***************** * 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 13:29:31 2026 * Host name: algochem-pc1 * Process ID: 49767 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,10} *********************************** *************************************** The coordinates will be read from file: orca.xyz *************************************** Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = orca.inp | 1> !PBE D4 DEF2-SVP OPT | 2> | 3> %PAL NPROCS 10 END | 4> | 5> * xyzfile 0 1 orca.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Almloef's Model Max. no of cycles MaxIter .... 72 Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr Strict Convergence .... False ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in redundant internal coordinates (2022) Making redundant internal coordinates ... (2022 redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done The number of degrees of freedom .... 116 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.5078 0.405381 2. B(C 2,C 1) 1.5272 0.377419 3. B(C 3,C 2) 1.5164 0.392779 4. B(C 4,C 3) 1.4877 0.436376 5. B(C 5,C 4) 1.3245 0.794776 6. B(C 6,C 3) 1.5009 0.415732 7. B(C 7,C 6) 1.3259 0.790649 8. B(C 8,C 7) 1.4895 0.433522 9. B(C 8,C 1) 1.5023 0.413598 10. B(C 9,C 0) 1.3407 0.748943 11. B(H 10,C 0) 1.0834 0.368942 12. B(H 11,C 1) 1.1020 0.344613 13. B(H 12,C 2) 1.1067 0.338706 14. B(H 13,C 2) 1.1103 0.334186 15. B(H 14,C 3) 1.1071 0.338123 16. B(H 15,C 4) 1.0834 0.368902 17. B(H 16,C 5) 1.0766 0.378276 18. B(H 17,C 5) 1.0800 0.373634 19. B(H 18,C 6) 1.0784 0.375799 20. B(H 19,C 7) 1.0857 0.365858 21. B(H 20,C 8) 1.1291 0.311922 22. B(H 21,C 8) 1.1111 0.333288 23. B(H 22,C 9) 1.0886 0.361891 24. B(H 23,C 9) 1.0814 0.371637 25. A(C 9,C 0,H 10) 120.7443 0.365956 26. A(C 1,C 0,C 9) 120.9765 0.416121 27. A(C 1,C 0,H 10) 118.2793 0.330031 28. A(C 0,C 1,C 2) 107.4053 0.369121 29. A(C 2,C 1,C 8) 109.6133 0.370396 30. A(C 0,C 1,H 11) 109.8133 0.326338 31. A(C 2,C 1,H 11) 107.4313 0.322530 32. A(C 0,C 1,C 8) 110.1728 0.374985 33. A(C 8,C 1,H 11) 112.2507 0.327418 34. A(C 3,C 2,H 13) 107.6219 0.323015 35. A(H 12,C 2,H 13) 114.2848 0.284724 36. A(C 1,C 2,C 3) 105.8618 0.367126 37. A(C 1,C 2,H 13) 107.4930 0.320911 38. A(C 1,C 2,H 12) 109.6848 0.321618 39. A(C 3,C 2,H 12) 111.4798 0.323727 40. A(C 2,C 3,C 4) 109.9305 0.376415 41. A(C 4,C 3,C 6) 110.8961 0.380133 42. A(C 4,C 3,H 14) 111.6866 0.329293 43. A(C 2,C 3,H 14) 107.7990 0.323636 44. A(C 2,C 3,C 6) 104.8514 0.373279 45. A(C 6,C 3,H 14) 111.4030 0.326671 46. A(C 5,C 4,H 15) 120.2722 0.369698 47. A(C 3,C 4,H 15) 116.5789 0.334078 48. A(C 3,C 4,C 5) 123.1490 0.426124 49. A(H 16,C 5,H 17) 117.1726 0.294813 50. A(C 4,C 5,H 17) 119.7629 0.370509 51. A(C 4,C 5,H 16) 123.0645 0.371297 52. A(C 3,C 6,H 18) 118.4895 0.332423 53. A(C 3,C 6,C 7) 122.7426 0.422054 54. A(C 7,C 6,H 18) 118.7679 0.370545 55. A(C 6,C 7,C 8) 123.5599 0.425228 56. A(C 8,C 7,H 19) 116.3983 0.333256 57. A(C 6,C 7,H 19) 120.0418 0.368842 58. A(C 1,C 8,C 7) 111.5928 0.379363 59. A(H 20,C 8,H 21) 107.2929 0.280991 60. A(C 7,C 8,H 21) 112.0027 0.328155 61. A(C 1,C 8,H 21) 110.2818 0.325622 62. A(C 7,C 8,H 20) 106.8292 0.324596 63. A(C 1,C 8,H 20) 108.6319 0.322100 64. A(H 22,C 9,H 23) 119.7929 0.292514 65. A(C 0,C 9,H 23) 117.6856 0.366413 66. A(C 0,C 9,H 22) 122.5215 0.364749 67. D(C 8,C 1,C 0,H 10) -60.0000 0.012182 68. D(C 2,C 1,C 0,H 10) 59.3365 0.012182 69. D(H 11,C 1,C 0,C 9) -4.1359 0.012182 70. D(C 2,C 1,C 0,C 9) -120.6638 0.012182 71. D(C 8,C 1,C 0,C 9) 119.9997 0.012182 72. D(C 3,C 2,C 1,C 8) -70.9972 0.011361 73. D(C 3,C 2,C 1,C 0) 169.3087 0.011361 74. D(H 12,C 2,C 1,H 11) -69.1682 0.011361 75. D(H 12,C 2,C 1,C 0) 48.9146 0.011361 76. D(H 12,C 2,C 1,C 8) 168.6086 0.011361 77. D(C 3,C 2,C 1,H 11) 51.2259 0.011361 78. D(C 4,C 3,C 2,H 13) 68.8600 0.012258 79. D(C 4,C 3,C 2,C 1) -176.4237 0.012258 80. D(C 6,C 3,C 2,C 1) 64.3237 0.012258 81. D(C 4,C 3,C 2,H 12) -57.2063 0.012258 82. D(C 6,C 3,C 2,H 13) -50.3926 0.012258 83. D(C 6,C 3,C 2,H 12) -176.4589 0.012258 84. D(H 15,C 4,C 3,C 6) -60.0486 0.014055 85. D(C 5,C 4,C 3,H 14) -115.1451 0.014055 86. D(H 15,C 4,C 3,C 2) -175.5334 0.014055 87. D(C 5,C 4,C 3,C 6) 119.9512 0.014055 88. D(C 5,C 4,C 3,C 2) 4.4665 0.014055 89. D(H 17,C 5,C 4,H 15) -0.0016 0.045582 90. D(H 17,C 5,C 4,C 3) 179.9985 0.045582 91. D(H 16,C 5,C 4,H 15) 179.9979 0.045582 92. D(H 16,C 5,C 4,C 3) -0.0020 0.045582 93. D(H 18,C 6,C 3,C 2) 148.5116 0.012788 94. D(C 7,C 6,C 3,H 14) 84.8448 0.012788 95. D(C 7,C 6,C 3,C 4) -150.0915 0.012788 96. D(H 18,C 6,C 3,C 4) 29.9093 0.012788 97. D(C 7,C 6,C 3,C 2) -31.4892 0.012788 98. D(H 19,C 7,C 6,H 18) -0.0008 0.045060 99. D(H 19,C 7,C 6,C 3) -179.9999 0.045060 100. D(C 8,C 7,C 6,H 18) 179.9993 0.045060 101. D(C 8,C 7,C 6,C 3) 0.0001 0.045060 102. D(H 21,C 8,C 7,C 6) 121.4265 0.013875 103. D(H 20,C 8,C 7,H 19) 58.6316 0.013875 104. D(H 20,C 8,C 7,C 6) -121.3685 0.013875 105. D(C 1,C 8,C 7,H 19) 177.2314 0.013875 106. D(C 1,C 8,C 7,C 6) -2.7687 0.013875 107. D(H 20,C 8,C 1,H 11) 35.7987 0.013544 108. D(H 20,C 8,C 1,C 2) 155.0992 0.013544 109. D(H 20,C 8,C 1,C 0) -86.9169 0.013544 110. D(C 7,C 8,C 1,H 11) -81.7197 0.013544 111. D(C 7,C 8,C 1,C 2) 37.5808 0.013544 112. D(C 7,C 8,C 1,C 0) 155.5647 0.013544 113. D(H 23,C 9,C 0,H 10) 179.9999 0.039991 114. D(H 23,C 9,C 0,C 1) 0.0003 0.039991 115. D(H 22,C 9,C 0,H 10) -0.0004 0.039991 116. D(H 22,C 9,C 0,C 1) 180.0000 0.039991 ----------------------------------------------------------------- Number of atoms .... 24 Number of degrees of freedom .... 116 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.307922 0.502502 -0.056521 C 1.041091 -0.261592 -0.347440 C -0.129340 0.596222 0.128613 C -1.378737 -0.068369 -0.416048 C -2.576003 0.746537 -0.075842 C -2.503650 1.922126 0.530002 C -1.430594 -1.405583 0.263550 C -0.340960 -2.070302 0.622568 C 1.042608 -1.568482 0.393457 C 3.152722 0.838585 -1.041785 H 2.519196 0.773906 0.970831 H 0.928983 -0.398665 -1.435085 H -0.017396 1.627141 -0.257908 H -0.166411 0.525255 1.236052 H -1.254842 -0.176143 -1.510944 H -3.538617 0.331534 -0.349628 H -1.572125 2.376182 0.821810 H -3.408942 2.467863 0.751191 H -2.395461 -1.841966 0.467300 H -0.429549 -3.035328 1.112039 H 1.570019 -2.341029 -0.238895 H 1.613101 -1.472767 1.342054 H 4.073850 1.389738 -0.860369 H 2.893136 0.542634 -2.049003 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.361341 0.949591 -0.106809 1 C 6.0000 0 12.011 1.967377 -0.494337 -0.656566 2 C 6.0000 0 12.011 -0.244417 1.126696 0.243043 3 C 6.0000 0 12.011 -2.605435 -0.129199 -0.786217 4 C 6.0000 0 12.011 -4.867940 1.410750 -0.143321 5 C 6.0000 0 12.011 -4.731213 3.632292 1.001559 6 C 6.0000 0 12.011 -2.703431 -2.656167 0.498037 7 C 6.0000 0 12.011 -0.644321 -3.912304 1.176483 8 C 6.0000 0 12.011 1.970244 -2.964001 0.743526 9 C 6.0000 0 12.011 5.957781 1.584696 -1.968688 10 H 1.0000 0 1.008 4.760591 1.462470 1.834605 11 H 1.0000 0 1.008 1.755523 -0.753368 -2.711918 12 H 1.0000 0 1.008 -0.032874 3.074851 -0.487375 13 H 1.0000 0 1.008 -0.314471 0.992588 2.335800 14 H 1.0000 0 1.008 -2.371308 -0.332862 -2.855270 15 H 1.0000 0 1.008 -6.687017 0.626508 -0.660701 16 H 1.0000 0 1.008 -2.970886 4.490333 1.552996 17 H 1.0000 0 1.008 -6.441967 4.663585 1.419545 18 H 1.0000 0 1.008 -4.526765 -3.480811 0.883069 19 H 1.0000 0 1.008 -0.811730 -5.735939 2.101449 20 H 1.0000 0 1.008 2.966906 -4.423904 -0.451446 21 H 1.0000 0 1.008 3.048319 -2.783126 2.536115 22 H 1.0000 0 1.008 7.698461 2.626224 -1.625862 23 H 1.0000 0 1.008 5.467235 1.025430 -3.872055 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.507758033624 0.00000000 0.00000000 C 2 1 0 1.527213162321 107.40529976 0.00000000 C 3 2 1 1.516354070068 105.86183671 169.30873373 C 4 3 2 1.487702183244 109.93046856 183.57632463 C 5 4 3 1.324496661327 123.14896573 4.46646725 C 4 3 2 1.500894357325 104.85140962 64.32372422 C 7 4 3 1.325913846085 122.74262298 328.51076269 C 8 7 4 1.489488359587 123.55985291 0.00000000 C 1 2 3 1.340665496157 120.97646780 239.33615332 H 1 2 3 1.083396956889 118.27926801 59.33646510 H 2 1 3 1.101965905561 109.81329700 116.52791035 H 3 2 1 1.106672457025 109.68475157 48.91456628 H 3 2 1 1.110329551463 107.49300008 284.11347942 H 4 3 2 1.107141570404 107.79898802 305.53058847 H 5 4 3 1.083426036608 116.57885211 184.46660785 H 6 5 4 1.076595367641 123.06449208 0.00000000 H 6 5 4 1.079956967733 119.76292197 179.99850439 H 7 4 3 1.078384213941 118.48951717 148.51159888 H 8 7 4 1.085681837113 120.04183832 180.00008824 H 9 8 7 1.129097109213 106.82922731 238.63154944 H 9 8 7 1.111062506200 112.00267384 121.42647438 H 10 1 2 1.088649708055 122.52153219 179.99995991 H 10 1 2 1.081415731956 117.68560601 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.849249759769 0.00000000 0.00000000 C 2 1 0 2.886014624906 107.40529976 0.00000000 C 3 2 1 2.865493914485 105.86183671 169.30873373 C 4 3 2 2.811349695167 109.93046856 183.57632463 C 5 4 3 2.502935955201 123.14896573 4.46646725 C 4 3 2 2.836279291291 104.85140962 64.32372422 C 7 4 3 2.505614046276 122.74262298 328.51076269 C 8 7 4 2.814725079283 123.55985291 0.00000000 C 1 2 3 2.533490624934 120.97646780 239.33615332 H 1 2 3 2.047323542844 118.27926801 59.33646510 H 2 1 3 2.082413770428 109.81329700 116.52791035 H 3 2 1 2.091307863731 109.68475157 48.91456628 H 3 2 1 2.098218770664 107.49300008 284.11347942 H 4 3 2 2.092194359543 107.79898802 305.53058847 H 5 4 3 2.047378495550 116.57885211 184.46660785 H 6 5 4 2.034470401889 123.06449208 0.00000000 H 6 5 4 2.040822905434 119.76292197 179.99850439 H 7 4 3 2.037850831493 118.48951717 148.51159888 H 8 7 4 2.051641340717 120.04183832 180.00008824 H 9 8 7 2.133684315015 106.82922731 238.63154944 H 9 8 7 2.099603854386 112.00267384 121.42647438 H 10 1 2 2.057249803998 122.52153219 179.99995991 H 10 1 2 2.043579570310 117.68560601 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4816 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12182 la=0 lb=0: 1591 shell pairs la=1 lb=0: 1807 shell pairs la=1 lb=1: 539 shell pairs la=2 lb=0: 526 shell pairs la=2 lb=1: 305 shell pairs la=2 lb=2: 48 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.44 MB left = 4086.56 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 511.916660668611 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.036e-04 Time for diagonalization ... 0.003 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 ... 0.005 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 ... 104416 Total number of batches ... 1646 Average number of points per batch ... 63 Average number of grid points per atom ... 4351 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 644 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 210 Nuclear Repulsion ENuc .... 511.9166606686 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 73.992060528 EX = -55.275092599 EC = -2.432654424 EX+EC = -57.707747023 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 ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.3619742897378160 0.00e+00 9.33e-03 6.25e-02 1.46e-01 0.700 0.1 2 -388.4745530068633457 -1.13e-01 6.83e-03 3.87e-02 7.38e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.5165677778732629 -4.20e-02 2.78e-03 1.15e-02 2.45e-02 0.700 0.1 4 -388.5407509499123648 -2.42e-02 4.57e-03 2.57e-02 9.26e-03 0.000 0.1 5 -388.5942733300719851 -5.35e-02 1.09e-03 7.40e-03 5.82e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -388.5947151094218839 -4.42e-04 4.07e-04 2.93e-03 1.25e-03 0.1 *** Restarting incremental Fock matrix formation *** 7 -388.5947442697307110 -2.92e-05 2.95e-04 2.95e-03 2.30e-04 0.1 8 -388.5947418846697587 2.39e-06 1.02e-04 1.00e-03 5.93e-04 0.1 9 -388.5947470460658337 -5.16e-06 1.20e-04 9.05e-04 1.63e-04 0.1 10 -388.5947466509074388 3.95e-07 5.16e-05 3.46e-04 1.12e-04 0.1 11 -388.5947478491328297 -1.20e-06 2.51e-05 2.37e-04 3.86e-05 0.1 12 -388.5947477796407270 6.95e-08 1.26e-05 1.10e-04 8.57e-05 0.1 13 -388.5947478792152765 -9.96e-08 1.02e-05 7.10e-05 1.08e-05 0.1 14 -388.5947478779143580 1.30e-09 5.38e-06 2.90e-05 9.76e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.59474788323911 Eh -10574.20067 eV Components: Nuclear Repulsion : 511.91666066861052 Eh 13929.96052 eV Electronic Energy : -900.51140855184963 Eh -24504.16119 eV One Electron Energy: -1537.84160483402502 Eh -41846.79752 eV Two Electron Energy: 637.33019628217539 Eh 17342.63632 eV Virial components: Potential Energy : -773.13220247314780 Eh -21037.99678 eV Kinetic Energy : 384.53745458990863 Eh 10463.79611 eV Virial Ratio : 2.01055110040622 DFT components: N(Alpha) : 37.000063415239 electrons N(Beta) : 37.000063415239 electrons N(Total) : 74.000126830478 electrons E(X) : -56.466241054262 Eh E(C) : -2.442039509341 Eh E(XC) : -58.908280563602 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.3009e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8973e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.3770e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2491e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.7575e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3731e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.901271 -269.4273 1 2.0000 -9.898837 -269.3611 2 2.0000 -9.897688 -269.3298 3 2.0000 -9.894335 -269.2386 4 2.0000 -9.892835 -269.1977 5 2.0000 -9.889637 -269.1107 6 2.0000 -9.889327 -269.1023 7 2.0000 -9.888316 -269.0748 8 2.0000 -9.884483 -268.9704 9 2.0000 -9.882220 -268.9089 10 2.0000 -0.779820 -21.2200 11 2.0000 -0.720337 -19.6014 12 2.0000 -0.692853 -18.8535 13 2.0000 -0.646413 -17.5898 14 2.0000 -0.642418 -17.4811 