058895 -0.000133797 0.000008018 17 H : -0.000047511 -0.000083063 -0.000007952 18 H : 0.000035811 -0.000083980 0.000057578 19 H : 0.000019400 -0.000047726 0.000111269 20 H : 0.000070506 0.000043244 0.000117416 21 H : 0.000042735 0.000007876 0.000126256 22 H : 0.000073519 0.000066710 0.000011648 23 H : 0.000128249 0.000081571 -0.000038961 24 H : 0.000147889 -0.000032261 -0.000088222 25 H : 0.000087949 -0.000004228 -0.000026517 26 H : 0.000066804 -0.000020898 -0.000026733 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 ... 0.0016299481 RMS gradient ... 0.0001845553 MAX gradient ... 0.0005486249 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000149190 0.005502826 -0.001964500 2 C : -0.002906221 -0.007778038 0.005502861 3 C : 0.006998478 0.007005938 -0.004670360 4 C : -0.009787065 -0.000429287 -0.001322878 5 C : 0.004913422 -0.003701651 0.004912041 6 C : -0.004109795 -0.008673277 0.002734094 7 C : 0.009743898 -0.007093209 -0.004700759 8 C : -0.001238118 0.001808474 0.002222296 9 C : -0.000151217 -0.008539191 -0.004741014 10 C : 0.010160235 0.005492913 0.001590495 11 H : -0.000031403 -0.001079089 0.000769888 12 H : 0.000884386 -0.004430560 0.001490805 13 H : 0.000576783 0.000577738 -0.001762481 14 H : -0.000237603 -0.003495963 0.000472239 15 H : 0.001306278 -0.000459947 0.000971336 16 H : -0.001179355 0.004235836 -0.002859687 17 H : -0.000948470 0.002955709 -0.002205650 18 H : 0.003253775 0.006155259 -0.002689966 19 H : -0.001791752 0.005157459 -0.000770001 20 H : 0.000318076 0.002387516 0.000404332 21 H : -0.001562036 0.003655221 0.002042812 22 H : -0.001513700 0.000040851 0.002112710 23 H : 0.000863290 -0.000352881 -0.000151119 24 H : -0.001068838 0.002494928 0.002042033 25 H : -0.006714526 0.000972507 0.001255459 26 H : -0.005629329 -0.002410083 -0.000684988 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0004045637 0.0000267511 -0.0002125027 Norm of the Cartesian gradient ... 0.0349763383 RMS gradient ... 0.0039602905 MAX gradient ... 0.0101602349 ------- TIMINGS ------- Total SCF gradient time .... 1.922 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.054 sec ( 2.8%) RI-J Coulomb gradient .... 0.254 sec ( 13.2%) XC gradient .... 1.533 sec ( 79.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.816119334 Eh Current gradient norm .... 0.034976338 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 .... 0.984046875 Lowest eigenvalues of augmented Hessian: -0.003506151 0.012095487 0.012603954 0.013828635 0.013937986 Length of the computed step .... 0.180793605 The final length of the internal step .... 0.180793605 Converting the step to Cartesian space: Initial RMS(Int)= 0.0170833899 Transforming coordinates: Iter 0: RMS(Cart)= 0.0566526703 RMS(Int)= 0.8391710714 Iter 5: RMS(Cart)= 0.0000000181 RMS(Int)= 0.0000000143 done Storing new coordinates .... done The predicted energy change is .... -0.001810377 Previously predicted energy change .... -0.015598118 Actually observed energy change .... -0.015936981 Ratio of predicted to observed change .... 1.021724633 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0159369815 0.0000050000 NO RMS gradient 0.0025260495 0.0001000000 NO MAX gradient 0.0088651044 0.0003000000 NO RMS step 0.0170833899 0.0020000000 NO MAX step 0.0539503761 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0110 Max(Angles) 2.23 Max(Dihed) 3.09 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) 1.3462 -0.000185 0.0009 1.3470 2. B(C 2,C 1) 1.5090 -0.003419 0.0062 1.5152 3. B(C 3,C 2) 1.5259 0.001938 -0.0005 1.5254 4. B(C 4,C 3) 1.3433 -0.003228 0.0042 1.3475 5. B(C 5,C 2) 1.5437 0.000559 0.0006 1.5443 6. B(C 6,C 5) 1.5399 0.001200 -0.0003 1.5397 7. B(C 7,C 6) 1.5319 -0.005784 0.0110 1.5429 8. B(C 8,C 7) 1.5062 -0.000393 0.0016 1.5078 9. B(C 9,C 8) 1.3454 -0.001938 0.0026 1.3480 10. B(H 10,C 0) 1.0996 -0.000541 0.0014 1.1010 11. B(H 11,C 0) 1.1011 -0.001314 0.0031 1.1042 12. B(H 12,C 1) 1.1027 -0.001880 0.0043 1.1070 13. B(H 13,C 2) 1.1114 -0.001319 0.0026 1.1139 14. B(H 14,C 3) 1.1018 -0.001681 0.0039 1.1057 15. B(H 15,C 4) 1.0943 -0.003825 0.0074 1.1017 16. B(H 16,C 4) 1.0996 -0.000711 0.0021 1.1017 17. B(H 17,C 5) 1.1071 -0.001911 0.0038 1.1110 18. B(H 18,C 5) 1.1081 -0.001251 0.0024 1.1105 19. B(H 19,C 6) 1.1159 0.001818 -0.0044 1.1116 20. B(H 20,C 6) 1.1103 -0.000434 0.0012 1.1115 21. B(H 21,C 7) 1.1104 -0.000067 0.0002 1.1106 22. B(H 22,C 7) 1.1135 -0.000578 0.0009 1.1144 23. B(H 23,C 8) 1.1017 -0.002284 0.0049 1.1066 24. B(H 24,C 9) 1.0996 -0.001550 0.0035 1.1031 25. B(H 25,C 9) 1.0990 -0.000991 0.0027 1.1017 26. A(H 10,C 0,H 11) 119.31 0.004009 -0.92 118.38 27. A(C 1,C 0,H 11) 118.28 -0.005510 1.16 119.44 28. A(C 1,C 0,H 10) 122.41 0.001501 -0.24 122.17 29. A(C 0,C 1,H 12) 120.41 0.002243 -0.39 120.02 30. A(C 0,C 1,C 2) 123.90 -0.005355 1.02 124.92 31. A(C 2,C 1,H 12) 115.69 0.003112 -0.63 115.06 32. A(C 1,C 2,H 13) 109.72 0.003670 -1.40 108.32 33. A(C 1,C 2,C 3) 106.22 -0.004576 1.56 107.78 34. A(C 3,C 2,C 5) 114.20 0.003704 -0.34 113.86 35. A(C 5,C 2,H 13) 109.64 -0.000459 -0.42 109.22 36. A(C 1,C 2,C 5) 110.58 -0.001591 0.68 111.26 37. A(C 3,C 2,H 13) 106.31 -0.000649 -0.05 106.26 38. A(C 2,C 3,C 4) 125.69 -0.004906 1.08 126.77 39. A(C 4,C 3,H 14) 119.85 0.002464 -0.52 119.33 40. A(C 2,C 3,H 14) 114.46 0.002443 -0.55 113.90 41. A(H 15,C 4,H 16) 119.62 0.005056 -1.16 118.45 42. A(C 3,C 4,H 16) 119.41 -0.002703 0.60 120.02 43. A(C 3,C 4,H 15) 120.97 -0.002354 0.56 121.53 44. A(H 17,C 5,H 18) 110.40 0.005714 -2.23 108.18 45. A(C 6,C 5,H 18) 107.81 -0.003073 0.49 108.30 46. A(C 2,C 5,H 18) 107.68 -0.001731 0.62 108.30 47. A(C 6,C 5,H 17) 107.50 -0.003825 1.19 108.68 48. A(C 2,C 5,C 6) 114.27 0.001332 0.27 114.54 49. A(C 2,C 5,H 17) 109.17 0.001879 -0.38 108.80 50. A(C 5,C 6,H 20) 110.23 0.001452 -1.15 109.08 51. A(C 7,C 6,H 19) 106.49 -0.001184 0.91 107.40 52. A(C 5,C 6,H 19) 108.88 -0.000217 0.27 109.15 53. A(C 5,C 6,C 7) 116.10 0.000195 -0.06 116.04 54. A(H 19,C 6,H 20) 104.32 -0.003119 1.19 105.51 55. A(C 7,C 6,H 20) 110.09 0.002332 -0.89 109.20 56. A(H 21,C 7,H 22) 105.93 0.000234 -0.17 105.76 57. A(C 8,C 7,H 22) 108.91 -0.000615 0.10 109.01 58. A(C 6,C 7,H 22) 109.01 0.001120 -0.26 108.75 59. A(C 8,C 7,H 21) 110.17 0.002095 -0.62 109.55 60. A(C 6,C 7,H 21) 107.74 -0.001916 0.61 108.35 61. A(C 6,C 7,C 8) 114.71 -0.000833 0.30 115.01 62. A(C 9,C 8,H 23) 121.01 0.006149 -1.16 119.85 63. A(C 7,C 8,H 23) 116.07 0.000969 -0.15 115.92 64. A(C 7,C 8,C 9) 122.91 -0.007117 1.32 124.23 65. A(H 24,C 9,H 25) 122.25 0.008865 -2.01 120.23 66. A(C 8,C 9,H 25) 119.71 -0.003758 0.88 120.59 67. A(C 8,C 9,H 24) 118.05 -0.005107 1.14 119.18 68. D(C 2,C 1,C 0,H 10) 179.38 -0.000041 -0.03 179.35 69. D(H 12,C 1,C 0,H 11) -179.62 0.000051 0.03 -179.59 70. D(H 12,C 1,C 0,H 10) 0.00 0.000036 0.08 0.09 71. D(C 2,C 1,C 0,H 11) -0.24 -0.000026 -0.08 -0.32 72. D(C 3,C 2,C 1,H 12) 62.83 0.000073 1.47 64.30 73. D(C 5,C 2,C 1,C 0) 119.00 -0.000442 0.70 119.70 74. D(C 3,C 2,C 1,C 0) -116.58 0.000149 1.58 -115.00 75. D(H 13,C 2,C 1,C 0) -2.06 -0.001245 1.73 -0.34 76. D(C 5,C 2,C 1,H 12) -61.59 -0.000517 0.59 -61.00 77. D(H 14,C 3,C 2,C 5) -178.99 -0.001383 0.94 -178.05 78. D(H 14,C 3,C 2,C 1) 58.86 0.001572 -0.67 58.19 79. D(C 4,C 3,C 2,H 13) 122.33 -0.000427 0.76 123.09 80. D(C 4,C 3,C 2,C 5) 1.30 -0.001661 1.53 2.83 81. D(C 4,C 3,C 2,C 1) -120.85 0.001294 -0.09 -120.94 82. D(H 15,C 4,C 3,C 2) -0.48 0.000197 -0.36 -0.84 83. D(H 16,C 4,C 3,H 14) -0.12 -0.000110 0.27 0.15 84. D(H 16,C 4,C 3,C 2) 179.58 0.000180 -0.34 179.24 85. D(H 15,C 4,C 3,H 14) 179.82 -0.000093 0.25 180.07 86. D(H 17,C 5,C 2,H 13) -56.81 0.002353 -2.35 -59.16 87. D(H 17,C 5,C 2,C 3) 62.36 0.003638 -2.93 59.43 88. D(H 17,C 5,C 2,C 1) -177.92 -0.000900 -0.76 -178.67 89. D(C 6,C 5,C 2,H 13) 63.59 -0.000304 -0.94 62.64 90. D(C 6,C 5,C 2,C 3) -177.25 0.000980 -1.52 -178.77 91. D(C 6,C 5,C 2,C 1) -57.52 -0.003557 0.65 -56.87 92. D(H 19,C 6,C 5,H 18) -60.47 0.000969 1.39 -59.08 93. D(H 19,C 6,C 5,H 17) -179.49 -0.002046 3.09 -176.40 94. D(H 19,C 6,C 5,C 2) 59.18 -0.002540 2.62 61.81 95. D(C 7,C 6,C 5,H 18) 179.42 0.002547 0.09 179.52 96. D(C 7,C 6,C 5,H 17) 60.40 -0.000468 1.79 62.19 97. D(C 7,C 6,C 5,C 2) -60.93 -0.000962 1.33 -59.60 98. D(C 8,C 7,C 6,C 5) -59.11 -0.001509 1.42 -57.69 99. D(H 21,C 7,C 6,H 20) -56.09 0.001992 -0.83 -56.92 100. D(H 21,C 7,C 6,H 19) 56.42 -0.001154 0.65 57.07 101. D(H 21,C 7,C 6,C 5) 177.81 -0.002201 1.57 179.38 102. D(C 8,C 7,C 6,H 20) 66.99 0.002684 -0.98 66.01 103. D(C 8,C 7,C 6,H 19) 179.50 -0.000462 0.50 180.00 104. D(H 23,C 8,C 7,H 21) -177.80 -0.001167 1.50 -176.30 105. D(H 23,C 8,C 7,C 6) 60.43 0.000337 0.95 61.39 106. D(C 9,C 8,C 7,H 22) 118.11 -0.000047 0.87 118.98 107. D(C 9,C 8,C 7,H 21) 2.33 -0.001144 1.37 3.70 108. D(C 9,C 8,C 7,C 6) -119.43 0.000361 0.81 -118.62 109. D(H 25,C 9,C 8,H 23) -0.09 -0.000133 0.16 0.07 110. D(H 25,C 9,C 8,C 7) 179.77 -0.000166 0.30 180.07 111. D(H 24,C 9,C 8,H 23) 179.95 0.000007 -0.05 179.90 112. D(H 24,C 9,C 8,C 7) -0.19 -0.000026 0.10 -0.10 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.599 %) Internal coordinates : 0.000 s ( 0.788 %) B/P matrices and projection : 0.001 s (40.618 %) Hessian update/contruction : 0.000 s ( 8.798 %) Making the step : 0.001 s (31.473 %) Converting the step to Cartesian: 0.000 s ( 3.059 %) Storing new data : 0.000 s ( 0.851 %) Checking convergence : 0.000 s ( 1.009 %) Final printing : 0.000 s (12.804 %) Total time : 0.003 s Time for energy+gradient : 10.783 s Time for complete geometry iter : 11.326 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.100497 2.080358 -0.275350 C -2.011017 0.908096 0.382160 C -1.197819 -0.284620 -0.078202 C -2.170141 -1.417714 -0.390565 C -2.195446 -2.638778 0.178726 C -0.117859 -0.658739 0.960416 C 0.854736 0.482462 1.310082 C 1.672816 1.058205 0.135416 C 2.520322 0.053874 -0.603760 C 3.863900 0.115716 -0.694088 H -2.714499 2.915437 0.095930 H -1.547455 2.215552 -1.221444 H -2.566829 0.759721 1.327932 H -0.704542 -0.021604 -1.041706 H -2.923049 -1.162874 -1.159238 H -1.463702 -2.930671 0.948860 H -2.959361 -3.372498 -0.124471 H 0.467951 -1.519318 0.572519 H -0.628239 -0.979421 1.893109 H 0.283203 1.322858 1.760294 H 1.550291 0.136135 2.104857 H 2.318170 1.873716 0.525088 H 0.973765 1.543084 -0.584369 H 1.972969 -0.774615 -1.092300 H 4.398177 0.947262 -0.204342 H 4.424158 -0.651627 -1.251762 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -3.969363 3.931307 -0.520335 1 C 6.0000 0 12.011 -3.800272 1.716053 0.722177 2 C 6.0000 0 12.011 -2.263550 -0.537853 -0.147781 3 C 6.0000 0 12.011 -4.100972 -2.679091 -0.738061 4 C 6.0000 0 12.011 -4.148791 -4.986567 0.337744 5 C 6.0000 0 12.011 -0.222722 -1.244836 1.814922 6 C 6.0000 0 12.011 1.615217 0.911722 2.475695 7 C 6.0000 0 12.011 3.161165 1.999718 0.255900 8 C 6.0000 0 12.011 4.762718 0.101808 -1.140941 9 C 6.0000 0 12.011 7.301713 0.218672 -1.311637 10 H 1.0000 0 1.008 -5.129660 5.509378 0.181282 11 H 1.0000 0 1.008 -2.924267 4.186787 -2.308195 12 H 1.0000 0 1.008 -4.850604 1.435665 2.509428 13 H 1.0000 0 1.008 -1.331392 -0.040825 -1.968540 14 H 1.0000 0 1.008 -5.523762 -2.197514 -2.190642 15 H 1.0000 0 1.008 -2.765996 -5.538165 1.793086 16 H 1.0000 0 1.008 -5.592381 -6.373098 -0.235217 17 H 1.0000 0 1.008 0.884299 -2.871095 1.081904 18 H 1.0000 0 1.008 -1.187199 -1.850838 3.577458 19 H 1.0000 0 1.008 0.535176 2.499839 3.326474 20 H 1.0000 0 1.008 2.929624 0.257258 3.977604 21 H 1.0000 0 1.008 4.380707 3.540811 0.992273 22 H 1.0000 0 1.008 1.840150 2.916006 -1.104298 23 H 1.0000 0 1.008 3.728371 -1.463811 -2.064148 24 H 1.0000 0 1.008 8.311350 1.790066 -0.386150 25 H 1.0000 0 1.008 8.360447 -1.231397 -2.365488 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.347042289854 0.00000000 0.00000000 C 2 1 0 1.515188196446 124.91659389 0.00000000 C 3 2 1 1.525412043292 107.74844923 245.03192040 C 4 3 2 1.347490480569 126.76796893 239.04695181 C 3 2 1 1.544346320083 111.20278625 119.67929376 C 6 3 2 1.539658653708 114.51440485 303.12049993 C 7 6 3 1.542910771521 116.01568289 300.38848520 C 8 7 6 1.507756040450 115.00613038 302.31687935 C 9 8 7 1.348030150701 124.23114080 241.38796882 H 1 2 3 1.101001959617 122.17469778 179.35138700 H 1 2 3 1.104186055215 119.43980278 359.67615345 H 2 1 3 1.106990168904 120.02100964 180.73678249 H 3 2 1 1.113929585419 108.33678735 359.63886515 H 4 3 2 1.105744482846 113.90214911 58.17470792 H 5 4 3 1.101706492665 121.53007413 359.15789076 H 5 4 3 1.101744289161 120.01550070 179.23699256 H 6 3 2 1.110960939193 108.75840555 181.33611940 H 6 3 2 1.110514131052 108.26460116 64.01634390 H 7 6 3 1.111577927563 109.12113528 61.80009441 H 7 6 3 1.111488871876 109.07157914 176.61366020 H 8 7 6 1.110578371582 108.36019422 179.37997127 H 8 7 6 1.114392612108 108.75374844 64.86414657 H 9 8 7 1.106644540017 115.91850579 61.39248801 H 10 9 8 1.103073485651 119.18206295 359.90220299 H 10 9 8 1.101683184706 120.58617632 180.07110035 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.545541018634 0.00000000 0.00000000 C 2 1 0 2.863290732633 124.91659389 0.00000000 C 3 2 1 2.882611003207 107.74844923 245.03192040 C 4 3 2 2.546387976342 126.76796893 239.04695181 C 3 2 1 2.918391600885 111.20278625 119.67929376 C 6 3 2 2.909533195230 114.51440485 303.12049993 C 7 6 3 2.915678807252 116.01568289 300.38848520 C 8 7 6 2.849245993216 115.00613038 302.31687935 C 9 8 7 2.547407805094 124.23114080 241.38796882 H 1 2 3 2.080592176587 122.17469778 179.35138700 H 1 2 3 2.086609245251 119.43980278 359.67615345 H 2 1 3 2.091908252171 120.02100964 180.73678249 H 3 2 1 2.105021848915 108.33678735 359.63886515 H 4 3 2 2.089554246674 113.90214911 58.17470792 H 5 4 3 2.081923551101 121.53007413 359.15789076 H 5 4 3 2.081994976127 120.01550070 179.23699256 H 6 3 2 2.099411920559 108.75840555 181.33611940 H 6 3 2 2.098567575538 108.26460116 64.01634390 H 7 6 3 2.100577859606 109.12113528 61.80009441 H 7 6 3 2.100409568747 109.07157914 176.61366020 H 8 7 6 2.098688972547 108.36019422 179.37997127 H 8 7 6 2.105896842549 108.75374844 64.86414657 H 9 8 7 2.091255108230 115.91850579 61.39248801 H 10 9 8 2.084506793470 119.18206295 359.90220299 H 10 9 8 2.081879505441 120.58617632 180.07110035 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5265 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12910 la=0 lb=0: 1787 shell pairs la=1 lb=0: 1997 shell pairs la=1 lb=1: 586 shell pairs la=2 lb=0: 544 shell pairs la=2 lb=1: 305 shell pairs la=2 lb=2: 46 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.31 MB left = 4085.69 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 501.793862116523 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.019e-03 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 ... 111133 Total number of batches ... 1750 Average number of points per batch ... 63 Average number of grid points per atom ... 4274 Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.0 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 0.7 sec Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7914514041081588 0.00e+00 5.64e-04 4.17e-03 1.65e-02 0.700 1.1 2 -389.7922089120255009 -7.58e-04 5.20e-04 3.72e-03 1.26e-02 0.700 0.3 ***Turning on AO-DIIS*** 3 -389.7927913340295731 -5.82e-04 4.05e-04 2.79e-03 9.14e-03 0.700 0.5 4 -389.7932049137685340 -4.14e-04 1.00e-03 6.65e-03 6.48e-03 0.000 0.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.7941745406522500 -9.70e-04 4.02e-05 2.85e-04 1.60e-04 0.8 *** Restarting incremental Fock matrix formation *** 6 -389.7941752355011999 -6.95e-07 3.28e-05 1.84e-04 6.22e-05 1.3 7 -389.7941753450466535 -1.10e-07 1.59e-05 1.40e-04 4.02e-05 0.2 8 -389.7941754007085251 -5.57e-08 1.25e-05 1.16e-04 3.87e-05 0.3 9 -389.7941754015623133 -8.54e-10 8.73e-06 7.36e-05 4.06e-05 0.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79417543496601 Eh -10606.83875 eV Components: Nuclear Repulsion : 501.79386211652292 Eh 13654.50517 eV Electronic Energy : -891.58803755148892 Eh -24261.34392 eV One Electron Energy: -1518.89143571474324 Eh -41331.13720 eV Two Electron Energy: 627.30339816325431 Eh 17069.79328 eV Virial components: Potential Energy : -774.66697500127157 Eh -21079.76006 eV Kinetic Energy : 384.87279956630550 Eh 10472.92131 eV Virial Ratio : 2.01278701917674 DFT components: N(Alpha) : 37.999979085116 electrons N(Beta) : 37.999979085116 electrons N(Total) : 75.999958170232 electrons E(X) : -56.945813325208 Eh E(C) : -2.469808694513 Eh E(XC) : -59.415622019721 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.5379e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.3620e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.7306e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.5977e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.0615e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.7695e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 6 sec Finished LeanSCF after 6.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024389429 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.818564864038 ------------------------- -------------------- ************************************************************ * 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 ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 1.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000394533 0.000542142 -0.000158353 2 C : -0.000424506 0.000303216 0.000025911 3 C : -0.000248866 -0.000085926 -0.000085611 4 C : -0.000307954 -0.000347543 -0.000181326 5 C : -0.000224500 -0.000504239 -0.000024011 6 C : 0.000055342 -0.000235585 0.000305619 7 C : 0.000234873 0.000100872 0.000423807 8 C : 0.000357494 0.000255126 0.000006623 9 C : 0.000425005 -0.000011808 -0.000222217 10 C : 0.000413822 -0.000037593 -0.000170976 11 H : -0.000059489 0.000093405 -0.000009108 12 H : -0.000095518 0.000137535 -0.000070822 13 H : -0.000117841 0.000091739 0.000046073 14 H : -0.000095292 -0.000016182 -0.000073162 15 H : -0.000080129 -0.000085916 -0.000065270 16 H : -0.000057927 -0.000132973 0.000008564 17 H : -0.000046223 -0.000082017 -0.000008402 18 H : 0.000032413 -0.000084639 0.000060577 19 H : 0.000019017 -0.000046288 0.000113640 20 H : 0.000070850 0.000043768 0.000122012 21 H : 0.000041250 0.000007903 0.000125026 22 H : 0.000071586 0.000067169 0.000012589 23 H : 0.000127923 0.000084940 -0.000034065 24 H : 0.000149944 -0.000029781 -0.000092160 25 H : 0.000087347 -0.000005650 -0.000026857 26 H : 0.000065911 -0.000021673 -0.000028101 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 ... 0.0016368506 RMS gradient ... 0.0001853368 MAX gradient ... 0.0005421418 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001255019 0.005148526 -0.000800111 2 C : -0.001184630 -0.003092554 0.002152997 3 C : 0.004232180 0.004334100 -0.002484452 4 C : -0.004274445 0.000274672 -0.001474266 5 C : 0.000760016 -0.005088890 0.002623391 6 C : -0.002683032 -0.005111225 0.002680373 7 C : 0.002462720 -0.001724515 -0.000532197 8 C : -0.000320221 0.001741722 0.000599982 9 C : -0.000303771 -0.003590140 -0.002526611 10 C : 0.008770464 0.002281604 0.000165005 11 H : -0.000349437 -0.000169147 0.000531922 12 H : 0.001292449 -0.002493635 -0.000204420 13 H : -0.000364869 -0.000208939 0.000374231 14 H : 0.000081722 -0.001634517 -0.000164093 15 H : -0.000117386 0.000471586 -0.000438324 16 H : 0.001408296 0.001711261 0.000327630 17 H : -0.001393391 0.001011194 -0.001436107 18 H : 0.002413722 0.002246746 -0.001943773 19 H : -0.001127303 0.002315885 -0.000092784 20 H : 0.000542103 0.000280597 0.000004735 21 H : -0.000395891 0.001310147 0.001228917 22 H : -0.000492583 -0.000004820 0.000687610 23 H : 0.000233569 0.000249697 -0.000210709 24 H : -0.001690567 0.000157990 0.000562713 25 H : -0.003553594 0.001755084 0.001465951 26 H : -0.002691101 -0.002172429 -0.001097611 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0004229880 -0.0000866884 -0.0003766139 Norm of the Cartesian gradient ... 0.0194403178 RMS gradient ... 0.0022011825 MAX gradient ... 0.0087704644 ------- TIMINGS ------- Total SCF gradient time .... 2.002 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.366 sec ( 18.3%) RI-J Coulomb gradient .... 0.357 sec ( 17.9%) XC gradient .... 1.231 sec ( 61.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.818564864 Eh Current gradient norm .... 0.019440318 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 .... 0.984428720 Lowest eigenvalues of augmented Hessian: -0.001470724 0.011858404 0.012419118 0.013636222 0.013910448 Length of the computed step .... 0.178564709 The final length of the internal step .... 0.178564709 Converting the step to Cartesian space: Initial RMS(Int)= 0.0168727791 Transforming coordinates: Iter 0: RMS(Cart)= 0.0572955145 RMS(Int)= 1.0245723466 Iter 5: RMS(Cart)= 0.0000000208 RMS(Int)= 0.0000000170 done Storing new coordinates .... done The predicted energy change is .... -0.000758809 Previously predicted energy change .... -0.001810377 Actually observed energy change .... -0.002445530 Ratio of predicted to observed change .... 