15 2.0000 -0.565763 -15.3952 16 2.0000 -0.542251 -14.7554 17 2.0000 -0.502261 -13.6672 18 2.0000 -0.484436 -13.1822 19 2.0000 -0.465793 -12.6749 20 2.0000 -0.445672 -12.1274 21 2.0000 -0.418832 -11.3970 22 2.0000 -0.398963 -10.8563 23 2.0000 -0.394007 -10.7215 24 2.0000 -0.377449 -10.2709 25 2.0000 -0.367559 -10.0018 26 2.0000 -0.354431 -9.6446 27 2.0000 -0.346572 -9.4307 28 2.0000 -0.331175 -9.0117 29 2.0000 -0.315525 -8.5859 30 2.0000 -0.310350 -8.4451 31 2.0000 -0.291331 -7.9275 32 2.0000 -0.287014 -7.8101 33 2.0000 -0.260304 -7.0832 34 2.0000 -0.229982 -6.2581 35 2.0000 -0.223447 -6.0803 36 2.0000 -0.214678 -5.8417 37 0.0000 -0.027286 -0.7425 38 0.0000 -0.017173 -0.4673 39 0.0000 -0.004585 -0.1248 40 0.0000 0.040836 1.1112 41 0.0000 0.045915 1.2494 42 0.0000 0.064010 1.7418 43 0.0000 0.077510 2.1091 44 0.0000 0.079710 2.1690 45 0.0000 0.087454 2.3798 46 0.0000 0.098636 2.6840 47 0.0000 0.105045 2.8584 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.013860 1 C : -0.099831 2 C : -0.019139 3 C : 0.041890 4 C : -0.048371 5 C : -0.011970 6 C : -0.048355 7 C : -0.069047 8 C : 0.126581 9 C : -0.029935 10 H : -0.001587 11 H : -0.001882 12 H : 0.028734 13 H : 0.025876 14 H : 0.031256 15 H : -0.004421 16 H : 0.022630 17 H : 0.011815 18 H : -0.015597 19 H : -0.010239 20 H : 0.027547 21 H : 0.021758 22 H : 0.021965 23 H : 0.014180 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.153799 s : 3.153799 pz : 0.921893 p : 2.827158 px : 0.949956 py : 0.955309 dz2 : 0.009436 d : 0.032903 dxz : 0.007449 dyz : 0.004923 dx2y2 : 0.005721 dxy : 0.005375 1 C s : 3.084577 s : 3.084577 pz : 1.012847 p : 2.972474 px : 0.961099 py : 0.998528 dz2 : 0.010040 d : 0.042779 dxz : 0.005651 dyz : 0.006948 dx2y2 : 0.009852 dxy : 0.010288 2 C s : 3.045637 s : 3.045637 pz : 0.982588 p : 2.939254 px : 0.961630 py : 0.995035 dz2 : 0.008937 d : 0.034248 dxz : 0.005259 dyz : 0.004082 dx2y2 : 0.008392 dxy : 0.007578 3 C s : 2.957778 s : 2.957778 pz : 1.022582 p : 2.957057 px : 0.964069 py : 0.970406 dz2 : 0.010565 d : 0.043275 dxz : 0.006255 dyz : 0.006772 dx2y2 : 0.010009 dxy : 0.009675 4 C s : 3.162733 s : 3.162733 pz : 0.971270 p : 2.851530 px : 0.924492 py : 0.955768 dz2 : 0.004631 d : 0.034108 dxz : 0.004275 dyz : 0.005377 dx2y2 : 0.009353 dxy : 0.010472 5 C s : 3.100071 s : 3.100071 pz : 1.011193 p : 2.887640 px : 0.894185 py : 0.982262 dz2 : 0.003019 d : 0.024259 dxz : 0.002438 dyz : 0.003923 dx2y2 : 0.005870 dxy : 0.009008 6 C s : 3.159940 s : 3.159940 pz : 0.997743 p : 2.855168 px : 0.916438 py : 0.940987 dz2 : 0.004362 d : 0.033246 dxz : 0.004752 dyz : 0.004818 dx2y2 : 0.009080 dxy : 0.010234 7 C s : 3.169925 s : 3.169925 pz : 0.983937 p : 2.865278 px : 0.999895 py : 0.881445 dz2 : 0.002676 d : 0.033845 dxz : 0.007761 dyz : 0.003586 dx2y2 : 0.011107 dxy : 0.008715 8 C s : 2.892659 s : 2.892659 pz : 0.984943 p : 2.946370 px : 0.998385 py : 0.963042 dz2 : 0.005450 d : 0.034390 dxz : 0.007605 dyz : 0.006382 dx2y2 : 0.006860 dxy : 0.008093 9 C s : 3.110254 s : 3.110254 pz : 0.949802 p : 2.896158 px : 0.949059 py : 0.997296 dz2 : 0.008226 d : 0.023523 dxz : 0.005572 dyz : 0.003720 dx2y2 : 0.002500 dxy : 0.003505 10 H s : 0.978310 s : 0.978310 pz : 0.013177 p : 0.023277 px : 0.004638 py : 0.005462 11 H s : 0.980822 s : 0.980822 pz : 0.013126 p : 0.021060 px : 0.004058 py : 0.003876 12 H s : 0.949507 s : 0.949507 pz : 0.005348 p : 0.021759 px : 0.004329 py : 0.012082 13 H s : 0.952530 s : 0.952530 pz : 0.013236 p : 0.021594 px : 0.004268 py : 0.004090 14 H s : 0.946941 s : 0.946941 pz : 0.013066 p : 0.021803 px : 0.004331 py : 0.004406 15 H s : 0.981283 s : 0.981283 pz : 0.005438 p : 0.023137 px : 0.012092 py : 0.005608 16 H s : 0.951760 s : 0.951760 pz : 0.006070 p : 0.025610 px : 0.013060 py : 0.006480 17 H s : 0.963800 s : 0.963800 pz : 0.005636 p : 0.024385 px : 0.011515 py : 0.007234 18 H s : 0.992042 s : 0.992042 pz : 0.005459 p : 0.023554 px : 0.012463 py : 0.005633 19 H s : 0.987242 s : 0.987242 pz : 0.006932 p : 0.022997 px : 0.003888 py : 0.012177 20 H s : 0.950651 s : 0.950651 pz : 0.007168 p : 0.021802 px : 0.006583 py : 0.008050 21 H s : 0.956089 s : 0.956089 pz : 0.010869 p : 0.022152 px : 0.006827 py : 0.004456 22 H s : 0.954318 s : 0.954318 pz : 0.004701 p : 0.023717 px : 0.011472 py : 0.007544 23 H s : 0.961422 s : 0.961422 pz : 0.012980 p : 0.024398 px : 0.005427 py : 0.005991 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.014926 1 C : -0.040183 2 C : -0.022118 3 C : -0.048647 4 C : -0.018734 5 C : -0.060882 6 C : -0.033257 7 C : -0.038927 8 C : -0.037869 9 C : -0.072945 10 H : 0.023276 11 H : 0.028159 12 H : 0.026911 13 H : 0.031798 14 H : 0.042487 15 H : 0.022096 16 H : 0.022024 17 H : 0.022874 18 H : 0.021265 19 H : 0.024634 20 H : 0.044200 21 H : 0.035857 22 H : 0.022907 23 H : 0.020003 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.883807 s : 2.883807 pz : 1.066804 p : 3.044333 px : 1.017293 py : 0.960236 dz2 : 0.026358 d : 0.086786 dxz : 0.021727 dyz : 0.011890 dx2y2 : 0.013032 dxy : 0.013779 1 C s : 2.832800 s : 2.832800 pz : 1.048750 p : 3.099455 px : 1.022052 py : 1.028653 dz2 : 0.027576 d : 0.107928 dxz : 0.011771 dyz : 0.017812 dx2y2 : 0.023165 dxy : 0.027605 2 C s : 2.846002 s : 2.846002 pz : 1.050094 p : 3.087828 px : 1.003037 py : 1.034697 dz2 : 0.024041 d : 0.088288 dxz : 0.012208 dyz : 0.009899 dx2y2 : 0.021715 dxy : 0.020425 3 C s : 2.827166 s : 2.827166 pz : 1.043701 p : 3.111277 px : 1.034966 py : 1.032610 dz2 : 0.028005 d : 0.110205 dxz : 0.014157 dyz : 0.017092 dx2y2 : 0.025096 dxy : 0.025854 4 C s : 2.870945 s : 2.870945 pz : 0.977620 p : 3.056253 px : 1.025597 py : 1.053036 dz2 : 0.010395 d : 0.091536 dxz : 0.010857 dyz : 0.013601 dx2y2 : 0.026142 dxy : 0.030541 5 C s : 2.876675 s : 2.876675 pz : 1.013597 p : 3.114987 px : 1.042748 py : 1.058642 dz2 : 0.007103 d : 0.069221 dxz : 0.007027 dyz : 0.011097 dx2y2 : 0.017814 dxy : 0.026181 6 C s : 2.866223 s : 2.866223 pz : 1.000809 p : 3.076882 px : 1.067660 py : 1.008413 dz2 : 0.010058 d : 0.090152 dxz : 0.011992 dyz : 0.011840 dx2y2 : 0.028098 dxy : 0.028164 7 C s : 2.866251 s : 2.866251 pz : 0.991832 p : 3.082153 px : 1.061778 py : 1.028543 dz2 : 0.006551 d : 0.090522 dxz : 0.017267 dyz : 0.009507 dx2y2 : 0.031686 dxy : 0.025512 8 C s : 2.837233 s : 2.837233 pz : 1.049613 p : 3.109465 px : 1.034785 py : 1.025067 dz2 : 0.013332 d : 0.091172 dxz : 0.020205 dyz : 0.017929 dx2y2 : 0.019731 dxy : 0.019976 9 C s : 2.887535 s : 2.887535 pz : 1.062057 p : 3.118725 px : 1.040122 py : 1.016546 dz2 : 0.023490 d : 0.066685 dxz : 0.017556 dyz : 0.009590 dx2y2 : 0.006284 dxy : 0.009766 10 H s : 0.906758 s : 0.906758 pz : 0.039119 p : 0.069966 px : 0.014664 py : 0.016183 11 H s : 0.905663 s : 0.905663 pz : 0.040106 p : 0.066179 px : 0.012837 py : 0.013236 12 H s : 0.905842 s : 0.905842 pz : 0.015341 p : 0.067247 px : 0.013900 py : 0.038006 13 H s : 0.901425 s : 0.901425 pz : 0.041419 p : 0.066778 px : 0.013551 py : 0.011807 14 H s : 0.890355 s : 0.890355 pz : 0.039802 p : 0.067158 px : 0.013405 py : 0.013950 15 H s : 0.908189 s : 0.908189 pz : 0.015908 p : 0.069715 px : 0.037399 py : 0.016408 16 H s : 0.903665 s : 0.903665 pz : 0.017724 p : 0.074311 px : 0.038643 py : 0.017944 17 H s : 0.906848 s : 0.906848 pz : 0.016373 p : 0.070278 px : 0.033998 py : 0.019907 18 H s : 0.906850 s : 0.906850 pz : 0.016948 p : 0.071885 px : 0.035825 py : 0.019112 19 H s : 0.905676 s : 0.905676 pz : 0.020885 p : 0.069690 px : 0.012949 py : 0.035857 20 H s : 0.893436 s : 0.893436 pz : 0.019922 p : 0.062364 px : 0.017947 py : 0.024495 21 H s : 0.899298 s : 0.899298 pz : 0.032684 p : 0.064846 px : 0.019903 py : 0.012259 22 H s : 0.907978 s : 0.907978 pz : 0.012635 p : 0.069114 px : 0.033960 py : 0.022520 23 H s : 0.909429 s : 0.909429 pz : 0.037900 p : 0.070568 px : 0.014943 py : 0.017726 ***************************** * 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 6.0139 6.0000 -0.0139 4.0303 4.0303 0.0000 1 C 6.0998 6.0000 -0.0998 4.0976 4.0976 -0.0000 2 C 6.0191 6.0000 -0.0191 4.0629 4.0629 -0.0000 3 C 5.9581 6.0000 0.0419 3.9360 3.9360 0.0000 4 C 6.0484 6.0000 -0.0484 4.0436 4.0436 -0.0000 5 C 6.0120 6.0000 -0.0120 3.9661 3.9661 -0.0000 6 C 6.0484 6.0000 -0.0484 3.9607 3.9607 0.0000 7 C 6.0690 6.0000 -0.0690 4.0364 4.0364 0.0000 8 C 5.8734 6.0000 0.1266 3.8943 3.8943 -0.0000 9 C 6.0299 6.0000 -0.0299 3.9382 3.9382 0.0000 10 H 1.0016 1.0000 -0.0016 0.9890 0.9890 0.0000 11 H 1.0019 1.0000 -0.0019 0.9880 0.9880 0.0000 12 H 0.9713 1.0000 0.0287 0.9834 0.9834 -0.0000 13 H 0.9741 1.0000 0.0259 0.9900 0.9900 -0.0000 14 H 0.9687 1.0000 0.0313 0.9810 0.9810 0.0000 15 H 1.0044 1.0000 -0.0044 0.9814 0.9814 -0.0000 16 H 0.9774 1.0000 0.0226 0.9932 0.9932 -0.0000 17 H 0.9882 1.0000 0.0118 0.9722 0.9722 -0.0000 18 H 1.0156 1.0000 -0.0156 0.9891 0.9891 0.0000 19 H 1.0102 1.0000 -0.0102 0.9801 0.9801 0.0000 20 H 0.9725 1.0000 0.0275 0.9814 0.9814 -0.0000 21 H 0.9782 1.0000 0.0218 0.9943 0.9943 0.0000 22 H 0.9780 1.0000 0.0220 0.9740 0.9740 0.0000 23 H 0.9858 1.0000 0.0142 0.9853 0.9853 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0206 B( 0-C , 9-C ) : 1.9988 B( 0-C , 10-H ) : 0.9495 B( 1-C , 2-C ) : 1.0323 B( 1-C , 8-C ) : 1.0450 B( 1-C , 11-H ) : 0.9055 B( 2-C , 3-C ) : 1.1028 B( 2-C , 12-H ) : 0.9146 B( 2-C , 13-H ) : 0.9140 B( 3-C , 4-C ) : 0.9963 B( 3-C , 6-C ) : 0.9579 B( 3-C , 14-H ) : 0.8616 B( 4-C , 5-C ) : 2.0189 B( 4-C , 15-H ) : 0.9577 B( 5-C , 16-H ) : 0.9241 B( 5-C , 17-H ) : 0.9405 B( 6-C , 7-C ) : 1.9247 B( 6-C , 18-H ) : 0.9611 B( 7-C , 8-C ) : 1.0399 B( 7-C , 19-H ) : 0.9591 B( 8-C , 20-H ) : 0.9009 B( 8-C , 21-H ) : 0.9047 B( 9-C , 22-H ) : 0.9447 B( 9-C , 23-H ) : 0.9446 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.181 sec Sum of individual times .... 2.074 sec ( 95.1%) SCF preparation .... 0.427 sec ( 19.6%) Fock matrix formation .... 1.465 sec ( 67.2%) Startup .... 0.003 sec ( 0.2% of F) Split-RI-J .... 0.513 sec ( 35.0% of F) XC integration .... 0.982 sec ( 67.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.297 sec ( 30.3% of XC) Density eval. .... 0.189 sec ( 19.3% of XC) XC-Functional eval. .... 0.049 sec ( 5.0% of XC) XC-Potential eval. .... 0.218 sec ( 22.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.019 sec ( 0.9%) Total Energy calculation .... 0.010 sec ( 0.5%) Population analysis .... 0.008 sec ( 0.4%) Orbital Transformation .... 0.014 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.074 sec ( 3.4%) SOSCF solution .... 0.055 sec ( 2.5%) Finished LeanSCF after 2.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.025063008 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.619810891402 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000483163 0.000209117 0.000006487 2 C : 0.000259357 -0.000039399 -0.000094035 3 C : -0.000039484 0.000222554 0.000049651 4 C : -0.000295778 0.000015890 -0.000157819 5 C : -0.000458866 0.000216674 -0.000063096 6 C : -0.000324309 0.000448645 0.000110343 7 C : -0.000289306 -0.000391291 0.000039317 8 C : -0.000039707 -0.000550000 0.000176351 9 C : 0.000217666 -0.000389098 0.000143041 10 C : 0.000465580 0.000214646 -0.000222501 11 H : 0.000128300 0.000063867 0.000032440 12 H : 0.000086761 -0.000000782 -0.000069628 13 H : -0.000009092 0.000124771 -0.000020839 14 H : -0.000005419 0.000032154 0.000055571 15 H : -0.000099296 0.000000115 -0.000104612 16 H : -0.000115046 0.000038688 -0.000018369 17 H : -0.000092338 0.000125702 0.000042435 18 H : -0.000067579 0.000071731 0.000025784 19 H : -0.000099104 -0.000118747 0.000023605 20 H : -0.000017795 -0.000134066 0.000056177 21 H : 0.000059307 -0.000147232 0.000006534 22 H : 0.000069558 -0.000097559 0.000078089 23 H : 0.000073493 0.000037363 -0.000024990 24 H : 0.000109933 0.000046256 -0.000069936 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 ... 0.0015655815 RMS gradient ... 0.0001845056 MAX gradient ... 0.0005499998 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001071355 0.008411631 0.026319449 2 C : -0.016931031 -0.029527507 -0.015354117 3 C : -0.007393123 0.008831924 0.013621512 4 C : -0.001244968 -0.007880954 -0.019070076 5 C : -0.003111516 0.007826243 0.010097749 6 C : 0.013017846 -0.008554677 -0.004276254 7 C : 0.011512309 0.000232455 0.014594587 8 C : -0.015029698 0.007444300 -0.008682943 9 C : -0.003351884 0.024728050 0.012505124 10 C : 0.000365028 -0.001658924 -0.012582885 11 H : -0.000751537 -0.002514994 -0.014693686 12 H : -0.002975909 0.002910199 0.004857833 13 H : -0.001187775 -0.001158932 -0.004528839 14 H : -0.000023095 -0.011170108 0.000362934 15 H : 0.004978313 0.001433846 0.005539917 16 H : 0.014237213 0.005005317 0.003237209 17 H : -0.012108074 -0.007158263 -0.004451631 18 H : 0.011781549 -0.008902457 -0.004133060 19 H : 0.016585571 0.006759878 -0.001536467 20 H : 0.002753476 0.010273499 -0.006668532 21 H : -0.001575294 -0.005684176 -0.009281631 22 H : 0.000140245 0.003126208 -0.001845711 23 H : -0.007087242 -0.004665166 0.000496700 24 H : -0.001529050 0.001892609 0.015472816 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0003100330 0.0000713591 0.0003549240 Norm of the Cartesian gradient ... 0.0841055913 RMS gradient ... 0.0099119390 MAX gradient ... 0.0295275068 ------- TIMINGS ------- Total SCF gradient time .... 0.719 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.026 sec ( 3.6%) RI-J Coulomb gradient .... 0.146 sec ( 20.3%) XC gradient .... 0.513 sec ( 71.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.619810891 Eh Current gradient norm .... 0.084105591 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 .... 0.936751841 Lowest eigenvalues of augmented Hessian: -0.027191095 0.012181942 0.014062915 0.015246238 0.022323242 Length of the computed step .... 0.373625386 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.011182 iter: 5 x= -0.040064 g= 3.660353 f(x)= 0.066852 iter: 10 x= -0.056271 g= 1.057620 f(x)= 0.000000 The output lambda is .... -0.056271 (11 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0278543007 Transforming coordinates: Iter 0: RMS(Cart)= 0.1219659005 RMS(Int)= 0.8239896595 Iter 5: RMS(Cart)= 0.0000000865 RMS(Int)= 0.0000000366 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0088880951 0.0001000000 NO MAX gradient 0.0288408358 0.0003000000 NO RMS step 0.0278543007 0.0020000000 NO MAX step 0.0799999278 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0307 Max(Angles) 4.16 Max(Dihed) 4.58 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) 1.5078 -0.004823 0.0055 1.5133 2. B(C 2,C 1) 1.5272 -0.017366 0.0218 1.5490 3. B(C 3,C 2) 1.5164 -0.022950 0.0267 1.5431 4. B(C 4,C 3) 1.4877 -0.025511 0.0274 1.5151 5. B(C 5,C 4) 1.3245 -0.027026 0.0168 1.3413 6. B(C 6,C 3) 1.5009 -0.014607 0.0164 1.5173 7. B(C 7,C 6) 1.3259 -0.028841 0.0180 1.3439 8. B(C 8,C 7) 1.4895 -0.015131 0.0162 1.5057 9. B(C 8,C 1) 1.5023 -0.027369 0.0307 1.5330 10. B(C 9,C 0) 1.3407 -0.008805 0.0058 1.3465 11. B(H 10,C 0) 1.0834 -0.014709 0.0183 1.1017 12. B(H 11,C 1) 1.1020 -0.004854 0.0064 1.1084 13. B(H 12,C 2) 1.1067 0.000381 -0.0005 1.1062 14. B(H 13,C 2) 1.1103 0.001078 -0.0015 1.1089 15. B(H 14,C 3) 1.1071 -0.005061 0.0068 1.1139 16. B(H 15,C 4) 1.0834 -0.015388 0.0192 1.1026 17. B(H 16,C 5) 1.0766 -0.014698 0.0179 1.0945 18. B(H 17,C 5) 1.0800 -0.015221 0.0187 1.0987 19. B(H 18,C 6) 1.0784 -0.017865 0.0219 1.1003 20. B(H 19,C 7) 1.0857 -0.012364 0.0155 1.1012 21. B(H 20,C 8) 1.1291 0.008354 -0.0120 1.1171 22. B(H 21,C 8) 1.1111 -0.001239 0.0017 1.1127 23. B(H 22,C 9) 1.0886 -0.008275 0.0105 1.0991 24. B(H 23,C 9) 1.0814 -0.014565 0.0180 1.0994 25. A(C 9,C 0,H 10) 120.74 0.004857 -0.54 120.20 26. A(C 1,C 0,C 9) 120.98 -0.014889 1.91 122.88 27. A(C 1,C 0,H 10) 118.28 0.010031 -1.36 116.92 28. A(C 0,C 1,C 2) 107.41 -0.008944 2.05 109.45 29. A(C 2,C 1,C 8) 109.61 0.006203 -0.35 109.27 30. A(C 0,C 1,H 11) 109.81 0.005061 -1.15 108.67 31. A(C 2,C 1,H 11) 107.43 -0.001506 0.01 107.44 32. A(C 0,C 1,C 8) 110.17 -0.004413 1.01 111.19 33. A(C 8,C 1,H 11) 112.25 0.003162 -1.45 110.80 34. A(C 3,C 2,H 13) 107.62 -0.004941 0.44 108.06 35. A(H 12,C 2,H 13) 114.28 0.008923 -2.43 111.86 36. A(C 1,C 2,C 3) 105.86 -0.012536 2.45 108.31 37. A(C 1,C 2,H 13) 107.49 0.003174 -0.08 107.41 38. A(C 1,C 2,H 12) 109.68 0.003118 -0.24 109.45 39. A(C 3,C 2,H 12) 111.48 0.000607 0.23 111.71 40. A(C 2,C 3,C 4) 109.93 -0.018131 4.16 114.09 41. A(C 4,C 3,C 6) 110.90 0.005883 -0.78 110.12 42. A(C 4,C 3,H 14) 111.69 0.007016 -2.14 109.55 43. A(C 2,C 3,H 14) 107.80 0.003265 -0.77 107.03 44. A(C 2,C 3,C 6) 104.85 -0.000876 1.36 106.21 45. A(C 6,C 3,H 14) 111.40 0.001703 -1.47 109.93 46. A(C 5,C 4,H 15) 120.27 0.012239 -1.49 118.78 47. A(C 3,C 4,H 15) 116.58 0.009747 -1.26 115.32 48. A(C 3,C 4,C 5) 123.15 -0.021986 2.75 125.90 49. A(H 16,C 5,H 17) 117.17 0.002077 -0.32 116.86 50. A(C 4,C 5,H 17) 119.76 -0.001655 0.24 120.00 51. A(C 4,C 5,H 16) 123.06 -0.000422 0.08 123.14 52. A(C 3,C 6,H 18) 118.49 0.000823 -0.26 118.23 53. A(C 3,C 6,C 7) 122.74 0.001196 0.11 122.86 54. A(C 7,C 6,H 18) 118.77 -0.002019 0.14 118.91 55. A(C 6,C 7,C 8) 123.56 -0.001221 0.38 123.94 56. A(C 8,C 7,H 19) 116.40 -0.001157 0.05 116.45 57. A(C 6,C 7,H 19) 120.04 0.002378 -0.43 119.61 58. A(C 1,C 8,C 7) 111.59 -0.005375 1.21 112.80 59. A(H 20,C 8,H 21) 107.29 0.002824 -0.99 106.30 60. A(C 7,C 8,H 21) 112.00 0.004782 -1.00 111.00 61. A(C 1,C 8,H 21) 110.28 -0.001507 0.07 110.35 62. A(C 7,C 8,H 20) 106.83 -0.001315 0.48 107.31 63. A(C 1,C 8,H 20) 108.63 0.000857 0.19 108.82 64. A(H 22,C 9,H 23) 119.79 0.005183 -0.80 119.00 65. A(C 0,C 9,H 23) 117.69 -0.006572 0.94 118.62 66. A(C 0,C 9,H 22) 122.52 0.001389 -0.14 122.38 67. D(C 8,C 1,C 0,H 10) -60.00 0.000814 -1.00 -61.00 68. D(C 2,C 1,C 0,H 10) 59.34 0.000454 0.38 59.72 69. D(H 11,C 1,C 0,C 9) -4.14 -0.003232 0.99 -3.15 70. D(C 2,C 1,C 0,C 9) -120.66 0.000874 0.44 -120.22 71. D(C 8,C 1,C 0,C 9) 120.00 0.001234 -0.94 119.06 72. D(C 3,C 2,C 1,C 8) -71.00 -0.008837 3.76 -67.24 73. D(C 3,C 2,C 1,C 0) 169.31 -0.001763 1.53 170.84 74. D(H 12,C 2,C 1,H 11) -69.17 0.002659 0.23 -68.94 75. D(H 12,C 2,C 1,C 0) 48.91 0.003121 -0.04 48.88 76. D(H 12,C 2,C 1,C 8) 168.61 -0.003954 2.19 170.80 77. D(C 3,C 2,C 1,H 11) 51.23 -0.002225 1.80 53.02 78. D(C 4,C 3,C 2,H 13) 68.86 0.006248 -2.63 66.23 79. D(C 4,C 3,C 2,C 1) -176.42 0.001592 -1.34 -177.77 80. D(C 6,C 3,C 2,C 1) 64.32 0.004346 -3.30 61.02 81. D(C 4,C 3,C 2,H 12) -57.21 -0.001963 -0.01 -57.22 82. D(C 6,C 3,C 2,H 13) -50.39 0.009002 -4.58 -54.98 83. D(C 6,C 3,C 2,H 12) -176.46 0.000791 -1.97 -178.43 84. D(H 15,C 4,C 3,C 6) -60.05 -0.004959 2.06 -57.99 85. D(C 5,C 4,C 3,H 14) -115.15 0.006121 -2.09 -117.23 86. D(H 15,C 4,C 3,C 2) -175.53 0.003477 -1.62 -177.15 87. D(C 5,C 4,C 3,C 6) 119.95 -0.005740 2.01 121.96 88. D(C 5,C 4,C 3,C 2) 4.47 0.002696 -1.67 2.80 89. D(H 17,C 5,C 4,H 15) -0.00 -0.000664 0.12 0.12 90. D(H 17,C 5,C 4,C 3) 180.00 0.000144 0.17 180.17 91. D(H 16,C 5,C 4,H 15) 180.00 -0.000396 -0.03 179.97 92. D(H 16,C 5,C 4,C 3) -0.00 0.000412 0.02 0.02 93. D(H 18,C 6,C 3,C 2) 148.51 -0.009010 2.75 151.26 94. D(C 7,C 6,C 3,H 14) 84.84 -0.004787 2.25 87.09 95. D(C 7,C 6,C 3,C 4) -150.09 0.010027 -2.22 -152.31 96. D(H 18,C 6,C 3,C 4) 29.91 0.009995 -2.58 27.33 97. D(C 7,C 6,C 3,C 2) -31.49 -0.008978 3.10 -28.38 98. D(H 19,C 7,C 6,H 18) -0.00 0.002254 -0.81 -0.81 99. D(H 19,C 7,C 6,C 3) -180.00 0.002223 -1.17 -181.17 100. D(C 8,C 7,C 6,H 18) 180.00 0.001250 -0.50 179.50 101. D(C 8,C 7,C 6,C 3) 0.00 0.001218 -0.86 -0.86 102. D(H 21,C 8,C 7,C 6) 121.43 -0.001785 0.07 121.49 103. D(H 20,C 8,C 7,H 19) 58.63 0.002478 -1.08 57.55 104. D(H 20,C 8,C 7,C 6) -121.37 0.003449 -1.39 -122.76 105. D(C 1,C 8,C 7,H 19) 177.23 -0.000304 0.12 177.35 106. D(C 1,C 8,C 7,C 6) -2.77 0.000667 -0.19 -2.96 107. D(H 20,C 8,C 1,H 11) 35.80 -0.001990 1.07 36.87 108. D(H 20,C 8,C 1,C 2) 155.10 0.002289 -0.07 155.03 109. D(H 20,C 8,C 1,C 0) -86.92 -0.007528 2.83 -84.09 110. D(C 7,C 8,C 1,H 11) -81.72 0.002240 -0.34 -82.06 111. D(C 7,C 8,C 1,C 2) 37.58 0.006519 -1.49 36.10 112. D(C 7,C 8,C 1,C 0) 155.56 -0.003299 1.41 156.98 113. D(H 23,C 9,C 0,H 10) 180.00 0.000595 -0.20 179.80 114. D(H 23,C 9,C 0,C 1) 0.00 0.000165 -0.25 -0.25 115. D(H 22,C 9,C 0,H 10) -0.00 0.000745 -0.29 -0.29 116. D(H 22,C 9,C 0,C 1) 180.00 0.000314 -0.34 179.66 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.976 %) Internal coordinates : 0.000 s ( 1.383 %) B/P matrices and projection : 0.003 s (57.079 %) Hessian update/contruction : 0.000 s ( 5.411 %) Making the step : 0.001 s (27.136 %) Converting the step to Cartesian: 0.000 s ( 1.668 %) Storing new data : 0.000 s ( 0.488 %) Checking convergence : 0.000 s ( 0.386 %) Final printing : 0.000 s ( 5.431 %) Total time : 0.005 s Time for energy+gradient : 5.802 s Time for complete geometry iter : 6.434 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.401126 0.478461 -0.090714 C 1.101565 -0.250010 -0.356248 C -0.086599 0.629104 0.107272 C -1.394201 -0.028052 -0.382135 C -2.645148 0.757296 -0.044645 C -2.683807 1.948903 0.569902 C -1.449122 -1.396574 0.270685 C -0.347097 -2.083011 0.617410 C 1.056928 -1.590957 0.385575 C 3.273066 0.797092 -1.065972 H 2.616851 0.748323 0.955414 H 0.996368 -0.400991 -1.449239 H 0.032991 1.652066 -0.296264 H -0.092071 0.620752 1.216095 H -1.310838 -0.138377 -1.487451 H -3.594701 0.282105 -0.341665 H -1.786045 2.483558 0.895608 H -3.649708 2.432631 0.770324 H -2.436547 -1.838348 0.471708 H -0.448564 -3.064469 1.106334 H 1.581346 -2.361022 -0.230766 H 1.618689 -1.522230 1.343648 H 4.212217 1.331348 -0.864396 H 3.033301 0.512402 -2.100480 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.537471 0.904159 -0.171425 1 C 6.0000 0 12.011 2.081657 -0.472451 -0.673211 2 C 6.0000 0 12.011 -0.163648 1.188835 0.202715 3 C 6.0000 0 12.011 -2.634657 -0.053010 -0.722131 4 C 6.0000 0 12.011 -4.998606 1.431082 -0.084367 5 C 6.0000 0 12.011 -5.071660 3.682892 1.076959 6 C 6.0000 0 12.011 -2.738444 -2.639142 0.511520 7 C 6.0000 0 12.011 -0.655918 -3.936321 1.166736 8 C 6.0000 0 12.011 1.997305 -3.006472 0.728630 9 C 6.0000 0 12.011 6.185198 1.506286 -2.014396 10 H 1.0000 0 1.008 4.945132 1.414125 1.805470 11 H 1.0000 0 1.008 1.882863 -0.757763 -2.738664 12 H 1.0000 0 1.008 0.062344 3.121952 -0.559857 13 H 1.0000 0 1.008 -0.173990 1.173052 2.298087 14 H 1.0000 0 1.008 -2.477124 -0.261495 -2.810875 15 H 1.0000 0 1.008 -6.793001 0.533101 -0.645653 16 H 1.0000 0 1.008 -3.375136 4.693245 1.692455 17 H 1.0000 0 1.008 -6.896948 4.597007 1.455702 18 H 1.0000 0 1.008 -4.604406 -3.473974 0.891399 19 H 1.0000 0 1.008 -0.847664 -5.791007 2.090668 20 H 1.0000 0 1.008 2.988310 -4.461685 -0.436085 21 H 1.0000 0 1.008 3.058879 -2.876598 2.539126 22 H 1.0000 0 1.008 7.959937 2.515882 -1.633471 23 H 1.0000 0 1.008 5.732107 0.968299 -3.969332 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.513286383801 0.00000000 0.00000000 C 2 1 0 1.549008334325 109.45145419 0.00000000 C 3 2 1 1.543112508479 108.26328865 170.83602329 C 4 3 2 1.515104297021 114.09486140 182.26427913 C 5 4 3 1.341301221076 125.89848893 2.78838553 C 4 3 2 1.517248234315 106.16067056 60.97027573 C 7 4 3 1.343828765554 122.82434246 331.61257852 C 8 7 4 1.505706292313 123.91963312 359.14202800 C 1 2 3 1.346452015349 122.88437674 239.79579376 H 1 2 3 1.101701899211 116.91627196 59.73809967 H 2 1 3 1.108372755315 108.66976650 117.04597044 H 3 2 1 1.106161441978 109.43609977 48.87552471 H 3 2 1 1.108868315397 107.38168294 287.26538145 H 4 3 2 1.113931731148 107.06556023 303.60951913 H 5 4 3 1.102577670519 115.31895788 182.85118348 H 6 5 4 1.094494094315 123.13969761 0.02576063 H 6 5 4 1.098693327615 120.00378349 180.17715155 H 7 4 3 1.100264263295 118.24581944 151.24803037 H 8 7 4 1.101181380562 119.62122990 178.82252085 H 9 8 7 1.117090196526 107.30295222 237.23454005 H 9 8 7 1.112745646184 110.99979137 121.48634606 H 10 1 2 1.099121169191 122.37922868 179.65478770 H 10 1 2 1.099427984370 118.62290702 359.74409426 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.859696827576 0.00000000 0.00000000 C 2 1 0 2.927201531035 109.45145419 0.00000000 C 3 2 1 2.916060034854 108.26328865 170.83602329 C 4 3 2 2.863132185696 114.09486140 182.26427913 C 5 4 3 2.534691970928 125.89848893 2.78838553 C 4 3 2 2.867183640031 106.16067056 60.97027573 C 7 4 3 2.539468337783 122.82434246 331.61257852 C 8 7 4 2.845372530594 123.91963312 359.14202800 C 1 2 3 2.544425561476 122.88437674 239.79579376 H 1 2 3 2.081914870729 116.91627196 59.73809967 H 2 1 3 2.094520961846 108.66976650 117.04597044 H 3 2 1 2.090342185242 109.43609977 48.87552471 H 3 2 1 2.095457434682 107.38168294 287.26538145 H 4 3 2 2.105025903755 107.06556023 303.60951913 H 5 4 3 2.083569838658 115.31895788 182.85118348 H 6 5 4 2.068294093449 123.13969761 0.02576063 H 6 5 4 2.076229494360 120.00378349 180.17715155 H 7 4 3 2.079198132568 118.24581944 151.24803037 H 8 7 4 2.080931233035 119.62122990 178.82252085 H 9 8 7 2.110994538323 107.30295222 237.23454005 H 9 8 7 2.102784528000 110.99979137 121.48634606 H 10 1 2 2.077037997767 122.37922868 179.65478770 H 10 1 2 2.077617794429 118.62290702 359.74409426 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4773 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12001 la=0 lb=0: 1581 shell pairs la=1 lb=0: 1794 shell pairs la=1 lb=1: 536 shell pairs la=2 lb=0: 515 shell pairs la=2 lb=1: 299 shell pairs la=2 lb=2: 48 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.72 MB left = 4086.28 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.113113747200 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.879e-04 Time for diagonalization ... 0.003 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 ... 0.004 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 ... 104596 Total number of batches ... 