1.350840272 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0024455301 0.0000050000 NO RMS gradient 0.0013237927 0.0001000000 NO MAX gradient 0.0054014163 0.0003000000 NO RMS step 0.0168727791 0.0020000000 NO MAX step 0.0526504956 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0052 Max(Angles) 2.07 Max(Dihed) 3.02 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) 1.3470 0.002414 -0.0020 1.3450 2. B(C 2,C 1) 1.5152 0.000969 0.0003 1.5155 3. B(C 3,C 2) 1.5254 0.003588 -0.0052 1.5202 4. B(C 4,C 3) 1.3475 0.002785 -0.0008 1.3467 5. B(C 5,C 2) 1.5443 0.001529 -0.0019 1.5424 6. B(C 6,C 5) 1.5397 0.001920 -0.0028 1.5369 7. B(C 7,C 6) 1.5429 0.000411 0.0035 1.5464 8. B(C 8,C 7) 1.5078 0.002040 -0.0029 1.5048 9. B(C 9,C 8) 1.3480 0.002567 -0.0016 1.3465 10. B(H 10,C 0) 1.1010 0.000243 0.0001 1.1011 11. B(H 11,C 0) 1.1042 0.000520 0.0001 1.1043 12. B(H 12,C 1) 1.1070 0.000530 0.0005 1.1075 13. B(H 13,C 2) 1.1139 -0.000209 0.0011 1.1150 14. B(H 14,C 3) 1.1057 0.000489 0.0005 1.1062 15. B(H 15,C 4) 1.1017 0.000718 0.0006 1.1023 16. B(H 16,C 4) 1.1017 0.000686 -0.0004 1.1013 17. B(H 17,C 5) 1.1110 0.000209 0.0005 1.1115 18. B(H 18,C 5) 1.1105 -0.000228 0.0011 1.1116 19. B(H 19,C 6) 1.1116 -0.000062 -0.0013 1.1103 20. B(H 20,C 6) 1.1115 0.000220 -0.0000 1.1115 21. B(H 21,C 7) 1.1106 -0.000049 0.0002 1.1108 22. B(H 22,C 7) 1.1144 0.000102 -0.0003 1.1141 23. B(H 23,C 8) 1.1066 0.000469 0.0007 1.1074 24. B(H 24,C 9) 1.1031 0.000254 0.0008 1.1038 25. B(H 25,C 9) 1.1017 0.000699 -0.0002 1.1015 26. A(H 10,C 0,H 11) 118.38 0.002347 -0.92 117.47 27. A(C 1,C 0,H 11) 119.44 -0.003436 1.21 120.65 28. A(C 1,C 0,H 10) 122.17 0.001089 -0.29 121.89 29. A(C 0,C 1,H 12) 120.02 0.000961 -0.32 119.70 30. A(C 0,C 1,C 2) 124.92 -0.001739 0.69 125.60 31. A(C 2,C 1,H 12) 115.06 0.000777 -0.36 114.69 32. A(C 1,C 2,H 13) 108.34 0.001504 -1.18 107.16 33. A(C 1,C 2,C 3) 107.75 -0.001759 1.15 108.90 34. A(C 3,C 2,C 5) 113.80 0.001055 -0.01 113.79 35. A(C 5,C 2,H 13) 109.22 -0.000209 -0.34 108.88 36. A(C 1,C 2,C 5) 111.20 -0.000308 0.35 111.55 37. A(C 3,C 2,H 13) 106.29 -0.000228 -0.00 106.29 38. A(C 2,C 3,C 4) 126.77 -0.001250 0.70 127.47 39. A(C 4,C 3,H 14) 119.32 0.001061 -0.46 118.86 40. A(C 2,C 3,H 14) 113.90 0.000189 -0.24 113.66 41. A(H 15,C 4,H 16) 118.45 0.002944 -1.16 117.30 42. A(C 3,C 4,H 16) 120.02 -0.001463 0.57 120.59 43. A(C 3,C 4,H 15) 121.53 -0.001481 0.59 122.12 44. A(H 17,C 5,H 18) 108.17 0.002795 -2.02 106.16 45. A(C 6,C 5,H 18) 108.28 -0.001268 0.30 108.58 46. A(C 2,C 5,H 18) 108.26 -0.000947 0.51 108.77 47. A(C 6,C 5,H 17) 108.68 -0.001992 1.13 109.81 48. A(C 2,C 5,C 6) 114.51 0.000740 0.26 114.77 49. A(C 2,C 5,H 17) 108.76 0.000850 -0.29 108.47 50. A(C 5,C 6,H 20) 109.07 0.000281 -0.83 108.24 51. A(C 7,C 6,H 19) 107.39 -0.000598 0.68 108.07 52. A(C 5,C 6,H 19) 109.12 -0.000519 0.28 109.40 53. A(C 5,C 6,C 7) 116.02 0.001081 -0.29 115.73 54. A(H 19,C 6,H 20) 105.53 -0.001384 1.02 106.55 55. A(C 7,C 6,H 20) 109.20 0.000877 -0.67 108.53 56. A(H 21,C 7,H 22) 105.76 -0.000150 0.01 105.77 57. A(C 8,C 7,H 22) 109.01 -0.000274 0.08 109.09 58. A(C 6,C 7,H 22) 108.75 0.000041 -0.15 108.61 59. A(C 8,C 7,H 21) 109.54 0.000156 -0.28 109.26 60. A(C 6,C 7,H 21) 108.36 -0.001015 0.49 108.85 61. A(C 6,C 7,C 8) 115.01 0.001140 -0.15 114.85 62. A(C 9,C 8,H 23) 119.85 0.003227 -1.09 118.76 63. A(C 7,C 8,H 23) 115.92 -0.000345 0.08 115.99 64. A(C 7,C 8,C 9) 124.23 -0.002882 1.01 125.24 65. A(H 24,C 9,H 25) 120.23 0.005401 -2.07 118.16 66. A(C 8,C 9,H 25) 120.59 -0.002007 0.83 121.42 67. A(C 8,C 9,H 24) 119.18 -0.003395 1.24 120.42 68. D(C 2,C 1,C 0,H 10) 179.35 -0.000100 0.12 179.47 69. D(H 12,C 1,C 0,H 11) -179.59 0.000001 0.09 -179.50 70. D(H 12,C 1,C 0,H 10) 0.09 -0.000029 0.15 0.24 71. D(C 2,C 1,C 0,H 11) -0.32 -0.000070 0.06 -0.26 72. D(C 3,C 2,C 1,H 12) 64.33 -0.000232 1.81 66.13 73. D(C 5,C 2,C 1,C 0) 119.68 -0.000056 0.84 120.52 74. D(C 3,C 2,C 1,C 0) -114.97 -0.000166 1.83 -113.14 75. D(H 13,C 2,C 1,C 0) -0.36 -0.000574 1.83 1.47 76. D(C 5,C 2,C 1,H 12) -61.02 -0.000122 0.82 -60.20 77. D(H 14,C 3,C 2,C 5) -178.03 -0.000519 0.97 -177.06 78. D(H 14,C 3,C 2,C 1) 58.17 0.000471 -0.27 57.90 79. D(C 4,C 3,C 2,H 13) 123.09 -0.000304 0.73 123.82 80. D(C 4,C 3,C 2,C 5) 2.84 -0.000517 1.16 4.00 81. D(C 4,C 3,C 2,C 1) -120.95 0.000473 -0.08 -121.04 82. D(H 15,C 4,C 3,C 2) -0.84 -0.000038 -0.05 -0.90 83. D(H 16,C 4,C 3,H 14) 0.15 -0.000159 0.40 0.55 84. D(H 16,C 4,C 3,C 2) 179.24 -0.000169 0.20 179.44 85. D(H 15,C 4,C 3,H 14) -179.93 -0.000028 0.14 -179.79 86. D(H 17,C 5,C 2,H 13) -59.15 0.001391 -2.77 -61.92 87. D(H 17,C 5,C 2,C 3) 59.44 0.001631 -3.02 56.42 88. D(H 17,C 5,C 2,C 1) -178.66 -0.000146 -1.29 -179.95 89. D(C 6,C 5,C 2,H 13) 62.63 -0.000047 -1.38 61.26 90. D(C 6,C 5,C 2,C 3) -178.78 0.000193 -1.62 -180.40 91. D(C 6,C 5,C 2,C 1) -56.88 -0.001584 0.11 -56.77 92. D(H 19,C 6,C 5,H 18) -59.09 0.000612 1.18 -57.91 93. D(H 19,C 6,C 5,H 17) -176.38 -0.000924 2.79 -173.58 94. D(H 19,C 6,C 5,C 2) 61.80 -0.001039 2.20 64.00 95. D(C 7,C 6,C 5,H 18) 179.50 0.001044 0.27 179.77 96. D(C 7,C 6,C 5,H 17) 62.21 -0.000491 1.88 64.09 97. D(C 7,C 6,C 5,C 2) -59.61 -0.000606 1.29 -58.33 98. D(C 8,C 7,C 6,C 5) -57.68 -0.000778 1.53 -56.15 99. D(H 21,C 7,C 6,H 20) -56.91 0.000906 -0.31 -57.22 100. D(H 21,C 7,C 6,H 19) 57.05 -0.000588 0.91 57.96 101. D(H 21,C 7,C 6,C 5) 179.38 -0.000994 1.62 181.00 102. D(C 8,C 7,C 6,H 20) 66.03 0.001122 -0.39 65.63 103. D(C 8,C 7,C 6,H 19) 179.99 -0.000372 0.83 180.81 104. D(H 23,C 8,C 7,H 21) -176.31 -0.000425 1.81 -174.49 105. D(H 23,C 8,C 7,C 6) 61.39 -0.000026 1.50 62.90 106. D(C 9,C 8,C 7,H 22) 118.98 -0.000587 1.69 120.67 107. D(C 9,C 8,C 7,H 21) 3.69 -0.000341 1.78 5.47 108. D(C 9,C 8,C 7,C 6) -118.61 0.000058 1.47 -117.15 109. D(H 25,C 9,C 8,H 23) 0.07 0.000001 0.10 0.16 110. D(H 25,C 9,C 8,C 7) -179.93 -0.000085 0.13 -179.80 111. D(H 24,C 9,C 8,H 23) 179.90 0.000015 0.04 179.94 112. D(H 24,C 9,C 8,C 7) -0.10 -0.000071 0.08 -0.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.609 %) Internal coordinates : 0.000 s ( 0.833 %) B/P matrices and projection : 0.001 s (41.282 %) Hessian update/contruction : 0.000 s ( 8.686 %) Making the step : 0.001 s (30.769 %) Converting the step to Cartesian: 0.000 s ( 3.173 %) Storing new data : 0.000 s ( 0.833 %) Checking convergence : 0.000 s ( 0.994 %) Final printing : 0.000 s (12.756 %) Total time : 0.003 s Time for energy+gradient : 12.495 s Time for complete geometry iter : 13.190 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.111450 2.079176 -0.303138 C -2.005465 0.919099 0.369241 C -1.183556 -0.278866 -0.062255 C -2.123703 -1.424885 -0.399450 C -2.159780 -2.647621 0.163652 C -0.115003 -0.640501 0.989603 C 0.854262 0.499386 1.340487 C 1.662482 1.080907 0.157335 C 2.474739 0.072927 -0.609972 C 3.817165 0.074134 -0.714308 H -2.734888 2.909276 0.063784 H -1.572273 2.229318 -1.255062 H -2.559701 0.782365 1.318286 H -0.673458 -0.002041 -1.014347 H -2.856471 -1.179693 -1.191081 H -1.457742 -2.947606 0.958839 H -2.900105 -3.394039 -0.164475 H 0.455815 -1.520792 0.622697 H -0.626383 -0.969443 1.920188 H 0.290375 1.330386 1.813964 H 1.568341 0.125025 2.105555 H 2.334382 1.878643 0.539395 H 0.956900 1.587585 -0.540288 H 1.901198 -0.723906 -1.122178 H 4.415848 0.856106 -0.215747 H 4.348474 -0.694943 -1.296935 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -3.990062 3.929074 -0.572848 1 C 6.0000 0 12.011 -3.789780 1.736846 0.697764 2 C 6.0000 0 12.011 -2.236597 -0.526981 -0.117644 3 C 6.0000 0 12.011 -4.013216 -2.692643 -0.754851 4 C 6.0000 0 12.011 -4.081392 -5.003279 0.309258 5 C 6.0000 0 12.011 -0.217323 -1.210371 1.870079 6 C 6.0000 0 12.011 1.614320 0.943702 2.533153 7 C 6.0000 0 12.011 3.141636 2.042619 0.297321 8 C 6.0000 0 12.011 4.676579 0.137813 -1.152680 9 C 6.0000 0 12.011 7.213397 0.140093 -1.349847 10 H 1.0000 0 1.008 -5.168190 5.497735 0.120535 11 H 1.0000 0 1.008 -2.971166 4.212801 -2.371723 12 H 1.0000 0 1.008 -4.837133 1.478456 2.491199 13 H 1.0000 0 1.008 -1.272652 -0.003857 -1.916838 14 H 1.0000 0 1.008 -5.397948 -2.229296 -2.250817 15 H 1.0000 0 1.008 -2.754732 -5.570168 1.811944 16 H 1.0000 0 1.008 -5.480405 -6.413805 -0.310812 17 H 1.0000 0 1.008 0.861365 -2.873880 1.176726 18 H 1.0000 0 1.008 -1.183693 -1.831982 3.628629 19 H 1.0000 0 1.008 0.548729 2.514065 3.427895 20 H 1.0000 0 1.008 2.963735 0.236264 3.978922 21 H 1.0000 0 1.008 4.411343 3.550121 1.019309 22 H 1.0000 0 1.008 1.808279 3.000101 -1.020995 23 H 1.0000 0 1.008 3.592744 -1.367984 -2.120609 24 H 1.0000 0 1.008 8.344743 1.617805 -0.407702 25 H 1.0000 0 1.008 8.217426 -1.313253 -2.450853 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.345029674477 0.00000000 0.00000000 C 2 1 0 1.515534512673 125.60316257 0.00000000 C 3 2 1 1.520176060338 108.88444961 246.87233548 C 4 3 2 1.346650767001 127.46815447 238.95798622 C 3 2 1 1.542398079078 111.52343542 120.52195572 C 6 3 2 1.536858275439 114.75419350 303.22451361 C 7 6 3 1.546361793087 115.71316303 301.66696331 C 8 7 6 1.504840748961 114.85655257 303.83390277 C 9 8 7 1.346475188946 125.24333587 242.85058860 H 1 2 3 1.101077956333 121.88796297 179.47213178 H 1 2 3 1.104270387779 120.64565093 359.73591465 H 2 1 3 1.107501256578 119.69793033 180.76477814 H 3 2 1 1.115039098398 107.15525543 1.45842415 H 4 3 2 1.106231849588 113.65930415 57.89671848 H 5 4 3 1.102348079846 122.11807153 359.10392572 H 5 4 3 1.101312640889 120.58479499 179.43750566 H 6 3 2 1.111470109111 108.44341426 180.05125309 H 6 3 2 1.111620991554 108.75825733 65.02574712 H 7 6 3 1.110274882963 109.40170602 63.99043344 H 7 6 3 1.111478492839 108.21155673 179.69883315 H 8 7 6 1.110766420738 108.84831871 180.98862743 H 8 7 6 1.114112434806 108.60918767 66.27743217 H 9 8 7 1.107360356045 115.99414263 62.89187517 H 10 9 8 1.103840735674 120.42224403 0.00000000 H 10 9 8 1.101464389973 121.41801773 180.20494322 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.541737726758 0.00000000 0.00000000 C 2 1 0 2.863945175458 125.60316257 0.00000000 C 3 2 1 2.872716429382 108.88444961 246.87233548 C 4 3 2 2.544801147668 127.46815447 238.95798622 C 3 2 1 2.914709958943 111.52343542 120.52195572 C 6 3 2 2.904241247231 114.75419350 303.22451361 C 7 6 3 2.922200292894 115.71316303 301.66696331 C 8 7 6 2.843736890700 114.85655257 303.83390277 C 9 8 7 2.544469353229 125.24333587 242.85058860 H 1 2 3 2.080735789566 121.88796297 179.47213178 H 1 2 3 2.086768610701 120.64565093 359.73591465 H 2 1 3 2.092874067906 119.69793033 180.76477814 H 3 2 1 2.107118524587 107.15525543 1.45842415 H 4 3 2 2.090475236343 113.65930415 57.89671848 H 5 4 3 2.083135975163 122.11807153 359.10392572 H 5 4 3 2.081179279106 120.58479499 179.43750566 H 6 3 2 2.100374112259 108.44341426 180.05125309 H 6 3 2 2.100659238755 108.75825733 65.02574712 H 7 6 3 2.098115462172 109.40170602 63.99043344 H 7 6 3 2.100389955209 108.21155673 179.69883315 H 8 7 6 2.099044333951 108.84831871 180.98862743 H 8 7 6 2.105367384180 108.60918767 66.27743217 H 9 8 7 2.092607804487 115.99414263 62.89187517 H 10 9 8 2.085956685890 120.42224403 0.00000000 H 10 9 8 2.081466043316 121.41801773 180.20494322 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5272 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12928 la=0 lb=0: 1789 shell pairs la=1 lb=0: 2004 shell pairs la=1 lb=1: 585 shell pairs la=2 lb=0: 542 shell pairs la=2 lb=1: 306 shell pairs la=2 lb=2: 46 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.32 MB left = 4085.68 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.345359905524 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.013e-03 Time for diagonalization ... 0.012 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.060 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 ... 111136 Total number of batches ... 1749 Average number of points per batch ... 63 Average number of grid points per atom ... 4274 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.0 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 0.9 sec Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7924192609524425 0.00e+00 5.21e-04 4.25e-03 1.95e-02 0.700 0.3 2 -389.7931425280454505 -7.23e-04 4.86e-04 3.79e-03 1.50e-02 0.700 0.5 ***Turning on AO-DIIS*** 3 -389.7937007978392785 -5.58e-04 3.82e-04 2.83e-03 1.09e-02 0.700 0.5 4 -389.7940979285466483 -3.97e-04 9.44e-04 6.71e-03 7.74e-03 0.000 0.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.7950289741870620 -9.31e-04 3.54e-05 1.83e-04 1.43e-04 0.3 *** Restarting incremental Fock matrix formation *** 6 -389.7950296211503201 -6.47e-07 2.86e-05 1.46e-04 5.99e-05 0.5 7 -389.7950297602410501 -1.39e-07 1.36e-05 1.24e-04 3.69e-05 0.2 8 -389.7950297252655218 3.50e-08 1.05e-05 7.19e-05 7.02e-05 0.2 9 -389.7950297837337530 -5.85e-08 7.28e-06 6.70e-05 1.17e-05 0.2 10 -389.7950297778327240 5.90e-09 4.58e-06 3.86e-05 8.64e-06 0.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79502978732262 Eh -10606.86200 eV Components: Nuclear Repulsion : 502.34535990552388 Eh 13669.51219 eV Electronic Energy : -892.14038969284650 Eh -24276.37419 eV One Electron Energy: -1519.98204148568630 Eh -41360.81409 eV Two Electron Energy: 627.84165179283980 Eh 17084.43990 eV Virial components: Potential Energy : -774.67956010962598 Eh -21080.10252 eV Kinetic Energy : 384.88453032230331 Eh 10473.24052 eV Virial Ratio : 2.01275837057132 DFT components: N(Alpha) : 37.999953581781 electrons N(Beta) : 37.999953581781 electrons N(Total) : 75.999907163562 electrons E(X) : -56.948972697926 Eh E(C) : -2.469864491252 Eh E(XC) : -59.418837189178 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.9010e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.8587e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.5796e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4314e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.6392e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8755e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 4 sec Finished LeanSCF after 4.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024410923 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.819440710669 ------------------------- -------------------- ************************************************************ * 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 ( 0.3 sec) XC gradient ... done ( 1.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000398909 0.000537072 -0.000165103 2 C : -0.000431739 0.000304018 0.000021373 3 C : -0.000250928 -0.000086938 -0.000080971 4 C : -0.000306251 -0.000354378 -0.000184416 5 C : -0.000222273 -0.000506527 -0.000028007 6 C : 0.000053100 -0.000231084 0.000315619 7 C : 0.000235632 0.000104700 0.000430765 8 C : 0.000358308 0.000262052 0.000012018 9 C : 0.000430248 -0.000006324 -0.000228380 10 C : 0.000417924 -0.000046554 -0.000180290 11 H : -0.000059767 0.000091888 -0.000010218 12 H : -0.000094223 0.000135414 -0.000071443 13 H : -0.000119461 0.000091725 0.000044835 14 H : -0.000095120 -0.000015168 -0.000068856 15 H : -0.000078794 -0.000087730 -0.000066683 16 H : -0.000057295 -0.000132929 0.000008242 17 H : -0.000045050 -0.000081920 -0.000009396 18 H : 0.000029474 -0.000085207 0.000063697 19 H : 0.000017685 -0.000044849 0.000117309 20 H : 0.000070958 0.000045195 0.000125565 21 H : 0.000040677 0.000008961 0.000124514 22 H : 0.000070855 0.000068238 0.000012959 23 H : 0.000127815 0.000088407 -0.000030174 24 H : 0.000153406 -0.000027168 -0.000095801 25 H : 0.000087636 -0.000007729 -0.000027502 26 H : 0.000066091 -0.000023163 -0.000029654 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 ... 0.0016508793 RMS gradient ... 0.0001869253 MAX gradient ... 0.0005370718 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000969182 0.002217763 0.000230367 2 C : 0.000113046 0.000418601 -0.000665082 3 C : 0.000818907 0.001521769 -0.000486385 4 C : -0.000269697 -0.000264144 -0.000189864 5 C : -0.000784850 -0.003114641 0.000727447 6 C : -0.000351700 -0.001606072 0.001366036 7 C : -0.001446775 0.001132988 0.001328165 8 C : 0.000151518 0.000244660 -0.000494939 9 C : 0.000412665 -0.000143569 -0.000236059 10 C : 0.003913071 -0.000050098 -0.000737593 11 H : -0.000095257 -0.000031436 0.000132221 12 H : 0.000615887 -0.000872818 -0.000316394 13 H : -0.000219030 -0.000483260 0.000504496 14 H : 0.000064392 -0.000156764 -0.000092687 15 H : -0.000190933 0.000542537 -0.000438923 16 H : 0.000897210 0.000450405 0.000456380 17 H : -0.000539644 0.000253901 -0.000459744 18 H : 0.000467824 0.000186784 -0.000581477 19 H : -0.000073364 0.000228712 -0.000061829 20 H : 0.000194025 -0.000266558 -0.000177835 21 H : 0.000198054 -0.000355855 -0.000062159 22 H : 0.000145208 -0.000019042 -0.000133766 23 H : 0.000032508 0.000252220 0.000048630 24 H : -0.001010432 -0.000243516 0.000074413 25 H : -0.001213742 0.000862702 0.000754929 26 H : -0.000859709 -0.000705268 -0.000488350 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0003444190 -0.0001163242 -0.0005369669 Norm of the Cartesian gradient ... 0.0075827904 RMS gradient ... 0.0008585819 MAX gradient ... 0.0039130714 ------- TIMINGS ------- Total SCF gradient time .... 1.633 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.109 sec ( 6.7%) RI-J Coulomb gradient .... 0.317 sec ( 19.4%) XC gradient .... 1.164 sec ( 71.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.819440711 Eh Current gradient norm .... 0.007582790 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 .... 0.997428313 Lowest eigenvalues of augmented Hessian: -0.000178409 0.011238385 0.012451300 0.013256507 0.013910710 Length of the computed step .... 0.071855981 The final length of the internal step .... 0.071855981 Converting the step to Cartesian space: Initial RMS(Int)= 0.0067897520 Transforming coordinates: Iter 0: RMS(Cart)= 0.0211535768 RMS(Int)= 0.5923643233 done Storing new coordinates .... done The predicted energy change is .... -0.000089665 Previously predicted energy change .... -0.000758809 Actually observed energy change .... -0.000875847 Ratio of predicted to observed change .... 1.154238238 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008758466 0.0000050000 NO RMS gradient 0.0006275520 0.0001000000 NO MAX gradient 0.0025186693 0.0003000000 NO RMS step 0.0067897520 0.0020000000 NO MAX step 0.0221941371 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0033 Max(Angles) 0.74 Max(Dihed) 1.27 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) 1.3450 0.001141 -0.0010 1.3440 2. B(C 2,C 1) 1.5155 0.001244 -0.0013 1.5142 3. B(C 3,C 2) 1.5202 0.002134 -0.0033 1.5168 4. B(C 4,C 3) 1.3467 0.002519 -0.0017 1.3450 5. B(C 5,C 2) 1.5424 0.000888 -0.0014 1.5410 6. B(C 6,C 5) 1.5369 0.000841 -0.0014 1.5355 7. B(C 7,C 6) 1.5464 0.001838 -0.0015 1.5448 8. B(C 8,C 7) 1.5048 0.001170 -0.0018 1.5030 9. B(C 9,C 8) 1.3465 0.001870 -0.0015 1.3450 10. B(H 10,C 0) 1.1011 0.000072 0.0000 1.1011 11. B(H 11,C 0) 1.1043 0.000456 -0.0005 1.1038 12. B(H 12,C 1) 1.1075 0.000601 -0.0006 1.1069 13. B(H 13,C 2) 1.1150 0.000069 0.0001 1.1152 14. B(H 14,C 3) 1.1062 0.000556 -0.0006 1.1056 15. B(H 15,C 4) 1.1023 0.000786 -0.0008 1.1016 16. B(H 16,C 4) 1.1013 0.000325 -0.0004 1.1009 17. B(H 17,C 5) 1.1115 0.000283 -0.0002 1.1112 18. B(H 18,C 5) 1.1116 -0.000086 0.0004 1.1120 19. B(H 19,C 6) 1.1103 -0.000371 0.0003 1.1106 20. B(H 20,C 6) 1.1115 0.000202 -0.0003 1.1112 21. B(H 21,C 7) 1.1108 0.000028 -0.0000 1.1107 22. B(H 22,C 7) 1.1141 0.000067 -0.0001 1.1140 23. B(H 23,C 8) 1.1074 0.000663 -0.0007 1.1067 24. B(H 24,C 9) 1.1038 0.000296 -0.0002 1.1037 25. B(H 25,C 9) 1.1015 0.000334 -0.0003 1.1012 26. A(H 10,C 0,H 11) 117.47 0.000811 -0.32 117.15 27. A(C 1,C 0,H 11) 120.65 -0.001318 0.44 121.09 28. A(C 1,C 0,H 10) 121.89 0.000507 -0.12 121.76 29. A(C 0,C 1,H 12) 119.70 0.000246 -0.11 119.59 30. A(C 0,C 1,C 2) 125.60 0.000364 0.06 125.66 31. A(C 2,C 1,H 12) 114.69 -0.000610 0.05 114.74 32. A(C 1,C 2,H 13) 107.16 -0.000063 -0.21 106.94 33. A(C 1,C 2,C 3) 108.88 0.000090 0.16 109.05 34. A(C 3,C 2,C 5) 113.76 -0.000360 0.11 113.87 35. A(C 5,C 2,H 13) 108.88 -0.000042 -0.05 108.83 36. A(C 1,C 2,C 5) 111.52 0.000301 -0.03 111.49 37. A(C 3,C 2,H 13) 106.30 0.000076 -0.00 106.30 38. A(C 2,C 3,C 4) 127.47 0.000967 -0.02 127.45 39. A(C 4,C 3,H 14) 118.86 -0.000011 -0.10 118.77 40. A(C 2,C 3,H 14) 113.66 -0.000956 0.12 113.78 41. A(H 15,C 4,H 16) 117.30 0.000995 -0.40 116.90 42. A(C 3,C 4,H 16) 120.58 -0.000374 0.17 120.76 43. A(C 3,C 4,H 15) 122.12 -0.000621 0.22 122.34 44. A(H 17,C 5,H 18) 106.16 0.000321 -0.49 105.67 45. A(C 6,C 5,H 18) 108.57 -0.000042 0.01 108.58 46. A(C 2,C 5,H 18) 108.76 -0.000005 0.04 108.80 47. A(C 6,C 5,H 17) 109.81 -0.000176 0.28 110.09 48. A(C 2,C 5,C 6) 114.75 0.000018 0.10 114.85 49. A(C 2,C 5,H 17) 108.44 -0.000088 0.02 108.46 50. A(C 5,C 6,H 20) 108.21 -0.000271 -0.05 108.16 51. A(C 7,C 6,H 19) 108.08 -0.000105 0.09 108.16 52. A(C 5,C 6,H 19) 109.40 -0.000035 0.00 109.40 53. A(C 5,C 6,C 7) 115.71 0.000423 -0.08 115.63 54. A(H 19,C 6,H 20) 106.55 0.000227 0.09 106.64 55. A(C 7,C 6,H 20) 108.51 -0.000247 -0.05 108.47 56. A(H 21,C 7,H 22) 105.77 -0.000201 0.09 105.86 57. A(C 8,C 7,H 22) 109.10 -0.000001 0.02 109.12 58. A(C 6,C 7,H 22) 108.61 -0.000428 0.03 108.64 59. A(C 8,C 7,H 21) 109.27 -0.000604 0.06 109.32 60. A(C 6,C 7,H 21) 108.85 -0.000141 0.06 108.91 61. A(C 6,C 7,C 8) 114.86 0.001262 -0.25 114.61 62. A(C 9,C 8,H 23) 118.76 0.000812 -0.33 118.43 63. A(C 7,C 8,H 23) 115.99 -0.000844 0.17 116.16 64. A(C 7,C 8,C 9) 125.24 0.000032 0.16 125.41 65. A(H 24,C 9,H 25) 118.16 0.001952 -0.74 117.42 66. A(C 8,C 9,H 25) 121.42 -0.000471 0.25 121.66 67. A(C 8,C 9,H 24) 120.42 -0.001481 0.49 120.91 68. D(C 2,C 1,C 0,H 10) 179.47 -0.000031 0.04 179.51 69. D(H 12,C 1,C 0,H 11) -179.50 0.000006 0.01 -179.49 70. D(H 12,C 1,C 0,H 10) 0.24 -0.000019 0.05 0.29 71. D(C 2,C 1,C 0,H 11) -0.26 -0.000006 0.00 -0.26 72. D(C 3,C 2,C 1,H 12) 66.14 -0.000183 0.77 66.91 73. D(C 5,C 2,C 1,C 0) 120.52 0.000005 0.52 121.04 74. D(C 3,C 2,C 1,C 0) -113.13 -0.000177 0.78 -112.35 75. D(H 13,C 2,C 1,C 0) 1.46 -0.000077 