1649 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6034141498806775 0.00e+00 1.38e-03 1.74e-02 3.09e-02 0.700 0.1 2 -388.6053272643837317 -1.91e-03 1.20e-03 1.46e-02 2.36e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6067451193357556 -1.42e-03 9.00e-04 1.06e-02 1.70e-02 0.700 0.1 4 -388.6077383816789279 -9.93e-04 2.19e-03 2.59e-02 1.20e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6100639936148582 -2.33e-03 9.49e-05 7.58e-04 5.47e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6100659374087627 -1.94e-06 8.01e-05 6.83e-04 9.17e-05 0.1 7 -388.6100654536962793 4.84e-07 4.58e-05 3.93e-04 1.30e-04 0.1 8 -388.6100666909044321 -1.24e-06 2.53e-05 2.40e-04 4.63e-05 0.1 9 -388.6100664708063732 2.20e-07 1.87e-05 1.82e-04 1.12e-04 0.1 10 -388.6100667312589394 -2.60e-07 4.09e-06 2.48e-05 4.06e-06 0.1 11 -388.6100667291992750 2.06e-09 2.48e-06 1.48e-05 6.45e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61006673146539 Eh -10574.61752 eV Components: Nuclear Repulsion : 502.11311374719969 Eh 13663.19245 eV Electronic Energy : -890.72318047866509 Eh -24237.80997 eV One Electron Energy: -1518.37787613945761 Eh -41317.16253 eV Two Electron Energy: 627.65469566079253 Eh 17079.35257 eV Virial components: Potential Energy : -772.56280465064026 Eh -21022.50268 eV Kinetic Energy : 383.95273791917487 Eh 10447.88516 eV Virial Ratio : 2.01212995338315 DFT components: N(Alpha) : 37.000049572400 electrons N(Beta) : 37.000049572400 electrons N(Total) : 74.000099144801 electrons E(X) : -56.329354745631 Eh E(C) : -2.429668780129 Eh E(XC) : -58.759023525760 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.0597e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4842e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.4790e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.4654e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.4476e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.6356e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024384053 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.634450784543 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000457246 0.000200763 0.000001391 2 C : 0.000246004 -0.000018832 -0.000088723 3 C : -0.000009132 0.000231913 0.000035814 4 C : -0.000283657 0.000025829 -0.000153309 5 C : -0.000448596 0.000202081 -0.000060412 6 C : -0.000338386 0.000424010 0.000112649 7 C : -0.000288672 -0.000383378 0.000038690 8 C : -0.000042378 -0.000539734 0.000172564 9 C : 0.000206467 -0.000384841 0.000140010 10 C : 0.000450990 0.000198010 -0.000213862 11 H : 0.000123858 0.000061333 0.000031636 12 H : 0.000083575 0.000003213 -0.000069025 13 H : 0.000003794 0.000126967 -0.000025368 14 H : 0.000007346 0.000044820 0.000060401 15 H : -0.000093822 0.000004938 -0.000100619 16 H : -0.000110732 0.000035929 -0.000017102 17 H : -0.000084666 0.000115742 0.000042117 18 H : -0.000061495 0.000063637 0.000024460 19 H : -0.000094186 -0.000114659 0.000023247 20 H : -0.000018540 -0.000128841 0.000053943 21 H : 0.000055503 -0.000145604 0.000005093 22 H : 0.000065060 -0.000098512 0.000077690 23 H : 0.000071067 0.000034180 -0.000023666 24 H : 0.000103349 0.000041037 -0.000067620 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 ... 0.0015206257 RMS gradient ... 0.0001792075 MAX gradient ... 0.0005397344 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000401411 0.004461492 0.012210264 2 C : -0.004483107 -0.015834587 -0.011935122 3 C : 0.000339410 0.009846080 0.010881671 4 C : -0.002623856 -0.006051380 -0.016708209 5 C : -0.006084862 0.000654854 0.004266063 6 C : 0.005963075 0.000655083 0.000086176 7 C : 0.003965587 0.004718384 0.007269927 8 C : -0.004283931 0.000211942 -0.004102787 9 C : 0.003331208 0.009504735 0.009200892 10 C : 0.003354259 0.000853244 -0.005930023 11 H : 0.000448944 -0.000245601 -0.003020496 12 H : -0.001248295 0.002201488 0.001527622 13 H : 0.000533363 -0.002047025 -0.002356915 14 H : 0.000802786 -0.007717208 -0.000917010 15 H : 0.004081454 0.000779614 0.001895361 16 H : 0.001768375 0.001380951 0.000549101 17 H : -0.003716158 -0.001518219 -0.000931582 18 H : 0.001126034 -0.001635551 -0.000878776 19 H : 0.002466869 0.000539020 0.000712940 20 H : 0.001034698 0.001238511 -0.001005866 21 H : -0.002909529 -0.001743581 -0.004124034 22 H : 0.000524814 0.001281653 -0.001041745 23 H : -0.001056067 -0.000619559 0.000925813 24 H : -0.002933662 -0.000914340 0.003426735 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002025620 0.0002087617 0.0002665519 Norm of the Cartesian gradient ... 0.0421209760 RMS gradient ... 0.0049640046 MAX gradient ... 0.0167082092 ------- TIMINGS ------- Total SCF gradient time .... 0.699 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.026 sec ( 3.7%) RI-J Coulomb gradient .... 0.147 sec ( 21.0%) XC gradient .... 0.492 sec ( 70.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.634450785 Eh Current gradient norm .... 0.042120976 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 .... 0.959152139 Lowest eigenvalues of augmented Hessian: -0.005059952 0.012181905 0.014059802 0.015354415 0.022337874 Length of the computed step .... 0.294938345 The final length of the internal step .... 0.294938345 Converting the step to Cartesian space: Initial RMS(Int)= 0.0273843379 Transforming coordinates: Iter 0: RMS(Cart)= 0.0634847621 RMS(Int)= 0.8185021382 Iter 5: RMS(Cart)= 0.0000000535 RMS(Int)= 0.0000000453 done Storing new coordinates .... done The predicted energy change is .... -0.002750055 Previously predicted energy change .... -0.014516693 Actually observed energy change .... -0.014639893 Ratio of predicted to observed change .... 1.008486807 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0146398931 0.0000050000 NO RMS gradient 0.0023686790 0.0001000000 NO MAX gradient 0.0081755529 0.0003000000 NO RMS step 0.0273843379 0.0020000000 NO MAX step 0.1115035130 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0138 Max(Angles) 2.44 Max(Dihed) 6.39 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) 1.5133 0.002537 -0.0043 1.5090 2. B(C 2,C 1) 1.5490 -0.002019 0.0044 1.5534 3. B(C 3,C 2) 1.5431 0.000223 0.0015 1.5447 4. B(C 4,C 3) 1.5151 0.001228 -0.0016 1.5135 5. B(C 5,C 4) 1.3413 -0.003101 0.0032 1.3445 6. B(C 6,C 3) 1.5172 -0.002868 0.0051 1.5224 7. B(C 7,C 6) 1.3438 -0.005077 0.0044 1.3483 8. B(C 8,C 7) 1.5057 -0.002451 0.0028 1.5085 9. B(C 8,C 1) 1.5331 -0.008176 0.0138 1.5470 10. B(C 9,C 0) 1.3465 0.000563 -0.0003 1.3461 11. B(H 10,C 0) 1.1017 -0.002838 0.0054 1.1071 12. B(H 11,C 1) 1.1084 -0.001688 0.0034 1.1118 13. B(H 12,C 2) 1.1062 -0.000976 0.0020 1.1081 14. B(H 13,C 2) 1.1089 -0.000862 0.0018 1.1106 15. B(H 14,C 3) 1.1139 -0.001651 0.0034 1.1173 16. B(H 15,C 4) 1.1026 -0.002268 0.0043 1.1069 17. B(H 16,C 5) 1.0945 -0.004065 0.0075 1.1020 18. B(H 17,C 5) 1.0987 -0.001871 0.0036 1.1022 19. B(H 18,C 6) 1.1003 -0.002300 0.0043 1.1046 20. B(H 19,C 7) 1.1012 -0.001647 0.0032 1.1043 21. B(H 20,C 8) 1.1171 0.002113 -0.0046 1.1125 22. B(H 21,C 8) 1.1127 -0.000556 0.0011 1.1139 23. B(H 22,C 9) 1.0991 -0.001032 0.0020 1.1011 24. B(H 23,C 9) 1.0994 -0.002352 0.0045 1.1039 25. A(C 9,C 0,H 10) 120.20 0.002628 -0.44 119.75 26. A(C 1,C 0,C 9) 122.88 -0.007640 1.47 124.36 27. A(C 1,C 0,H 10) 116.92 0.005011 -1.03 115.89 28. A(C 0,C 1,C 2) 109.45 -0.003002 1.35 110.80 29. A(C 2,C 1,C 8) 109.22 0.000785 0.57 109.80 30. A(C 0,C 1,H 11) 108.67 0.001449 -0.76 107.91 31. A(C 2,C 1,H 11) 107.43 -0.000814 0.07 107.50 32. A(C 0,C 1,C 8) 111.17 -0.001367 0.32 111.49 33. A(C 8,C 1,H 11) 110.81 0.002893 -1.45 109.36 34. A(C 3,C 2,H 13) 108.04 -0.002840 0.43 108.48 35. A(H 12,C 2,H 13) 111.86 0.006009 -2.44 109.41 36. A(C 1,C 2,C 3) 108.26 -0.002683 1.68 109.95 37. A(C 1,C 2,H 13) 107.38 -0.000770 0.75 108.14 38. A(C 1,C 2,H 12) 109.44 0.000207 0.15 109.59 39. A(C 3,C 2,H 12) 111.70 -0.000227 -0.27 111.43 40. A(C 2,C 3,C 4) 114.09 -0.000916 0.51 114.60 41. A(C 4,C 3,C 6) 109.99 -0.000049 0.25 110.23 42. A(C 4,C 3,H 14) 109.52 0.003458 -1.84 107.68 43. A(C 2,C 3,H 14) 107.07 -0.000813 0.02 107.09 44. A(C 2,C 3,C 6) 106.16 -0.003289 2.43 108.59 45. A(C 6,C 3,H 14) 109.90 0.001500 -1.16 108.74 46. A(C 5,C 4,H 15) 118.78 0.001276 -0.23 118.55 47. A(C 3,C 4,H 15) 115.32 0.002080 -0.42 114.90 48. A(C 3,C 4,C 5) 125.90 -0.003355 0.65 126.55 49. A(H 16,C 5,H 17) 116.86 0.000302 -0.07 116.79 50. A(C 4,C 5,H 17) 120.00 -0.001976 0.40 120.41 51. A(C 4,C 5,H 16) 123.14 0.001673 -0.33 122.81 52. A(C 3,C 6,H 18) 118.25 0.000178 -0.20 118.04 53. A(C 3,C 6,C 7) 122.82 0.001578 -0.00 122.82 54. A(C 7,C 6,H 18) 118.93 -0.001754 0.21 119.14 55. A(C 6,C 7,C 8) 123.92 -0.000077 0.13 124.05 56. A(C 8,C 7,H 19) 116.46 -0.000880 0.13 116.59 57. A(C 6,C 7,H 19) 119.62 0.000959 -0.26 119.36 58. A(C 1,C 8,C 7) 112.80 -0.001351 0.73 113.53 59. A(H 20,C 8,H 21) 106.30 0.001098 -0.82 105.48 60. A(C 7,C 8,H 21) 111.00 0.002753 -1.04 109.96 61. A(C 1,C 8,H 21) 110.36 -0.000995 -0.14 110.22 62. A(C 7,C 8,H 20) 107.30 -0.001495 0.93 108.23 63. A(C 1,C 8,H 20) 108.80 0.000076 0.33 109.14 64. A(H 22,C 9,H 23) 119.00 0.003520 -0.82 118.18 65. A(C 0,C 9,H 23) 118.62 -0.004699 1.01 119.63 66. A(C 0,C 9,H 22) 122.38 0.001178 -0.19 122.19 67. D(C 8,C 1,C 0,H 10) -61.01 0.001291 -1.16 -62.17 68. D(C 2,C 1,C 0,H 10) 59.74 -0.000588 0.55 60.29 69. D(H 11,C 1,C 0,C 9) -3.16 -0.002069 1.04 -2.12 70. D(C 2,C 1,C 0,C 9) -120.20 -0.000237 0.62 -119.59 71. D(C 8,C 1,C 0,C 9) 119.05 0.001642 -1.10 117.95 72. D(C 3,C 2,C 1,C 8) -67.24 -0.004590 3.68 -63.56 73. D(C 3,C 2,C 1,C 0) 170.84 -0.001507 2.16 172.99 74. D(H 12,C 2,C 1,H 11) -68.95 0.000673 1.56 -67.39 75. D(H 12,C 2,C 1,C 0) 48.88 0.000313 1.41 50.28 76. D(H 12,C 2,C 1,C 8) 170.80 -0.002770 2.93 173.73 77. D(C 3,C 2,C 1,H 11) 53.01 -0.001147 2.31 55.32 78. D(C 4,C 3,C 2,H 13) 66.26 0.003055 -4.37 61.90 79. D(C 4,C 3,C 2,C 1) -177.74 -0.000750 -2.47 -180.21 80. D(C 6,C 3,C 2,C 1) 60.97 0.002173 -4.49 56.48 81. D(C 4,C 3,C 2,H 12) -57.17 -0.002396 -1.39 -58.56 82. D(C 6,C 3,C 2,H 13) -55.03 0.005977 -6.39 -61.42 83. D(C 6,C 3,C 2,H 12) -178.47 0.000526 -3.41 -181.88 84. D(H 15,C 4,C 3,C 6) -58.00 -0.002678 1.98 -56.02 85. D(C 5,C 4,C 3,H 14) -117.19 0.001409 -1.09 -118.28 86. D(H 15,C 4,C 3,C 2) -177.15 0.002184 -1.48 -178.63 87. D(C 5,C 4,C 3,C 6) 121.94 -0.002613 1.52 123.46 88. D(C 5,C 4,C 3,C 2) 2.79 0.002249 -1.94 0.85 89. D(H 17,C 5,C 4,H 15) 0.11 -0.000038 -0.17 -0.06 90. D(H 17,C 5,C 4,C 3) -179.82 -0.000106 0.30 -179.52 91. D(H 16,C 5,C 4,H 15) 179.96 -0.000013 -0.17 179.80 92. D(H 16,C 5,C 4,C 3) 0.03 -0.000080 0.31 0.33 93. D(H 18,C 6,C 3,C 2) 151.25 -0.001954 2.86 154.11 94. D(C 7,C 6,C 3,H 14) 87.07 -0.004130 4.64 91.71 95. D(C 7,C 6,C 3,C 4) -152.28 0.001082 1.65 -150.64 96. D(H 18,C 6,C 3,C 4) 27.35 0.001273 0.70 28.05 97. D(C 7,C 6,C 3,C 2) -28.39 -0.002144 3.81 -24.58 98. D(H 19,C 7,C 6,H 18) -0.81 0.000667 -0.41 -1.22 99. D(H 19,C 7,C 6,C 3) 178.82 0.000865 -1.36 177.46 100. D(C 8,C 7,C 6,H 18) 179.51 0.000193 -0.18 179.33 101. D(C 8,C 7,C 6,C 3) -0.86 0.000392 -1.13 -1.99 102. D(H 21,C 8,C 7,C 6) 121.49 -0.000139 -1.40 120.09 103. D(H 20,C 8,C 7,H 19) 57.54 0.001307 -2.17 55.37 104. D(H 20,C 8,C 7,C 6) -122.77 0.001773 -2.39 -125.16 105. D(C 1,C 8,C 7,H 19) 177.36 -0.000400 -0.77 176.58 106. D(C 1,C 8,C 7,C 6) -2.95 0.000066 -0.99 -3.95 107. D(H 20,C 8,C 1,H 11) 36.87 -0.001382 2.04 38.91 108. D(H 20,C 8,C 1,C 2) 155.03 -0.000162 1.60 156.62 109. D(H 20,C 8,C 1,C 0) -84.09 -0.004262 3.80 -80.29 110. D(C 7,C 8,C 1,H 11) -82.07 0.001276 0.25 -81.82 111. D(C 7,C 8,C 1,C 2) 36.09 0.002496 -0.19 35.89 112. D(C 7,C 8,C 1,C 0) 156.97 -0.001604 2.01 158.98 113. D(H 23,C 9,C 0,H 10) 179.80 0.000290 -0.07 179.73 114. D(H 23,C 9,C 0,C 1) -0.26 -0.000071 -0.14 -0.39 115. D(H 22,C 9,C 0,H 10) -0.29 0.000331 -0.11 -0.39 116. D(H 22,C 9,C 0,C 1) 179.65 -0.000030 -0.18 179.48 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.777 %) Internal coordinates : 0.000 s ( 1.239 %) B/P matrices and projection : 0.002 s (36.694 %) Hessian update/contruction : 0.000 s ( 4.747 %) Making the step : 0.001 s (14.178 %) Converting the step to Cartesian: 0.000 s ( 1.596 %) Storing new data : 0.000 s ( 0.357 %) Checking convergence : 0.000 s ( 0.462 %) Final printing : 0.002 s (39.929 %) Total time : 0.005 s Time for energy+gradient : 5.081 s Time for complete geometry iter : 5.710 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.421273 0.475200 -0.106275 C 1.115126 -0.237005 -0.359070 C -0.088152 0.651716 0.058867 C -1.409390 -0.023045 -0.370539 C -2.658355 0.752443 -0.010816 C -2.710107 1.942476 0.612791 C -1.461644 -1.414218 0.244824 C -0.353748 -2.095668 0.600039 C 1.051822 -1.587322 0.393611 C 3.320743 0.774376 -1.062015 H 2.621831 0.758493 0.944990 H 1.032020 -0.419881 -1.452523 H 0.017658 1.658333 -0.392246 H -0.082695 0.741046 1.165895 H -1.381717 -0.123998 -1.482917 H -3.609249 0.262033 -0.294596 H -1.807917 2.490446 0.929312 H -3.681210 2.415125 0.833024 H -2.453154 -1.867140 0.423484 H -0.456560 -3.084458 1.080987 H 1.617321 -2.352325 -0.183111 H 1.575123 -1.507107 1.373649 H 4.260227 1.303395 -0.838441 H 3.120755 0.487082 -2.108923 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.575543 0.897997 -0.200831 1 C 6.0000 0 12.011 2.107282 -0.447875 -0.678544 2 C 6.0000 0 12.011 -0.166583 1.231564 0.111242 3 C 6.0000 0 12.011 -2.663360 -0.043549 -0.700218 4 C 6.0000 0 12.011 -5.023563 1.421911 -0.020439 5 C 6.0000 0 12.011 -5.121359 3.670749 1.158008 6 C 6.0000 0 12.011 -2.762106 -2.672485 0.462650 7 C 6.0000 0 12.011 -0.668487 -3.960238 1.133910 8 C 6.0000 0 12.011 1.987655 -2.999604 0.743817 9 C 6.0000 0 12.011 6.275294 1.463359 -2.006918 10 H 1.0000 0 1.008 4.954542 1.433345 1.785773 11 H 1.0000 0 1.008 1.950235 -0.793460 -2.744870 12 H 1.0000 0 1.008 0.033369 3.133795 -0.741237 13 H 1.0000 0 1.008 -0.156271 1.400375 2.203221 14 H 1.0000 0 1.008 -2.611067 -0.234322 -2.802307 15 H 1.0000 0 1.008 -6.820493 0.495171 -0.556706 16 H 1.0000 0 1.008 -3.416468 4.706261 1.756145 17 H 1.0000 0 1.008 -6.956478 4.563925 1.574186 18 H 1.0000 0 1.008 -4.635789 -3.528384 0.800268 19 H 1.0000 0 1.008 -0.862773 -5.828780 2.042769 20 H 1.0000 0 1.008 3.056293 -4.445250 -0.346030 21 H 1.0000 0 1.008 2.976551 -2.848020 2.595820 22 H 1.0000 0 1.008 8.050662 2.463060 -1.584425 23 H 1.0000 0 1.008 5.897371 0.920452 -3.985286 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.509027068192 0.00000000 0.00000000 C 2 1 0 1.553181558915 110.81979666 0.00000000 C 3 2 1 1.544461267588 109.75183466 172.97813114 C 4 3 2 1.513504874792 114.58293240 179.81625361 C 5 4 3 1.344523817563 126.54863287 0.86500991 C 4 3 2 1.522092306936 108.43792979 56.37056574 C 7 4 3 1.348326505500 122.69953226 335.46344579 C 8 7 4 1.508858653298 123.99474219 358.01900305 C 1 2 3 1.346102044002 124.35518538 240.41524348 H 1 2 3 1.107085237569 115.89028320 60.28722946 H 2 1 3 1.111750193397 107.88464505 117.44755230 H 3 2 1 1.108140820891 109.64897056 50.26631189 H 3 2 1 1.110639559058 108.08487659 291.07638607 H 4 3 2 1.117291676044 107.16320177 299.18582405 H 5 4 3 1.106902238382 114.89558738 181.39652723 H 6 5 4 1.101999481202 122.80770867 0.33805834 H 6 5 4 1.102243471957 120.40557348 180.48214710 H 7 4 3 1.104603961212 118.09720916 154.14481121 H 8 7 4 1.104348840554 119.39025114 177.46077705 H 9 8 7 1.112486767871 108.22634325 234.81489636 H 9 8 7 1.113890444749 109.96995475 120.07184203 H 10 1 2 1.101125302993 122.19020755 179.47632649 H 10 1 2 1.103878833386 119.63423281 359.60280892 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.851647887557 0.00000000 0.00000000 C 2 1 0 2.935087782606 110.81979666 0.00000000 C 3 2 1 2.918608820190 109.75183466 172.97813114 C 4 3 2 2.860109715712 114.58293240 179.81625361 C 5 4 3 2.540781795728 126.54863287 0.86500991 C 4 3 2 2.876337610657 108.43792979 56.37056574 C 7 4 3 2.547967834503 122.69953226 335.46344579 C 8 7 4 2.851329629530 123.99474219 358.01900305 C 1 2 3 2.543764211475 124.35518538 240.41524348 H 1 2 3 2.092087905912 115.89028320 60.28722946 H 2 1 3 2.100903394854 107.88464505 117.44755230 H 3 2 1 2.094082669303 109.64897056 50.26631189 H 3 2 1 2.098804600118 108.08487659 291.07638607 H 4 3 2 2.111375279433 107.16320177 299.18582405 H 5 4 3 2.091742087567 114.89558738 181.39652723 H 6 5 4 2.082477219196 122.80770867 0.33805834 H 6 5 4 2.082938294901 120.40557348 180.48214710 H 7 4 3 2.087398973134 118.09720916 154.14481121 H 8 7 4 2.086916864960 119.39025114 177.46077705 H 9 8 7 2.102295318887 108.22634325 234.81489636 H 9 8 7 2.104947883767 109.96995475 120.07184203 H 10 1 2 2.080825261789 122.19020755 179.47632649 H 10 1 2 2.086028680132 119.63423281 359.60280892 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4765 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11961 la=0 lb=0: 1582 shell pairs la=1 lb=0: 1789 shell pairs la=1 lb=1: 536 shell pairs la=2 lb=0: 515 shell pairs la=2 lb=1: 296 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.71 MB left = 4086.29 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.625269857577 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.037e-04 Time for diagonalization ... 0.003 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 ... 0.004 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 ... 104641 Total number of batches ... 1647 Average number of points per batch ... 63 Average number of grid points per atom ... 4360 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6106762579781275 0.00e+00 7.08e-04 6.53e-03 2.07e-02 0.700 0.1 2 -388.6115374993458431 -8.61e-04 6.43e-04 5.93e-03 1.60e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6121984530500981 -6.61e-04 4.97e-04 4.48e-03 1.16e-02 0.700 0.1 4 -388.6126669051512295 -4.68e-04 1.22e-03 1.07e-02 8.26e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6137645953692186 -1.10e-03 4.84e-05 2.62e-04 1.24e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6137652736866244 -6.78e-07 4.34e-05 3.17e-04 5.47e-05 0.1 7 -388.6137652804689537 -6.78e-09 2.38e-05 2.66e-04 7.55e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61376545266074 Eh -10574.71817 eV Components: Nuclear Repulsion : 499.62526985757682 Eh 13595.49477 eV Electronic Energy : -888.23903531023757 Eh -24170.21294 eV One Electron Energy: -1513.42273955356109 Eh -41182.32641 eV Two Electron Energy: 625.18370424332352 Eh 17012.11347 eV Virial components: Potential Energy : -772.43923536520447 Eh -21019.14019 eV Kinetic Energy : 383.82546991254367 Eh 10444.42202 eV Virial Ratio : 2.01247518967725 DFT components: N(Alpha) : 37.000025789012 electrons N(Beta) : 37.000025789012 electrons N(Total) : 74.000051578024 electrons E(X) : -56.299551849836 Eh E(C) : -2.426770165208 Eh E(XC) : -58.726322015045 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.7823e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6592e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3786e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2403e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.5500e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6033e-04 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024194923 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.637960376058 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000450228 0.000196165 -0.000000345 2 C : 0.000247483 -0.000013174 -0.000087179 3 C : -0.000006451 0.000247007 0.000016264 4 C : -0.000283384 0.000028698 -0.000152806 5 C : -0.000444741 0.000198754 -0.000052835 6 C : -0.000336894 0.000416202 0.000123064 7 C : -0.000292208 -0.000389306 0.000028895 8 C : -0.000040610 -0.000544926 0.000168558 9 C : 0.000206685 -0.000383610 0.000144026 10 C : 0.000449041 0.000189795 -0.000206881 11 H : 0.000122681 0.000060399 0.000031273 12 H : 0.000083267 0.000003712 -0.000067908 13 H : 0.000004248 0.000126246 -0.000034677 14 H : 0.000008218 0.000058971 0.000059686 15 H : -0.000092666 0.000005816 -0.000098670 16 H : -0.000109762 0.000034971 -0.000013995 17 H : -0.000083465 0.000113474 0.000044705 18 H : -0.000060801 0.000062250 0.000026262 19 H : -0.000091888 -0.000114060 0.000020378 20 H : -0.000018027 -0.000126535 0.000052306 21 H : 0.000054646 -0.000143627 0.000007592 22 H : 0.000062917 -0.000098215 0.000080436 23 H : 0.000070625 0.000032799 -0.000022637 24 H : 0.000100857 0.000038195 -0.000065512 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 ... 0.0015160604 RMS gradient ... 0.0001786694 MAX gradient ... 0.0005449258 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000341109 0.001772463 0.003781470 2 C : 0.000764024 -0.006333901 -0.005845597 3 C : -0.000595200 0.008754490 0.005601965 4 C : -0.003222259 -0.002866221 -0.008691963 5 C : -0.002153695 -0.001282610 0.000741686 6 C : 0.002116198 0.000497779 0.000018172 7 C : -0.000495063 0.002372805 0.003143745 8 C : -0.001031893 -0.002067230 -0.001491326 9 C : 0.003701564 0.002033632 0.004749686 10 C : 0.002916438 0.001080903 -0.002241030 11 H : 0.000183363 0.000005041 0.000002739 12 H : 0.000161535 0.001360630 0.000087565 13 H : 0.000690311 -0.000516043 -0.000842435 14 H : 0.000502340 -0.003966687 -0.000319035 15 H : 0.002231529 0.000706513 0.000665343 16 H : -0.000522509 0.000078989 -0.000032406 17 H : 0.000305225 0.000636328 0.000373365 18 H : -0.000877330 -0.000299158 -0.000014287 19 H : -0.000297145 -0.000785801 0.000977034 20 H : 0.000281125 -0.000196008 0.000644296 21 H : -0.002462412 -0.000375009 -0.001490601 22 H : 0.000195337 0.000257584 -0.000666404 23 H : 0.000025715 0.000193710 0.000561410 24 H : -0.002076089 -0.001062197 0.000286610 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001317182 0.0001641271 0.0003750353 Norm of the Cartesian gradient ... 0.0207154567 RMS gradient ... 0.0024413400 MAX gradient ... 0.0087544897 ------- TIMINGS ------- Total SCF gradient time .... 0.699 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.026 sec ( 3.7%) RI-J Coulomb gradient .... 0.145 sec ( 20.8%) XC gradient .... 0.487 sec ( 69.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.637960376 Eh Current gradient norm .... 0.020715457 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 .... 0.959304522 Lowest eigenvalues of augmented Hessian: -0.002070159 0.012181902 0.013995219 0.014061926 0.020469353 Length of the computed step .... 0.294352383 The final length of the internal step .... 0.294352383 Converting the step to Cartesian space: Initial RMS(Int)= 0.0273299327 Transforming coordinates: Iter 0: RMS(Cart)= 0.0590806224 RMS(Int)= 0.0274933203 Iter 5: RMS(Cart)= 0.0000000298 RMS(Int)= 0.0000000252 done Storing new coordinates .... done The predicted energy change is .... -0.001124762 Previously predicted energy change .... -0.002750055 Actually observed energy change .... -0.003509592 Ratio of predicted to observed change .... 1.276189581 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0035095915 0.0000050000 NO RMS gradient 0.0011066920 0.0001000000 NO MAX gradient 0.0039939625 0.0003000000 NO RMS step 0.0273299327 0.0020000000 NO MAX step 0.1091025264 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0063 Max(Angles) 1.99 Max(Dihed) 6.25 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) 1.5090 0.001954 -0.0048 1.5042 2. B(C 2,C 1) 1.5532 0.003078 -0.0052 1.5480 3. B(C 3,C 2) 1.5445 0.003994 -0.0063 1.5381 4. B(C 4,C 3) 1.5135 0.001005 -0.0016 1.5119 5. B(C 5,C 4) 1.3445 0.000862 0.0002 1.3448 6. B(C 6,C 3) 1.5221 0.001389 -0.0009 1.5212 7. B(C 7,C 6) 1.3483 0.000925 0.0002 1.3485 8. B(C 8,C 7) 1.5089 0.001247 -0.0024 1.5064 9. B(C 8,C 1) 1.5472 0.000042 0.0031 1.5504 10. B(C 9,C 0) 1.3461 0.001610 -0.0017 1.3444 11. B(H 10,C 0) 1.1071 0.000039 0.0014 1.1085 12. B(H 11,C 1) 1.1118 -0.000322 0.0016 1.1134 13. B(H 12,C 2) 1.1081 -0.000060 0.0005 1.1087 14. B(H 13,C 2) 1.1106 -0.000634 0.0019 1.1126 15. B(H 14,C 3) 1.1173 -0.000670 0.0025 1.1198 16. B(H 15,C 4) 1.1069 0.000420 0.0004 1.1073 17. B(H 16,C 5) 1.1020 0.000677 0.0005 1.1025 18. B(H 17,C 5) 1.1022 0.000641 -0.0003 1.1020 19. B(H 18,C 6) 1.1046 0.000748 -0.0003 1.1043 20. B(H 19,C 7) 1.1043 0.000429 0.0000 1.1044 21. B(H 20,C 8) 1.1125 -0.000220 -0.0006 1.1119 22. B(H 21,C 8) 1.1139 -0.000478 0.0015 1.1154 23. B(H 22,C 9) 1.1011 0.000230 0.0001 1.1012 24. B(H 23,C 9) 1.1039 0.000378 0.0005 1.1044 25. A(C 9,C 0,H 10) 119.75 0.001417 -0.41 119.34 26. A(C 1,C 0,C 9) 124.36 -0.003168 1.09 125.44 27. A(C 1,C 0,H 10) 115.89 0.001750 -0.68 115.22 28. A(C 0,C 1,C 2) 110.82 -0.000797 0.83 111.65 29. A(C 2,C 1,C 8) 109.68 -0.000350 0.47 110.15 30. A(C 0,C 1,H 11) 107.88 -0.000171 -0.21 107.67 31. A(C 2,C 1,H 11) 107.51 -0.000253 0.12 107.63 32. A(C 0,C 1,C 8) 111.46 0.000141 -0.08 111.38 33. A(C 8,C 1,H 11) 109.38 0.001456 -1.14 108.25 34. A(C 3,C 2,H 13) 108.45 -0.001425 0.41 108.86 35. A(H 12,C 2,H 13) 109.40 0.002751 -1.99 107.42 36. A(C 1,C 2,C 3) 109.75 -0.001211 1.39 111.14 37. A(C 1,C 2,H 13) 108.08 -0.000486 0.77 108.86 38. A(C 1,C 2,H 12) 109.65 -0.000124 0.12 109.76 39. A(C 3,C 2,H 12) 111.43 0.000471 -0.57 110.86 40. A(C 2,C 3,C 4) 114.58 0.000124 0.28 114.86 41. A(C 4,C 3,C 6) 110.11 -0.000819 0.30 110.41 42. A(C 4,C 3,H 14) 107.66 0.001566 -1.51 106.15 43. A(C 2,C 3,H 14) 107.16 -0.000951 0.23 107.39 44. A(C 2,C 3,C 6) 108.44 -0.000991 1.85 110.29 45. A(C 6,C 3,H 14) 108.71 0.001177 -1.15 107.56 46. A(C 5,C 4,H 15) 118.55 0.000371 -0.15 118.40 47. A(C 3,C 4,H 15) 114.90 0.001038 -0.37 114.52 48. A(C 3,C 4,C 5) 126.55 -0.001410 0.53 127.07 49. A(H 16,C 5,H 17) 116.79 0.000153 -0.07 116.72 50. A(C 4,C 5,H 17) 120.41 -0.001197 0.39 120.79 51. A(C 4,C 5,H 16) 122.81 0.001044 -0.32 122.49 52. A(C 3,C 6,H 18) 118.10 0.000691 -0.34 117.76 53. A(C 3,C 6,C 7) 122.70 0.000435 0.10 122.79 54. A(C 7,C 6,H 18) 119.19 -0.001126 0.24 119.43 55. A(C 6,C 7,C 8) 123.99 -0.000086 0.07 124.07 56. A(C 8,C 7,H 19) 116.61 -0.000303 0.10 116.71 57. A(C 6,C 7,H 19) 119.39 0.000388 -0.17 119.22 58. A(C 1,C 8,C 7) 113.50 0.000314 0.21 113.70 59. A(H 20,C 8,H 21) 105.48 0.000395 -0.57 104.91 60. A(C 7,C 8,H 21) 109.97 0.001036 -0.76 109.21 61. A(C 1,C 8,H 21) 110.24 -0.000517 -0.13 110.11 62. A(C 7,C 8,H 20) 108.23 -0.001433 1.05 109.27 63. A(C 1,C 8,H 20) 109.10 0.000185 0.19 109.29 64. A(H 22,C 9,H 23) 118.18 0.001992 -0.76 117.42 65. A(C 0,C 9,H 23) 119.63 -0.002843 0.98 120.61 66. A(C 0,C 9,H 22) 122.19 0.000852 -0.22 121.97 67. D(C 8,C 1,C 0,H 10) -62.17 0.000602 -0.81 -62.97 68. D(C 2,C 1,C 0,H 10) 60.29 -0.000311 0.33 60.62 69. D(H 11,C 1,C 0,C 9) -2.14 -0.000953 0.74 -1.40 70. D(C 2,C 1,C 0,C 9) -119.58 -0.000099 0.28 -119.31 71. D(C 8,C 1,C 0,C 9) 117.96 0.000815 -0.86 117.10 72. D(C 3,C 2,C 1,C 8) -63.54 -0.001395 2.42 -61.12 73. D(C 3,C 2,C 1,C 0) 172.98 -0.000789 1.65 174.63 74. D(H 12,C 2,C 1,H 11) -67.41 0.000297 1.14 -66.27 75. D(H 12,C 2,C 1,C 0) 50.27 -0.000502 1.40 51.66 76. D(H 12,C 2,C 1,C 8) 173.75 -0.001108 2.17 175.91 77. D(C 3,C 2,C 1,H 11) 55.30 0.000010 1.39 56.69 78. D(C 4,C 3,C 2,H 13) 61.94 0.001557 -4.39 57.56 79. D(C 4,C 3,C 2,C 1) 179.82 -0.000545 -2.53 177.29 80. D(C 6,C 3,C 2,C 1) 56.37 0.001198 -4.39 51.98 81. D(C 4,C 3,C 2,H 12) -58.53 -0.001215 -1.81 -60.34 82. D(C 6,C 3,C 2,H 13) -61.50 0.003301 -6.25 -67.75 83. D(C 6,C 3,C 2,H 12) 178.02 0.000528 -3.67 174.35 84. D(H 15,C 4,C 3,C 6) -56.06 -0.001004 1.48 -54.58 85. D(C 5,C 4,C 3,H 14) -118.23 0.000715 -0.67 -118.90 86. D(H 15,C 4,C 3,C 2) -178.60 0.000848 -1.30 -179.90 87. D(C 5,C 4,C 3,C 6) 123.41 -0.001164 1.51 124.92 88. D(C 5,C 4,C 3,C 2) 0.87 0.000688 -1.26 -0.40 89. D(H 17,C 5,C 4,H 15) -0.07 0.000051 -0.24 -0.30 90. D(H 17,C 5,C 4,C 3) -179.52 0.000214 -0.27 -179.79 91. D(H 16,C 5,C 4,H 15) 179.79 -0.000105 0.07 179.86 92. D(H 16,C 5,C 4,C 3) 0.34 0.000057 0.04 0.38 93. D(H 18,C 6,C 3,C 2) 154.14 -0.001036 3.52 157.66 94. D(C 7,C 6,C 3,H 14) 91.65 -0.002017 4.61 96.26 95. D(C 7,C 6,C 3,C 4) -150.63 0.000103 2.19 -148.44 96. D(H 18,C 6,C 3,C 4) 28.05 0.000054 1.79 29.84 97. D(C 7,C 6,C 3,C 2) -24.54 -0.000987 3.92 -20.62 98. D(H 19,C 7,C 6,H 18) -1.21 0.000022 0.02 -1.18 99. D(H 19,C 7,C 6,C 3) 177.46 -0.000004 -0.38 177.08 100. D(C 8,C 7,C 6,H 18) 179.35 0.000038 -0.38 178.97 101. D(C 8,C 7,C 6,C 3) -1.98 0.000012 -0.79 -2.77 102. D(H 21,C 8,C 7,C 6) 120.07 0.000507 -2.50 117.57 103. D(H 20,C 8,C 7,H 19) 55.36 0.000747 -3.36 52.00 104. D(H 20,C 8,C 7,C 6) -125.19 0.000735 -2.97 -128.16 105. D(C 1,C 8,C 7,H 19) 176.61 0.000171 -2.28 174.32 106. D(C 1,C 8,C 7,C 6) -3.94 0.000159 -1.89 -5.83 107. D(H 20,C 8,C 1,H 11) 38.92 -0.000997 2.81 41.73 108. D(H 20,C 8,C 1,C 2) 156.60 -0.000651 2.56 159.16 109. D(H 20,C 8,C 1,C 0) -80.29 -0.001815 3.89 -76.40 110. D(C 7,C 8,C 1,H 11) -81.84 0.000491 1.22 -80.62 111. D(C 7,C 8,C 1,C 2) 35.84 