0.74 2.20 76. D(C 5,C 2,C 1,H 12) -60.21 -0.000001 0.51 -59.70 77. D(H 14,C 3,C 2,C 5) -177.05 0.000038 0.41 -176.64 78. D(H 14,C 3,C 2,C 1) 57.90 -0.000166 0.25 58.14 79. D(C 4,C 3,C 2,H 13) 123.82 -0.000127 0.40 124.22 80. D(C 4,C 3,C 2,C 5) 4.01 0.000086 0.39 4.40 81. D(C 4,C 3,C 2,C 1) -121.04 -0.000118 0.22 -120.82 82. D(H 15,C 4,C 3,C 2) -0.90 -0.000124 0.14 -0.75 83. D(H 16,C 4,C 3,H 14) 0.55 -0.000073 0.15 0.70 84. D(H 16,C 4,C 3,C 2) 179.44 -0.000131 0.18 179.61 85. D(H 15,C 4,C 3,H 14) -179.79 -0.000065 0.12 -179.67 86. D(H 17,C 5,C 2,H 13) -61.92 0.000322 -1.15 -63.07 87. D(H 17,C 5,C 2,C 3) 56.42 0.000164 -1.11 55.31 88. D(H 17,C 5,C 2,C 1) -179.95 0.000246 -0.83 -180.78 89. D(C 6,C 5,C 2,H 13) 61.26 0.000038 -0.73 60.53 90. D(C 6,C 5,C 2,C 3) 179.60 -0.000121 -0.69 178.91 91. D(C 6,C 5,C 2,C 1) -56.78 -0.000039 -0.41 -57.19 92. D(H 19,C 6,C 5,H 18) -57.91 0.000148 0.13 -57.78 93. D(H 19,C 6,C 5,H 17) -173.57 -0.000117 0.55 -173.02 94. D(H 19,C 6,C 5,C 2) 63.99 0.000122 0.27 64.26 95. D(C 7,C 6,C 5,H 18) 179.76 0.000010 0.06 179.83 96. D(C 7,C 6,C 5,H 17) 64.11 -0.000255 0.48 64.59 97. D(C 7,C 6,C 5,C 2) -58.33 -0.000016 0.20 -58.14 98. D(C 8,C 7,C 6,C 5) -56.17 0.000109 0.23 -55.93 99. D(H 21,C 7,C 6,H 20) -57.20 -0.000135 0.13 -57.07 100. D(H 21,C 7,C 6,H 19) 57.96 -0.000051 0.25 58.21 101. D(H 21,C 7,C 6,C 5) -179.01 0.000117 0.27 -178.74 102. D(C 8,C 7,C 6,H 20) 65.64 -0.000144 0.09 65.73 103. D(C 8,C 7,C 6,H 19) -179.19 -0.000060 0.21 -178.98 104. D(H 23,C 8,C 7,H 21) -174.49 0.000036 0.94 -173.54 105. D(H 23,C 8,C 7,C 6) 62.89 -0.000210 1.00 63.89 106. D(C 9,C 8,C 7,H 22) 120.67 -0.000535 1.27 121.94 107. D(C 9,C 8,C 7,H 21) 5.47 0.000036 1.11 6.58 108. D(C 9,C 8,C 7,C 6) -117.15 -0.000210 1.16 -115.98 109. D(H 25,C 9,C 8,H 23) 0.16 0.000047 0.03 0.19 110. D(H 25,C 9,C 8,C 7) -179.80 0.000048 -0.15 -179.95 111. D(H 24,C 9,C 8,H 23) 179.94 0.000034 0.04 179.97 112. D(H 24,C 9,C 8,C 7) -0.02 0.000035 -0.14 -0.16 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.855 %) Internal coordinates : 0.000 s ( 0.783 %) B/P matrices and projection : 0.002 s (29.094 %) Hessian update/contruction : 0.001 s ( 7.984 %) Making the step : 0.004 s (47.917 %) Converting the step to Cartesian: 0.000 s ( 3.637 %) Storing new data : 0.000 s ( 1.072 %) Checking convergence : 0.000 s ( 1.120 %) Final printing : 0.001 s ( 7.490 %) Total time : 0.008 s Time for energy+gradient : 9.645 s Time for complete geometry iter : 10.226 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.127443 2.074995 -0.300834 C -2.007536 0.918423 0.373189 C -1.180094 -0.273702 -0.059243 C -2.109103 -1.421779 -0.405135 C -2.142539 -2.644024 0.155154 C -0.111807 -0.630800 0.992397 C 0.857553 0.508185 1.339849 C 1.660987 1.087111 0.154171 C 2.462902 0.073383 -0.612929 C 3.804434 0.050322 -0.706952 H -2.755148 2.899913 0.070533 H -1.599649 2.234810 -1.256952 H -2.554730 0.781576 1.325560 H -0.669346 0.012431 -1.008361 H -2.837097 -1.181606 -1.201879 H -1.448904 -2.944068 0.956607 H -2.872573 -3.397065 -0.179600 H 0.453986 -1.516803 0.632236 H -0.621926 -0.958736 1.924503 H 0.295061 1.339254 1.815588 H 1.574701 0.132677 2.101088 H 2.338466 1.881947 0.532333 H 0.953977 1.594895 -0.540962 H 1.884515 -0.712310 -1.135277 H 4.421373 0.814156 -0.202901 H 4.329943 -0.723186 -1.288394 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.020285 3.921173 -0.568495 1 C 6.0000 0 12.011 -3.793694 1.735568 0.705225 2 C 6.0000 0 12.011 -2.230055 -0.517222 -0.111953 3 C 6.0000 0 12.011 -3.985627 -2.686773 -0.765594 4 C 6.0000 0 12.011 -4.048812 -4.996481 0.293199 5 C 6.0000 0 12.011 -0.211285 -1.192040 1.875359 6 C 6.0000 0 12.011 1.620540 0.960330 2.531947 7 C 6.0000 0 12.011 3.138810 2.054342 0.291341 8 C 6.0000 0 12.011 4.654210 0.138675 -1.158267 9 C 6.0000 0 12.011 7.189339 0.095094 -1.335945 10 H 1.0000 0 1.008 -5.206476 5.480041 0.133288 11 H 1.0000 0 1.008 -3.022898 4.223178 -2.375295 12 H 1.0000 0 1.008 -4.827740 1.476965 2.504946 13 H 1.0000 0 1.008 -1.264880 0.023491 -1.905525 14 H 1.0000 0 1.008 -5.361337 -2.232912 -2.271223 15 H 1.0000 0 1.008 -2.738031 -5.563482 1.807725 16 H 1.0000 0 1.008 -5.428376 -6.419523 -0.339395 17 H 1.0000 0 1.008 0.857910 -2.866342 1.194753 18 H 1.0000 0 1.008 -1.175269 -1.811748 3.636784 19 H 1.0000 0 1.008 0.557584 2.530824 3.430963 20 H 1.0000 0 1.008 2.975754 0.250724 3.970481 21 H 1.0000 0 1.008 4.419061 3.556364 1.005964 22 H 1.0000 0 1.008 1.802756 3.013915 -1.022269 23 H 1.0000 0 1.008 3.561218 -1.346070 -2.145362 24 H 1.0000 0 1.008 8.355184 1.538531 -0.383428 25 H 1.0000 0 1.008 8.182407 -1.366624 -2.434711 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344003195622 0.00000000 0.00000000 C 2 1 0 1.514206226854 125.66401627 0.00000000 C 3 2 1 1.516832037052 109.04649172 247.64682800 C 4 3 2 1.344962413025 127.44941889 239.18028408 C 3 2 1 1.541007223303 111.49191397 121.04901895 C 6 3 2 1.535469953115 114.84599510 302.81571733 C 7 6 3 1.544827616743 115.63524867 301.86235012 C 8 7 6 1.503047853221 114.60984428 304.06510523 C 9 8 7 1.345021199476 125.40716545 244.01373307 H 1 2 3 1.101097505897 121.76363899 179.51292544 H 1 2 3 1.103752046035 121.08859205 359.73778820 H 2 1 3 1.106869041874 119.59009805 180.77378801 H 3 2 1 1.115150398617 106.93786198 2.19735711 H 4 3 2 1.105649464653 113.77698499 58.14011317 H 5 4 3 1.101582052984 122.34077913 359.24693248 H 5 4 3 1.100945526756 120.75737403 179.61492038 H 6 3 2 1.111232839278 108.45420745 179.21591461 H 6 3 2 1.112018169117 108.80524764 64.73136096 H 7 6 3 1.110585870579 109.40677954 64.25240819 H 7 6 3 1.111212882768 108.16659976 180.04156917 H 8 7 6 1.110742589426 108.90958347 181.26475021 H 8 7 6 1.113964413185 108.64377941 66.39554471 H 9 8 7 1.106658191738 116.16052959 63.88401357 H 10 9 8 1.103685743272 120.91318066 359.83798055 H 10 9 8 1.101157907268 121.66494330 180.05559926 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539797962841 0.00000000 0.00000000 C 2 1 0 2.861435079032 125.66401627 0.00000000 C 3 2 1 2.866397141186 109.04649172 247.64682800 C 4 3 2 2.541610621036 127.44941889 239.18028408 C 3 2 1 2.912081622437 111.49191397 121.04901895 C 6 3 2 2.901617698251 114.84599510 302.81571733 C 7 6 3 2.919301119762 115.63524867 301.86235012 C 8 7 6 2.840348808765 114.60984428 304.06510523 C 9 8 7 2.541721711328 125.40716545 244.01373307 H 1 2 3 2.080772732888 121.76363899 179.51292544 H 1 2 3 2.085789086761 121.08859205 359.73778820 H 2 1 3 2.091679355258 119.59009805 180.77378801 H 3 2 1 2.107328851520 106.93786198 2.19735711 H 4 3 2 2.089374688310 113.77698499 58.14011317 H 5 4 3 2.081688394182 122.34077913 359.24693248 H 5 4 3 2.080485533935 120.75737403 179.61492038 H 6 3 2 2.099925737255 108.45420745 179.21591461 H 6 3 2 2.101409795575 108.80524764 64.73136096 H 7 6 3 2.098703143596 109.40677954 64.25240819 H 7 6 3 2.099888024916 108.16659976 180.04156917 H 8 7 6 2.098999299297 108.90958347 181.26475021 H 8 7 6 2.105087663854 108.64377941 66.39554471 H 9 8 7 2.091280906245 116.16052959 63.88401357 H 10 9 8 2.085663792698 120.91318066 359.83798055 H 10 9 8 2.080886874938 121.66494330 180.05559926 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5273 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12932 la=0 lb=0: 1789 shell pairs la=1 lb=0: 2004 shell pairs la=1 lb=1: 585 shell pairs la=2 lb=0: 542 shell pairs la=2 lb=1: 306 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.33 MB left = 4085.67 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.866267144561 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.007e-03 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 ... 0.007 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 ... 111135 Total number of batches ... 1748 Average number of points per batch ... 63 Average number of grid points per atom ... 4274 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: 29.0 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 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7947222426921599 0.00e+00 1.88e-04 1.92e-03 8.17e-03 0.700 0.2 2 -389.7948304613320261 -1.08e-04 1.80e-04 1.80e-03 6.35e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.7949152496867100 -8.48e-05 1.45e-04 1.39e-03 4.63e-03 0.700 0.2 4 -389.7949757142220051 -6.05e-05 3.60e-04 3.38e-03 3.30e-03 0.000 0.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.7951177125183904 -1.42e-04 1.48e-05 9.30e-05 7.26e-05 0.3 *** Restarting incremental Fock matrix formation *** 6 -389.7951178483663170 -1.36e-07 1.30e-05 9.64e-05 2.60e-05 0.3 7 -389.7951178477188705 6.47e-10 8.01e-06 7.12e-05 4.84e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79511786575813 Eh -10606.86440 eV Components: Nuclear Repulsion : 502.86626714456099 Eh 13683.68679 eV Electronic Energy : -892.66138501031912 Eh -24290.55119 eV One Electron Energy: -1521.01342645380601 Eh -41388.87950 eV Two Electron Energy: 628.35204144348688 Eh 17098.32831 eV Virial components: Potential Energy : -774.71019568882843 Eh -21080.93616 eV Kinetic Energy : 384.91507782307025 Eh 10474.07176 eV Virial Ratio : 2.01267822520824 DFT components: N(Alpha) : 37.999943795289 electrons N(Beta) : 37.999943795289 electrons N(Total) : 75.999887590579 electrons E(X) : -56.956437797112 Eh E(C) : -2.470427808512 Eh E(XC) : -59.426865605624 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.4745e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.1153e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.0087e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.2644e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.8442e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0450e-04 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024440762 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.819558627370 ------------------------- -------------------- ************************************************************ * 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 : -0.000401820 0.000535110 -0.000163553 2 C : -0.000433556 0.000302940 0.000023190 3 C : -0.000251682 -0.000086483 -0.000079350 4 C : -0.000305932 -0.000356475 -0.000185813 5 C : -0.000220788 -0.000508478 -0.000029767 6 C : 0.000051834 -0.000228599 0.000317649 7 C : 0.000236036 0.000108389 0.000430355 8 C : 0.000357715 0.000264955 0.000010137 9 C : 0.000430799 -0.000005213 -0.000229939 10 C : 0.000421260 -0.000050820 -0.000181393 11 H : -0.000060139 0.000091465 -0.000009999 12 H : -0.000094074 0.000134730 -0.000070696 13 H : -0.000119878 0.000091311 0.000045314 14 H : -0.000095176 -0.000014341 -0.000067568 15 H : -0.000078307 -0.000088344 -0.000067318 16 H : -0.000056987 -0.000133351 0.000008019 17 H : -0.000044720 -0.000082372 -0.000009858 18 H : 0.000028390 -0.000085097 0.000064242 19 H : 0.000017292 -0.000044244 0.000118379 20 H : 0.000071301 0.000046112 0.000125605 21 H : 0.000040567 0.000009822 0.000124369 22 H : 0.000070432 0.000068807 0.000012384 23 H : 0.000128445 0.000089505 -0.000030483 24 H : 0.000154106 -0.000026553 -0.000096820 25 H : 0.000088316 -0.000008691 -0.000027306 26 H : 0.000066568 -0.000024085 -0.000029778 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 ... 0.0016543671 RMS gradient ... 0.0001873202 MAX gradient ... 0.0005351095 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000418622 0.000659913 0.000327584 2 C : 0.000229557 0.000710748 -0.000949838 3 C : -0.000389570 0.000320470 0.000052992 4 C : 0.000499870 -0.000444784 0.000410131 5 C : -0.000513446 -0.001052789 0.000002499 6 C : 0.000259459 -0.000242388 0.000416829 7 C : -0.001205191 0.000951766 0.000851814 8 C : 0.000186956 -0.000340583 -0.000388661 9 C : 0.000549688 0.000405836 0.000329289 10 C : 0.001292353 -0.000300061 -0.000629967 11 H : 0.000022190 -0.000029791 0.000036133 12 H : 0.000197073 -0.000365630 -0.000078775 13 H : 0.000004634 -0.000345374 0.000164758 14 H : 0.000017992 0.000069636 -0.000023202 15 H : -0.000027504 0.000310362 -0.000133853 16 H : 0.000300047 0.000212133 0.000105763 17 H : -0.000119672 0.000158013 -0.000155780 18 H : -0.000111841 -0.000108042 -0.000126673 19 H : 0.000127502 -0.000166195 -0.000005349 20 H : 0.000059365 -0.000150003 -0.000145432 21 H : 0.000164868 -0.000434549 -0.000280448 22 H : 0.000168100 -0.000017822 -0.000127031 23 H : 0.000000292 0.000109714 0.000044605 24 H : -0.000410181 -0.000076108 0.000126796 25 H : -0.000530946 0.000296967 0.000326365 26 H : -0.000352973 -0.000131439 -0.000150550 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0003092118 -0.0001102101 -0.0005721880 Norm of the Cartesian gradient ... 0.0035799029 RMS gradient ... 0.0004053442 MAX gradient ... 0.0012923532 ------- TIMINGS ------- Total SCF gradient time .... 1.162 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.061 sec ( 5.3%) RI-J Coulomb gradient .... 0.248 sec ( 21.3%) XC gradient .... 0.812 sec ( 69.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.819558627 Eh Current gradient norm .... 0.003579903 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 .... 0.998412004 Lowest eigenvalues of augmented Hessian: -0.000062469 0.009331668 0.012446052 0.012742142 0.013920472 Length of the computed step .... 0.056423155 The final length of the internal step .... 0.056423155 Converting the step to Cartesian space: Initial RMS(Int)= 0.0053314871 Transforming coordinates: Iter 0: RMS(Cart)= 0.0173814049 RMS(Int)= 0.5933368067 done Storing new coordinates .... done The predicted energy change is .... -0.000031334 Previously predicted energy change .... -0.000089665 Actually observed energy change .... -0.000117917 Ratio of predicted to observed change .... 1.315081463 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001179167 0.0000050000 NO RMS gradient 0.0002700047 0.0001000000 NO MAX gradient 0.0008248365 0.0003000000 NO RMS step 0.0053314871 0.0020000000 NO MAX step 0.0226160070 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0016 Max(Angles) 0.40 Max(Dihed) 1.30 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) 1.3440 0.000098 -0.0003 1.3437 2. B(C 2,C 1) 1.5142 0.000323 -0.0007 1.5135 3. B(C 3,C 2) 1.5168 0.000480 -0.0016 1.5153 4. B(C 4,C 3) 1.3450 0.000625 -0.0009 1.3441 5. B(C 5,C 2) 1.5410 0.000329 -0.0009 1.5401 6. B(C 6,C 5) 1.5355 0.000193 -0.0007 1.5348 7. B(C 7,C 6) 1.5448 0.000825 -0.0016 1.5432 8. B(C 8,C 7) 1.5030 0.000148 -0.0006 1.5024 9. B(C 9,C 8) 1.3450 0.000441 -0.0007 1.3443 10. B(H 10,C 0) 1.1011 -0.000025 0.0001 1.1012 11. B(H 11,C 0) 1.1038 0.000110 -0.0003 1.1035 12. B(H 12,C 1) 1.1069 0.000182 -0.0004 1.1064 13. B(H 13,C 2) 1.1152 0.000045 -0.0000 1.1151 14. B(H 14,C 3) 1.1056 0.000177 -0.0004 1.1052 15. B(H 15,C 4) 1.1016 0.000216 -0.0005 1.1011 16. B(H 16,C 4) 1.1009 0.000017 -0.0001 1.1009 17. B(H 17,C 5) 1.1112 0.000069 -0.0001 1.1111 18. B(H 18,C 5) 1.1120 -0.000014 0.0002 1.1122 19. B(H 19,C 6) 1.1106 -0.000202 0.0005 1.1111 20. B(H 20,C 6) 1.1112 0.000059 -0.0002 1.1110 21. B(H 21,C 7) 1.1107 0.000047 -0.0001 1.1106 22. B(H 22,C 7) 1.1140 0.000026 -0.0001 1.1139 23. B(H 23,C 8) 1.1067 0.000207 -0.0005 1.1062 24. B(H 24,C 9) 1.1037 0.000060 -0.0001 1.1036 25. B(H 25,C 9) 1.1012 0.000000 -0.0000 1.1011 26. A(H 10,C 0,H 11) 117.15 0.000313 -0.17 116.98 27. A(C 1,C 0,H 11) 121.09 -0.000544 0.25 121.34 28. A(C 1,C 0,H 10) 121.76 0.000231 -0.08 121.68 29. A(C 0,C 1,H 12) 119.59 0.000145 -0.07 119.52 30. A(C 0,C 1,C 2) 125.66 0.000413 -0.05 125.61 31. A(C 2,C 1,H 12) 114.74 -0.000557 0.13 114.87 32. A(C 1,C 2,H 13) 106.94 -0.000233 0.01 106.94 33. A(C 1,C 2,C 3) 109.05 0.000257 -0.05 109.00 34. A(C 3,C 2,C 5) 113.88 -0.000358 0.10 113.98 35. A(C 5,C 2,H 13) 108.83 -0.000016 0.03 108.86 36. A(C 1,C 2,C 5) 111.49 0.000277 -0.11 111.38 37. A(C 3,C 2,H 13) 106.30 0.000063 0.02 106.32 38. A(C 2,C 3,C 4) 127.45 0.000825 -0.15 127.29 39. A(C 4,C 3,H 14) 118.77 -0.000121 -0.02 118.75 40. A(C 2,C 3,H 14) 113.78 -0.000704 0.17 113.95 41. A(H 15,C 4,H 16) 116.90 0.000387 -0.21 116.69 42. A(C 3,C 4,H 16) 120.76 -0.000113 0.08 120.84 43. A(C 3,C 4,H 15) 122.34 -0.000274 0.13 122.47 44. A(H 17,C 5,H 18) 105.67 -0.000164 -0.10 105.58 45. A(C 6,C 5,H 18) 108.58 0.000092 -0.03 108.55 46. A(C 2,C 5,H 18) 108.81 0.000120 -0.06 108.75 47. A(C 6,C 5,H 17) 110.08 0.000153 0.06 110.14 48. A(C 2,C 5,C 6) 114.85 0.000067 0.00 114.85 49. A(C 2,C 5,H 17) 108.45 -0.000287 0.10 108.56 50. A(C 5,C 6,H 20) 108.17 -0.000206 0.12 108.29 51. A(C 7,C 6,H 19) 108.17 -0.000009 -0.03 108.13 52. A(C 5,C 6,H 19) 109.41 0.000135 -0.08 109.33 53. A(C 5,C 6,C 7) 115.64 0.000027 0.00 115.64 54. A(H 19,C 6,H 20) 106.64 0.000388 -0.13 106.51 55. A(C 7,C 6,H 20) 108.47 -0.000303 0.09 108.56 56. A(H 21,C 7,H 22) 105.87 -0.000070 0.08 105.94 57. A(C 8,C 7,H 22) 109.12 -0.000006 0.03 109.15 58. A(C 6,C 7,H 22) 108.64 -0.000292 0.07 108.72 59. A(C 8,C 7,H 21) 109.33 -0.000389 0.09 109.42 60. A(C 6,C 7,H 21) 108.91 0.000072 -0.04 108.87 61. A(C 6,C 7,C 8) 114.61 0.000633 -0.21 114.40 62. A(C 9,C 8,H 23) 118.43 0.000167 -0.14 118.29 63. A(C 7,C 8,H 23) 116.16 -0.000588 0.17 116.33 64. A(C 7,C 8,C 9) 125.41 0.000421 -0.03 125.38 65. A(H 24,C 9,H 25) 117.42 0.000754 -0.40 117.02 66. A(C 8,C 9,H 25) 121.66 -0.000074 0.10 121.77 67. A(C 8,C 9,H 24) 120.91 -0.000680 0.30 121.21 68. D(C 2,C 1,C 0,H 10) 179.51 0.000022 -0.05 179.46 69. D(H 12,C 1,C 0,H 11) -179.49 0.000017 -0.02 -179.51 70. D(H 12,C 1,C 0,H 10) 0.29 0.000007 0.00 0.29 71. D(C 2,C 1,C 0,H 11) -0.26 0.000032 -0.07 -0.34 72. D(C 3,C 2,C 1,H 12) 66.91 -0.000063 0.38 67.28 73. D(C 5,C 2,C 1,C 0) 121.05 -0.000010 0.39 121.44 74. D(C 3,C 2,C 1,C 0) -112.35 -0.000082 0.43 -111.93 75. D(H 13,C 2,C 1,C 0) 2.20 -0.000003 0.42 2.62 76. D(C 5,C 2,C 1,H 12) -59.69 0.000009 0.34 -59.35 77. D(H 14,C 3,C 2,C 5) -176.64 0.000105 0.30 -176.34 78. D(H 14,C 3,C 2,C 1) 58.14 -0.000198 0.39 58.53 79. D(C 4,C 3,C 2,H 13) 124.22 -0.000071 0.39 124.61 80. D(C 4,C 3,C 2,C 5) 4.40 0.000118 0.29 4.69 81. D(C 4,C 3,C 2,C 1) -120.82 -0.000185 0.39 -120.43 82. D(H 15,C 4,C 3,C 2) -0.75 -0.000055 0.11 -0.65 83. D(H 16,C 4,C 3,H 14) 0.70 -0.000011 0.06 0.76 84. D(H 16,C 4,C 3,C 2) 179.61 -0.000029 0.07 179.69 85. D(H 15,C 4,C 3,H 14) -179.67 -0.000037 0.10 -179.57 86. D(H 17,C 5,C 2,H 13) -63.07 0.000031 -0.61 -63.68 87. D(H 17,C 5,C 2,C 3) 55.31 -0.000126 -0.50 54.80 88. D(H 17,C 5,C 2,C 1) 179.22 0.000162 -0.56 178.65 89. D(C 6,C 5,C 2,H 13) 60.53 0.000056 -0.45 60.08 90. D(C 6,C 5,C 2,C 3) 178.91 -0.000101 -0.35 178.56 91. D(C 6,C 5,C 2,C 1) -57.18 0.000187 -0.41 -57.59 92. D(H 19,C 6,C 5,H 18) -57.78 -0.000030 -0.10 -57.89 93. D(H 19,C 6,C 5,H 17) -173.02 0.000031 -0.00 -173.02 94. D(H 19,C 6,C 5,C 2) 64.25 0.000242 -0.19 64.07 95. D(C 7,C 6,C 5,H 18) 179.83 -0.000145 -0.01 179.82 96. D(C 7,C 6,C 5,H 17) 64.59 -0.000084 0.09 64.69 97. D(C 7,C 6,C 5,C 2) -58.14 0.000127 -0.09 -58.23 98. D(C 8,C 7,C 6,C 5) -55.93 0.000217 -0.08 -56.01 99. D(H 21,C 7,C 6,H 20) -57.08 -0.000259 0.22 -56.85 100. D(H 21,C 7,C 6,H 19) 58.22 0.000035 0.10 58.31 101. D(H 21,C 7,C 6,C 5) -178.74 0.000224 -0.02 -178.76 102. D(C 8,C 7,C 6,H 20) 65.72 -0.000266 0.17 65.89 103. D(C 8,C 7,C 6,H 19) -178.98 0.000027 0.04 -178.94 104. D(H 23,C 8,C 7,H 21) -173.54 0.000041 0.91 -172.64 105. D(H 23,C 8,C 7,C 6) 63.88 -0.000203 1.04 64.92 106. D(C 9,C 8,C 7,H 22) 121.94 -0.000298 1.30 123.24 107. D(C 9,C 8,C 7,H 21) 6.59 0.000003 1.13 7.72 108. D(C 9,C 8,C 7,C 6) -115.99 -0.000242 1.27 -114.72 109. D(H 25,C 9,C 8,H 23) 0.19 0.000039 -0.01 0.18 110. D(H 25,C 9,C 8,C 7) -179.94 0.000078 -0.24 -180.19 111. D(H 24,C 9,C 8,H 23) 179.97 0.000037 -0.00 179.97 112. D(H 24,C 9,C 8,C 7) -0.16 0.000076 -0.24 -0.40 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.630 %) Internal coordinates : 0.000 s ( 0.725 %) B/P matrices and projection : 0.001 s (41.871 %) Hessian update/contruction : 0.000 s ( 9.263 %) Making the step : 0.001 s (30.718 %) Converting the step to Cartesian: 0.000 s ( 2.647 %) Storing new data : 0.000 s ( 0.882 %) Checking convergence : 0.000 s ( 1.103 %) Final printing : 0.000 s (12.161 %) Total time : 0.003 s Time for energy+gradient : 6.268 s Time for complete geometry iter : 6.783 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.142688 2.071722 -0.291562 C -2.010755 0.915748 0.380617 C -1.179552 -0.269862 -0.059878 C -2.104296 -1.418222 -0.409338 C -2.133958 -2.639495 0.151156 C -0.108511 -0.625178 0.988184 C 0.861022 0.514036 1.331361 C 1.661446 1.090149 0.144334 C 2.461303 0.071776 -0.617533 C 3.802982 0.033185 -0.692266 H -2.773478 2.891582 0.085979 H -1.624298 2.240072 -1.251029 H -2.550835 0.776077 1.336134 H -0.672150 0.023518 -1.008545 H -2.831555 -1.181778 -1.207289 H -1.443070 -2.937965 0.954930 H -2.859053 -3.396909 -0.184227 H 0.455746 -1.512892 0.630239 H -0.616576 -0.950997 1.922343 H 0.297658 1.346348 1.805000 H 1.578118 0.143544 2.094864 H 2.338944 1.885788 0.520448 H 0.953999 1.594843 -0.552475 H 1.883936 -0.706703 -1.150671 H 4.426186 0.786026 -0.179655 H 4.329438 -0.744415 -1.267331 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.049093 3.914987 -0.550973 1 C 6.0000 0 12.011 -3.799777 1.730514 0.719261 2 C 6.0000 0 12.011 -2.229031 -0.509966 -0.113153 3 C 6.0000 0 12.011 -3.976543 -2.680050 -0.773536 4 C 6.0000 0 12.011 -4.032595 -4.987922 0.285644 5 C 6.0000 0 12.011 -0.205056 -1.181415 1.867397 6 C 6.0000 0 12.011 1.627095 0.971388 2.515908 7 C 6.0000 0 12.011 3.139678 2.060083 0.272751 8 C 6.0000 0 12.011 4.651188 0.135638 -1.166968 9 C 6.0000 0 12.011 7.186594 0.062711 -1.308193 10 H 1.0000 0 1.008 -5.241113 5.464297 0.162476 11 H 1.0000 