0.000837 0.97 36.81 112. D(C 7,C 8,C 1,C 0) 158.95 -0.000327 2.30 161.24 113. D(H 23,C 9,C 0,H 10) 179.74 0.000082 0.03 179.77 114. D(H 23,C 9,C 0,C 1) -0.40 -0.000138 0.09 -0.31 115. D(H 22,C 9,C 0,H 10) -0.39 0.000051 0.10 -0.29 116. D(H 22,C 9,C 0,C 1) 179.48 -0.000169 0.15 179.63 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.317 %) Internal coordinates : 0.000 s ( 0.317 %) B/P matrices and projection : 0.001 s (14.436 %) Hessian update/contruction : 0.000 s ( 3.904 %) Making the step : 0.001 s (12.027 %) Converting the step to Cartesian: 0.000 s ( 1.284 %) Storing new data : 0.000 s ( 0.334 %) Checking convergence : 0.000 s ( 0.422 %) Final printing : 0.004 s (66.960 %) Total time : 0.006 s Time for energy+gradient : 4.691 s Time for complete geometry iter : 5.497 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.423732 0.473318 -0.118479 C 1.116643 -0.230572 -0.360743 C -0.091188 0.661419 0.014975 C -1.417067 -0.020133 -0.362309 C -2.659736 0.748909 0.025299 C -2.715157 1.935003 0.656568 C -1.463999 -1.427621 0.212175 C -0.354933 -2.101697 0.578814 C 1.046379 -1.574235 0.409957 C 3.345075 0.751492 -1.057137 H 2.610193 0.774778 0.931854 H 1.048266 -0.449644 -1.450212 H 0.001249 1.648468 -0.481379 H -0.078388 0.838892 1.113226 H -1.442513 -0.109906 -1.478224 H -3.611176 0.252066 -0.246682 H -1.810449 2.487047 0.960131 H -3.684152 2.403541 0.892887 H -2.455181 -1.893082 0.355186 H -0.457648 -3.102203 1.034961 H 1.663243 -2.333383 -0.118684 H 1.521420 -1.466286 1.413325 H 4.282737 1.276423 -0.816355 H 3.182651 0.457405 -2.109153 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.580190 0.894442 -0.223894 1 C 6.0000 0 12.011 2.110150 -0.435718 -0.681705 2 C 6.0000 0 12.011 -0.172320 1.249901 0.028298 3 C 6.0000 0 12.011 -2.677869 -0.038046 -0.684665 4 C 6.0000 0 12.011 -5.026173 1.415234 0.047808 5 C 6.0000 0 12.011 -5.130902 3.656627 1.240734 6 C 6.0000 0 12.011 -2.766557 -2.697812 0.400952 7 C 6.0000 0 12.011 -0.670726 -3.971631 1.093799 8 C 6.0000 0 12.011 1.977369 -2.974873 0.774707 9 C 6.0000 0 12.011 6.321275 1.420113 -1.997700 10 H 1.0000 0 1.008 4.932550 1.464118 1.760948 11 H 1.0000 0 1.008 1.980935 -0.849704 -2.740504 12 H 1.0000 0 1.008 0.002361 3.115153 -0.909675 13 H 1.0000 0 1.008 -0.148132 1.585277 2.103692 14 H 1.0000 0 1.008 -2.725954 -0.207693 -2.793438 15 H 1.0000 0 1.008 -6.824134 0.476336 -0.466161 16 H 1.0000 0 1.008 -3.421252 4.699838 1.814385 17 H 1.0000 0 1.008 -6.962037 4.542034 1.687313 18 H 1.0000 0 1.008 -4.639620 -3.577407 0.671205 19 H 1.0000 0 1.008 -0.864829 -5.862315 1.955792 20 H 1.0000 0 1.008 3.143073 -4.409456 -0.224281 21 H 1.0000 0 1.008 2.875067 -2.770879 2.670798 22 H 1.0000 0 1.008 8.093200 2.412089 -1.542688 23 H 1.0000 0 1.008 6.014339 0.864370 -3.985722 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504205394430 0.00000000 0.00000000 C 2 1 0 1.547794375656 111.67380361 0.00000000 C 3 2 1 1.537794959684 110.96813584 174.63241503 C 4 3 2 1.511916843005 114.85471252 177.29441708 C 5 4 3 1.344764197219 127.07475003 359.64260110 C 4 3 2 1.520939353249 110.12543444 51.92702305 C 7 4 3 1.348640207020 122.67313296 339.42666322 C 8 7 4 1.506785426291 124.01179145 357.22884156 C 1 2 3 1.344370573037 125.44345839 240.66793293 H 1 2 3 1.108532832202 115.21528158 60.59442750 H 2 1 3 1.113378470564 107.64030303 117.93802808 H 3 2 1 1.108682880228 109.83630031 51.65903983 H 3 2 1 1.112571843490 108.81846933 294.35577321 H 4 3 2 1.119808979987 107.43420614 295.07668152 H 5 4 3 1.107277962100 114.52129705 180.14315588 H 6 5 4 1.102451519790 122.48625036 0.37931601 H 6 5 4 1.101964412050 120.79213669 180.21252640 H 7 4 3 1.104331746257 117.81752002 157.69878747 H 8 7 4 1.104370432515 119.24952827 177.07062192 H 9 8 7 1.111885460337 109.28284244 231.83131926 H 9 8 7 1.115376414525 109.21771379 117.57300067 H 10 1 2 1.101244283500 121.97186014 179.63179569 H 10 1 2 1.104357679136 120.61217055 359.69077158 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842536244641 0.00000000 0.00000000 C 2 1 0 2.924907481614 111.67380361 0.00000000 C 3 2 1 2.906011323928 110.96813584 174.63241503 C 4 3 2 2.857108770543 114.85471252 177.29441708 C 5 4 3 2.541236047447 127.07475003 359.64260110 C 4 3 2 2.874158843944 110.12543444 51.92702305 C 7 4 3 2.548560644463 122.67313296 339.42666322 C 8 7 4 2.847411798273 124.01179145 357.22884156 C 1 2 3 2.540492205543 125.44345839 240.66793293 H 1 2 3 2.094823463323 115.21528158 60.59442750 H 2 1 3 2.103980392769 107.64030303 117.93802808 H 3 2 1 2.095107012998 109.83630031 51.65903983 H 3 2 1 2.102456088508 108.81846933 294.35577321 H 4 3 2 2.116132294482 107.43420614 295.07668152 H 5 4 3 2.092452102495 114.52129705 180.14315588 H 6 5 4 2.083331448329 122.48625036 0.37931601 H 6 5 4 2.082410948103 120.79213669 180.21252640 H 7 4 3 2.086884561420 117.81752002 157.69878747 H 8 7 4 2.086957667853 119.24952827 177.07062192 H 9 8 7 2.101159012326 109.28284244 231.83131926 H 9 8 7 2.107755959687 109.21771379 117.57300067 H 10 1 2 2.081050102361 121.97186014 179.63179569 H 10 1 2 2.086933567461 120.61217055 359.69077158 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4760 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11958 la=0 lb=0: 1579 shell pairs la=1 lb=0: 1789 shell pairs la=1 lb=1: 534 shell pairs la=2 lb=0: 515 shell pairs la=2 lb=1: 296 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.70 MB left = 4086.30 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.203465775494 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.956e-04 Time for diagonalization ... 0.003 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 ... 0.004 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 ... 104649 Total number of batches ... 1650 Average number of points per batch ... 63 Average number of grid points per atom ... 4360 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6121222544651914 0.00e+00 6.71e-04 5.97e-03 1.88e-02 0.700 0.1 2 -388.6129718610885107 -8.50e-04 6.16e-04 5.43e-03 1.45e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6136281943525432 -6.56e-04 4.78e-04 4.10e-03 1.06e-02 0.700 0.1 4 -388.6140945000625493 -4.66e-04 1.18e-03 9.85e-03 7.50e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6151878929491090 -1.09e-03 4.64e-05 1.98e-04 1.24e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6151886321229654 -7.39e-07 4.25e-05 1.94e-04 6.60e-05 0.1 7 -388.6151887183952454 -8.63e-08 2.45e-05 2.27e-04 7.00e-05 0.1 8 -388.6151887782528433 -5.99e-08 2.19e-05 1.39e-04 6.01e-05 0.1 9 -388.6151888262010630 -4.79e-08 1.24e-05 9.63e-05 2.29e-05 0.1 10 -388.6151888550520539 -2.89e-08 8.09e-06 4.04e-05 1.30e-05 0.1 11 -388.6151888660421605 -1.10e-08 3.30e-06 4.17e-05 1.02e-05 0.1 12 -388.6151888674961015 -1.45e-09 2.76e-06 2.32e-05 1.64e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61518887030019 Eh -10574.75690 eV Components: Nuclear Repulsion : 499.20346577549429 Eh 13584.01690 eV Electronic Energy : -887.81865464579448 Eh -24158.77380 eV One Electron Energy: -1512.56249121841893 Eh -41158.91787 eV Two Electron Energy: 624.74383657262445 Eh 17000.14406 eV Virial components: Potential Energy : -772.44642733523415 Eh -21019.33589 eV Kinetic Energy : 383.83123846493396 Eh 10444.57899 eV Virial Ratio : 2.01246368175894 DFT components: N(Alpha) : 37.000005449571 electrons N(Beta) : 37.000005449571 electrons N(Total) : 74.000010899141 electrons E(X) : -56.301602357590 Eh E(C) : -2.426679964173 Eh E(XC) : -58.728282321763 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.4539e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3164e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.7605e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2393e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6396e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2432e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024138848 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.639327718567 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000447151 0.000193719 -0.000001622 2 C : 0.000248524 -0.000011525 -0.000085899 3 C : -0.000005779 0.000255043 -0.000000929 4 C : -0.000284974 0.000029847 -0.000153364 5 C : -0.000443961 0.000198676 -0.000044189 6 C : -0.000335641 0.000412184 0.000134444 7 C : -0.000293836 -0.000394461 0.000017200 8 C : -0.000038809 -0.000549477 0.000163730 9 C : 0.000207653 -0.000380307 0.000151408 10 C : 0.000451064 0.000184701 -0.000203055 11 H : 0.000122158 0.000060211 0.000030611 12 H : 0.000082379 0.000002867 -0.000066244 13 H : 0.000004105 0.000125356 -0.000043818 14 H : 0.000007667 0.000068922 0.000057567 15 H : -0.000092440 0.000006151 -0.000096829 16 H : -0.000109657 0.000034710 -0.000010650 17 H : -0.000083340 0.000112272 0.000047501 18 H : -0.000060315 0.000061421 0.000028098 19 H : -0.000090827 -0.000114036 0.000016545 20 H : -0.000017660 -0.000126088 0.000050391 21 H : 0.000054493 -0.000141490 0.000011710 22 H : 0.000061318 -0.000096910 0.000083832 23 H : 0.000070897 0.000032013 -0.000022111 24 H : 0.000099829 0.000036201 -0.000064325 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 ... 0.0015171836 RMS gradient ... 0.0001788018 MAX gradient ... 0.0005494769 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000310723 -0.000189542 -0.001022775 2 C : 0.001765179 0.000134649 -0.000795641 3 C : -0.001013326 0.003664531 0.000758658 4 C : -0.000841645 -0.000657976 -0.001692461 5 C : 0.000058299 -0.001236309 -0.000983906 6 C : 0.000164206 0.000456302 0.000395336 7 C : -0.002079021 0.000346076 0.000408192 8 C : 0.000388682 -0.001087442 0.000310650 9 C : 0.001777121 -0.000906397 0.001085121 10 C : 0.001266529 0.000673107 0.000065868 11 H : -0.000163285 -0.000051568 0.000633928 12 H : 0.000817978 0.000511854 -0.000265767 13 H : 0.000411847 -0.000069501 0.000297996 14 H : 0.000090314 -0.000890540 0.000038160 15 H : 0.000718262 0.000365427 0.000054021 16 H : -0.000605328 -0.000096184 -0.000065877 17 H : 0.000537293 0.000499525 0.000230398 18 H : -0.000621941 0.000048229 0.000146843 19 H : -0.000388469 -0.000645598 0.000571892 20 H : 0.000027210 -0.000086360 0.000808495 21 H : -0.001153101 -0.000129140 -0.000594042 22 H : -0.000103742 -0.000278465 -0.000151250 23 H : 0.000076586 0.000185801 0.000108304 24 H : -0.000818924 -0.000560478 -0.000342145 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001561404 0.0000350182 0.0003445548 Norm of the Cartesian gradient ... 0.0070132418 RMS gradient ... 0.0008265185 MAX gradient ... 0.0036645313 ------- TIMINGS ------- Total SCF gradient time .... 0.839 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.046 sec ( 5.5%) RI-J Coulomb gradient .... 0.221 sec ( 26.3%) XC gradient .... 0.529 sec ( 63.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.639327719 Eh Current gradient norm .... 0.007013242 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 .... 0.975459640 Lowest eigenvalues of augmented Hessian: -0.000604446 0.009765854 0.012185650 0.014080402 0.020459286 Length of the computed step .... 0.225717502 The final length of the internal step .... 0.225717502 Converting the step to Cartesian space: Initial RMS(Int)= 0.0209573440 Transforming coordinates: Iter 0: RMS(Cart)= 0.0455904539 RMS(Int)= 0.8244427613 done Storing new coordinates .... done The predicted energy change is .... -0.000317621 Previously predicted energy change .... -0.001124762 Actually observed energy change .... -0.001367343 Ratio of predicted to observed change .... 1.215672536 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0013673425 0.0000050000 NO RMS gradient 0.0005972326 0.0001000000 NO MAX gradient 0.0025315056 0.0003000000 NO RMS step 0.0209573440 0.0020000000 NO MAX step 0.0683223974 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0058 Max(Angles) 0.86 Max(Dihed) 3.91 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) 1.5042 -0.000020 -0.0012 1.5030 2. B(C 2,C 1) 1.5478 0.002532 -0.0058 1.5420 3. B(C 3,C 2) 1.5378 0.002317 -0.0049 1.5329 4. B(C 4,C 3) 1.5119 0.000148 -0.0004 1.5115 5. B(C 5,C 4) 1.3448 0.001254 -0.0008 1.3440 6. B(C 6,C 3) 1.5209 0.001527 -0.0019 1.5191 7. B(C 7,C 6) 1.3486 0.001580 -0.0010 1.3477 8. B(C 8,C 7) 1.5068 0.001080 -0.0026 1.5042 9. B(C 8,C 1) 1.5506 0.002034 -0.0024 1.5482 10. B(C 9,C 0) 1.3444 0.000535 -0.0009 1.3435 11. B(H 10,C 0) 1.1085 0.000560 -0.0003 1.1082 12. B(H 11,C 1) 1.1134 0.000109 0.0004 1.1138 13. B(H 12,C 2) 1.1087 -0.000161 0.0006 1.1093 14. B(H 13,C 2) 1.1126 -0.000102 0.0008 1.1133 15. B(H 14,C 3) 1.1198 -0.000099 0.0011 1.1209 16. B(H 15,C 4) 1.1073 0.000577 -0.0006 1.1067 17. B(H 16,C 5) 1.1025 0.000758 -0.0007 1.1017 18. B(H 17,C 5) 1.1020 0.000598 -0.0008 1.1011 19. B(H 18,C 6) 1.1043 0.000695 -0.0009 1.1034 20. B(H 19,C 7) 1.1044 0.000409 -0.0005 1.1039 21. B(H 20,C 8) 1.1119 -0.000268 0.0001 1.1120 22. B(H 21,C 8) 1.1154 -0.000210 0.0009 1.1163 23. B(H 22,C 9) 1.1012 0.000178 -0.0001 1.1011 24. B(H 23,C 9) 1.1044 0.000594 -0.0006 1.1037 25. A(C 9,C 0,H 10) 119.34 0.000499 -0.24 119.10 26. A(C 1,C 0,C 9) 125.44 -0.000296 0.41 125.86 27. A(C 1,C 0,H 10) 115.22 -0.000203 -0.18 115.04 28. A(C 0,C 1,C 2) 111.67 0.000401 0.16 111.83 29. A(C 2,C 1,C 8) 110.08 -0.000611 0.17 110.25 30. A(C 0,C 1,H 11) 107.64 -0.000718 0.20 107.84 31. A(C 2,C 1,H 11) 107.64 0.000068 0.09 107.72 32. A(C 0,C 1,C 8) 111.40 0.000402 -0.17 111.22 33. A(C 8,C 1,H 11) 108.24 0.000452 -0.48 107.76 34. A(C 3,C 2,H 13) 108.83 -0.000374 0.20 109.03 35. A(H 12,C 2,H 13) 107.40 0.000411 -0.86 106.53 36. A(C 1,C 2,C 3) 110.97 -0.000384 0.74 111.71 37. A(C 1,C 2,H 13) 108.82 0.000055 