0 1.008 -3.069478 4.233122 -2.364103 12 H 1.0000 0 1.008 -4.820379 1.466572 2.524927 13 H 1.0000 0 1.008 -1.270179 0.044442 -1.905873 14 H 1.0000 0 1.008 -5.350864 -2.233236 -2.281445 15 H 1.0000 0 1.008 -2.727007 -5.551950 1.804557 16 H 1.0000 0 1.008 -5.402827 -6.419228 -0.348138 17 H 1.0000 0 1.008 0.861235 -2.858951 1.190979 18 H 1.0000 0 1.008 -1.165160 -1.797125 3.632702 19 H 1.0000 0 1.008 0.562493 2.544229 3.410956 20 H 1.0000 0 1.008 2.982212 0.271258 3.958719 21 H 1.0000 0 1.008 4.419963 3.563623 0.983505 22 H 1.0000 0 1.008 1.802798 3.013817 -1.044026 23 H 1.0000 0 1.008 3.560122 -1.335475 -2.174454 24 H 1.0000 0 1.008 8.364278 1.485373 -0.339499 25 H 1.0000 0 1.008 8.181453 -1.406740 -2.394908 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343691196698 0.00000000 0.00000000 C 2 1 0 1.513474953415 125.60955467 0.00000000 C 3 2 1 1.515256564437 109.00438715 248.06973199 C 4 3 2 1.344076479761 127.29474152 239.56704320 C 3 2 1 1.540068884485 111.38357955 121.44253072 C 6 3 2 1.534787952946 114.84940003 302.40688228 C 7 6 3 1.543249928756 115.64214178 301.77126110 C 8 7 6 1.502429176554 114.40135861 303.99066964 C 9 8 7 1.344312886892 125.37889255 245.28078190 H 1 2 3 1.101182448571 121.68494174 179.46445000 H 1 2 3 1.103470105008 121.33827244 359.66493771 H 2 1 3 1.106438938021 119.51723443 180.82533005 H 3 2 1 1.115122202885 106.94192565 2.61841171 H 4 3 2 1.105231927143 113.95101059 58.53457151 H 5 4 3 1.101118960736 122.46945951 359.35404892 H 5 4 3 1.100873051413 120.84007860 179.68602839 H 6 3 2 1.111101075945 108.55825956 178.64969859 H 6 3 2 1.112178874238 108.75335140 64.24898720 H 7 6 3 1.111060021251 109.33265436 64.06556962 H 7 6 3 1.111048333231 108.29178966 179.72949816 H 8 7 6 1.110633575892 108.86520604 181.24524074 H 8 7 6 1.113884789804 108.71758447 66.26763074 H 9 8 7 1.106173479451 116.33039928 64.92071013 H 10 9 8 1.103594994774 121.21102969 359.59974408 H 10 9 8 1.101143661436 121.76710918 179.81504712 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539208370319 0.00000000 0.00000000 C 2 1 0 2.860053172504 125.60955467 0.00000000 C 3 2 1 2.863419929413 109.00438715 248.06973199 C 4 3 2 2.539936449792 127.29474152 239.56704320 C 3 2 1 2.910308419051 111.38357955 121.44253072 C 6 3 2 2.900328904709 114.84940003 302.40688228 C 7 6 3 2.916319721542 115.64214178 301.77126110 C 8 7 6 2.839179679300 114.40135861 303.99066964 C 9 8 7 2.540383194528 125.37889255 245.28078190 H 1 2 3 2.080933251280 121.68494174 179.46445000 H 1 2 3 2.085256295435 121.33827244 359.66493771 H 2 1 3 2.090866576766 119.51723443 180.82533005 H 3 2 1 2.107275569308 106.94192565 2.61841171 H 4 3 2 2.088585656767 113.95101059 58.53457151 H 5 4 3 2.080813276658 122.46945951 359.35404892 H 5 4 3 2.080348575385 120.84007860 179.68602839 H 6 3 2 2.099676740641 108.55825956 178.64969859 H 6 3 2 2.101713484243 108.75335140 64.24898720 H 7 6 3 2.099599158514 109.33265436 64.06556962 H 7 6 3 2.099577071356 108.29178966 179.72949816 H 8 7 6 2.098793293574 108.86520604 181.24524074 H 8 7 6 2.104937197470 108.71758447 66.26763074 H 9 8 7 2.090364932769 116.33039928 64.92071013 H 10 9 8 2.085492302889 121.21102969 359.59974408 H 10 9 8 2.080859954217 121.76710918 179.81504712 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5274 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12936 la=0 lb=0: 1790 shell pairs la=1 lb=0: 2004 shell pairs la=1 lb=1: 585 shell pairs la=2 lb=0: 542 shell pairs la=2 lb=1: 306 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.33 MB left = 4085.67 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.128507688058 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.005e-03 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 ... 111138 Total number of batches ... 1748 Average number of points per batch ... 63 Average number of grid points per atom ... 4275 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: 29.0 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 0.7 sec Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7948506572271299 0.00e+00 1.53e-04 1.96e-03 6.70e-03 0.700 0.7 2 -389.7949295000331631 -7.88e-05 1.50e-04 1.90e-03 5.28e-03 0.700 1.3 ***Turning on AO-DIIS*** 3 -389.7949917067217029 -6.22e-05 1.21e-04 1.49e-03 3.89e-03 0.700 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -389.7950361298512689 -4.44e-05 3.03e-04 3.67e-03 2.79e-03 0.2 *** Restarting incremental Fock matrix formation *** 5 -389.7951404069100363 -1.04e-04 2.01e-05 1.34e-04 6.34e-05 0.9 6 -389.7951405069341035 -1.00e-07 9.90e-06 8.89e-05 2.79e-05 1.0 7 -389.7951404772029491 2.97e-08 7.67e-06 6.16e-05 6.01e-05 0.3 8 -389.7951405184866189 -4.13e-08 4.54e-06 3.20e-05 6.97e-06 0.5 9 -389.7951405182384406 2.48e-10 2.62e-06 1.81e-05 5.34e-06 0.6 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79514052352908 Eh -10606.86502 eV Components: Nuclear Repulsion : 503.12850768805754 Eh 13690.82272 eV Electronic Energy : -892.92364821158662 Eh -24297.68774 eV One Electron Energy: -1521.53620350316942 Eh -41403.10499 eV Two Electron Energy: 628.61255529158279 Eh 17105.41725 eV Virial components: Potential Energy : -774.72728427663924 Eh -21081.40116 eV Kinetic Energy : 384.93214375311021 Eh 10474.53615 eV Virial Ratio : 2.01263338707702 DFT components: N(Alpha) : 37.999947317776 electrons N(Beta) : 37.999947317776 electrons N(Total) : 75.999894635552 electrons E(X) : -56.960564482606 Eh E(C) : -2.470754541123 Eh E(XC) : -59.431319023728 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.4818e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8094e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6218e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7904e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.3389e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.0472e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 7 sec Finished LeanSCF after 7.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024456681 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.819597204641 ------------------------- -------------------- ************************************************************ * 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 ( 0.3 sec) XC gradient ... done ( 1.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000403995 0.000533974 -0.000160058 2 C : -0.000433572 0.000301659 0.000026407 3 C : -0.000251802 -0.000085965 -0.000078611 4 C : -0.000305561 -0.000357178 -0.000186717 5 C : -0.000219787 -0.000509731 -0.000030395 6 C : 0.000051061 -0.000227124 0.000317554 7 C : 0.000235964 0.000111379 0.000428150 8 C : 0.000356536 0.000266798 0.000006579 9 C : 0.000429955 -0.000004756 -0.000230911 10 C : 0.000424121 -0.000053720 -0.000179893 11 H : -0.000060451 0.000091236 -0.000009480 12 H : -0.000094175 0.000134368 -0.000069670 13 H : -0.000119936 0.000090931 0.000046176 14 H : -0.000095207 -0.000013815 -0.000067130 15 H : -0.000078049 -0.000088593 -0.000067763 16 H : -0.000056753 -0.000133728 0.000008000 17 H : -0.000044611 -0.000082768 -0.000010028 18 H : 0.000027919 -0.000084915 0.000064074 19 H : 0.000017339 -0.000043978 0.000118539 20 H : 0.000071592 0.000046682 0.000124803 21 H : 0.000040439 0.000010468 0.000124290 22 H : 0.000070036 0.000069266 0.000011618 23 H : 0.000129035 0.000090055 -0.000031850 24 H : 0.000153728 -0.000026421 -0.000097494 25 H : 0.000089146 -0.000009325 -0.000026759 26 H : 0.000067029 -0.000024800 -0.000029429 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 ... 0.0016544604 RMS gradient ... 0.0001873308 MAX gradient ... 0.0005339740 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000023342 -0.000089412 0.000157636 2 C : 0.000156519 0.000358028 -0.000507458 3 C : -0.000665963 -0.000265408 0.000219969 4 C : 0.000469098 -0.000283734 0.000460176 5 C : -0.000089629 0.000174294 -0.000241813 6 C : 0.000279083 0.000404971 -0.000142923 7 C : -0.000357844 0.000293945 0.000091126 8 C : 0.000102910 -0.000390050 -0.000050837 9 C : 0.000329581 0.000337758 0.000360375 10 C : -0.000097173 -0.000164724 -0.000350850 11 H : 0.000045726 -0.000025425 -0.000002902 12 H : -0.000016090 -0.000082261 0.000054412 13 H : 0.000086940 -0.000144483 -0.000030822 14 H : 0.000012625 0.000046312 -0.000020746 15 H : 0.000037054 0.000096834 0.000039154 16 H : -0.000057512 0.000087546 -0.000068924 17 H : 0.000062990 0.000084715 -0.000030520 18 H : -0.000222341 -0.000119922 0.000054098 19 H : 0.000101830 -0.000180809 0.000027795 20 H : -0.000003896 -0.000006852 -0.000059253 21 H : 0.000037952 -0.000207041 -0.000158574 22 H : 0.000062000 -0.000016782 -0.000006142 23 H : -0.000011355 0.000014691 -0.000024812 24 H : -0.000030385 0.000010961 0.000146145 25 H : -0.000133570 -0.000018175 0.000071151 26 H : -0.000075207 0.000085023 0.000014541 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0002677890 -0.0001136412 -0.0006057766 Norm of the Cartesian gradient ... 0.0017635622 RMS gradient ... 0.0001996841 MAX gradient ... 0.0006659628 ------- TIMINGS ------- Total SCF gradient time .... 1.467 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.107 sec ( 7.3%) RI-J Coulomb gradient .... 0.313 sec ( 21.3%) XC gradient .... 0.998 sec ( 68.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.819597205 Eh Current gradient norm .... 0.001763562 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 .... 0.999451448 Lowest eigenvalues of augmented Hessian: -0.000015665 0.007515510 0.012311846 0.012533790 0.013922144 Length of the computed step .... 0.033136191 The final length of the internal step .... 0.033136191 Converting the step to Cartesian space: Initial RMS(Int)= 0.0031310757 Transforming coordinates: Iter 0: RMS(Cart)= 0.0093356923 RMS(Int)= 0.0031308542 done Storing new coordinates .... done The predicted energy change is .... -0.000007841 Previously predicted energy change .... -0.000031334 Actually observed energy change .... -0.000038577 Ratio of predicted to observed change .... 1.231160883 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000385773 0.0000050000 NO RMS gradient 0.0001272238 0.0001000000 NO MAX gradient 0.0004397795 0.0003000000 NO RMS step 0.0031310757 0.0020000000 NO MAX step 0.0148190109 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.11 Max(Dihed) 0.85 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) 1.3437 -0.000281 0.0001 1.3438 2. B(C 2,C 1) 1.5135 -0.000231 0.0001 1.5136 3. B(C 3,C 2) 1.5153 -0.000415 0.0001 1.5154 4. B(C 4,C 3) 1.3441 -0.000440 0.0001 1.3441 5. B(C 5,C 2) 1.5401 -0.000063 -0.0002 1.5399 6. B(C 6,C 5) 1.5348 -0.000129 -0.0000 1.5348 7. B(C 7,C 6) 1.5432 -0.000084 -0.0004 1.5429 8. B(C 8,C 7) 1.5024 -0.000309 0.0003 1.5027 9. B(C 9,C 8) 1.3443 -0.000289 0.0000 1.3443 10. B(H 10,C 0) 1.1012 -0.000048 0.0001 1.1013 11. B(H 11,C 0) 1.1035 -0.000067 0.0000 1.1035 12. B(H 12,C 1) 1.1064 -0.000051 -0.0001 1.1064 13. B(H 13,C 2) 1.1151 0.000035 -0.0001 1.1150 14. B(H 14,C 3) 1.1052 -0.000036 -0.0001 1.1051 15. B(H 15,C 4) 1.1011 -0.000103 -0.0000 1.1011 16. B(H 16,C 4) 1.1009 -0.000092 0.0001 1.1010 17. B(H 17,C 5) 1.1111 -0.000035 0.0000 1.1111 18. B(H 18,C 5) 1.1122 0.000030 -0.0000 1.1122 19. B(H 19,C 6) 1.1111 -0.000026 0.0002 1.1113 20. B(H 20,C 6) 1.1110 -0.000018 -0.0000 1.1110 21. B(H 21,C 7) 1.1106 0.000024 -0.0001 1.1106 22. B(H 22,C 7) 1.1139 0.000033 -0.0001 1.1138 23. B(H 23,C 8) 1.1062 -0.000064 -0.0001 1.1061 24. B(H 24,C 9) 1.1036 -0.000052 0.0000 1.1036 25. B(H 25,C 9) 1.1011 -0.000107 0.0001 1.1013 26. A(H 10,C 0,H 11) 116.98 0.000053 -0.05 116.93 27. A(C 1,C 0,H 11) 121.34 -0.000103 0.08 121.41 28. A(C 1,C 0,H 10) 121.68 0.000050 -0.03 121.66 29. A(C 0,C 1,H 12) 119.52 0.000104 -0.04 119.48 30. A(C 0,C 1,C 2) 125.61 0.000137 -0.04 125.57 31. A(C 2,C 1,H 12) 114.87 -0.000241 0.08 114.95 32. A(C 1,C 2,H 13) 106.94 -0.000117 0.05 107.00 33. A(C 1,C 2,C 3) 109.00 0.000173 -0.09 108.92 34. A(C 3,C 2,C 5) 113.99 -0.000130 0.03 114.02 35. A(C 5,C 2,H 13) 108.86 -0.000004 0.04 108.90 36. A(C 1,C 2,C 5) 111.38 0.000085 -0.07 111.31 37. A(C 3,C 2,H 13) 106.31 -0.000016 0.03 106.34 38. A(C 2,C 3,C 4) 127.29 0.000318 -0.11 127.19 39. A(C 4,C 3,H 14) 118.75 -0.000060 0.01 118.75 40. A(C 2,C 3,H 14) 113.95 -0.000257 0.10 114.05 41. A(H 15,C 4,H 16) 116.69 0.000069 -0.06 116.63 42. A(C 3,C 4,H 16) 120.84 -0.000019 0.02 120.86 43. A(C 3,C 4,H 15) 122.47 -0.000051 0.04 122.51 44. A(H 17,C 5,H 18) 105.58 -0.000191 0.07 105.64 45. A(C 6,C 5,H 18) 108.56 0.000052 -0.02 108.54 46. A(C 2,C 5,H 18) 108.75 0.000049 -0.05 108.71 47. A(C 6,C 5,H 17) 110.14 0.000129 -0.03 110.10 48. A(C 2,C 5,C 6) 114.85 0.000159 -0.05 114.80 49. A(C 2,C 5,H 17) 108.56 -0.000227 0.08 108.64 50. A(C 5,C 6,H 20) 108.29 -0.000088 0.10 108.39 51. A(C 7,C 6,H 19) 108.13 -0.000003 -0.04 108.10 52. A(C 5,C 6,H 19) 109.33 0.000101 -0.05 109.28 53. A(C 5,C 6,C 7) 115.64 -0.000068 0.02 115.66 54. A(H 19,C 6,H 20) 106.51 0.000186 -0.11 106.40 55. A(C 7,C 6,H 20) 108.56 -0.000106 0.07 108.63 56. A(H 21,C 7,H 22) 105.94 0.000027 0.03 105.97 57. A(C 8,C 7,H 22) 109.15 -0.000048 0.03 109.18 58. A(C 6,C 7,H 22) 108.72 -0.000077 0.05 108.76 59. A(C 8,C 7,H 21) 109.42 -0.000084 0.04 109.46 60. A(C 6,C 7,H 21) 108.87 0.000083 -0.05 108.81 61. A(C 6,C 7,C 8) 114.40 0.000095 -0.08 114.32 62. A(C 9,C 8,H 23) 118.29 -0.000075 -0.02 118.27 63. A(C 7,C 8,H 23) 116.33 -0.000238 0.09 116.42 64. A(C 7,C 8,C 9) 125.38 0.000312 -0.07 125.31 65. A(H 24,C 9,H 25) 117.02 0.000108 -0.11 116.91 66. A(C 8,C 9,H 25) 121.77 0.000056 0.01 121.78 67. A(C 8,C 9,H 24) 121.21 -0.000164 0.10 121.31 68. D(C 2,C 1,C 0,H 10) 179.46 0.000022 -0.05 179.42 69. D(H 12,C 1,C 0,H 11) -179.51 0.000014 -0.03 -179.54 70. D(H 12,C 1,C 0,H 10) 0.29 0.000008 -0.01 0.28 71. D(C 2,C 1,C 0,H 11) -0.34 0.000028 -0.07 -0.40 72. D(C 3,C 2,C 1,H 12) 67.28 0.000020 0.03 67.31 73. D(C 5,C 2,C 1,C 0) 121.44 -0.000018 0.13 121.57 74. D(C 3,C 2,C 1,C 0) -111.93 0.000005 0.07 -111.86 75. D(H 13,C 2,C 1,C 0) 2.62 0.000011 0.09 2.71 76. D(C 5,C 2,C 1,H 12) -59.35 -0.000002 0.09 -59.26 77. D(H 14,C 3,C 2,C 5) -176.34 0.000062 0.14 -176.20 78. D(H 14,C 3,C 2,C 1) 58.53 -0.000091 0.27 58.80 79. D(C 4,C 3,C 2,H 13) 124.61 -0.000050 0.28 124.89 80. D(C 4,C 3,C 2,C 5) 4.69 0.000043 0.19 4.88 81. D(C 4,C 3,C 2,C 1) -120.43 -0.000110 0.31 -120.12 82. D(H 15,C 4,C 3,C 2) -0.65 0.000026 -0.03 -0.67 83. D(H 16,C 4,C 3,H 14) 0.76 0.000023 -0.01 0.76 84. D(H 16,C 4,C 3,C 2) 179.69 0.000041 -0.05 179.63 85. D(H 15,C 4,C 3,H 14) -179.57 0.000007 0.02 -179.55 86. D(H 17,C 5,C 2,H 13) -63.68 -0.000058 -0.08 -63.76 87. D(H 17,C 5,C 2,C 3) 54.80 -0.000162 0.00 54.80 88. D(H 17,C 5,C 2,C 1) 178.65 0.000038 -0.13 178.52 89. D(C 6,C 5,C 2,H 13) 60.08 0.000049 -0.10 59.98 90. D(C 6,C 5,C 2,C 3) 178.56 -0.000056 -0.01 178.55 91. D(C 6,C 5,C 2,C 1) -57.59 0.000144 -0.15 -57.74 92. D(H 19,C 6,C 5,H 18) -57.88 -0.000086 -0.06 -57.94 93. D(H 19,C 6,C 5,H 17) -173.02 0.000043 -0.11 -173.13 94. D(H 19,C 6,C 5,C 2) 64.07 0.000124 -0.16 63.90 95. D(C 7,C 6,C 5,H 18) 179.82 -0.000114 0.02 179.84 96. D(C 7,C 6,C 5,H 17) 64.69 0.000016 -0.04 64.65 97. D(C 7,C 6,C 5,C 2) -58.23 0.000097 -0.09 -58.31 98. D(C 8,C 7,C 6,C 5) -56.01 0.000119 -0.09 -56.10 99. D(H 21,C 7,C 6,H 20) -56.86 -0.000147 0.15 -56.71 100. D(H 21,C 7,C 6,H 19) 58.32 0.000016 0.04 58.35 101. D(H 21,C 7,C 6,C 5) -178.75 0.000099 -0.05 -178.80 102. D(C 8,C 7,C 6,H 20) 65.89 -0.000126 0.11 66.00 103. D(C 8,C 7,C 6,H 19) -178.94 0.000036 -0.01 -178.95 104. D(H 23,C 8,C 7,H 21) -172.64 -0.000020 0.62 -172.01 105. D(H 23,C 8,C 7,C 6) 64.92 -0.000131 0.72 65.64 106. D(C 9,C 8,C 7,H 22) 123.24 -0.000094 0.82 124.06 107. D(C 9,C 8,C 7,H 21) 7.72 -0.000053 0.75 8.48 108. D(C 9,C 8,C 7,C 6) -114.72 -0.000165 0.85 -113.87 109. D(H 25,C 9,C 8,H 23) 0.18 0.000021 -0.02 0.16 110. D(H 25,C 9,C 8,C 7) 179.82 0.000055 -0.16 179.66 111. D(H 24,C 9,C 8,H 23) 179.97 0.000035 -0.05 179.92 112. D(H 24,C 9,C 8,C 7) -0.40 0.000069 -0.18 -0.58 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.636 %) Internal coordinates : 0.000 s ( 0.757 %) B/P matrices and projection : 0.001 s (40.448 %) Hessian update/contruction : 0.000 s ( 8.992 %) Making the step : 0.001 s (31.608 %) Converting the step to Cartesian: 0.000 s ( 2.695 %) Storing new data : 0.000 s ( 0.878 %) Checking convergence : 0.000 s ( 1.060 %) Final printing : 0.000 s (12.928 %) Total time : 0.003 s Time for energy+gradient : 11.904 s Time for complete geometry iter : 12.467 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.148340 2.070477 -0.285748 C -2.011737 0.913755 0.384454 C -1.179389 -0.269091 -0.061573 C -2.104653 -1.417252 -0.410896 C -2.133657 -2.637465 0.152060 C -0.106317 -0.624555 0.984091 C 0.862649 0.515704 1.325298 C 1.661406 1.091720 0.137606 C 2.462698 0.072319 -0.621872 C 3.804899 0.027062 -0.682362 H -2.780206 2.888050 0.095185 H -1.633409 2.242904 -1.246355 H -2.548952 0.772154 1.341210 H -0.674604 0.026989 -1.010690 H -2.832323 -1.182472 -1.208828 H -1.442791 -2.934695 0.956301 H -2.858713 -3.396053 -0.181071 H 0.458763 -1.511569 0.625706 H -0.613201 -0.949580 1.919135 H 0.297901 1.348109 1.797618 H 1.579679 0.149168 2.090730 H 2.337520 1.888537 0.513501 H 0.953528 1.594393 -0.560087 H 1.887459 -0.701624 -1.163702 H 4.428014 0.774685 -0.162017 H 4.333779 -0.751672 -1.253904 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.059774 3.912634 -0.539985 1 C 6.0000 0 12.011 -3.801632 1.726746 0.726513 2 C 6.0000 0 12.011 -2.228723 -0.508509 -0.116356 3 C 6.0000 0 12.011 -3.977217 -2.678218 -0.776481 4 C 6.0000 0 12.011 -4.032027 -4.984087 0.287351 5 C 6.0000 0 12.011 -0.200910 -1.180238 1.859663 6 C 6.0000 0 12.011 1.630171 0.974539 2.504451 7 C 6.0000 0 12.011 3.139602 2.063052 0.260037 8 C 6.0000 0 12.011 4.653826 0.136664 -1.175168 9 C 6.0000 0 12.011 7.190217 0.051139 -1.289476 10 H 1.0000 0 1.008 -5.253828 5.457624 0.179874 11 H 1.0000 0 1.008 -3.086695 4.238475 -2.355269 12 H 1.0000 0 1.008 -4.816821 1.459160 2.534519 13 H 1.0000 0 1.008 -1.274817 0.051002 -1.909927 14 H 1.0000 0 1.008 -5.352316 -2.234547 -2.284354 15 H 1.0000 0 1.008 -2.726479 -5.545770 1.807146 16 H 1.0000 0 1.008 -5.402185 -6.417610 -0.342175 17 H 1.0000 0 1.008 0.866937 -2.856452 1.182414 18 H 1.0000 0 1.008 -1.158782 -1.794446 3.626639 19 H 1.0000 0 1.008 0.562952 2.547556 3.397005 20 H 1.0000 0 1.008 2.985160 0.281886 3.950907 21 H 1.0000 0 1.008 4.417273 3.568818 0.970377 22 H 1.0000 0 1.008 1.801907 3.012967 -1.058411 23 H 1.0000 0 1.008 3.566781 -1.325877 -2.199077 24 H 1.0000 0 1.008 8.367733 1.463943 -0.306167 25 H 1.0000 0 1.008 8.189655 -1.420454 -2.369534 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343814342568 0.00000000 0.00000000 C 2 1 0 1.513561373309 125.56503237 0.00000000 C 3 2 1 1.515391367568 108.92151302 248.13791803 C 4 3 2 1.344128234499 127.18896326 239.88063278 C 3 2 1 1.539887008809 111.31578638 121.57284995 C 6 3 2 1.534766456115 114.79784281 302.26010076 C 7 6 3 1.542861039480 115.66379393 301.68608928 C 8 7 6 1.502682330492 114.32183677 303.89842540 C 9 8 7 1.344324773482 125.30853098 246.13018081 H 1 2 3 1.101268044395 121.65780853 179.41596649 H 1 2 3 1.103472524182 121.41472027 359.59848789 H 2 1 3 1.106359345973 119.47875552 180.86626967 H 3 2 1 1.115031294407 106.99448286 2.70815755 H 4 3 2 1.105134460336 114.04836514 58.80045391 H 5 4 3 1.101110802651 122.50809099 359.32910320 H 5 4 3 1.100971597120 120.86247028 179.63139221 H 6 3 2 1.111103090428 108.64212295 178.51628499 H 6 3 2 1.112150677895 108.70971563 64.01384158 H 7 6 3 1.111271013612 109.27821008 63.90533678 H 7 6 3 1.111020335042 108.39188302 179.46473524 H 8 7 6 1.110561291867 108.81406936 181.19827163 H 8 7 6 1.113797894666 108.76397722 66.19135161 H 9 8 7 1.106104531924 116.41892327 65.63827866 H 10 9 8 1.103617722867 121.31195035 359.41842641 H 10 9 8 1.101271965627 121.77895997 179.65743980 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539441082289 0.00000000 0.00000000 C 2 1 0 2.860216482435 125.56503237 0.00000000 C 3 2 1 2.863674670413 108.92151302 248.13791803 C 4 3 2 2.540034252074 127.18896326 239.88063278 C 3 2 1 2.909964723833 111.31578638 121.57284995 C 6 3 2 2.900288281586 114.79784281 302.26010076 C 7 6 3 2.915584827315 115.66379393 301.68608928 C 8 7 6 2.839658070913 114.32183677 303.89842540 C 9 8 7 2.540405656926 125.30853098 246.13018081 H 1 2 3 2.081095003945 121.65780853 179.41596649 H 1 2 3 2.085260867010 121.41472027 359.59848789 H 2 1 3 2.090716169593 119.47875552 180.86626967 H 3 2 1 2.107103777181 106.99448286 2.70815755 H 4 3 2 2.088401471193 114.04836514 58.80045391 H 5 4 3 2.080797860112 122.50809099 359.32910320 H 5 4 3 2.080534799782 120.86247028 179.63139221 H 6 3 2 2.099680547463 108.64212295 178.51628499 H 6 3 2 2.101660200877 108.70971563 64.01384158 H 7 6 3 2.099997876291 109.27821008 63.90533678 H 7 6 3 2.099524162447 108.39188302 179.46473524 H 8 7 6 2.098656696563 108.81406936 181.19827163 H 8 7 6 2.104772989458 108.76397722 66.19135161 H 9 8 7 2.090234640826 116.41892327 65.63827866 H 10 9 8 2.085535252761 121.31195035 359.41842641 H 10 9 8 2.081102414001 121.77895997 179.65743980 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5276 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12935 la=0 lb=0: 1790 shell pairs la=1 lb=0: 2004 shell pairs la=1 lb=1: 585 shell pairs la=2 lb=0: 544 shell pairs la=2 lb=1: 306 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.33 MB left = 4085.67 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.155130362376 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.006e-03 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 ... 111141 Total number of batches ... 1749 Average number of points per batch ... 63 Average number of grid points per atom ... 4275 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: 29.0 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 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7950466696107696 0.00e+00 8.97e-05 1.36e-03 4.77e-03 0.700 0.3 2 -389.7950739860906424 -2.73e-05 8.85e-05 1.30e-03 3.74e-03 0.700 0.2 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -389.7950956323252285 -2.16e-05 2.39e-04 3.40e-03 2.75e-03 0.2 *** Restarting incremental Fock matrix formation *** 4 -389.7951472113395539 -5.16e-05 3.14e-05 2.23e-04 9.60e-05 0.2 5 -389.7951473012680026 -8.99e-08 2.31e-05 1.77e-04 1.24e-04 0.2 6 -389.7951473351165532 -3.38e-08 1.79e-05 1.26e-04 7.58e-05 0.2 7 -389.7951474474211864 -1.12e-07 6.02e-06 7.82e-05 9.75e-06 0.2 8 -389.7951474459541714 1.47e-09 3.63e-06 4.26e-05 8.71e-06 0.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79514745226004 Eh -10606.86520 eV Components: Nuclear Repulsion : 503.15513036237633 Eh 13691.54716 eV Electronic Energy : -892.95027781463637 Eh -24298.41237 eV One Electron Energy: -1521.59105991023830 Eh -41404.59771 eV Two Electron Energy: 628.64078209560193 Eh 17106.18534 eV Virial components: Potential Energy : -774.72691370168536 Eh -21081.39108 eV Kinetic Energy : 384.93176624942527 Eh 10474.52587 eV Virial Ratio : 2.01263439816937 DFT components: N(Alpha) : 37.999953039754 electrons N(Beta) : 37.999953039754 electrons N(Total) : 75.999906079508 electrons E(X) : -56.960526400569 Eh E(C) : -2.470760657589 Eh E(XC) : -59.431287058158 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.4670e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.2563e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.6326e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7504e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.7130e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7116e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 3 sec Finished LeanSCF after 3.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024460578 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.819608030598 ------------------------- -------------------- ************************************************************ * 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 ( 0.3 sec) XC gradient ... done ( 1.0 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000404923 0.000533784 -0.000157978 2 C : -0.000433106 0.000301047 0.000028182 3 C : -0.000251561 -0.000085951 -0.000078527 4 C : -0.000305356 -0.000357184 -0.000186988 5 C : -0.000219681 -0.000509974 -0.000030029 6 C : 0.000050909 -0.000227017 0.000316998 7 C : 0.000235638 0.000112394 0.000426808 8 C : 0.000355869 0.000267547 0.000004506 9 C : 0.000429257 -0.000004309 -0.000231694 10 C : 0.000425671 -0.000054727 -0.000178383 11 H : -0.000060615 0.000091191 -0.000009163 12 H : -0.000094352 0.000134301 -0.000069153 13 H : -0.000119891 0.000090814 0.000046648 14 H : -0.000095130 -0.000013766 -0.000067162 15 H : -0.000078007 -0.000088613 -0.000067939 16 H : -0.000056681 -0.000133839 0.000008140 17 H : -0.000044659 -0.000082893 -0.000009947 18 H : 0.000027966 -0.000084910 0.000063804 19 H : 0.000017556 -0.000044052 0.000118289 20 H : 0.000071640 0.000046787 0.000124282 21 H : 0.000040312 0.000010654 0.000124305 22 H : 0.000069895 0.000069518 0.000011212 23 H : 0.000129151 0.000090263 -0.000032737 24 H : 0.000153127 -0.000026398 -0.000098000 25 H : 0.000089699 -0.000009565 -0.000026355 26 H : 0.000067272 -0.000025103 -0.000029115 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 ... 0.0016539362 RMS gradient ... 0.0001872714 MAX gradient ... 0.0005337839 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000080847 -0.000174772 0.000016405 2 C : 0.000064961 0.000060701 -0.000085975 3 C : -0.000391092 -0.000260666 0.000151902 4 C : 0.000193187 -0.000054395 0.000197565 5 C : 0.000081704 0.000324224 -0.000170134 6 C : 0.000113937 0.000402212 -0.000205710 7 C : 0.000085512 -0.000065330 -0.000222163 8 C : 0.000018124 -0.000190333 0.000111149 9 C : 0.000090370 0.000123485 0.000191940 10 C : -0.000316790 -0.000018281 -0.000155651 11 H : 0.000021149 -0.000002956 -0.000005319 12 H : -0.000035303 0.000019254 0.000050121 13 H : 0.000059088 -0.000024449 -0.000052437 14 H : 0.000016777 -0.000009454 -0.000023664 15 H : 0.000018809 0.000006445 0.000060423 16 H : -0.000106106 0.000016051 -0.000052861 17 H : 0.000055212 0.000021577 -0.000001726 18 H : -0.000123549 -0.000067049 0.000069060 19 H : 0.000034244 -0.000091844 0.000020327 20 H : -0.000014251 0.000034385 -0.000000500 21 H : -0.000034723 -0.000033230 -0.000011277 22 H : -0.000013724 -0.000009793 0.000050520 23 H : 0.000003154 -0.000006833 -0.000052860 24 H : 0.000054164 0.000000143 0.000100078 25 H : 0.000020661 -0.000072117 -0.000012332 26 H : 0.000023637 0.000073024 0.000033118 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0002368783 -0.0000644053 -0.0006346340 Norm of the Cartesian gradient ... 0.0010643318 RMS gradient ... 0.0001205118 MAX gradient ... 0.0004022121 ------- TIMINGS ------- Total SCF gradient time .... 1.460 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.121 sec ( 8.3%) RI-J Coulomb gradient .... 0.320 sec ( 21.9%) XC gradient .... 0.951 sec ( 65.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.819608031 Eh Current gradient norm .... 0.001064332 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 .... 0.999472189 Lowest eigenvalues of augmented Hessian: -0.000008028 0.005037839 0.011720954 0.012560642 0.013826274 Length of the computed step .... 0.032503216 The final length of the internal step .... 0.032503216 Converting the step to Cartesian space: Initial RMS(Int)= 0.0030712652 Transforming coordinates: Iter 0: RMS(Cart)= 0.0082480564 RMS(Int)= 0.0030703178 done Storing new coordinates .... done The predicted energy change is .... -0.000004018 Previously predicted energy change .... -0.000007841 Actually observed energy change .... -0.000010826 Ratio of predicted to observed change .... 1.380645518 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000108260 0.0000050000 NO RMS gradient 0.0000881178 0.0001000000 YES MAX gradient 0.0004081882 0.0003000000 NO RMS step 0.0030712652 0.0020000000 NO MAX step 0.0148030238 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.08 Max(Dihed) 0.85 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) 1.3438 -0.000180 0.0002 1.3440 2. B(C 2,C 1) 1.5136 -0.000234 0.0003 1.5139 3. B(C 3,C 2) 1.5154 -0.000394 0.0006 1.5159 4. B(C 4,C 3) 1.3441 -0.000408 0.0003 1.3444 5. B(C 5,C 2) 1.5399 -0.000135 0.0001 1.5400 6. B(C 6,C 5) 1.5348 -0.000145 0.0002 1.5349 7. B(C 7,C 6) 1.5429 -0.000291 0.0002 1.5430 8. B(C 8,C 7) 1.5027 -0.000235 0.0004 1.5031 9. B(C 9,C 8) 1.3443 -0.000266 0.0002 1.3445 10. B(H 10,C 0) 1.1013 -0.000018 0.0001 1.1013 11. B(H 11,C 0) 1.1035 -0.000057 0.0001 1.1035 12. B(H 12,C 1) 1.1064 -0.000071 0.0000 1.1064 13. B(H 13,C 2) 1.1150 0.000024 -0.0001 1.1149 14. B(H 14,C 3) 1.1051 -0.000059 0.0000 1.1051 15. B(H 15,C 4) 1.1011 -0.000103 0.0001 1.1012 16. B(H 16,C 4) 1.1010 -0.000052 0.0001 1.1011 17. B(H 17,C 5) 1.1111 -0.000032 0.0000 1.1111 18. B(H 18,C 5) 1.1122 0.000028 -0.0001 1.1121 19. B(H 19,C 6) 1.1113 0.000035 0.0001 1.1113 20. B(H 20,C 6) 1.1110 -0.000021 0.0000 1.1110 21. B(H 21,C 7) 1.1106 0.000002 -0.0000 1.1105 22. B(H 22,C 7) 1.1138 0.000032 -0.0001 1.1137 23. B(H 23,C 8) 1.1061 -0.000079 0.0001 1.1062 24. B(H 24,C 9) 1.1036 -0.000039 0.0000 1.1037 25. B(H 25,C 9) 1.1013 -0.000061 0.0001 1.1014 26. A(H 10,C 0,H 11) 116.93 -0.000023 -0.02 116.91 27. A(C 1,C 0,H 11) 121.41 0.000032 0.03 121.45 28. A(C 1,C 0,H 10) 121.66 -0.000009 -0.01 121.65 29. A(C 0,C 1,H 12) 119.48 0.000063 -0.03 119.45 30. A(C 0,C 1,C 2) 125.57 -0.000037 -0.02 125.55 31. A(C 2,C 1,H 12) 114.95 -0.000026 0.05 115.00 32. A(C 1,C 2,H 13) 106.99 -0.000007 0.04 107.03 33. A(C 1,C 2,C 3) 108.92 0.000085 -0.08 108.84 34. A(C 3,C 2,C 5) 114.02 0.000020 -0.00 114.02 35. A(C 5,C 2,H 13) 108.90 -0.000004 0.04 108.93 36. A(C 1,C 2,C 5) 111.32 -0.000048 -0.03 111.29 37. A(C 3,C 2,H 13) 106.34 -0.000049 0.04 106.38 38. A(C 2,C 3,C 4) 127.19 0.000022 -0.06 127.13 39. A(C 4,C 3,H 14) 118.75 -0.000008 0.01 118.76 40. A(C 2,C 3,H 14) 114.05 -0.000014 0.05 114.10 41. A(H 15,C 4,H 16) 116.63 -0.000030 -0.02 116.61 42. A(C 3,C 4,H 16) 120.86 0.000001 0.01 120.87 43. A(C 3,C 4,H 15) 122.51 0.000029 0.01 122.52 44. A(H 17,C 5,H 18) 105.64 -0.000099 0.08 105.73 45. A(C 6,C 5,H 18) 108.54 0.000022 -0.01 108.53 46. A(C 2,C 5,H 18) 108.71 0.000002 -0.03 108.68 47. A(C 6,C 5,H 17) 110.10 0.000056 -0.04 110.06 48. A(C 2,C 5,C 6) 114.80 0.000085 -0.05 114.74 49. A(C 2,C 5,H 17) 108.64 -0.000082 0.05 108.70 50. A(C 5,C 6,H 20) 108.39 -0.000019 0.05 108.45 51. A(C 7,C 6,H 19) 108.10 -0.000008 -0.01 108.09 52. A(C 5,C 6,H 19) 109.28 0.000017 -0.02 109.26 53. A(C 5,C 6,C 7) 115.66 -0.000039 0.01 115.68 54. A(H 19,C 6,H 20) 106.40 0.000004 -0.06 106.34 55. A(C 7,C 6,H 20) 108.63 0.000048 0.02 108.64 56. A(H 21,C 7,H 22) 105.97 0.000041 0.01 105.98 57. A(C 8,C 7,H 22) 109.18 -0.000067 0.04 109.22 58. A(C 6,C 7,H 22) 108.76 0.000016 0.03 108.80 59. A(C 8,C 7,H 21) 109.46 0.000038 0.00 109.46 60. A(C 6,C 7,H 21) 108.81 0.000035 -0.04 108.77 61. A(C 6,C 7,C 8) 114.32 -0.000055 -0.04 114.28 62. A(C 9,C 8,H 23) 118.27 -0.000081 0.01 118.28 63. A(C 7,C 8,H 23) 116.42 -0.000051 0.06 116.47 64. A(C 7,C 8,C 9) 125.31 0.000131 -0.06 125.25 65. A(H 24,C 9,H 25) 116.91 -0.000078 -0.04 116.87 66. A(C 8,C 9,H 25) 121.78 0.000052 -0.01 121.77 67. A(C 8,C 9,H 24) 121.31 0.000026 0.04 121.36 68. D(C 2,C 1,C 0,H 10) 179.42 0.000009 -0.03 179.38 69. D(H 12,C 1,C 0,H 11) -179.54 -0.000002 -0.00 -179.54 70. D(H 12,C 1,C 0,H 10) 0.28 0.000000 0.00 0.28 71. D(C 2,C 1,C 0,H 11) -0.40 0.000007 -0.04 -0.44 72. D(C 3,C 2,C 1,H 12) 67.31 0.000035 -0.03 67.28 73. D(C 5,C 2,C 1,C 0) 121.57 -0.000029 0.08 121.66 74. D(C 3,C 2,C 1,C 0) -111.86 0.000026 0.00 -111.86 75. D(H 13,C 2,C 1,C 0) 2.71 0.000007 0.03 2.74 76. D(C 5,C 2,C 1,H 12) -59.26 -0.000020 0.05 -59.21 77. D(H 14,C 3,C 2,C 5) -176.20 0.000005 0.13 -176.07 78. D(H 14,C 3,C 2,C 1) 58.80 -0.000014 0.23 59.03 79. D(C 4,C 3,C 2,H 13) 124.89 -0.000039 0.27 125.16 80. D(C 4,C 3,C 2,C 5) 4.88 -0.000012 0.20 5.07 81. D(C 4,C 3,C 2,C 1) -120.12 -0.000031 0.29 -119.83 82. D(H 15,C 4,C 3,C 2) -0.67 0.000042 -0.09 -0.76 83. D(H 16,C 4,C 3,H 14) 0.76 0.000020 -0.02 0.74 84. D(H 16,C 4,C 3,C 2) 179.63 0.000038 -0.09 179.54 85. D(H 15,C 4,C 3,H 14) -179.55 0.000024 -0.02 -179.56 86. D(H 17,C 5,C 2,H 13) -63.76 -0.000042 0.04 -63.72 87. D(H 17,C 5,C 2,C 3) 54.80 -0.000094 0.12 54.92 88. D(H 17,C 5,C 2,C 1) 178.52 -0.000003 -0.01 178.51 89. D(C 6,C 5,C 2,H 13) 59.98 0.000028 -0.01 59.97 90. D(C 6,C 5,C 2,C 3) 178.55 -0.000024 0.07 178.62 91. D(C 6,C 5,C 2,C 1) -57.74 0.000067 -0.06 -57.80 92. D(H 19,C 6,C 5,H 18) -57.94 -0.000059 -0.02 -57.96 93. D(H 19,C 6,C 5,H 17) -173.13 0.000016 -0.09 -173.22 94. D(H 19,C 6,C 5,C 2) 63.91 0.000018 -0.09 63.82 95. D(C 7,C 6,C 5,H 18) 179.84 -0.000035 0.01 179.85 96. D(C 7,C 6,C 5,H 17) 64.65 0.000041 -0.06 64.58 97. D(C 7,C 6,C 5,C 2) -58.31 0.000043 -0.07 -58.38 98. D(C 8,C 7,C 6,C 5) -56.10 0.000013 -0.01 -56.11 99. D(H 21,C 7,C 6,H 20) -56.71 -0.000039 0.14 -56.56 100. D(H 21,C 7,C 6,H 19) 58.35 -0.000013 0.08 58.43 101. D(H 21,C 7,C 6,C 5) -178.80 -0.000024 0.05 -178.75 102. D(C 8,C 7,C 6,H 20) 65.99 -0.000002 0.09 66.08 103. D(C 8,C 7,C 6,H 19) -178.95 0.000023 0.02 -178.92 104. D(H 23,C 8,C 7,H 21) -172.01 -0.000049 0.67 -171.34 105. D(H 23,C 8,C 7,C 6) 65.64 -0.000084 0.75 66.39 106. D(C 9,C 8,C 7,H 22) 124.06 -0.000036 0.80 124.87 107. D(C 9,C 8,C 7,H 21) 8.48 -0.000068 0.77 9.25 108. D(C 9,C 8,C 7,C 6) -113.87 -0.000103 0.85 -113.02 109. D(H 25,C 9,C 8,H 23) 0.16 0.000006 -0.02 0.14 110. D(H 25,C 9,C 8,C 7) 179.66 0.000025 -0.12 179.54 111. D(H 24,C 9,C 8,H 23) 179.92 0.000014 -0.04 179.87 112. D(H 24,C 9,C 8,C 7) -0.58 0.000034 -0.14 -0.72 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.667 %) Internal coordinates : 0.000 s ( 0.762 %) B/P matrices and projection : 0.001 s (42.172 %) Hessian update/contruction : 0.000 s ( 8.828 %) Making the step : 0.001 s (30.422 %) Converting the step to Cartesian: 0.000 s ( 2.699 %) Storing new data : 0.000 s ( 0.794 %) Checking convergence : 0.000 s ( 0.953 %) Final printing : 0.000 s (12.671 %) Total time : 0.003 s Time for energy+gradient : 8.235 s Time for complete geometry iter : 8.824 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.152258 2.069606 -0.282132 C -2.012239 0.912200 0.386520 C -1.178845 -0.268888 -0.063299 C -2.105027 -1.417352 -0.411597 C -2.134507 -2.636384 0.154539 C -0.104041 -0.624720 0.980601 C 0.863936 0.516882 1.320927 C 1.661365 1.093939 0.132625 C 2.463495 0.074574 -0.626832 C 3.806138 0.022071 -0.673952 H -2.784996 2.885464 0.101178 H -1.639619 2.244724 -1.243544 H -2.547655 0.769013 1.344089 H -0.676248 0.028851 -1.012932 H -2.832875 -1.184006 -1.209801 H -1.443305 -2.932346 0.959102 H -2.860368 -3.395462 -0.176035 H 0.462447 -1.510353 0.620925 H -0.609840 -0.949979 1.916063 H 0.298080 1.348670 1.793137 H 1.581610 0.152673 2.086878 H 2.337061 1.890841 0.508985 H 0.953085 1.596485 -0.564566 H 1.889377 -0.693050 -1.178848 H 4.428816 0.763302 -0.143939 H 4.336417 -0.756757 -1.244305 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.067177 3.910989 -0.533151 1 C 6.0000 0 12.011 -3.802581 1.723808 0.730417 2 C 6.0000 0 12.011 -2.227695 -0.508125 -0.119617 3 C 6.0000 0 12.011 -3.977925 -2.678407 -0.777805 4 C 6.0000 0 12.011 -4.033634 -4.982044 0.292036 5 C 6.0000 0 12.011 -0.196608 -1.180550 1.853068 6 C 6.0000 0 12.011 1.632603 0.976765 2.496191 7 C 6.0000 0 12.011 3.139525 2.067244 0.250625 8 C 6.0000 0 12.011 4.655331 0.140925 -1.184541 9 C 6.0000 0 12.011 7.192559 0.041708 -1.273585 10 H 1.0000 0 1.008 -5.262880 5.452737 0.191199 11 H 1.0000 0 1.008 -3.098431 4.241913 -2.349957 12 H 1.0000 0 1.008 -4.814371 1.453225 2.539960 13 H 1.0000 0 1.008 -1.277923 0.054520 -1.914164 14 H 1.0000 0 1.008 -5.353359 -2.237447 -2.286192 15 H 1.0000 0 1.008 -2.727452 -5.541331 1.812441 16 H 1.0000 0 1.008 -5.405311 -6.416493 -0.332657 17 H 1.0000 0 1.008 0.873899 -2.854153 1.173379 18 H 1.0000 0 1.008 -1.152430 -1.795199 3.620833 19 H 1.0000 0 1.008 0.563289 2.548617 3.388538 20 H 1.0000 0 1.008 2.988809 0.288511 3.943629 21 H 1.0000 0 1.008 4.416405 3.573172 0.961843 22 H 1.0000 0 1.008 1.801069 3.016920 -1.066874 23 H 1.0000 0 1.008 3.570405 -1.309675 -2.227700 24 H 1.0000 0 1.008 8.369250 1.442432 -0.272006 25 H 1.0000 0 1.008 8.194640 -1.430063 -2.351396 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343982971871 0.00000000 0.00000000 C 2 1 0 1.513886136808 125.54834687 0.00000000 C 3 2 1 1.515946327872 108.84334249 248.14220804 C 4 3 2 1.344402619772 127.12717085 240.17594355 C 3 2 1 1.539983422791 111.28865830 121.65546484 C 6 3 2 1.534945091484 114.74491783 302.20091229 C 7 6 3 1.543032611414 115.67699139 301.61983956 C 8 7 6 1.503093952957 114.28484185 303.89113610 C 9 8 7 1.344495512734 125.24744558 246.97854702 H 1 2 3 1.101321124654 121.64508175 179.38159952 H 1 2 3 1.103529447916 121.44666409 359.55911497 H 2 1 3 1.106395397788 119.44754736 180.90193033 H 3 2 1 1.114924187348 107.03136722 2.73810349 H 4 3 2 1.105143702882 114.10193388 59.02812195 H 5 4 3 1.101215408418 122.52032922 359.24199471 H 5 4 3 1.101068215835 120.87314195 179.54174104 H 6 3 2 1.111134725641 108.69733790 178.50584952 H 6 3 2 1.112076126101 108.68427948 63.89047048 H 7 6 3 1.111326674262 109.25519581 63.81625308 H 7 6 3 1.111028553426 108.44552070 179.32463903 H 8 7 6 1.110524844980 108.77247364 181.24622781 H 8 7 6 1.113682407232 108.79546546 66.23243442 H 9 8 7 1.106155796131 116.47423058 66.39058660 H 10 9 8 1.103660034504 121.35630348 359.27631935 H 10 9 8 1.101394376359 121.77334735 179.53819260 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539759745489 0.00000000 0.00000000 C 2 1 0 2.860830196506 125.54834687 0.00000000 C 3 2 1 2.864723393402 108.84334249 248.14220804 C 4 3 2 2.540552765096 127.12717085 240.17594355 C 3 2 1 2.910146919854 111.28865830 121.65546484 C 6 3 2 2.900625853511 114.74491783 302.20091229 C 7 6 3 2.915909051282 115.67699139 301.61983956 C 8 7 6 2.840435924641 114.28484185 303.89113610 C 9 8 7 2.540728307352 125.24744558 246.97854702 H 1 2 3 2.081195311097 121.64508175 179.38159952 H 1 2 3 2.085368437278 121.44666409 359.55911497 H 2 1 3 2.090784297651 119.44754736 180.90193033 H 3 2 1 2.106901374173 107.03136722 2.73810349 H 4 3 2 2.088418937074 114.10193388 59.02812195 H 5 4 3 2.080995536364 122.52032922 359.24199471 H 5 4 3 2.080717382694 120.87314195 179.54174104 H 6 3 2 2.099740329350 108.69733790 178.50584952 H 6 3 2 2.101519318404 108.68427948 63.89047048 H 7 6 3 2.100103059677 109.25519581 63.81625308 H 7 6 3 2.099539692942 108.44552070 179.32463903 H 8 7 6 2.098587821928 108.77247364 181.24622781 H 8 7 6 2.104554749834 108.79546546 66.23243442 H 9 8 7 2.090331516138 116.47423058 66.39058660 H 10 9 8 2.085615210167 121.35630348 359.27631935 H 10 9 8 2.081333736759 121.77334735 179.53819260 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5276 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12932 la=0 lb=0: 1790 shell pairs la=1 lb=0: 2004 shell pairs la=1 lb=1: 585 shell pairs la=2 lb=0: 544 shell pairs la=2 lb=1: 306 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.33 MB left = 4085.67 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.121661266624 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.008e-03 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 ... 0.006 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 ... 111145 Total number of batches ... 1750 Average number of points per batch ... 63 Average number of grid points per atom ... 4275 Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.0 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: 13.3 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 -389.7950556925491696 0.00e+00 8.71e-05 1.30e-03 4.45e-03 0.700 0.5 2 -389.7950817474546170 -2.61e-05 8.66e-05 1.25e-03 3.50e-03 0.700 0.5 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -389.7951025214115930 -2.08e-05 2.35e-04 3.26e-03 2.58e-03 1.2 *** Restarting incremental Fock matrix formation *** 4 -389.7951521172847720 -4.96e-05 2.85e-05 2.16e-04 9.18e-05 0.4 5 -389.7951523326104848 -2.15e-07 1.35e-05 1.12e-04 3.05e-05 0.3 6 -389.7951522995302298 3.31e-08 9.46e-06 9.50e-05 6.28e-05 0.3 7 -389.7951523582874529 -5.88e-08 5.88e-06 5.79e-05 1.25e-05 0.2 8 -389.7951523544740553 3.81e-09 3.66e-06 3.85e-05 9.60e-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 : -389.79515236410242 Eh -10606.86534 eV Components: Nuclear Repulsion : 503.12166126662368 Eh 13690.63642 eV Electronic Energy : -892.91681363072610 Eh -24297.50176 eV One Electron Energy: -1521.52682772850926 Eh -41402.84986 eV Two Electron Energy: 628.61001409778316 Eh 17105.34810 eV Virial components: Potential Energy : -774.72211074409995 Eh -21081.26038 eV Kinetic Energy : 384.92695837999753 Eh 10474.39505 eV Virial Ratio : 2.01264705907997 DFT components: N(Alpha) : 37.999957500554 electrons N(Beta) : 37.999957500554 electrons N(Total) : 75.999915001108 electrons E(X) : -56.959416795882 Eh E(C) : -2.470669913624 Eh E(XC) : -59.430086709506 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.8134e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.8469e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.6643e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.5763e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.5966e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6006e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 5 sec Finished LeanSCF after 5.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024460740 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.819613104086 ------------------------- -------------------- ************************************************************ * 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 ( 0.3 sec) XC gradient ... done ( 1.2 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000405619 0.000533565 -0.000156532 2 C : -0.000432834 0.000300618 0.000029257 3 C : -0.000251326 -0.000086148 -0.000078536 4 C : -0.000305056 -0.000357189 -0.000187002 5 C : -0.000219705 -0.000510012 -0.000029335 6 C : 0.000050871 -0.000227210 0.000316536 7 C : 0.000235265 0.000113016 0.000425990 8 C : 0.000355373 0.000268327 0.000003125 9 C : 0.000428691 -0.000003532 -0.000232736 10 C : 0.000427084 -0.000055572 -0.000177128 11 H : -0.000060720 0.000091117 -0.000008939 12 H : -0.000094512 0.000134206 -0.000068773 13 H : -0.000119856 0.000090767 0.000046935 14 H : -0.000095020 -0.000013819 -0.000067242 15 H : -0.000077972 -0.000088634 -0.000068035 16 H : -0.000056629 -0.000133875 0.000008341 17 H : -0.000044717 -0.000082947 -0.000009799 18 H : 0.000028065 -0.000084925 0.000063555 19 H : 0.000017794 -0.000044204 0.000117989 20 H : 0.000071625 0.000046846 0.000123993 21 H : 0.000040100 0.000010754 0.000124319 22 H : 0.000069736 0.000069720 0.000010910 23 H : 0.000129141 0.000090561 -0.000033328 24 H : 0.000152523 -0.000026246 -0.000098675 25 H : 0.000090229 -0.000009814 -0.000026018 26 H : 0.000067468 -0.000025369 -0.000028872 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 ... 