0.31 109.13 38. A(C 1,C 2,H 12) 109.84 -0.000227 0.07 109.90 39. A(C 3,C 2,H 12) 110.89 0.000537 -0.47 110.42 40. A(C 2,C 3,C 4) 114.85 0.000443 -0.08 114.78 41. A(C 4,C 3,C 6) 110.40 -0.000952 0.25 110.65 42. A(C 4,C 3,H 14) 106.12 0.000289 -0.72 105.40 43. A(C 2,C 3,H 14) 107.43 -0.000608 0.22 107.66 44. A(C 2,C 3,C 6) 110.13 0.000294 0.85 110.98 45. A(C 6,C 3,H 14) 107.55 0.000566 -0.64 106.91 46. A(C 5,C 4,H 15) 118.40 -0.000262 -0.00 118.40 47. A(C 3,C 4,H 15) 114.52 0.000185 -0.17 114.35 48. A(C 3,C 4,C 5) 127.07 0.000077 0.17 127.25 49. A(H 16,C 5,H 17) 116.72 0.000034 -0.03 116.69 50. A(C 4,C 5,H 17) 120.79 -0.000367 0.20 120.99 51. A(C 4,C 5,H 16) 122.49 0.000334 -0.17 122.32 52. A(C 3,C 6,H 18) 117.82 0.000774 -0.34 117.48 53. A(C 3,C 6,C 7) 122.67 -0.000392 0.22 122.90 54. A(C 7,C 6,H 18) 119.49 -0.000385 0.11 119.60 55. A(C 6,C 7,C 8) 124.01 0.000100 -0.01 124.00 56. A(C 8,C 7,H 19) 116.74 -0.000149 0.07 116.81 57. A(C 6,C 7,H 19) 119.25 0.000049 -0.06 119.19 58. A(C 1,C 8,C 7) 113.65 0.000615 -0.18 113.47 59. A(H 20,C 8,H 21) 104.92 0.000164 -0.21 104.71 60. A(C 7,C 8,H 21) 109.22 -0.000200 -0.21 109.01 61. A(C 1,C 8,H 21) 110.12 -0.000046 -0.07 110.04 62. A(C 7,C 8,H 20) 109.28 -0.000731 0.61 109.90 63. A(C 1,C 8,H 20) 109.28 0.000154 0.06 109.34 64. A(H 22,C 9,H 23) 117.42 0.000665 -0.40 117.01 65. A(C 0,C 9,H 23) 120.61 -0.001133 0.56 121.17 66. A(C 0,C 9,H 22) 121.97 0.000468 -0.16 121.82 67. D(C 8,C 1,C 0,H 10) -62.95 0.000138 -0.35 -63.30 68. D(C 2,C 1,C 0,H 10) 60.59 -0.000066 -0.09 60.50 69. D(H 11,C 1,C 0,C 9) -1.39 -0.000140 0.14 -1.25 70. D(C 2,C 1,C 0,C 9) -119.33 -0.000007 -0.16 -119.49 71. D(C 8,C 1,C 0,C 9) 117.12 0.000197 -0.41 116.71 72. D(C 3,C 2,C 1,C 8) -61.08 0.000091 0.71 -60.37 73. D(C 3,C 2,C 1,C 0) 174.63 -0.000269 0.66 175.29 74. D(H 12,C 2,C 1,H 11) -66.28 0.000072 0.33 -65.95 75. D(H 12,C 2,C 1,C 0) 51.66 -0.000532 0.71 52.37 76. D(H 12,C 2,C 1,C 8) 175.94 -0.000172 0.76 176.70 77. D(C 3,C 2,C 1,H 11) 56.69 0.000335 0.28 56.97 78. D(C 4,C 3,C 2,H 13) 57.58 0.000346 -2.93 54.64 79. D(C 4,C 3,C 2,C 1) 177.29 -0.000059 -2.00 175.30 80. D(C 6,C 3,C 2,C 1) 51.93 0.000636 -2.98 48.95 81. D(C 4,C 3,C 2,H 12) -60.34 -0.000242 -1.71 -62.06 82. D(C 6,C 3,C 2,H 13) -67.79 0.001041 -3.91 -71.70 83. D(C 6,C 3,C 2,H 12) 174.29 0.000453 -2.69 171.60 84. D(H 15,C 4,C 3,C 6) -54.63 -0.000056 0.91 -53.73 85. D(C 5,C 4,C 3,H 14) -118.88 0.000119 0.18 -118.70 86. D(H 15,C 4,C 3,C 2) -179.86 -0.000010 -0.38 -180.24 87. D(C 5,C 4,C 3,C 6) 124.87 -0.000229 1.20 126.07 88. D(C 5,C 4,C 3,C 2) -0.36 -0.000183 -0.09 -0.44 89. D(H 17,C 5,C 4,H 15) -0.31 0.000015 -0.07 -0.38 90. D(H 17,C 5,C 4,C 3) -179.79 0.000192 -0.38 -180.17 91. D(H 16,C 5,C 4,H 15) 179.86 -0.000059 0.11 179.98 92. D(H 16,C 5,C 4,C 3) 0.38 0.000119 -0.19 0.19 93. D(H 18,C 6,C 3,C 2) 157.70 -0.000449 2.89 160.58 94. D(C 7,C 6,C 3,H 14) 96.21 -0.000607 3.06 99.27 95. D(C 7,C 6,C 3,C 4) -148.44 -0.000446 1.98 -146.46 96. D(H 18,C 6,C 3,C 4) 29.83 -0.000534 2.18 32.01 97. D(C 7,C 6,C 3,C 2) -20.57 -0.000361 2.69 -17.89 98. D(H 19,C 7,C 6,H 18) -1.17 -0.000219 0.18 -1.00 99. D(H 19,C 7,C 6,C 3) 177.07 -0.000290 0.37 177.44 100. D(C 8,C 7,C 6,H 18) 178.98 -0.000214 -0.11 178.88 101. D(C 8,C 7,C 6,C 3) -2.77 -0.000285 0.08 -2.69 102. D(H 21,C 8,C 7,C 6) 117.57 0.000646 -2.87 114.70 103. D(H 20,C 8,C 7,H 19) 51.99 0.000342 -3.17 48.81 104. D(H 20,C 8,C 7,C 6) -128.17 0.000338 -2.90 -131.06 105. D(C 1,C 8,C 7,H 19) 174.34 0.000426 -2.75 171.59 106. D(C 1,C 8,C 7,C 6) -5.82 0.000422 -2.47 -8.29 107. D(H 20,C 8,C 1,H 11) 41.74 -0.000603 2.71 44.45 108. D(H 20,C 8,C 1,C 2) 159.14 -0.000601 2.63 161.77 109. D(H 20,C 8,C 1,C 0) -76.41 -0.000241 2.86 -73.55 110. D(C 7,C 8,C 1,H 11) -80.61 -0.000199 1.98 -78.63 111. D(C 7,C 8,C 1,C 2) 36.79 -0.000196 1.89 38.69 112. D(C 7,C 8,C 1,C 0) 161.23 0.000164 2.13 163.36 113. D(H 23,C 9,C 0,H 10) 179.77 -0.000030 0.09 179.85 114. D(H 23,C 9,C 0,C 1) -0.31 -0.000092 0.15 -0.15 115. D(H 22,C 9,C 0,H 10) -0.29 -0.000062 0.16 -0.13 116. D(H 22,C 9,C 0,C 1) 179.63 -0.000124 0.23 179.86 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.070 %) Internal coordinates : 0.000 s ( 1.480 %) B/P matrices and projection : 0.002 s (50.216 %) Hessian update/contruction : 0.000 s ( 4.760 %) Making the step : 0.001 s (15.441 %) Converting the step to Cartesian: 0.000 s ( 1.571 %) Storing new data : 0.000 s ( 0.387 %) Checking convergence : 0.000 s ( 0.501 %) Final printing : 0.001 s (24.527 %) Total time : 0.004 s Time for energy+gradient : 5.344 s Time for complete geometry iter : 5.916 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.418266 0.475724 -0.125136 C 1.112801 -0.230827 -0.360765 C -0.094440 0.662687 -0.011925 C -1.421539 -0.019332 -0.362104 C -2.656895 0.746540 0.052502 C -2.705281 1.930179 0.687230 C -1.461347 -1.437022 0.181705 C -0.353632 -2.106286 0.557898 C 1.042062 -1.559262 0.431289 C 3.351619 0.735648 -1.055842 H 2.595276 0.797744 0.920411 H 1.049686 -0.478107 -1.444918 H -0.008514 1.636350 -0.536474 H -0.078762 0.888042 1.078239 H -1.480211 -0.096486 -1.478785 H -3.610767 0.249112 -0.207088 H -1.796079 2.481171 0.976281 H -3.669039 2.399562 0.938847 H -2.450329 -1.914227 0.289620 H -0.455111 -3.119116 0.985072 H 1.701675 -2.312492 -0.052447 H 1.471972 -1.419717 1.451965 H 4.286858 1.261853 -0.808943 H 3.211730 0.428261 -2.106633 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.569860 0.898988 -0.236474 1 C 6.0000 0 12.011 2.102890 -0.436199 -0.681748 2 C 6.0000 0 12.011 -0.178465 1.252297 -0.022536 3 C 6.0000 0 12.011 -2.686320 -0.036532 -0.684277 4 C 6.0000 0 12.011 -5.020805 1.410756 0.099215 5 C 6.0000 0 12.011 -5.112240 3.647509 1.298676 6 C 6.0000 0 12.011 -2.761545 -2.715578 0.343374 7 C 6.0000 0 12.011 -0.668267 -3.980303 1.054274 8 C 6.0000 0 12.011 1.969212 -2.946579 0.815018 9 C 6.0000 0 12.011 6.333642 1.390173 -1.995251 10 H 1.0000 0 1.008 4.904362 1.507518 1.739325 11 H 1.0000 0 1.008 1.983620 -0.903492 -2.730500 12 H 1.0000 0 1.008 -0.016089 3.092254 -1.013789 13 H 1.0000 0 1.008 -0.148839 1.678157 2.037576 14 H 1.0000 0 1.008 -2.797193 -0.182332 -2.794498 15 H 1.0000 0 1.008 -6.823362 0.470753 -0.391339 16 H 1.0000 0 1.008 -3.394097 4.688735 1.844904 17 H 1.0000 0 1.008 -6.933479 4.534514 1.774164 18 H 1.0000 0 1.008 -4.630451 -3.617364 0.547303 19 H 1.0000 0 1.008 -0.860035 -5.894275 1.861516 20 H 1.0000 0 1.008 3.215699 -4.369977 -0.099110 21 H 1.0000 0 1.008 2.781625 -2.682877 2.743815 22 H 1.0000 0 1.008 8.100988 2.384556 -1.528681 23 H 1.0000 0 1.008 6.069290 0.809295 -3.980959 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502987683405 0.00000000 0.00000000 C 2 1 0 1.541910099864 111.84969259 0.00000000 C 3 2 1 1.532634403417 111.61652272 175.31641582 C 4 3 2 1.511477027244 114.80646924 175.29414476 C 5 4 3 1.343956964280 127.24576292 359.59497191 C 4 3 2 1.518933666865 110.86875877 48.94165707 C 7 4 3 1.347763565988 122.81082173 342.14407147 C 8 7 4 1.504401932241 123.94858825 357.30713246 C 1 2 3 1.343473196851 125.85763271 240.48945286 H 1 2 3 1.108241411516 115.03879906 60.48554866 H 2 1 3 1.113785848186 107.82994303 118.26822647 H 3 2 1 1.109303763821 109.93791098 52.37482970 H 3 2 1 1.113323192330 109.13560333 295.89108330 H 4 3 2 1.120879696174 107.67279568 292.30090026 H 5 4 3 1.106658794301 114.35421760 179.79512120 H 6 5 4 1.101722558498 122.32083831 0.18420159 H 6 5 4 1.101118370928 120.98817457 179.83125218 H 7 4 3 1.103383707131 117.52723627 160.60413057 H 8 7 4 1.103902485923 119.21334199 177.43741096 H 9 8 7 1.111955409104 109.91572331 228.94290008 H 9 8 7 1.116276963784 109.01426333 114.70062488 H 10 1 2 1.101146280394 121.81523524 179.86006580 H 10 1 2 1.103728986528 121.17145231 359.84725258 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.840235104292 0.00000000 0.00000000 C 2 1 0 2.913787811871 111.84969259 0.00000000 C 3 2 1 2.896259285884 111.61652272 175.31641582 C 4 3 2 2.856277639205 114.80646924 175.29414476 C 5 4 3 2.539710598266 127.24576292 359.59497191 C 4 3 2 2.870368645967 110.86875877 48.94165707 C 7 4 3 2.546904032995 122.81082173 342.14407147 C 8 7 4 2.842907647278 123.94858825 357.30713246 C 1 2 3 2.538796410312 125.85763271 240.48945286 H 1 2 3 2.094272758036 115.03879906 60.48554866 H 2 1 3 2.104750224909 107.82994303 118.26822647 H 3 2 1 2.096280312951 109.93791098 52.37482970 H 3 2 1 2.103875932046 109.13560333 295.89108330 H 4 3 2 2.118155654841 107.67279568 292.30090026 H 5 4 3 2.091282044924 114.35421760 179.79512120 H 6 5 4 2.081953911124 122.32083831 0.18420159 H 6 5 4 2.080812162083 120.98817457 179.83125218 H 7 4 3 2.085093027107 117.52723627 160.60413057 H 8 7 4 2.086073376950 119.21334199 177.43741096 H 9 8 7 2.101291196340 109.91572331 228.94290008 H 9 8 7 2.109457751158 109.01426333 114.70062488 H 10 1 2 2.080864903331 121.81523524 179.86006580 H 10 1 2 2.085745510609 121.17145231 359.84725258 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4762 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11958 la=0 lb=0: 1579 shell pairs la=1 lb=0: 1791 shell pairs la=1 lb=1: 534 shell pairs la=2 lb=0: 515 shell pairs la=2 lb=1: 296 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.71 MB left = 4086.29 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.562981479863 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.875e-04 Time for diagonalization ... 0.003 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 ... 0.004 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 ... 104651 Total number of batches ... 1650 Average number of points per batch ... 63 Average number of grid points per atom ... 4360 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6136577760270825 0.00e+00 5.18e-04 3.45e-03 1.37e-02 0.700 0.1 2 -388.6141896477626574 -5.32e-04 4.77e-04 3.13e-03 1.06e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6146031192516261 -4.13e-04 3.72e-04 2.35e-03 7.72e-03 0.700 0.1 4 -388.6148976389424092 -2.95e-04 9.20e-04 5.61e-03 5.48e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6155883347127542 -6.91e-04 3.87e-05 1.90e-04 1.10e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6155889023727354 -5.68e-07 3.55e-05 2.01e-04 6.39e-05 0.1 7 -388.6155890397639610 -1.37e-07 1.63e-05 1.48e-04 2.71e-05 0.1 8 -388.6155890154226995 2.43e-08 1.31e-05 9.01e-05 4.57e-05 0.1 9 -388.6155890684170231 -5.30e-08 9.23e-06 5.17e-05 1.26e-05 0.1 10 -388.6155890602954628 8.12e-09 5.98e-06 3.43e-05 9.79e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61558907457430 Eh -10574.76779 eV Components: Nuclear Repulsion : 499.56298147986348 Eh 13593.79982 eV Electronic Energy : -888.17857055443778 Eh -24168.56761 eV One Electron Energy: -1513.26553056288481 Eh -41178.04854 eV Two Electron Energy: 625.08696000844702 Eh 17009.48093 eV Virial components: Potential Energy : -772.47968630286937 Eh -21020.24091 eV Kinetic Energy : 383.86409722829507 Eh 10445.47312 eV Virial Ratio : 2.01237805744426 DFT components: N(Alpha) : 37.000010671344 electrons N(Beta) : 37.000010671344 electrons N(Total) : 74.000021342687 electrons E(X) : -56.309852377009 Eh E(C) : -2.427318693135 Eh E(XC) : -58.737171070144 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.1216e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.4281e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.9792e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0986e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.7874e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.6376e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024148687 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.639737761416 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000446272 0.000193579 -0.000002369 2 C : 0.000249103 -0.000012428 -0.000084591 3 C : -0.000006381 0.000257471 -0.000011059 4 C : -0.000286960 0.000030187 -0.000155087 5 C : -0.000444957 0.000200242 -0.000037173 6 C : -0.000333934 0.000411011 0.000142910 7 C : -0.000293844 -0.000397880 0.000006714 8 C : -0.000037100 -0.000552417 0.000158648 9 C : 0.000208503 -0.000376400 0.000160164 10 C : 0.000453688 0.000181938 -0.000202380 11 H : 0.000122000 0.000060621 0.000029998 12 H : 0.000081266 0.000001460 -0.000064718 13 H : 0.000003773 0.000124548 -0.000049553 14 H : 0.000006524 0.000073147 0.000055318 15 H : -0.000092585 0.000006356 -0.000096176 16 H : -0.000109983 0.000034774 -0.000007953 17 H : -0.000083529 0.000112131 0.000049469 18 H : -0.000060022 0.000061110 0.000029563 19 H : -0.000090659 -0.000114452 0.000012881 20 H : -0.000017480 -0.000126685 0.000048425 21 H : 0.000054774 -0.000139630 0.000016084 22 H : 0.000060547 -0.000095329 0.000087010 23 H : 0.000071250 0.000031641 -0.000022069 24 H : 0.000099733 0.000035005 -0.000064058 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 ... 0.0015200095 RMS gradient ... 0.0001791348 MAX gradient ... 0.0005524173 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000092407 -0.000665862 -0.001733139 2 C : 0.000415056 0.001998054 0.001107225 3 C : -0.000795741 -0.000354493 -0.000965470 4 C : 0.000890025 0.000203475 0.001170348 5 C : 0.000719757 -0.000348430 -0.001122973 6 C : -0.000498548 0.000031785 0.000359268 7 C : -0.001698328 -0.000547565 -0.000486960 8 C : 0.000667102 0.000293286 0.000661500 9 C : 0.000352002 -0.001218626 -0.000520138 10 C : 0.000134311 0.000284582 0.000622988 11 H : -0.000205074 -0.000074592 0.000362671 12 H : 0.000658195 0.000048989 -0.000185716 13 H : 0.000139804 0.000195360 0.000472613 14 H : -0.000135339 0.000387224 -0.000009968 15 H : -0.000019917 0.000182989 -0.000099461 16 H : -0.000167439 0.000021280 -0.000036411 17 H : 0.000206116 0.000103241 0.000001867 18 H : -0.000086192 0.000054150 0.000059973 19 H : 0.000055294 -0.000189967 0.000273368 20 H : 0.000067141 0.000102435 0.000521134 21 H : -0.000347658 -0.000013462 -0.000346687 22 H : -0.000191270 -0.000417400 0.000140417 23 H : 0.000009353 0.000030584 -0.000099862 24 H : -0.000076243 -0.000107038 -0.000146589 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000359695 0.0000080037 0.0002451793 Norm of the Cartesian gradient ... 