0.0016536696 RMS gradient ... 0.0001872412 MAX gradient ... 0.0005335650 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000087027 -0.000103851 -0.000061173 2 C : -0.000018907 -0.000093375 0.000171319 3 C : -0.000037441 -0.000100468 0.000028972 4 C : -0.000050463 0.000119055 -0.000064336 5 C : 0.000113416 0.000177763 -0.000040403 6 C : -0.000026387 0.000187538 -0.000113846 7 C : 0.000240881 -0.000184894 -0.000269518 8 C : -0.000031779 0.000005037 0.000134958 9 C : -0.000070420 -0.000043300 0.000019909 10 C : -0.000245329 0.000074753 -0.000013654 11 H : 0.000001845 0.000015862 -0.000003833 12 H : -0.000026020 0.000065465 0.000017117 13 H : 0.000005698 0.000048160 -0.000024972 14 H : 0.000007997 -0.000036179 -0.000016067 15 H : -0.000010145 -0.000035105 0.000032719 16 H : -0.000068098 -0.000040700 -0.000003187 17 H : 0.000018180 -0.000027657 0.000014514 18 H : -0.000013246 -0.000024990 0.000051478 19 H : -0.000014392 -0.000015010 0.000001615 20 H : -0.000006793 0.000023788 0.000034968 21 H : -0.000060272 0.000062330 0.000076605 22 H : -0.000045002 -0.000002375 0.000055093 23 H : 0.000023520 0.000000150 -0.000042550 24 H : 0.000053236 -0.000026904 0.000035009 25 H : 0.000101238 -0.000071912 -0.000041574 26 H : 0.000071656 0.000026819 0.000020836 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0002124458 -0.0000215196 -0.0006751387 Norm of the Cartesian gradient ... 0.0007216912 RMS gradient ... 0.0000817154 MAX gradient ... 0.0002695183 ------- TIMINGS ------- Total SCF gradient time .... 1.706 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.097 sec ( 5.7%) RI-J Coulomb gradient .... 0.322 sec ( 18.9%) XC gradient .... 1.220 sec ( 71.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.819613104 Eh Current gradient norm .... 0.000721691 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 .... 0.999820751 Lowest eigenvalues of augmented Hessian: -0.000002560 0.003742710 0.011345266 0.012576839 0.013735267 Length of the computed step .... 0.018936608 The final length of the internal step .... 0.018936608 Converting the step to Cartesian space: Initial RMS(Int)= 0.0017893413 Transforming coordinates: Iter 0: RMS(Cart)= 0.0044563517 RMS(Int)= 0.0017890387 done Storing new coordinates .... done The predicted energy change is .... -0.000001281 Previously predicted energy change .... -0.000004018 Actually observed energy change .... -0.000005073 Ratio of predicted to observed change .... 1.262687761 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000050735 0.0000050000 NO RMS gradient 0.0000509396 0.0001000000 YES MAX gradient 0.0002049687 0.0003000000 YES RMS step 0.0017893413 0.0020000000 YES MAX step 0.0084951895 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.04 Max(Dihed) 0.49 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) 1.3440 -0.000008 0.0001 1.3440 2. B(C 2,C 1) 1.5139 -0.000062 0.0002 1.5141 3. B(C 3,C 2) 1.5159 -0.000134 0.0003 1.5163 4. B(C 4,C 3) 1.3444 -0.000098 0.0001 1.3445 5. B(C 5,C 2) 1.5400 -0.000070 0.0001 1.5401 6. B(C 6,C 5) 1.5349 -0.000054 0.0001 1.5351 7. B(C 7,C 6) 1.5430 -0.000205 0.0003 1.5433 8. B(C 8,C 7) 1.5031 -0.000048 0.0002 1.5033 9. B(C 9,C 8) 1.3445 -0.000073 0.0001 1.3446 10. B(H 10,C 0) 1.1013 0.000007 0.0000 1.1013 11. B(H 11,C 0) 1.1035 -0.000017 0.0000 1.1036 12. B(H 12,C 1) 1.1064 -0.000031 0.0000 1.1064 13. B(H 13,C 2) 1.1149 0.000007 -0.0001 1.1149 14. B(H 14,C 3) 1.1051 -0.000028 0.0000 1.1052 15. B(H 15,C 4) 1.1012 -0.000027 0.0001 1.1013 16. B(H 16,C 4) 1.1011 0.000001 0.0000 1.1011 17. B(H 17,C 5) 1.1111 -0.000004 0.0000 1.1111 18. B(H 18,C 5) 1.1121 0.000012 -0.0000 1.1120 19. B(H 19,C 6) 1.1113 0.000039 -0.0000 1.1113 20. B(H 20,C 6) 1.1110 -0.000009 0.0000 1.1110 21. B(H 21,C 7) 1.1105 -0.000010 0.0000 1.1105 22. B(H 22,C 7) 1.1137 0.000015 -0.0001 1.1136 23. B(H 23,C 8) 1.1062 -0.000029 0.0000 1.1062 24. B(H 24,C 9) 1.1037 -0.000007 0.0000 1.1037 25. B(H 25,C 9) 1.1014 0.000000 0.0000 1.1014 26. A(H 10,C 0,H 11) 116.91 -0.000054 0.01 116.91 27. A(C 1,C 0,H 11) 121.45 0.000085 -0.01 121.44 28. A(C 1,C 0,H 10) 121.65 -0.000031 0.00 121.65 29. A(C 0,C 1,H 12) 119.45 0.000004 -0.01 119.44 30. A(C 0,C 1,C 2) 125.55 -0.000095 0.01 125.56 31. A(C 2,C 1,H 12) 115.00 0.000091 0.00 115.00 32. A(C 1,C 2,H 13) 107.03 0.000045 0.00 107.03 33. A(C 1,C 2,C 3) 108.84 0.000016 -0.03 108.81 34. A(C 3,C 2,C 5) 114.02 0.000061 -0.01 114.01 35. A(C 5,C 2,H 13) 108.93 0.000004 0.01 108.95 36. A(C 1,C 2,C 5) 111.29 -0.000082 0.01 111.30 37. A(C 3,C 2,H 13) 106.38 -0.000043 0.02 106.41 38. A(C 2,C 3,C 4) 127.13 -0.000129 -0.00 127.13 39. A(C 4,C 3,H 14) 118.76 0.000018 0.00 118.76 40. A(C 2,C 3,H 14) 114.10 0.000111 -0.00 114.10 41. A(H 15,C 4,H 16) 116.61 -0.000075 0.01 116.62 42. A(C 3,C 4,H 16) 120.87 0.000015 -0.00 120.87 43. A(C 3,C 4,H 15) 122.52 0.000060 -0.01 122.51 44. A(H 17,C 5,H 18) 105.73 -0.000019 0.04 105.77 45. A(C 6,C 5,H 18) 108.53 0.000006 0.00 108.53 46. A(C 2,C 5,H 18) 108.68 -0.000026 0.00 108.69 47. A(C 6,C 5,H 17) 110.06 -0.000007 -0.02 110.04 48. A(C 2,C 5,C 6) 114.74 0.000010 -0.02 114.72 49. A(C 2,C 5,H 17) 108.70 0.000033 0.00 108.70 50. A(C 5,C 6,H 20) 108.45 0.000006 -0.00 108.44 51. A(C 7,C 6,H 19) 108.09 -0.000009 0.01 108.10 52. A(C 5,C 6,H 19) 109.26 -0.000049 0.01 109.27 53. A(C 5,C 6,C 7) 115.68 0.000028 -0.01 115.67 54. A(H 19,C 6,H 20) 106.34 -0.000097 0.01 106.35 55. A(C 7,C 6,H 20) 108.64 0.000111 -0.02 108.62 56. A(H 21,C 7,H 22) 105.98 0.000015 0.00 105.98 57. A(C 8,C 7,H 22) 109.21 -0.000050 0.03 109.24 58. A(C 6,C 7,H 22) 108.80 0.000048 0.01 108.80 59. A(C 8,C 7,H 21) 109.46 0.000064 -0.02 109.44 60. A(C 6,C 7,H 21) 108.77 -0.000011 -0.01 108.76 61. A(C 6,C 7,C 8) 114.28 -0.000060 -0.01 114.28 62. A(C 9,C 8,H 23) 118.28 -0.000048 0.01 118.29 63. A(C 7,C 8,H 23) 116.47 0.000048 0.01 116.48 64. A(C 7,C 8,C 9) 125.25 -0.000000 -0.02 125.23 65. A(H 24,C 9,H 25) 116.87 -0.000145 0.02 116.89 66. A(C 8,C 9,H 25) 121.77 0.000028 -0.01 121.76 67. A(C 8,C 9,H 24) 121.36 0.000117 -0.01 121.35 68. D(C 2,C 1,C 0,H 10) 179.38 -0.000002 -0.01 179.37 69. D(H 12,C 1,C 0,H 11) -179.54 -0.000006 0.01 -179.53 70. D(H 12,C 1,C 0,H 10) 0.28 -0.000003 0.00 0.29 71. D(C 2,C 1,C 0,H 11) -0.44 -0.000005 -0.01 -0.45 72. D(C 3,C 2,C 1,H 12) 67.28 0.000019 -0.03 67.25 73. D(C 5,C 2,C 1,C 0) 121.66 -0.000014 0.02 121.67 74. D(C 3,C 2,C 1,C 0) -111.86 0.000019 -0.02 -111.87 75. D(H 13,C 2,C 1,C 0) 2.74 -0.000001 -0.00 2.73 76. D(C 5,C 2,C 1,H 12) -59.21 -0.000014 0.01 -59.20 77. D(H 14,C 3,C 2,C 5) -176.07 -0.000025 0.07 -176.00 78. D(H 14,C 3,C 2,C 1) 59.03 0.000025 0.10 59.12 79. D(C 4,C 3,C 2,H 13) 125.16 -0.000021 0.14 125.30 80. D(C 4,C 3,C 2,C 5) 5.07 -0.000033 0.12 5.19 81. D(C 4,C 3,C 2,C 1) -119.82 0.000017 0.14 -119.68 82. D(H 15,C 4,C 3,C 2) -0.76 0.000029 -0.07 -0.83 83. D(H 16,C 4,C 3,H 14) 0.74 0.000008 -0.01 0.72 84. D(H 16,C 4,C 3,C 2) 179.54 0.000017 -0.06 179.48 85. D(H 15,C 4,C 3,H 14) -179.56 0.000020 -0.03 -179.59 86. D(H 17,C 5,C 2,H 13) -63.72 -0.000011 0.07 -63.66 87. D(H 17,C 5,C 2,C 3) 54.92 -0.000024 0.10 55.02 88. D(H 17,C 5,C 2,C 1) 178.51 -0.000021 0.05 178.55 89. D(C 6,C 5,C 2,H 13) 59.97 0.000012 0.03 60.00 90. D(C 6,C 5,C 2,C 3) 178.62 -0.000001 0.06 178.67 91. D(C 6,C 5,C 2,C 1) -57.80 0.000003 0.01 -57.79 92. D(H 19,C 6,C 5,H 18) -57.96 -0.000018 0.02 -57.94 93. D(H 19,C 6,C 5,H 17) -173.22 0.000005 -0.02 -173.24 94. D(H 19,C 6,C 5,C 2) 63.82 -0.000040 0.01 63.82 95. D(C 7,C 6,C 5,H 18) 179.85 0.000013 0.00 179.85 96. D(C 7,C 6,C 5,H 17) 64.58 0.000035 -0.04 64.55 97. D(C 7,C 6,C 5,C 2) -58.38 -0.000010 -0.01 -58.39 98. D(C 8,C 7,C 6,C 5) -56.11 -0.000047 0.05 -56.05 99. D(H 21,C 7,C 6,H 20) -56.56 0.000034 0.06 -56.50 100. D(H 21,C 7,C 6,H 19) 58.43 -0.000028 0.07 58.50 101. D(H 21,C 7,C 6,C 5) -178.75 -0.000080 0.09 -178.66 102. D(C 8,C 7,C 6,H 20) 66.08 0.000067 0.03 66.11 103. D(C 8,C 7,C 6,H 19) -178.93 0.000006 0.03 -178.89 104. D(H 23,C 8,C 7,H 21) -171.34 -0.000045 0.42 -170.92 105. D(H 23,C 8,C 7,C 6) 66.39 -0.000037 0.45 66.84 106. D(C 9,C 8,C 7,H 22) 124.87 -0.000023 0.46 125.33 107. D(C 9,C 8,C 7,H 21) 9.25 -0.000048 0.45 9.70 108. D(C 9,C 8,C 7,C 6) -113.02 -0.000040 0.49 -112.53 109. D(H 25,C 9,C 8,H 23) 0.14 -0.000001 -0.01 0.13 110. D(H 25,C 9,C 8,C 7) 179.54 0.000002 -0.04 179.49 111. D(H 24,C 9,C 8,H 23) 179.87 0.000002 -0.02 179.85 112. D(H 24,C 9,C 8,C 7) -0.72 0.000005 -0.06 -0.78 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.786 %) Internal coordinates : 0.000 s ( 0.760 %) B/P matrices and projection : 0.002 s (40.749 %) Hessian update/contruction : 0.000 s (10.954 %) Making the step : 0.001 s (29.874 %) Converting the step to Cartesian: 0.000 s ( 2.804 %) Storing new data : 0.000 s ( 0.917 %) Checking convergence : 0.000 s ( 1.127 %) Final printing : 0.000 s (12.002 %) Total time : 0.004 s Time for energy+gradient : 9.993 s Time for complete geometry iter : 10.612 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.153527 2.069131 -0.281479 C -2.012187 0.911527 0.386659 C -1.178128 -0.268984 -0.063998 C -2.104571 -1.417910 -0.411571 C -2.134907 -2.636254 0.156333 C -0.102625 -0.624841 0.979356 C 0.864517 0.517627 1.319718 C 1.661102 1.095713 0.130947 C 2.462843 0.076751 -0.629832 C 3.805599 0.019237 -0.670213 H -2.786752 2.884308 0.102480 H -1.641488 2.244953 -1.243124 H -2.547140 0.767633 1.344436 H -0.676332 0.029286 -1.013829 H -2.832158 -1.185195 -1.210248 H -1.443627 -2.931533 0.961159 H -2.861341 -3.395278 -0.173171 H 0.464829 -1.509432 0.618618 H -0.607822 -0.950811 1.914837 H 0.298358 1.348724 1.792677 H 1.583212 0.153573 2.084805 H 2.337381 1.891962 0.507657 H 0.952424 1.599195 -0.565055 H 1.888435 -0.686071 -1.188263 H 4.428227 0.755928 -0.133815 H 4.335679 -0.759237 -1.241290 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.069575 3.910092 -0.531919 1 C 6.0000 0 12.011 -3.802483 1.722536 0.730679 2 C 6.0000 0 12.011 -2.226338 -0.508306 -0.120939 3 C 6.0000 0 12.011 -3.977063 -2.679462 -0.777756 4 C 6.0000 0 12.011 -4.034389 -4.981797 0.295427 5 C 6.0000 0 12.011 -0.193933 -1.180779 1.850714 6 C 6.0000 0 12.011 1.633701 0.978173 2.493907 7 C 6.0000 0 12.011 3.139029 2.070597 0.247453 8 C 6.0000 0 12.011 4.654098 0.145038 -1.190209 9 C 6.0000 0 12.011 7.191540 0.036352 -1.266519 10 H 1.0000 0 1.008 -5.266198 5.450552 0.193658 11 H 1.0000 0 1.008 -3.101962 4.242347 -2.349165 12 H 1.0000 0 1.008 -4.813397 1.450615 2.540615 13 H 1.0000 0 1.008 -1.278083 0.055342 -1.915859 14 H 1.0000 0 1.008 -5.352003 -2.239694 -2.287038 15 H 1.0000 0 1.008 -2.728060 -5.539795 1.816328 16 H 1.0000 0 1.008 -5.407150 -6.416146 -0.327246 17 H 1.0000 0 1.008 0.878399 -2.852414 1.169018 18 H 1.0000 0 1.008 -1.148616 -1.796773 3.618517 19 H 1.0000 0 1.008 0.563816 2.548719 3.387668 20 H 1.0000 0 1.008 2.991838 0.290210 3.939710 21 H 1.0000 0 1.008 4.417011 3.575291 0.959332 22 H 1.0000 0 1.008 1.799821 3.022040 -1.067800 23 H 1.0000 0 1.008 3.568624 -1.296487 -2.245491 24 H 1.0000 0 1.008 8.368135 1.428497 -0.252874 25 H 1.0000 0 1.008 8.193247 -1.434750 -2.345699 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344036417311 0.00000000 0.00000000 C 2 1 0 1.514051888113 125.55718435 0.00000000 C 3 2 1 1.516290295863 108.81074966 248.12587890 C 4 3 2 1.344542996893 127.12579724 240.31590492 C 3 2 1 1.540106282398 111.29742709 121.67434124 C 6 3 2 1.535071509243 114.72179773 302.21056592 C 7 6 3 1.543343741055 115.66890804 301.60753796 C 8 7 6 1.503280927025 114.27976458 303.94569496 C 9 8 7 1.344594269939 125.22509757 247.46536333 H 1 2 3 1.101322757009 121.64549424 179.37430830 H 1 2 3 1.103566111832 121.44046226 359.55369501 H 2 1 3 1.106443121275 119.43834290 180.91350661 H 3 2 1 1.114872984018 107.03366178 2.73447460 H 4 3 2 1.105180738636 114.10089496 59.12496537 H 5 4 3 1.101272860473 122.51201035 359.16991520 H 5 4 3 1.101089481497 120.87221829 179.48471689 H 6 3 2 1.111142154007 108.70180585 178.55488308 H 6 3 2 1.112027392783 108.68592494 63.88686701 H 7 6 3 1.111282025712 109.26797049 63.82366252 H 7 6 3 1.111042245035 108.44313860 179.35257709 H 8 7 6 1.110530399224 108.75942838 181.33764029 H 8 7 6 1.113614722308 108.80160239 66.32295113 H 9 8 7 1.106203992465 116.48476789 66.84327715 H 10 9 8 1.103676351922 121.34708060 359.22107476 H 10 9 8 1.101424260036 121.76348283 179.49490959 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539860742735 0.00000000 0.00000000 C 2 1 0 2.861143421079 125.55718435 0.00000000 C 3 2 1 2.865373398704 108.81074966 248.12587890 C 4 3 2 2.540818039409 127.12579724 240.31590492 C 3 2 1 2.910379090864 111.29742709 121.67434124 C 6 3 2 2.900864748454 114.72179773 302.21056592 C 7 6 3 2.916497001095 115.66890804 301.60753796 C 8 7 6 2.840789254424 114.27976458 303.94569496 C 9 8 7 2.540914931424 125.22509757 247.46536333 H 1 2 3 2.081198395801 121.64549424 179.37430830 H 1 2 3 2.085437722038 121.44046226 359.55369501 H 2 1 3 2.090874481972 119.43834290 180.91350661 H 3 2 1 2.106804613901 107.03366178 2.73447460 H 4 3 2 2.088488924507 114.10089496 59.12496537 H 5 4 3 2.081104105014 122.51201035 359.16991520 H 5 4 3 2.080757568970 120.87221829 179.48471689 H 6 3 2 2.099754366928 108.70180585 178.55488308 H 6 3 2 2.101427225778 108.68592494 63.88686701 H 7 6 3 2.100018686145 109.26797049 63.82366252 H 7 6 3 2.099565566332 108.44313860 179.35257709 H 8 7 6 2.098598317927 108.75942838 181.33764029 H 8 7 6 2.104426843865 108.80160239 66.32295113 H 9 8 7 2.090422594009 116.48476789 66.84327715 H 10 9 8 2.085646045617 121.34708060 359.22107476 H 10 9 8 2.081390208725 121.76348283 179.49490959 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5275 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12931 la=0 lb=0: 1789 shell pairs la=1 lb=0: 2004 shell pairs la=1 lb=1: 585 shell pairs la=2 lb=0: 544 shell pairs la=2 lb=1: 306 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.33 MB left = 4085.67 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.110465028276 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.009e-03 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 ... 111139 Total number of batches ... 1749 Average number of points per batch ... 63 Average number of grid points per atom ... 4275 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: 29.0 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 0.7 sec Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7951205096749732 0.00e+00 1.70e-04 2.27e-03 2.98e-04 0.6 *** Restarting incremental Fock matrix formation *** 2 -389.7951497473594031 -2.92e-05 9.74e-05 9.13e-04 2.93e-04 0.3 3 -389.7951531545751891 -3.41e-06 2.11e-05 1.56e-04 3.69e-05 0.2 4 -389.7951530021584290 1.52e-07 1.40e-05 1.32e-04 9.92e-05 0.2 5 -389.7951531912996757 -1.89e-07 6.42e-06 6.65e-05 8.82e-06 0.6 6 -389.7951531874245461 3.88e-09 3.31e-06 3.16e-05 1.30e-05 0.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79515319904141 Eh -10606.86536 eV Components: Nuclear Repulsion : 503.11046502827588 Eh 13690.33176 eV Electronic Energy : -892.90561822731729 Eh -24297.19712 eV One Electron Energy: -1521.50608067212170 Eh -41402.28531 eV Two Electron Energy: 628.60046244480441 Eh 17105.08819 eV Virial components: Potential Energy : -774.71933368739826 Eh -21081.18482 eV Kinetic Energy : 384.92418048835685 Eh 10474.31946 eV Virial Ratio : 2.01265436924359 DFT components: N(Alpha) : 37.999958692714 electrons N(Beta) : 37.999958692714 electrons N(Total) : 75.999917385428 electrons E(X) : -56.958754623290 Eh E(C) : -2.470611330805 Eh E(XC) : -59.429365954095 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.8751e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1606e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.3055e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3128e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3034e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3574e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 4 sec Finished LeanSCF after 4.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024461714 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.819614912886 ------------------------- -------------------- ************************************************************ * 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 ( 0.4 sec) XC gradient ... done ( 1.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000405993 0.000533405 -0.000156154 2 C : -0.000432920 0.000300437 0.000029458 3 C : -0.000251257 -0.000086363 -0.000078513 4 C : -0.000304899 -0.000357296 -0.000186887 5 C : -0.000219767 -0.000510017 -0.000028877 6 C : 0.000050893 -0.000227381 0.000316464 7 C : 0.000235082 0.000113255 0.000425903 8 C : 0.000355256 0.000268843 0.000002737 9 C : 0.000428549 -0.000002913 -0.000233487 10 C : 0.000427921 -0.000056065 -0.000176707 11 H : -0.000060770 0.000091065 -0.000008874 12 H : -0.000094623 0.000134151 -0.000068658 13 H : -0.000119866 0.000090753 0.000046985 14 H : -0.000094955 -0.000013884 -0.000067241 15 H : -0.000077949 -0.000088673 -0.000068050 16 H : -0.000056610 -0.000133870 0.000008463 17 H : -0.000044738 -0.000082950 -0.000009706 18 H : 0.000028116 -0.000084929 0.000063473 19 H : 0.000017911 -0.000044307 0.000117874 20 H : 0.000071592 0.000046894 0.000124003 21 H : 0.000039936 0.000010794 0.000124323 22 H : 0.000069656 0.000069823 0.000010791 23 H : 0.000129074 0.000090806 -0.000033458 24 H : 0.000152264 -0.000026068 -0.000099167 25 H : 0.000090526 -0.000009986 -0.000025893 26 H : 0.000067572 -0.000025524 -0.000028802 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 ... 0.0016539623 RMS gradient ... 0.0001872744 MAX gradient ... 0.0005334052 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000049924 -0.000033269 -0.000053433 2 C : -0.000039564 -0.000084583 0.000168805 3 C : 0.000117372 0.000018900 -0.000028695 4 C : -0.000115786 0.000118531 -0.000129358 5 C : 0.000063190 0.000040072 0.000021001 6 C : -0.000053661 0.000013265 -0.000022319 7 C : 0.000156357 -0.000114606 -0.000158499 8 C : -0.000027995 0.000050350 0.000076533 9 C : -0.000081742 -0.000080528 -0.000037458 10 C : -0.000123098 0.000081377 0.000026329 11 H : -0.000000542 0.000016841 -0.000001516 12 H : -0.000012314 0.000057417 0.000000076 13 H : -0.000018143 0.000053842 -0.000000761 14 H : -0.000002237 -0.000023164 -0.000004866 15 H : -0.000018564 -0.000031373 0.000006057 16 H : -0.000027165 -0.000048068 0.000012299 17 H : -0.000003255 -0.000032224 0.000016672 18 H : 0.000024552 -0.000004156 0.000026483 19 H : -0.000022165 0.000012513 -0.000007833 20 H : 0.000001312 0.000002873 0.000034777 21 H : -0.000040125 0.000056078 0.000069596 22 H : -0.000029684 -0.000001200 0.000031214 23 H : 0.000023690 0.000010635 -0.000021160 24 H : 0.000024180 -0.000029973 0.000003863 25 H : 0.000093945 -0.000049379 -0.000032401 26 H : 0.000061518 -0.000000173 0.000004594 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0002023363 0.0000043718 -0.0006965955 Norm of the Cartesian gradient ... 0.0005178728 RMS gradient ... 0.0000586375 MAX gradient ... 0.0001688052 ------- TIMINGS ------- Total SCF gradient time .... 2.144 sec Densities .... 0.002 sec ( 0.1%) One electron gradient .... 0.146 sec ( 6.8%) RI-J Coulomb gradient .... 0.413 sec ( 19.3%) XC gradient .... 1.518 sec ( 70.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.819614913 Eh Current gradient norm .... 0.000517873 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 .... 0.999881942 Lowest eigenvalues of augmented Hessian: -0.000001453 0.002845281 0.011154303 0.012557762 0.013653585 Length of the computed step .... 0.015367421 The final length of the internal step .... 0.015367421 Converting the step to Cartesian space: Initial RMS(Int)= 0.0014520848 Transforming coordinates: Iter 0: RMS(Cart)= 0.0037465760 RMS(Int)= 0.0014520073 done Storing new coordinates .... done The predicted energy change is .... -0.000000727 Previously predicted energy change .... -0.000001281 Actually observed energy change .... -0.000001809 Ratio of predicted to observed change .... 1.412436687 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000018088 0.0000050000 YES RMS gradient 0.0000361846 0.0001000000 YES MAX gradient 0.0001151010 0.0003000000 YES RMS step 0.0014520848 0.0020000000 YES MAX step 0.0068628761 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.04 Max(Dihed) 0.39 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) 1.3440 0.000052 -0.0000 1.3440 2. B(C 2,C 1) 1.5141 0.000041 0.0000 1.5141 3. B(C 3,C 2) 1.5163 0.000044 0.0001 1.5164 4. B(C 4,C 3) 1.3445 0.000072 0.0000 1.3446 5. B(C 5,C 2) 1.5401 -0.000003 0.0001 1.5402 6. B(C 6,C 5) 1.5351 0.000008 0.0001 1.5351 7. B(C 7,C 6) 1.5433 -0.000066 0.0003 1.5436 8. B(C 8,C 7) 1.5033 0.000039 0.0000 1.5033 9. B(C 9,C 8) 1.3446 0.000030 0.0000 1.3446 10. B(H 10,C 0) 1.1013 0.000010 -0.0000 1.1013 11. B(H 11,C 0) 1.1036 0.000003 0.0000 1.1036 12. B(H 12,C 1) 1.1064 0.000001 0.0000 1.1065 13. B(H 13,C 2) 1.1149 -0.000004 -0.0000 1.1149 14. B(H 14,C 3) 1.1052 -0.000003 0.0000 1.1052 15. B(H 15,C 4) 1.1013 0.000011 0.0000 1.1013 16. B(H 16,C 4) 1.1011 0.000018 -0.0000 1.1011 17. B(H 17,C 5) 1.1111 0.000007 -0.0000 1.1111 18. B(H 18,C 5) 1.1120 -0.000000 -0.0000 1.1120 19. B(H 19,C 6) 1.1113 0.000019 -0.0001 1.1112 20. B(H 20,C 6) 1.1110 0.000001 0.0000 1.1110 21. B(H 21,C 7) 1.1105 -0.000008 0.0000 1.1105 22. B(H 22,C 7) 1.1136 0.000007 -0.0001 1.1136 23. B(H 23,C 8) 1.1062 0.000003 0.0000 1.1062 24. B(H 24,C 9) 1.1037 0.000009 -0.0000 1.1037 25. B(H 25,C 9) 1.1014 0.000023 -0.0000 1.1014 26. A(H 10,C 0,H 11) 116.91 -0.000045 0.01 116.93 27. A(C 1,C 0,H 11) 121.44 0.000069 -0.02 121.42 28. A(C 1,C 0,H 10) 121.65 -0.000025 0.00 121.65 29. A(C 0,C 1,H 12) 119.44 -0.000025 0.00 119.44 30. A(C 0,C 1,C 2) 125.56 -0.000064 0.02 125.57 31. A(C 2,C 1,H 12) 115.00 0.000089 -0.02 114.98 32. A(C 1,C 2,H 13) 107.03 0.000034 -0.01 107.02 33. A(C 1,C 2,C 3) 108.81 -0.000011 -0.01 108.80 34. A(C 3,C 2,C 5) 114.01 0.000037 -0.01 114.00 35. A(C 5,C 2,H 13) 108.95 0.000008 0.00 108.95 36. A(C 1,C 2,C 5) 111.30 -0.000047 0.02 111.32 37. A(C 3,C 2,H 13) 106.41 -0.000019 0.01 106.42 38. A(C 2,C 3,C 4) 127.13 -0.000112 0.02 127.14 39. A(C 4,C 3,H 14) 118.76 0.000012 0.00 118.76 40. A(C 2,C 3,H 14) 114.10 0.000100 -0.02 114.08 41. A(H 15,C 4,H 16) 116.62 -0.000066 0.02 116.63 42. A(C 3,C 4,H 16) 120.87 0.000017 -0.00 120.87 43. A(C 3,C 4,H 15) 122.51 0.000048 -0.01 122.50 44. A(H 17,C 5,H 18) 105.77 0.000010 0.02 105.79 45. A(C 6,C 5,H 18) 108.53 0.000003 0.00 108.54 46. A(C 2,C 5,H 18) 108.69 -0.000019 0.01 108.70 47. A(C 6,C 5,H 17) 110.04 -0.000018 -0.01 110.03 48. A(C 2,C 5,C 6) 114.72 -0.000031 -0.00 114.72 49. A(C 2,C 5,H 17) 108.70 0.000057 -0.02 108.69 50. A(C 5,C 6,H 20) 108.44 0.000008 -0.02 108.42 51. A(C 7,C 6,H 19) 108.10 -0.000002 0.02 108.12 52. A(C 5,C 6,H 19) 109.27 -0.000048 0.02 109.29 53. A(C 5,C 6,C 7) 115.67 0.000035 -0.02 115.65 54. A(H 19,C 6,H 20) 106.35 -0.000084 0.04 106.39 55. A(C 7,C 6,H 20) 108.62 0.000081 -0.04 108.58 56. A(H 21,C 7,H 22) 105.98 -0.000006 0.01 105.99 57. A(C 8,C 7,H 22) 109.24 -0.000024 0.02 109.26 58. A(C 6,C 7,H 22) 108.80 0.000028 -0.00 108.80 59. A(C 8,C 7,H 21) 109.44 0.000032 -0.02 109.42 60. A(C 6,C 7,H 21) 108.76 -0.000020 -0.00 108.76 61. A(C 6,C 7,C 8) 114.28 -0.000009 -0.00 114.28 62. A(C 9,C 8,H 23) 118.29 -0.000017 0.01 118.30 63. A(C 7,C 8,H 23) 116.48 0.000050 -0.00 116.48 64. A(C 7,C 8,C 9) 125.23 -0.000032 -0.01 125.22 65. A(H 24,C 9,H 25) 116.89 -0.000115 0.04 116.92 66. A(C 8,C 9,H 25) 121.76 0.000009 -0.01 121.75 67. A(C 8,C 9,H 24) 121.35 0.000106 -0.03 121.32 68. D(C 2,C 1,C 0,H 10) 179.37 -0.000004 0.00 179.38 69. D(H 12,C 1,C 0,H 11) -179.53 -0.000003 0.01 -179.53 70. D(H 12,C 1,C 0,H 10) 0.29 -0.000002 0.00 0.29 71. D(C 2,C 1,C 0,H 11) -0.45 -0.000006 0.01 -0.44 72. D(C 3,C 2,C 1,H 12) 67.25 0.000003 -0.01 67.24 73. D(C 5,C 2,C 1,C 0) 121.67 -0.000000 0.00 121.68 74. D(C 3,C 2,C 1,C 0) -111.87 0.000006 -0.01 -111.88 75. D(H 13,C 2,C 1,C 0) 2.73 -0.000004 -0.00 2.73 76. D(C 5,C 2,C 1,H 12) -59.20 -0.000004 0.00 -59.20 77. D(H 14,C 3,C 2,C 5) -176.00 -0.000022 0.05 -175.95 78. D(H 14,C 3,C 2,C 1) 59.12 0.000022 0.05 59.17 79. D(C 4,C 3,C 2,H 13) 125.30 -0.000004 0.09 125.39 80. D(C 4,C 3,C 2,C 5) 5.19 -0.000023 0.08 5.27 81. D(C 4,C 3,C 2,C 1) -119.68 0.000020 0.08 -119.61 82. D(H 15,C 4,C 3,C 2) -0.83 0.000009 -0.05 -0.88 83. D(H 16,C 4,C 3,H 14) 0.72 -0.000001 -0.00 0.72 84. D(H 16,C 4,C 3,C 2) 179.48 0.000002 -0.03 179.45 85. D(H 15,C 4,C 3,H 14) -179.59 0.000006 -0.02 -179.61 86. D(H 17,C 5,C 2,H 13) -63.66 0.000003 0.05 -63.61 87. D(H 17,C 5,C 2,C 3) 55.02 0.000008 0.06 55.07 88. D(H 17,C 5,C 2,C 1) 178.55 -0.000015 0.05 178.60 89. D(C 6,C 5,C 2,H 13) 60.00 0.000002 0.02 60.02 90. D(C 6,C 5,C 2,C 3) 178.67 0.000008 0.03 178.70 91. D(C 6,C 5,C 2,C 1) -57.79 -0.000016 0.02 -57.77 92. D(H 19,C 6,C 5,H 18) -57.94 0.000006 0.02 -57.92 93. D(H 19,C 6,C 5,H 17) -173.24 0.000003 -0.00 -173.24 94. D(H 19,C 6,C 5,C 2) 63.82 -0.000036 0.03 63.85 95. D(C 7,C 6,C 5,H 18) 179.85 0.000022 -0.01 179.83 96. D(C 7,C 6,C 5,H 17) 64.54 0.000018 -0.04 64.51 97. D(C 7,C 6,C 5,C 2) -58.39 -0.000021 -0.00 -58.40 98. D(C 8,C 7,C 6,C 5) -56.05 -0.000041 0.07 -55.98 99. D(H 21,C 7,C 6,H 20) -56.50 0.000037 0.03 -56.47 100. D(H 21,C 7,C 6,H 19) 58.50 -0.000020 0.07 58.57 101. D(H 21,C 7,C 6,C 5) -178.66 -0.000060 0.10 -178.56 102. D(C 8,C 7,C 6,H 20) 66.11 0.000057 0.00 66.11 103. D(C 8,C 7,C 6,H 19) -178.89 -0.000001 0.04 -178.85 104. D(H 23,C 8,C 7,H 21) -170.92 -0.000025 0.35 -170.57 105. D(H 23,C 8,C 7,C 6) 66.84 -0.000016 0.37 67.21 106. D(C 9,C 8,C 7,H 22) 125.33 -0.000027 0.38 125.71 107. D(C 9,C 8,C 7,H 21) 9.70 -0.000024 0.37 10.07 108. D(C 9,C 8,C 7,C 6) -112.53 -0.000015 0.39 -112.14 109. D(H 25,C 9,C 8,H 23) 0.13 -0.000001 -0.00 0.12 110. D(H 25,C 9,C 8,C 7) 179.49 -0.000002 -0.03 179.47 111. D(H 24,C 9,C 8,H 23) 179.85 -0.000002 -0.01 179.85 112. D(H 24,C 9,C 8,C 7) -0.78 -0.000002 -0.03 -0.81 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.801 %) Internal coordinates : 0.000 s ( 0.925 %) B/P matrices and projection : 0.001 s (38.748 %) Hessian update/contruction : 0.000 s (10.419 %) Making the step : 0.001 s (31.289 %) Converting the step to Cartesian: 0.000 s ( 2.713 %) Storing new data : 0.000 s ( 1.079 %) Checking convergence : 0.000 s ( 1.017 %) Final printing : 0.000 s (12.978 %) Total time : 0.003 s Time for energy+gradient : 9.455 s Time for complete geometry iter : 10.185 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.154511 2.068703 -0.281449 C -2.012182 0.911105 0.386464 C -1.177482 -0.268959 -0.064238 C -2.103588 -1.418435 -0.411348 C -2.134482 -2.636356 0.157465 C -0.101459 -0.624516 0.978774 C 0.864967 0.518586 1.319281 C 1.660821 1.097410 0.130041 C 2.461593 0.078669 -0.632134 C 3.804302 0.016327 -0.667588 H -2.788170 2.883414 0.102744 H -1.642769 2.244705 -1.243239 H -2.546816 0.766640 1.344361 H -0.676132 0.029701 -1.014161 H -2.830848 -1.186089 -1.210467 H -1.443215 -2.931100 0.962517 H -2.861101 -3.395314 -0.171730 H 0.466656 -1.508281 0.617076 H -0.606031 -0.951333 1.914269 H 0.298837 1.349115 1.793124 H 1.584785 0.154033 2.083080 H 2.338047 1.892810 0.506893 H 0.951749 1.601957 -0.564705 H 1.886353 -0.679764 -1.195706 H 4.427139 0.748915 -0.125850 H 4.333541 -0.761944 -1.239681 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.071436 3.909282 -0.531861 1 C 6.0000 0 12.011 -3.802472 1.721739 0.730311 2 C 6.0000 0 12.011 -2.225119 -0.508259 -0.121393 3 C 6.0000 0 12.011 -3.975206 -2.680454 -0.777336 4 C 6.0000 0 12.011 -4.033587 -4.981991 0.297567 5 C 6.0000 0 12.011 -0.191730 -1.180164 1.849615 6 C 6.0000 0 12.011 1.634551 0.979985 2.493079 7 C 6.0000 0 12.011 3.138496 2.073804 0.245742 8 C 6.0000 0 12.011 4.651737 0.148662 -1.194560 9 C 6.0000 0 12.011 7.189089 0.030853 -1.261558 10 H 1.0000 0 1.008 -5.268878 5.448864 0.194158 11 H 1.0000 0 1.008 -3.104384 4.241877 -2.349382 12 H 1.0000 0 1.008 -4.812784 1.448740 2.540473 13 H 1.0000 0 1.008 -1.277704 0.056127 -1.916486 14 H 1.0000 0 1.008 -5.349527 -2.241383 -2.287452 15 H 1.0000 0 1.008 -2.727281 -5.538976 1.818893 16 H 1.0000 0 1.008 -5.406698 -6.416214 -0.324523 17 H 1.0000 0 1.008 0.881851 -2.850238 1.166104 18 H 1.0000 0 1.008 -1.145232 -1.797758 3.617445 19 H 1.0000 0 1.008 0.564720 2.549458 3.388514 20 H 1.0000 0 1.008 2.994809 0.291080 3.936450 21 H 1.0000 0 1.008 4.418269 3.576893 0.957888 22 H 1.0000 0 1.008 1.798545 3.027260 -1.067138 23 H 1.0000 0 1.008 3.564691 -1.284568 -2.259558 24 H 1.0000 0 1.008 8.366080 1.415244 -0.237823 25 H 1.0000 0 1.008 8.189205 -1.439865 -2.342658 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344022936376 0.00000000 0.00000000 C 2 1 0 1.514070008055 125.57314712 0.00000000 C 3 2 1 1.516394435742 108.79947515 248.11647994 C 4 3 2 1.344557545533 127.14484595 240.39288938 C 3 2 1 1.540169240963 111.31511761 121.67574563 C 6 3 2 1.535123846905 114.71674961 302.22985344 C 7 6 3 1.543603358846 115.65269158 301.60421376 C 8 7 6 1.503323478797 114.27565720 304.01716230 C 9 8 7 1.344622662587 125.21853973 247.85862017 H 1 2 3 1.101309336060 121.64970101 179.37700327 H 1 2 3 1.103583898215 121.42317445 359.56030420 H 2 1 3 1.106467035641 119.43973245 180.91440519 H 3 2 1 1.114855501923 107.02328884 2.73120377 H 4 3 2 1.105207055177 114.08098079 59.17408845 H 5 4 3 1.101286607680 122.49726514 359.11975810 H 5 4 3 1.101073238542 120.86722408 179.45129488 H 6 3 2 1.111135130923 108.68588296 178.60204679 H 6 3 2 1.112003913340 108.69641207 63.91345875 H 7 6 3 1.111220035297 109.29260429 63.85096776 H 7 6 3 1.111046879389 108.42262132 179.42626599 H 8 7 6 1.110546843347 108.75627164 181.43959652 H 8 7 6 1.113563293980 108.80013944 66.41855165 H 9 8 7 1.106225336605 116.48142567 67.21289696 H 10 9 8 1.103671663060 121.31958583 359.18918741 H 10 9 8 1.101403262277 121.75486595 179.46848315 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539835267460 0.00000000 0.00000000 C 2 1 0 2.861177662807 125.57314712 0.00000000 C 3 2 1 2.865570194555 108.79947515 248.11647994 C 4 3 2 2.540845532355 127.14484595 240.39288938 C 3 2 1 2.910498065309 111.31511761 121.67574563 C 6 3 2 2.900963652301 114.71674961 302.22985344 C 7 6 3 2.916987607620 115.65269158 301.60421376 C 8 7 6 2.840869665621 114.27565720 304.01716230 C 9 8 7 2.540968585754 125.21853973 247.85862017 H 1 2 3 2.081173033884 121.64970101 179.37700327 H 1 2 3 2.085471333431 121.42317445 359.56030420 H 2 1 3 2.090919673574 119.43973245 180.91440519 H 3 2 1 2.106771577530 107.02328884 2.73120377 H 4 3 2 2.088538655563 114.08098079 59.17408845 H 5 4 3 2.081130083470 122.49726514 359.11975810 H 5 4 3 2.080726874235 120.86722408 179.45129488 H 6 3 2 2.099741095223 108.68588296 178.60204679 H 6 3 2 2.101382856062 108.69641207 63.91345875 H 7 6 3 2.099901541238 109.29260429 63.85096776 H 7 6 3 2.099574323993 108.42262132 179.42626599 H 8 7 6 2.098629392817 108.75627164 181.43959652 H 8 7 6 2.104329658410 108.80013944 66.41855165 H 9 8 7 2.090462928589 116.48142567 67.21289696 H 10 9 8 2.085637184952 121.31958583 359.18918741 H 10 9 8 2.081350528710 121.75486595 179.46848315 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5277 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12930 la=0 lb=0: 1789 shell pairs la=1 lb=0: 2005 shell pairs la=1 lb=1: 586 shell pairs la=2 lb=0: 544 shell pairs la=2 lb=1: 306 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.33 MB left = 4085.67 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.125436048943 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.009e-03 Time for diagonalization ... 0.005 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 ... 0.008 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 ... 111140 Total number of batches ... 1749 Average number of points per batch ... 63 Average number of grid points per atom ... 4275 Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.0 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 0.7 sec Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7951295277898680 0.00e+00 1.41e-04 1.73e-03 2.44e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -389.7951495152882444 -2.00e-05 8.00e-05 7.16e-04 2.40e-04 0.2 3 -389.7951518252342566 -2.31e-06 1.95e-05 1.62e-04 4.74e-05 0.1 4 -389.7951516684768194 1.57e-07 1.37e-05 1.20e-04 1.31e-04 0.1 5 -389.7951518552049492 -1.87e-07 4.39e-06 5.37e-05 7.01e-06 0.2 6 -389.7951518523099139 2.90e-09 2.05e-06 1.88e-05 5.07e-06 0.5 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79515186100900 Eh -10606.86532 eV Components: Nuclear Repulsion : 503.12543604894302 Eh 13690.73914 eV Electronic Energy : -892.92058790995202 Eh -24297.60446 eV One Electron Energy: -1521.53638397730310 Eh -41403.10990 eV Two Electron Energy: 628.61579606735108 Eh 17105.50544 eV Virial components: Potential Energy : -774.71851585331342 Eh -21081.16256 eV Kinetic Energy : 384.92336399230436 Eh 10474.29724 eV Virial Ratio : 2.01265651380102 DFT components: N(Alpha) : 37.999958881218 electrons N(Beta) : 37.999958881218 electrons N(Total) : 75.999917762435 electrons E(X) : -56.958559320117 Eh E(C) : -2.470590665052 Eh E(XC) : -59.429149985169 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.8950e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8808e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0513e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7443e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.0702e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.5926e-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: 14.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024463966 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.819615827233 ------------------------- -------------------- ************************************************************ * 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 ( 0.3 sec) XC gradient ... done ( 1.7 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000406334 0.000533211 -0.000156021 2 C : -0.000433157 0.000300274 0.000029485 3 C : -0.000251297 -0.000086542 -0.000078430 4 C : -0.000304787 -0.000357473 -0.000186737 5 C : -0.000219749 -0.000510086 -0.000028590 6 C : 0.000050889 -0.000227437 0.000316527 7 C : 0.000234995 0.000113517 0.000425972 8 C : 0.000355244 0.000269329 0.000002544 9 C : 0.000428529 -0.000002376 -0.000234123 10 C : 0.000428654 -0.000056577 -0.000176529 11 H : -0.000060811 0.000091015 -0.000008847 12 H : -0.000094729 0.000134105 -0.000068602 13 H : -0.000119891 0.000090720 0.000046987 14 H : -0.000094930 -0.000013923 -0.000067181 15 H : -0.000077920 -0.000088728 -0.000068040 16 H : -0.000056585 -0.000133875 0.000008538 17 H : -0.000044731 -0.000082953 -0.000009653 18 H : 0.000028103 -0.000084901 0.000063444 19 H : 0.000017976 -0.000044368 0.000117854 20 H : 0.000071570 0.000046975 0.000124083 21 H : 0.000039788 0.000010851 0.000124313 22 H : 0.000069587 0.000069906 0.000010702 23 H : 0.000129025 0.000091047 -0.000033486 24 H : 0.000152137 -0.000025879 -0.000099596 25 H : 0.000090765 -0.000010160 -0.000025830 26 H : 0.000067663 -0.000025672 -0.000028784 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 ... 0.0016544584 RMS gradient ... 0.0001873305 MAX gradient ... 0.0005332111 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000013307 -0.000000729 -0.000012949 2 C : -0.000027511 -0.000038583 0.000075171 3 C : 0.000133519 0.000075647 -0.000039384 4 C : -0.000086360 0.000045200 -0.000084519 5 C : 0.000002832 -0.000018599 0.000029369 6 C : -0.000036325 -0.000087893 0.000028473 7 C : 0.000021600 -0.000005432 -0.000024215 8 C : -0.000007053 0.000026759 0.000008623 9 C : -0.000032369 -0.000057159 -0.000038271 10 C : -0.000029989 0.000051271 0.000027049 11 H : 0.000000462 0.000014616 0.000002620 12 H : -0.000000167 0.000032933 -0.000008546 13 H : -0.000017164 0.000035902 0.000004838 14 H : -0.000010570 0.000000768 0.000005832 15 H : -0.000012502 -0.000013260 -0.000008433 16 H : -0.000001423 -0.000030798 0.000006378 17 H : -0.000011213 -0.000015467 0.000012000 18 H : 0.000024646 0.000007458 0.000001687 19 H : -0.000014469 0.000018809 -0.000009172 20 H : 0.000007314 -0.000012341 0.000019074 21 H : -0.000007661 0.000017496 0.000025918 22 H : -0.000000593 -0.000004202 0.000003835 23 H : 0.000013706 0.000012700 0.000000817 24 H : -0.000000864 -0.000017772 -0.000007113 25 H : 0.000050946 -0.000027596 -0.000014551 26 H : 0.000027901 -0.000009729 -0.000004533 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001991157 0.0000232135 -0.0007089030 Norm of the Cartesian gradient ... 0.0002935767 RMS gradient ... 0.0000332410 MAX gradient ... 0.0001335193 ------- TIMINGS ------- Total SCF gradient time .... 2.191 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.109 sec ( 5.0%) RI-J Coulomb gradient .... 0.273 sec ( 12.5%) XC gradient .... 1.663 sec ( 75.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.819615827 Eh Current gradient norm .... 0.000293577 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 .... 0.999986187 Lowest eigenvalues of augmented Hessian: -0.000000323 0.002636204 0.011227504 0.012590425 0.013543707 Length of the computed step .... 0.005256126 The final length of the internal step .... 0.005256126 Converting the step to Cartesian space: Initial RMS(Int)= 0.0004966572 Transforming coordinates: Iter 0: RMS(Cart)= 0.0014275714 RMS(Int)= 0.0004966512 done Storing new coordinates .... done The predicted energy change is .... -0.000000161 Previously predicted energy change .... -0.000000727 Actually observed energy change .... -0.000000914 Ratio of predicted to observed change .... 1.258059159 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000009143 0.0000050000 YES RMS gradient 0.0000238411 0.0001000000 YES MAX gradient 0.0001029346 0.0003000000 YES RMS step 0.0004966572 0.0020000000 YES MAX step 0.0023987450 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.02 Max(Dihed) 0.14 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) 1.3440 0.000042 -0.0000 1.3440 2. B(C 2,C 1) 1.5141 0.000058 -0.0001 1.5140 3. B(C 3,C 2) 1.5164 0.000103 -0.0001 1.5163 4. B(C 4,C 3) 1.3446 0.000094 -0.0001 1.3445 5. B(C 5,C 2) 1.5402 0.000028 -0.0000 1.5401 6. B(C 6,C 5) 1.5351 0.000035 -0.0000 1.5351 7. B(C 7,C 6) 1.5436 0.000031 0.0000 1.5436 8. B(C 8,C 7) 1.5033 0.000049 -0.0000 1.5033 9. B(C 9,C 8) 1.3446 0.000047 -0.0000 1.3446 10. B(H 10,C 0) 1.1013 0.000009 -0.0000 1.1013 11. B(H 11,C 0) 1.1036 0.000013 -0.0000 1.1036 12. B(H 12,C 1) 1.1065 0.000008 0.0000 1.1065 13. B(H 13,C 2) 1.1149 -0.000010 0.0000 1.1149 14. B(H 14,C 3) 1.1052 0.000008 0.0000 1.1052 15. B(H 15,C 4) 1.1013 0.000019 -0.0000 1.1013 16. B(H 16,C 4) 1.1011 0.000013 -0.0000 1.1011 17. B(H 17,C 5) 1.1111 0.000006 -0.0000 1.1111 18. B(H 18,C 5) 1.1120 -0.000007 0.0000 1.1120 19. B(H 19,C 6) 1.1112 -0.000002 -0.0000 1.1112 20. B(H 20,C 6) 1.1110 0.000005 -0.0000 1.1110 21. B(H 21,C 7) 1.1105 -0.000001 0.0000 1.1106 22. B(H 22,C 7) 1.1136 0.000000 -0.0000 1.1136 23. B(H 23,C 8) 1.1062 0.000013 -0.0000 1.1062 24. B(H 24,C 9) 1.1037 0.000008 -0.0000 1.1037 25. B(H 25,C 9) 1.1014 0.000018 -0.0000 1.1014 26. A(H 10,C 0,H 11) 116.93 -0.000023 0.01 116.94 27. A(C 1,C 0,H 11) 121.42 0.000035 -0.01 121.41 28. A(C 1,C 0,H 10) 121.65 -0.000012 0.00 121.65 29. A(C 0,C 1,H 12) 119.44 -0.000032 0.01 119.45 30. A(C 0,C 1,C 2) 125.57 -0.000012 0.01 125.58 31. A(C 2,C 1,H 12) 114.98 0.000045 -0.01 114.97 32. A(C 1,C 2,H 13) 107.02 0.000006 -0.01 107.02 33. A(C 1,C 2,C 3) 108.80 -0.000021 0.01 108.81 34. A(C 3,C 2,C 5) 114.00 0.000001 0.00 114.00 35. A(C 5,C 2,H 13) 108.95 0.000008 -0.01 108.94 36. A(C 1,C 2,C 5) 111.32 0.000001 0.01 111.32 37. A(C 3,C 2,H 13) 106.42 0.000006 -0.00 106.42 38. A(C 2,C 3,C 4) 127.14 -0.000044 0.01 127.16 39. A(C 4,C 3,H 14) 118.76 -0.000001 0.00 118.76 40. A(C 2,C 3,H 14) 114.08 0.000045 -0.01 114.07 41. A(H 15,C 4,H 16) 116.63 -0.000035 0.01 116.65 42. A(C 3,C 4,H 16) 120.87 0.000012 -0.00 120.86 43. A(C 3,C 4,H 15) 122.50 0.000023 -0.01 122.49 44. A(H 17,C 5,H 18) 105.79 0.000017 -0.00 105.79 45. A(C 6,C 5,H 18) 108.54 -0.000000 0.00 108.54 46. A(C 2,C 5,H 18) 108.70 -0.000004 0.01 108.70 47. A(C 6,C 5,H 17) 110.03 -0.000011 0.00 110.04 48. A(C 2,C 5,C 6) 114.72 -0.000036 0.01 114.72 49. A(C 2,C 5,H 17) 108.69 0.000038 -0.01 108.67 50. A(C 5,C 6,H 20) 108.42 0.000004 -0.01 108.41 51. A(C 7,C 6,H 19) 108.12 0.000004 0.01 108.12 52. A(C 5,C 6,H 19) 109.29 -0.000019 0.01 109.30 53. A(C 5,C 6,C 7) 115.65 0.000016 -0.01 115.64 54. A(H 19,C 6,H 20) 106.39 -0.000030 0.02 106.41 55. A(C 7,C 6,H 20) 108.58 0.000021 -0.02 108.57 56. A(H 21,C 7,H 22) 105.99 -0.000013 0.01 106.00 57. A(C 8,C 7,H 22) 109.26 0.000000 0.01 109.27 58. A(C 6,C 7,H 22) 108.80 -0.000000 -0.00 108.80 59. A(C 8,C 7,H 21) 109.42 -0.000008 -0.00 109.42 60. A(C 6,C 7,H 21) 108.76 -0.000011 0.00 108.76 61. A(C 6,C 7,C 8) 114.28 0.000030 -0.01 114.27 62. A(C 9,C 8,H 23) 118.30 0.000004 0.00 118.30 63. A(C 7,C 8,H 23) 116.48 0.000023 -0.01 116.48 64. A(C 7,C 8,C 9) 125.22 -0.000027 0.00 125.22 65. A(H 24,C 9,H 25) 116.92 -0.000055 0.02 116.95 66. A(C 8,C 9,H 25) 121.75 -0.000004 -0.00 121.75 67. A(C 8,C 9,H 24) 121.32 0.000059 -0.02 121.30 68. D(C 2,C 1,C 0,H 10) 179.38 -0.000003 0.00 179.38 69. D(H 12,C 1,C 0,H 11) -179.53 0.000000 0.00 -179.52 70. D(H 12,C 1,C 0,H 10) 0.29 0.000000 -0.00 0.29 71. D(C 2,C 1,C 0,H 11) -0.44 -0.000003 0.01 -0.43 72. D(C 3,C 2,C 1,H 12) 67.24 -0.000008 0.00 67.24 73. D(C 5,C 2,C 1,C 0) 121.68 0.000010 -0.01 121.67 74. D(C 3,C 2,C 1,C 0) -111.88 -0.000004 -0.00 -111.88 75. D(H 13,C 2,C 1,C 0) 2.73 -0.000004 -0.00 2.73 76. D(C 5,C 2,C 1,H 12) -59.20 0.000006 -0.00 -59.21 77. D(H 14,C 3,C 2,C 5) -175.95 -0.000008 0.01 -175.94 78. D(H 14,C 3,C 2,C 1) 59.17 0.000007 -0.00 59.17 79. D(C 4,C 3,C 2,H 13) 125.39 0.000009 0.00 125.39 80. D(C 4,C 3,C 2,C 5) 5.27 -0.000005 0.01 5.28 81. D(C 4,C 3,C 2,C 1) -119.61 0.000009 -0.00 -119.61 82. D(H 15,C 4,C 3,C 2) -0.88 -0.000007 -0.00 -0.88 83. D(H 16,C 4,C 3,H 14) 0.72 -0.000005 0.00 0.72 84. D(H 16,C 4,C 3,C 2) 179.45 -0.000007 0.00 179.45 85. D(H 15,C 4,C 3,H 14) -179.61 -0.000005 -0.00 -179.61 86. D(H 17,C 5,C 2,H 13) -63.61 0.000007 -0.00 -63.61 87. D(H 17,C 5,C 2,C 3) 55.07 0.000021 -0.01 55.07 88. D(H 17,C 5,C 2,C 1) 178.60 -0.000006 0.01 178.61 89. D(C 6,C 5,C 2,H 13) 60.02 -0.000003 -0.00 60.01 90. D(C 6,C 5,C 2,C 3) 178.70 0.000010 -0.01 178.69 91. D(C 6,C 5,C 2,C 1) -57.77 -0.000016 0.00 -57.77 92. D(H 19,C 6,C 5,H 18) -57.92 0.000016 -0.01 -57.93 93. D(H 19,C 6,C 5,H 17) -173.24 0.000002 -0.00 -173.25 94. D(H 19,C 6,C 5,C 2) 63.85 -0.000013 0.01 63.86 95. D(C 7,C 6,C 5,H 18) 179.83 0.000014 -0.02 179.82 96. D(C 7,C 6,C 5,H 17) 64.51 0.000000 -0.02 64.49 97. D(C 7,C 6,C 5,C 2) -58.40 -0.000015 -0.00 -58.40 98. D(C 8,C 7,C 6,C 5) -55.98 -0.000014 0.03 -55.96 99. D(H 21,C 7,C 6,H 20) -56.47 0.000017 0.00 -56.47 100. D(H 21,C 7,C 6,H 19) 58.57 -0.000006 0.02 58.59 101. D(H 21,C 7,C 6,C 5) -178.56 -0.000016 0.03 -178.53 102. D(C 8,C 7,C 6,H 20) 66.11 0.000019 -0.01 66.10 103. D(C 8,C 7,C 6,H 19) -178.85 -0.000004 0.01 -178.84 104. D(H 23,C 8,C 7,H 21) -170.57 -0.000004 0.12 -170.46 105. D(H 23,C 8,C 7,C 6) 67.21 -0.000004 0.12 67.34 106. D(C 9,C 8,C 7,H 22) 125.71 -0.000023 0.14 125.85 107. D(C 9,C 8,C 7,H 21) 10.07 -0.000003 0.13 10.20 108. D(C 9,C 8,C 7,C 6) -112.14 -0.000003 0.13 -112.01 109. D(H 25,C 9,C 8,H 23) 0.12 0.000001 0.00 0.13 110. D(H 25,C 9,C 8,C 7) 179.47 -0.000000 -0.01 179.46 111. D(H 24,C 9,C 8,H 23) 179.85 -0.000000 0.00 179.85 112. D(H 24,C 9,C 8,C 7) -0.81 -0.000001 -0.01 -0.82 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.828 %) Internal coordinates : 0.000 s ( 0.828 %) B/P matrices and projection : 0.001 s (40.531 %) Hessian update/contruction : 0.000 s (11.740 %) Making the step : 0.001 s (29.534 %) Converting the step to Cartesian: 0.000 s ( 3.542 %) Storing new data : 0.000 s ( 1.057 %) Checking convergence : 0.000 s ( 1.285 %) Final printing : 0.000 s (10.654 %) Total time : 0.004 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 10 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.155003 2.068591 -0.281367 C -2.012333 0.911034 0.386484 C -1.177386 -0.268817 -0.064114 C -2.103017 -1.418550 -0.411195 C -2.133723 -2.636506 0.157432 C -0.101109 -0.624046 0.978718 C 0.865128 0.519193 1.319153 C 1.660710 1.098040 0.129692 C 2.460931 0.079158 -0.632783 C 3.803567 0.014834 -0.666671 H -2.788804 2.883156 0.102854 H -1.643322 2.244539 -1.243186 H -2.546794 0.766291 1.344438 H -0.676146 0.030024 -1.014058 H -2.830249 -1.186226 -1.210349 H -1.442404 -2.931075 0.962482 H -2.860147 -3.395516 -0.172009 H 0.467088 -1.507621 0.616702 H -0.605325 -0.951193 1.914297 H 0.299118 1.349646 1.793236 H 1.585359 0.154360 2.082421 H 2.338352 1.893149 0.506431 H 0.951483 1.602837 -0.564694 H 1.885208 -0.677758 -1.197886 H 4.426540 0.746034 -0.123234 H 4.332283 -0.763579 -1.239001 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.072366 3.909071 -0.531706 1 C 6.0000 0 12.011 -3.802758 1.721605 0.730349 2 C 6.0000 0 12.011 -2.224938 -0.507990 -0.121159 3 C 6.0000 0 12.011 -3.974127 -2.680672 -0.777046 4 C 6.0000 0 12.011 -4.032153 -4.982274 0.297504 5 C 6.0000 0 12.011 -0.191068 -1.179277 1.849509 6 C 6.0000 0 12.011 1.634854 0.981133 2.492838 7 C 6.0000 0 12.011 3.138287 2.074995 0.245082 8 C 6.0000 0 12.011 4.650485 0.149586 -1.195787 9 C 6.0000 0 12.011 7.187700 0.028032 -1.259826 10 H 1.0000 0 1.008 -5.270076 5.448375 0.194365 11 H 1.0000 0 1.008 -3.105428 4.241564 -2.349282 12 H 1.0000 0 1.008 -4.812744 1.448081 2.540620 13 H 1.0000 0 1.008 -1.277731 0.056737 -1.916291 14 H 1.0000 0 1.008 -5.348395 -2.241642 -2.287228 15 H 1.0000 0 1.008 -2.725749 -5.538929 1.818828 16 H 1.0000 0 1.008 -5.404895 -6.416595 -0.325050 17 H 1.0000 0 1.008 0.882668 -2.848990 1.165397 18 H 1.0000 0 1.008 -1.143899 -1.797494 3.617498 19 H 1.0000 0 1.008 0.565251 2.550462 3.388724 20 H 1.0000 0 1.008 2.995894 0.291698 3.935205 21 H 1.0000 0 1.008 4.418844 3.577534 0.957015 22 H 1.0000 0 1.008 1.798043 3.028922 -1.067118 23 H 1.0000 0 1.008 3.562528 -1.280777 -2.263676 24 H 1.0000 0 1.008 8.364949 1.409799 -0.232879 25 H 1.0000 0 1.008 8.186828 -1.442956 -2.341373 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343993417585 0.00000000 0.00000000 C 2 1 0 1.514008729659 125.57994097 0.00000000 C 3 2 1 1.516293254758 108.80623316 248.11617773 C 4 3 2 1.344505445042 127.15809666 240.38992056 C 3 2 1 1.540149558906 111.32174658 121.66604099 C 6 3 2 1.535091254713 114.72379627 302.23396599 C 7 6 3 1.543642512128 115.64460505 301.60055622 C 8 7 6 1.503277401212 114.26938766 304.04357724 C 9 8 7 1.344603399830 125.22195286 247.99311831 H 1 2 3 1.101292054013 121.65278588 179.38169355 H 1 2 3 1.103572675148 121.41181849 359.56603703 H 2 1 3 1.106470076418 119.44640646 180.90965965 H 3 2 1 1.114872082615 107.01640669 2.73026248 H 4 3 2 1.105209154113 114.06699685 59.17068693 H 5 4 3 1.101271721179 122.48886860 359.11871356 H 5 4 3 1.101054002690 120.86321953 179.45395289 H 6 3 2 1.111128626754 108.67243228 178.61015826 H 6 3 2 1.112010944505 108.70302408 63.92870091 H 7 6 3 1.111203520709 109.30394449 63.85788816 H 7 6 3 1.111042221727 108.41094651 179.45748454 H 8 7 6 1.110553185133 108.75733112 181.47433289 H 8 7 6 1.113550515988 108.79811613 66.44605242 H 9 8 7 1.106217841283 116.47593082 67.33640900 H 10 9 8 1.103663478442 121.30071565 359.17871121 H 10 9 8 1.101375854921 121.75280763 179.45844743 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539779485028 0.00000000 0.00000000 C 2 1 0 2.861061863421 125.57994097 0.00000000 C 3 2 1 2.865378990205 108.80623316 248.11617773 C 4 3 2 2.540747076695 127.15809666 240.38992056 C 3 2 1 2.910460871613 111.32174658 121.66604099 C 6 3 2 2.900902061986 114.72379627 302.23396599 C 7 6 3 2.917061596600 115.64460505 301.60055622 C 8 7 6 2.840782591604 114.26938766 304.04357724 C 9 8 7 2.540932184417 125.22195286 247.99311831 H 1 2 3 2.081140375549 121.65278588 179.38169355 H 1 2 3 2.085450124908 121.41181849 359.56603703 H 2 1 3 2.090925419809 119.44640646 180.90965965 H 3 2 1 2.106802910497 107.01640669 2.73026248 H 4 3 2 2.088542621976 114.06699685 59.17068693 H 5 4 3 2.081101952061 122.48886860 359.11871356 H 5 4 3 2.080690523741 120.86321953 179.45395289 H 6 3 2 2.099728804126 108.67243228 178.61015826 H 6 3 2 2.101396143038 108.70302408 63.92870091 H 7 6 3 2.099870333189 109.30394449 63.85788816 H 7 6 3 2.099565522287 108.41094651 179.45748454 H 8 7 6 2.098641377056 108.75733112 181.47433289 H 8 7 6 2.104305511505 108.79811613 66.44605242 H 9 8 7 2.090448764482 116.47593082 67.33640900 H 10 9 8 2.085621718267 121.30071565 359.17871121 H 10 9 8 2.081298736315 121.75280763 179.45844743 --------------------- 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 Atom 24H basis set group => 2 Atom 25H 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 Atom 24H basis set group => 2 Atom 25H 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5277 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12930 la=0 lb=0: 1789 shell pairs la=1 lb=0: 2005 shell pairs la=1 lb=1: 586 shell pairs la=2 lb=0: 544 shell pairs la=2 lb=1: 306 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.33 MB left = 4085.67 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.144761897961 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.009e-03 Time for diagonalization ... 0.014 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.020 sec Total time needed ... 0.060 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 ... 111138 Total number of batches ... 1748 Average number of points per batch ... 63 Average number of grid points per atom ... 4275 Grids setup in 0.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.0 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 .... 666 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 76 Basis Dimension Dim .... 220 Nuclear Repulsion ENuc .... 503.1447618980 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 ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.9 sec Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7951477942719407 0.00e+00 4.96e-05 6.03e-04 8.85e-05 1.3 *** Restarting incremental Fock matrix formation *** 2 -389.7951502362045062 -2.44e-06 2.77e-05 2.44e-04 8.72e-05 0.7 3 -389.7951505083037205 -2.72e-07 4.23e-06 4.51e-05 6.67e-06 0.8 4 -389.7951505096074811 -1.30e-09 2.26e-06 2.84e-05 1.54e-05 0.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79515051146149 Eh -10606.86529 eV Components: Nuclear Repulsion : 503.14476189796090 Eh 13691.26502 eV Electronic Energy : -892.93991240942239 Eh -24298.13031 eV One Electron Energy: -1521.57510502084597 Eh -41404.16355 eV Two Electron Energy: 628.63519261142358 Eh 17106.03324 eV Virial components: Potential Energy : -774.71937699569889 Eh -21081.18599 eV Kinetic Energy : 384.92422648423747 Eh 10474.32071 eV Virial Ratio : 2.01265424125603 DFT components: N(Alpha) : 37.999958826517 electrons N(Beta) : 37.999958826517 electrons N(Total) : 75.999917653034 electrons E(X) : -56.958751344527 Eh E(C) : -2.470604801048 Eh E(XC) : -59.429356145575 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3038e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8377e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.2606e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.6928e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5430e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3496e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.911536 -269.7066 1 2.0000 -9.906114 -269.5591 2 2.0000 -9.903370 -269.4844 3 2.0000 -9.898995 -269.3654 4 2.0000 -9.898099 -269.3410 5 2.0000 -9.897924 -269.3362 6 2.0000 -9.897193 -269.3163 7 2.0000 -9.896551 -269.2989 8 2.0000 -9.893468 -269.2150 9 2.0000 -9.890461 -269.1331 10 2.0000 -0.750174 -20.4133 11 2.0000 -0.714696 -19.4479 12 2.0000 -0.674474 -18.3534 13 2.0000 -0.667606 -18.1665 14 2.0000 -0.620272 -16.8785 15 2.0000 -0.582499 -15.8506 16 2.0000 -0.529039 -14.3959 17 2.0000 -0.505445 -13.7539 18 2.0000 -0.483490 -13.1564 19 2.0000 -0.469244 -12.7688 20 2.0000 -0.426116 -11.5952 21 2.0000 -0.417747 -11.3675 22 2.0000 -0.410772 -11.1777 23 2.0000 -0.391657 -10.6575 24 2.0000 -0.383635 -10.4392 25 2.0000 -0.378928 -10.3112 26 2.0000 -0.364274 -9.9124 27 2.0000 -0.341710 -9.2984 28 2.0000 -0.328781 -8.9466 29 2.0000 -0.324067 -8.8183 30 2.0000 -0.307141 -8.3577 31 2.0000 -0.300418 -8.1748 32 2.0000 -0.290296 -7.8993 33 2.0000 -0.281085 -7.6487 34 2.0000 -0.274856 -7.4792 35 2.0000 -0.238822 -6.4987 36 2.0000 -0.226774 -6.1708 37 2.0000 -0.221860 -6.0371 38 0.0000 -0.040937 -1.1140 39 0.0000 -0.022048 -0.6000 40 0.0000 -0.004096 -0.1115 41 0.0000 0.039266 1.0685 42 0.0000 0.047331 1.2879 43 0.0000 0.055428 1.5083 44 0.0000 0.063674 1.7327 45 0.0000 0.071501 1.9456 46 0.0000 0.080778 2.1981 47 0.0000 0.085328 2.3219 48 0.0000 0.098589 2.6828 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.053152 1 C : -0.051229 2 C : -0.018921 3 C : -0.044696 4 C : -0.051121 5 C : -0.027604 6 C : 0.016244 7 C : 0.023817 8 C : -0.094167 9 C : -0.055459 10 H : 0.034384 11 H : 0.029833 12 H : 0.013160 13 H : 0.014718 14 H : 0.011327 15 H : 0.028637 16 H : 0.029928 17 H : 0.027555 18 H : 0.022480 19 H : 0.019399 20 H : 0.016228 21 H : 0.010172 22 H : 0.027003 23 H : 0.018048 24 H : 0.022973 25 H : 0.030444 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.128930 s : 3.128930 pz : 0.951356 p : 2.901412 px : 0.978148 py : 0.971907 dz2 : 0.005182 d : 0.022810 dxz : 0.003012 dyz : 0.005687 dx2y2 : 0.003490 dxy : 0.005439 1 C s : 3.186518 s : 3.186518 pz : 0.943067 p : 2.832425 px : 0.951571 py : 0.937786 dz2 : 0.006522 d : 0.032286 dxz : 0.004872 dyz : 0.007013 dx2y2 : 0.006431 dxy : 0.007446 2 C s : 3.028513 s : 3.028513 pz : 1.008317 p : 2.949470 px : 0.972879 py : 0.968274 dz2 : 0.007676 d : 0.040937 dxz : 0.008548 dyz : 0.006962 dx2y2 : 0.007213 dxy : 0.010537 3 C s : 3.169320 s : 3.169320 pz : 0.941461 p : 2.843313 px : 0.955964 py : 0.945888 dz2 : 0.004303 d : 0.032064 dxz : 0.004907 dyz : 0.007024 dx2y2 : 0.007271 dxy : 0.008558 4 C s : 3.129194 s : 3.129194 pz : 0.970479 p : 2.899218 px : 0.950747 py : 0.977992 dz2 : 0.003345 d : 0.022709 dxz : 0.002945 dyz : 0.005495 dx2y2 : 0.004126 dxy : 0.006799 5 C s : 3.033316 s : 3.033316 pz : 0.980884 p : 2.962197 px : 0.963945 py : 1.017368 dz2 : 0.005722 d : 0.032092 dxz : 0.008060 dyz : 0.005198 dx2y2 : 0.005194 dxy : 0.007917 6 C s : 2.996264 s : 2.996264 pz : 1.002416 p : 2.954855 px : 0.974808 py : 0.977631 dz2 : 0.004545 d : 0.032637 dxz : 0.008400 dyz : 0.006892 dx2y2 : 0.004290 dxy : 0.008509 7 C s : 3.001237 s : 3.001237 pz : 0.971652 p : 2.942276 px : 0.977902 py : 0.992722 dz2 : 0.005084 d : 0.032670 dxz : 0.008635 dyz : 0.007431 dx2y2 : 0.003236 dxy : 0.008285 8 C s : 3.173798 s : 3.173798 pz : 0.959813 p : 2.887939 px : 0.963550 py : 0.964576 dz2 : 0.002820 d : 0.032430 dxz : 0.008545 dyz : 0.003450 dx2y2 : 0.006971 dxy : 0.010644 9 C s : 3.125948 s : 3.125948 pz : 0.980674 p : 2.906667 px : 0.976727 py : 0.949265 dz2 : 0.001185 d : 0.022844 dxz : 0.006685 dyz : 0.001644 dx2y2 : 0.004845 dxy : 0.008486 10 H s : 0.942578 s : 0.942578 pz : 0.005627 p : 0.023038 px : 0.007916 py : 0.009494 11 H s : 0.947090 s : 0.947090 pz : 0.011588 p : 0.023077 px : 0.006857 py : 0.004631 12 H s : 0.964758 s : 0.964758 pz : 0.011451 p : 0.022083 px : 0.006745 py : 0.003887 13 H s : 0.963898 s : 0.963898 pz : 0.010374 p : 0.021383 px : 0.006014 py : 0.004995 14 H s : 0.966658 s : 0.966658 pz : 0.009359 p : 0.022015 px : 0.008500 py : 0.004157 15 H s : 0.947971 s : 0.947971 pz : 0.009731 p : 0.023391 px : 0.008563 py : 0.005098 16 H s : 0.946980 s : 0.946980 pz : 0.005516 p : 0.023092 px : 0.008780 py : 0.008796 17 H s : 0.950633 s : 0.950633 pz : 0.005576 p : 0.021811 px : 0.006629 py : 0.009607 18 H s : 0.955810 s : 0.955810 pz : 0.010342 p : 0.021710 px : 0.005973 py : 0.005394 19 H s : 0.958705 s : 0.958705 pz : 0.005993 p : 0.021896 px : 0.006858 py : 0.009045 20 H s : 0.962276 s : 0.962276 pz : 0.008129 p : 0.021496 px : 0.007948 py : 0.005419 21 H s : 0.968069 s : 0.968069 pz : 0.005332 p : 0.021760 px : 0.007711 py : 0.008716 22 H s : 0.950586 s : 0.950586 pz : 0.007552 p : 0.022411 px : 0.008313 py : 0.006545 23 H s : 0.959742 s : 0.959742 pz : 0.006982 p : 0.022210 px : 0.006499 py : 0.008729 24 H s : 0.954074 s : 0.954074 pz : 0.007051 p : 0.022953 px : 0.007206 py : 0.008696 25 H s : 0.946571 s : 0.946571 pz : 0.007357 p : 0.022985 px : 0.006339 py : 0.009290 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.072577 1 C : -0.016040 2 C : -0.047605 3 C : -0.021205 4 C : -0.074421 5 C : -0.038592 6 C : -0.038397 7 C : -0.049300 8 C : -0.034791 9 C : -0.073481 10 H : 0.029718 11 H : 0.024584 12 H : 0.030204 13 H : 0.037934 14 H : 0.030403 15 H : 0.024951 16 H : 0.030006 17 H : 0.028005 18 H : 0.029067 19 H : 0.028094 20 H : 0.029128 21 H : 0.032976 22 H : 0.033300 23 H : 0.027003 24 H : 0.023871 25 H : 0.027164 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.898963 s : 2.898963 pz : 1.039238 p : 3.109025 px : 1.013966 py : 1.055821 dz2 : 0.014478 d : 0.064589 dxz : 0.008008 dyz : 0.017373 dx2y2 : 0.010303 dxy : 0.014427 1 C s : 2.892410 s : 2.892410 pz : 1.028050 p : 3.038752 px : 0.970366 py : 1.040336 dz2 : 0.017490 d : 0.084879 dxz : 0.011384 dyz : 0.020454 dx2y2 : 0.016691 dxy : 0.018860 2 C s : 2.843174 s : 2.843174 pz : 1.046337 p : 3.101021 px : 1.028737 py : 1.025947 dz2 : 0.018001 d : 0.103409 dxz : 0.024657 dyz : 0.016401 dx2y2 : 0.015255 dxy : 0.029094 3 C s : 2.889047 s : 2.889047 pz : 1.004740 p : 3.047247 px : 0.993071 py : 1.049435 dz2 : 0.011141 d : 0.084912 dxz : 0.012091 dyz : 0.018870 dx2y2 : 0.020080 dxy : 0.022729 4 C s : 2.895508 s : 2.895508 pz : 1.029947 p : 3.114612 px : 1.022910 py : 1.061755 dz2 : 0.008912 d : 0.064301 dxz : 0.008104 dyz : 0.015953 dx2y2 : 0.012787 dxy : 0.018545 5 C s : 2.848524 s : 2.848524 pz : 1.042202 p : 3.106278 px : 1.021416 py : 1.042659 dz2 : 0.014305 d : 0.083791 dxz : 0.022569 dyz : 0.012859 dx2y2 : 0.011157 dxy : 0.022900 6 C s : 2.849560 s : 2.849560 pz : 1.030539 p : 3.104866 px : 1.032811 py : 1.041515 dz2 : 0.010809 d : 0.083971 dxz : 0.023290 dyz : 0.017375 dx2y2 : 0.008806 dxy : 0.023691 7 C s : 2.844747 s : 2.844747 pz : 1.038538 p : 3.119220 px : 1.039159 py : 1.041523 dz2 : 0.011184 d : 0.085334 dxz : 0.023791 dyz : 0.020405 dx2y2 : 0.006205 dxy : 0.023748 8 C s : 2.887698 s : 2.887698 pz : 0.974157 p : 3.062148 px : 1.084888 py : 1.003103 dz2 : 0.006889 d : 0.084945 dxz : 0.021153 dyz : 0.008455 dx2y2 : 0.020660 dxy : 0.027787 9 C s : 2.898947 s : 2.898947 pz : 1.014415 p : 3.109960 px : 1.070324 py : 1.025220 dz2 : 0.003804 d : 0.064574 dxz : 0.016897 dyz : 0.004888 dx2y2 : 0.015655 dxy : 0.023331 10 H s : 0.903396 s : 0.903396 pz : 0.015879 p : 0.066886 px : 0.023644 py : 0.027363 11 H s : 0.908537 s : 0.908537 pz : 0.035167 p : 0.066879 px : 0.020163 py : 0.011549 12 H s : 0.903753 s : 0.903753 pz : 0.034432 p : 0.066043 px : 0.020292 py : 0.011320 13 H s : 0.896718 s : 0.896718 pz : 0.032625 p : 0.065347 px : 0.018194 py : 0.014528 14 H s : 0.903635 s : 0.903635 pz : 0.027818 p : 0.065962 px : 0.026214 py : 0.011929 15 H s : 0.906620 s : 0.906620 pz : 0.029553 p : 0.068429 px : 0.025717 py : 0.013159 16 H s : 0.903010 s : 0.903010 pz : 0.015790 p : 0.066984 px : 0.026277 py : 0.024916 17 H s : 0.905889 s : 0.905889 pz : 0.015565 p : 0.066106 px : 0.020023 py : 0.030518 18 H s : 0.905700 s : 0.905700 pz : 0.031849 p : 0.065233 px : 0.017990 py : 0.015394 19 H s : 0.906359 s : 0.906359 pz : 0.017349 p : 0.065546 px : 0.020193 py : 0.028005 20 H s : 0.906397 s : 0.906397 pz : 0.025228 p : 0.064475 px : 0.023591 py : 0.015655 21 H s : 0.903319 s : 0.903319 pz : 0.015491 p : 0.063705 px : 0.021950 py : 0.026264 22 H s : 0.901374 s : 0.901374 pz : 0.023116 p : 0.065327 px : 0.024019 py : 0.018191 23 H s : 0.906872 s : 0.906872 pz : 0.020974 p : 0.066125 px : 0.018433 py : 0.026717 24 H s : 0.909631 s : 0.909631 pz : 0.021092 p : 0.066498 px : 0.019285 py : 0.026122 25 H s : 0.906058 s : 0.906058 pz : 0.021922 p : 0.066778 px : 0.016840 py : 0.028017 ***************************** * 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 6.0532 6.0000 -0.0532 3.9343 3.9343 -0.0000 1 C 6.0512 6.0000 -0.0512 4.0374 4.0374 0.0000 2 C 6.0189 6.0000 -0.0189 3.9582 3.9582 0.0000 3 C 6.0447 6.0000 -0.0447 4.0387 4.0387 -0.0000 4 C 6.0511 6.0000 -0.0511 3.9549 3.9549 0.0000 5 C 6.0276 6.0000 -0.0276 4.0802 4.0802 -0.0000 6 C 5.9838 6.0000 0.0162 4.0580 4.0580 0.0000 7 C 5.9762 6.0000 0.0238 4.0075 4.0075 0.0000 8 C 6.0942 6.0000 -0.0942 4.1055 4.1055 0.0000 9 C 6.0555 6.0000 -0.0555 3.9387 3.9387 0.0000 10 H 0.9656 1.0000 0.0344 0.9746 0.9746 -0.0000 11 H 0.9702 1.0000 0.0298 0.9859 0.9859 -0.0000 12 H 0.9868 1.0000 0.0132 0.9875 0.9875 0.0000 13 H 0.9853 1.0000 0.0147 0.9882 0.9882 -0.0000 14 H 0.9887 1.0000 0.0113 0.9831 0.9831 -0.0000 15 H 0.9714 1.0000 0.0286 0.9893 0.9893 -0.0000 16 H 0.9701 1.0000 0.0299 0.9729 0.9729 -0.0000 17 H 0.9724 1.0000 0.0276 0.9905 0.9905 -0.0000 18 H 0.9775 1.0000 0.0225 0.9820 0.9820 0.0000 19 H 0.9806 1.0000 0.0194 0.9925 0.9925 0.0000 20 H 0.9838 1.0000 0.0162 0.9798 0.9798 0.0000 21 H 0.9898 1.0000 0.0102 0.9882 0.9882 0.0000 22 H 0.9730 1.0000 0.0270 0.9889 0.9889 0.0000 23 H 0.9820 1.0000 0.0180 0.9834 0.9834 0.0000 24 H 0.9770 1.0000 0.0230 0.9852 0.9852 0.0000 25 H 0.9696 1.0000 0.0304 0.9741 0.9741 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.9823 B( 0-C , 10-H ) : 0.9422 B( 0-C , 11-H ) : 0.9420 B( 1-C , 2-C ) : 1.0028 B( 1-C , 12-H ) : 0.9505 B( 2-C , 3-C ) : 0.9984 B( 2-C , 5-C ) : 1.0622 B( 2-C , 13-H ) : 0.8788 B( 3-C , 4-C ) : 2.0043 B( 3-C , 14-H ) : 0.9502 B( 4-C , 15-H ) : 0.9316 B( 4-C , 16-H ) : 0.9388 B( 5-C , 6-C ) : 1.1003 B( 5-C , 17-H ) : 0.9168 B( 5-C , 18-H ) : 0.9154 B( 6-C , 7-C ) : 1.0813 B( 6-C , 19-H ) : 0.9153 B( 6-C , 20-H ) : 0.9277 B( 7-C , 8-C ) : 1.0699 B( 7-C , 21-H ) : 0.9236 B( 7-C , 22-H ) : 0.9088 B( 8-C , 9-C ) : 2.0056 B( 8-C , 23-H ) : 0.9467 B( 9-C , 24-H ) : 0.9434 B( 9-C , 25-H ) : 0.9444 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 4 sec Total time .... 4.714 sec Sum of individual times .... 4.093 sec ( 86.8%) SCF preparation .... 0.637 sec ( 13.5%) Fock matrix formation .... 1.925 sec ( 40.8%) Startup .... 0.076 sec ( 3.9% of F) Split-RI-J .... 0.694 sec ( 36.0% of F) XC integration .... 1.380 sec ( 71.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.223 sec ( 16.2% of XC) Density eval. .... 0.167 sec ( 12.1% of XC) XC-Functional eval. .... 0.026 sec ( 1.9% of XC) XC-Potential eval. .... 0.215 sec ( 15.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.298 sec ( 6.3%) Total Energy calculation .... 0.278 sec ( 5.9%) Population analysis .... 0.244 sec ( 5.2%) Orbital Transformation .... 0.025 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.201 sec ( 4.3%) SOSCF solution .... 0.484 sec ( 10.3%) Finished LeanSCF after 4.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.024465522 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.819616033257 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 26 Number of basis functions ... 220 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 ... -0.136173 -0.039234 0.188270 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 : -389.7951505114614861 Eh Basis : AO X Y Z Electronic contribution: -2.006713175 -0.488208068 -0.830935805 Nuclear contribution : 1.918754375 0.552825263 0.904769181 ----------------------------------------- Total Dipole Moment : -0.087958801 0.064617195 0.073833375 ----------------------------------------- Magnitude (a.u.) : 0.131770633 Magnitude (Debye) : 0.334934333 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.057249 0.024550 0.019888 Rotational constants in MHz : 1716.290005 735.994585 596.213109 Dipole components along the rotational axes: x,y,z [a.u.] : 0.078420 0.082618 0.066243 x,y,z [Debye]: 0.199328 0.209998 0.168376 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 11.7 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 ... 106.763 sec (= 1.779 min) Startup calculation ... 15.276 sec (= 0.255 min) 14.3 % SCF iterations ... 65.745 sec (= 1.096 min) 61.6 % Property calculations ... 0.733 sec (= 0.012 min) 0.7 % SCF Gradient evaluation ... 24.960 sec (= 0.416 min) 23.4 % Geometry relaxation ... 0.048 sec (= 0.001 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 54 seconds 296 msec