0.0048925903 RMS gradient ... 0.0005765973 MAX gradient ... 0.0019980540 ------- TIMINGS ------- Total SCF gradient time .... 0.719 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.026 sec ( 3.6%) RI-J Coulomb gradient .... 0.149 sec ( 20.7%) XC gradient .... 0.509 sec ( 70.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.639737761 Eh Current gradient norm .... 0.004892590 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 .... 0.982198496 Lowest eigenvalues of augmented Hessian: -0.000252401 0.005691762 0.012191236 0.014120521 0.021353497 Length of the computed step .... 0.191250533 The final length of the internal step .... 0.191250533 Converting the step to Cartesian space: Initial RMS(Int)= 0.0177571662 Transforming coordinates: Iter 0: RMS(Cart)= 0.0386925492 RMS(Int)= 1.0100447168 done Storing new coordinates .... done The predicted energy change is .... -0.000130817 Previously predicted energy change .... -0.000317621 Actually observed energy change .... -0.000410043 Ratio of predicted to observed change .... 1.290982774 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004100428 0.0000050000 NO RMS gradient 0.0003033788 0.0001000000 NO MAX gradient 0.0011761558 0.0003000000 NO RMS step 0.0177571662 0.0020000000 NO MAX step 0.0502171222 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0032 Max(Angles) 0.33 Max(Dihed) 2.88 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5030 -0.000609 0.0005 1.5035 2. B(C 2,C 1) 1.5419 0.000424 -0.0030 1.5389 3. B(C 3,C 2) 1.5326 -0.000052 -0.0015 1.5312 4. B(C 4,C 3) 1.5115 -0.000414 0.0004 1.5119 5. B(C 5,C 4) 1.3440 0.000384 -0.0006 1.3434 6. B(C 6,C 3) 1.5189 0.000709 -0.0013 1.5177 7. B(C 7,C 6) 1.3478 0.000670 -0.0007 1.3470 8. B(C 8,C 7) 1.5044 -0.000059 -0.0010 1.5034 9. B(C 8,C 1) 1.5483 0.001176 -0.0032 1.5451 10. B(C 9,C 0) 1.3435 -0.000174 -0.0002 1.3433 11. B(H 10,C 0) 1.1082 0.000287 -0.0005 1.1077 12. B(H 11,C 1) 1.1138 0.000133 -0.0000 1.1137 13. B(H 12,C 2) 1.1093 -0.000041 0.0003 1.1096 14. B(H 13,C 2) 1.1133 0.000067 0.0002 1.1135 15. B(H 14,C 3) 1.1209 0.000087 0.0003 1.1212 16. B(H 15,C 4) 1.1067 0.000142 -0.0004 1.1063 17. B(H 16,C 5) 1.1017 0.000224 -0.0005 1.1012 18. B(H 17,C 5) 1.1011 0.000112 -0.0005 1.1007 19. B(H 18,C 6) 1.1034 0.000060 -0.0004 1.1030 20. B(H 19,C 7) 1.1039 0.000101 -0.0003 1.1036 21. B(H 20,C 8) 1.1120 -0.000047 0.0000 1.1120 22. B(H 21,C 8) 1.1163 0.000002 0.0004 1.1166 23. B(H 22,C 9) 1.1011 -0.000001 0.0000 1.1011 24. B(H 23,C 9) 1.1037 0.000180 -0.0005 1.1033 25. A(C 9,C 0,H 10) 119.10 0.000006 -0.11 118.99 26. A(C 1,C 0,C 9) 125.86 0.000632 0.07 125.92 27. A(C 1,C 0,H 10) 115.04 -0.000638 0.05 115.09 28. A(C 0,C 1,C 2) 111.85 0.000523 -0.11 111.74 29. A(C 2,C 1,C 8) 110.22 -0.000278 -0.07 110.16 30. A(C 0,C 1,H 11) 107.83 -0.000484 0.30 108.13 31. A(C 2,C 1,H 11) 107.73 0.000062 0.09 107.82 32. A(C 0,C 1,C 8) 111.27 0.000159 -0.10 111.17 33. A(C 8,C 1,H 11) 107.75 -0.000008 -0.12 107.63 34. A(C 3,C 2,H 13) 109.03 0.000021 0.08 109.11 35. A(H 12,C 2,H 13) 106.52 -0.000437 -0.23 106.29 36. A(C 1,C 2,C 3) 111.62 0.000001 0.33 111.95 37. A(C 1,C 2,H 13) 109.14 0.000307 0.01 109.15 38. A(C 1,C 2,H 12) 109.94 -0.000206 0.05 109.99 39. A(C 3,C 2,H 12) 110.46 0.000298 -0.29 110.17 40. A(C 2,C 3,C 4) 114.81 0.000143 -0.15 114.65 41. A(C 4,C 3,C 6) 110.69 -0.000443 0.14 110.83 42. A(C 4,C 3,H 14) 105.39 -0.000258 -0.24 105.15 43. A(C 2,C 3,H 14) 107.67 -0.000216 0.17 107.84 44. A(C 2,C 3,C 6) 110.87 0.000525 0.33 111.20 45. A(C 6,C 3,H 14) 106.92 0.000220 -0.32 106.60 46. A(C 5,C 4,H 15) 118.40 -0.000319 0.06 118.46 47. A(C 3,C 4,H 15) 114.35 -0.000135 -0.05 114.31 48. A(C 3,C 4,C 5) 127.25 0.000454 -0.01 127.24 49. A(H 16,C 5,H 17) 116.69 0.000009 -0.02 116.67 50. A(C 4,C 5,H 17) 120.99 0.000067 0.07 121.06 51. A(C 4,C 5,H 16) 122.32 -0.000076 -0.05 122.27 52. A(C 3,C 6,H 18) 117.53 0.000603 -0.30 117.23 53. A(C 3,C 6,C 7) 122.81 -0.000642 0.28 123.09 54. A(C 7,C 6,H 18) 119.64 0.000038 0.02 119.67 55. A(C 6,C 7,C 8) 123.95 0.000200 -0.08 123.87 56. A(C 8,C 7,H 19) 116.84 -0.000216 0.10 116.94 57. A(C 6,C 7,H 19) 119.21 0.000017 -0.02 119.19 58. A(C 1,C 8,C 7) 113.42 0.000315 -0.32 113.10 59. A(H 20,C 8,H 21) 104.71 0.000092 -0.04 104.67 60. A(C 7,C 8,H 21) 109.01 -0.000585 0.08 109.10 61. A(C 1,C 8,H 21) 110.05 0.000240 -0.07 109.98 62. A(C 7,C 8,H 20) 109.92 -0.000138 0.31 110.23 63. A(C 1,C 8,H 20) 109.36 0.000056 0.05 109.42 64. A(H 22,C 9,H 23) 117.01 -0.000014 -0.17 116.84 65. A(C 0,C 9,H 23) 121.17 -0.000173 0.28 121.45 66. A(C 0,C 9,H 22) 121.82 0.000187 -0.11 121.71 67. D(C 8,C 1,C 0,H 10) -63.28 -0.000061 -0.16 -63.44 68. D(C 2,C 1,C 0,H 10) 60.49 0.000078 -0.37 60.11 69. D(H 11,C 1,C 0,C 9) -1.24 0.000147 -0.22 -1.46 70. D(C 2,C 1,C 0,C 9) -119.51 0.000071 -0.44 -119.95 71. D(C 8,C 1,C 0,C 9) 116.72 -0.000068 -0.22 116.50 72. D(C 3,C 2,C 1,C 8) -60.33 0.000357 -0.17 -60.49 73. D(C 3,C 2,C 1,C 0) 175.32 -0.000020 0.05 175.37 74. D(H 12,C 2,C 1,H 11) -65.95 -0.000005 -0.19 -66.14 75. D(H 12,C 2,C 1,C 0) 52.37 -0.000255 0.16 52.53 76. D(H 12,C 2,C 1,C 8) 176.73 0.000122 -0.06 176.67 77. D(C 3,C 2,C 1,H 11) 56.99 0.000230 -0.30 56.69 78. D(C 4,C 3,C 2,H 13) 54.66 -0.000119 -1.94 52.71 79. D(C 4,C 3,C 2,C 1) 175.29 0.000280 -1.65 173.64 80. D(C 6,C 3,C 2,C 1) 48.94 0.000321 -2.03 46.91 81. D(C 4,C 3,C 2,H 12) -62.06 0.000227 -1.55 -63.62 82. D(C 6,C 3,C 2,H 13) -71.70 -0.000077 -2.33 -74.02 83. D(C 6,C 3,C 2,H 12) 171.58 0.000269 -1.94 169.65 84. D(H 15,C 4,C 3,C 6) -53.76 0.000159 0.82 -52.94 85. D(C 5,C 4,C 3,H 14) -118.71 -0.000049 0.70 -118.01 86. D(H 15,C 4,C 3,C 2) 179.80 -0.000297 0.34 180.13 87. D(C 5,C 4,C 3,C 6) 126.04 0.000048 1.13 127.17 88. D(C 5,C 4,C 3,C 2) -0.41 -0.000408 0.65 0.25 89. D(H 17,C 5,C 4,H 15) -0.38 -0.000035 0.05 -0.33 90. D(H 17,C 5,C 4,C 3) 179.83 0.000080 -0.28 179.55 91. D(H 16,C 5,C 4,H 15) 179.98 -0.000016 0.08 180.06 92. D(H 16,C 5,C 4,C 3) 0.18 0.000099 -0.25 -0.06 93. D(H 18,C 6,C 3,C 2) 160.60 -0.000205 2.37 162.98 94. D(C 7,C 6,C 3,H 14) 99.25 -0.000013 2.09 101.34 95. D(C 7,C 6,C 3,C 4) -146.46 -0.000419 1.70 -144.76 96. D(H 18,C 6,C 3,C 4) 32.00 -0.000460 2.18 34.18 97. D(C 7,C 6,C 3,C 2) -17.86 -0.000165 1.90 -15.96 98. D(H 19,C 7,C 6,H 18) -0.99 -0.000148 0.13 -0.87 99. D(H 19,C 7,C 6,C 3) 177.44 -0.000182 0.60 178.04 100. D(C 8,C 7,C 6,H 18) 178.88 -0.000171 0.00 178.88 101. D(C 8,C 7,C 6,C 3) -2.69 -0.000204 0.48 -2.21 102. D(H 21,C 8,C 7,C 6) 114.70 0.000523 -2.88 111.82 103. D(H 20,C 8,C 7,H 19) 48.82 0.000213 -2.84 45.98 104. D(H 20,C 8,C 7,C 6) -131.06 0.000235 -2.72 -133.77 105. D(C 1,C 8,C 7,H 19) 171.58 0.000406 -2.74 168.84 106. D(C 1,C 8,C 7,C 6) -8.29 0.000429 -2.62 -10.91 107. D(H 20,C 8,C 1,H 11) 44.46 -0.000302 2.53 46.99 108. D(H 20,C 8,C 1,C 2) 161.76 -0.000386 2.52 164.28 109. D(H 20,C 8,C 1,C 0) -73.55 0.000200 2.28 -71.28 110. D(C 7,C 8,C 1,H 11) -78.61 -0.000386 2.29 -76.32 111. D(C 7,C 8,C 1,C 2) 38.69 -0.000470 2.29 40.97 112. D(C 7,C 8,C 1,C 0) 163.38 0.000116 2.04 165.42 113. D(H 23,C 9,C 0,H 10) 179.85 -0.000034 0.06 179.91 114. D(H 23,C 9,C 0,C 1) -0.15 -0.000026 0.12 -0.03 115. D(H 22,C 9,C 0,H 10) -0.14 -0.000038 0.09 -0.05 116. D(H 22,C 9,C 0,C 1) 179.86 -0.000031 0.15 180.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.991 %) Internal coordinates : 0.000 s ( 1.352 %) B/P matrices and projection : 0.002 s (52.862 %) Hessian update/contruction : 0.000 s ( 5.070 %) Making the step : 0.001 s (15.322 %) Converting the step to Cartesian: 0.000 s ( 1.645 %) Storing new data : 0.000 s ( 0.406 %) Checking convergence : 0.000 s ( 0.541 %) Final printing : 0.001 s (21.789 %) Total time : 0.004 s Time for energy+gradient : 5.081 s Time for complete geometry iter : 5.652 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.413568 0.479631 -0.130169 C 1.109707 -0.232893 -0.359611 C -0.096191 0.663558 -0.027002 C -1.424912 -0.017502 -0.365895 C -2.654999 0.743714 0.073808 C -2.694930 1.926576 0.709301 C -1.457440 -1.443219 0.153231 C -0.352048 -2.110124 0.537901 C 1.038335 -1.544268 0.454319 C 3.353635 0.721322 -1.058739 H 2.584662 0.822834 0.909030 H 1.047027 -0.501907 -1.438563 H -0.011773 1.629134 -0.567232 H -0.079557 0.910783 1.058609 H -1.503310 -0.081195 -1.482517 H -3.611283 0.244711 -0.171782 H -1.781893 2.478010 0.982968 H -3.654161 2.395339 0.976871 H -2.443739 -1.931453 0.227381 H -0.452273 -3.134309 0.936527 H 1.732294 -2.292403 0.012492 H 1.426351 -1.374061 1.487442 H 4.287035 1.251374 -0.813096 H 3.225897 0.396348 -2.105276 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.560983 0.906370 -0.245984 1 C 6.0000 0 12.011 2.097042 -0.440104 -0.679566 2 C 6.0000 0 12.011 -0.181775 1.253943 -0.051026 3 C 6.0000 0 12.011 -2.692694 -0.033074 -0.691440 4 C 6.0000 0 12.011 -5.017222 1.405416 0.139476 5 C 6.0000 0 12.011 -5.092680 3.640701 1.340385 6 C 6.0000 0 12.011 -2.754163 -2.727289 0.289566 7 C 6.0000 0 12.011 -0.665275 -3.987557 1.016485 8 C 6.0000 0 12.011 1.962168 -2.918243 0.858538 9 C 6.0000 0 12.011 6.337452 1.363102 -2.000727 10 H 1.0000 0 1.008 4.884303 1.554932 1.717818 11 H 1.0000 0 1.008 1.978595 -0.948467 -2.718490 12 H 1.0000 0 1.008 -0.022248 3.078618 -1.071914 13 H 1.0000 0 1.008 -0.150342 1.721130 2.000482 14 H 1.0000 0 1.008 -2.840843 -0.153437 -2.801552 15 H 1.0000 0 1.008 -6.824335 0.462438 -0.324621 16 H 1.0000 0 1.008 -3.367290 4.682760 1.857541 17 H 1.0000 0 1.008 -6.905364 4.526535 1.846018 18 H 1.0000 0 1.008 -4.617998 -3.649918 0.429687 19 H 1.0000 0 1.008 -0.854672 -5.922986 1.769779 20 H 1.0000 0 1.008 3.273562 -4.332014 0.023607 21 H 1.0000 0 1.008 2.695413 -2.596600 2.810859 22 H 1.0000 0 1.008 8.101322 2.364754 -1.536528 23 H 1.0000 0 1.008 6.096062 0.748989 -3.978394 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503458779728 0.00000000 0.00000000 C 2 1 0 1.538974967618 111.74672004 0.00000000 C 3 2 1 1.531074725164 111.90471445 175.39501684 C 4 3 2 1.511920099796 114.69160199 173.64483965 C 5 4 3 1.343357123445 127.23504997 0.27182998 C 4 3 2 1.517636286527 111.14753104 46.91497894 C 7 4 3 1.347079576817 123.03697151 344.06052655 C 8 7 4 1.503444382861 123.82557756 357.78013856 C 1 2 3 1.343273088609 125.92326792 240.04374237 H 1 2 3 1.107699321018 115.08501789 60.10405552 H 2 1 3 1.113747943459 108.12668528 118.50274254 H 3 2 1 1.109645339994 110.00115348 52.54421542 H 3 2 1 1.113529399915 109.16718964 296.29122101 H 4 3 2 1.121182172963 107.84214754 290.39989769 H 5 4 3 1.106253086475 114.30721440 180.15485144 H 6 5 4 1.101186064098 122.26635998 359.93567786 H 6 5 4 1.100661837774 121.05868409 179.55290204 H 7 4 3 1.103021762976 117.25711268 162.98167452 H 8 7 4 1.103586358372 119.21434494 178.03480237 H 9 8 7 1.111979111906 110.24353416 226.23611663 H 9 8 7 1.116633864434 109.10437199 111.81356210 H 10 1 2 1.101149287861 121.71010010 180.01406395 H 10 1 2 1.103251678274 121.44693652 359.97179610 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.841125347325 0.00000000 0.00000000 C 2 1 0 2.908241215759 111.74672004 0.00000000 C 3 2 1 2.893311921129 111.90471445 175.39501684 C 4 3 2 2.857114924986 114.69160199 173.64483965 C 5 4 3 2.538577063363 127.23504997 0.27182998 C 4 3 2 2.867916952436 111.14753104 46.91497894 C 7 4 3 2.545611480782 123.03697151 344.06052655 C 8 7 4 2.841098141189 123.82557756 357.78013856 C 1 2 3 2.538418260538 125.92326792 240.04374237 H 1 2 3 2.093248355455 115.08501789 60.10405552 H 2 1 3 2.104678595355 108.12668528 118.50274254 H 3 2 1 2.096925798370 110.00115348 52.54421542 H 3 2 1 2.104265607910 109.16718964 296.29122101 H 4 3 2 2.118727253135 107.84214754 290.39989769 H 5 4 3 2.090515368243 114.30721440 180.15485144 H 6 5 4 2.080940083636 122.26635998 359.93567786 H 6 5 4 2.079949439450 121.05868409 179.55290204 H 7 4 3 2.084409051779 117.25711268 162.98167452 H 8 7 4 2.085475982455 119.21434494 178.03480237 H 9 8 7 2.101335988143 110.24353416 226.23611663 H 9 8 7 2.110132195643 109.10437199 111.81356210 H 10 1 2 2.080870586619 121.71010010 180.01406395 H 10 1 2 2.084843528728 121.44693652 359.97179610 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4765 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11957 la=0 lb=0: 1579 shell pairs la=1 lb=0: 1792 shell pairs la=1 lb=1: 534 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 297 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.71 MB left = 4086.29 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.890904836885 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.868e-04 Time for diagonalization ... 0.003 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 ... 0.004 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 ... 104634 Total number of batches ... 1647 Average number of points per batch ... 63 Average number of grid points per atom ... 4360 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6142963200385907 0.00e+00 4.30e-04 3.23e-03 1.28e-02 0.700 0.1 2 -388.6146929560666763 -3.97e-04 3.99e-04 2.93e-03 9.95e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6150028217071508 -3.10e-04 3.13e-04 2.20e-03 7.22e-03 0.700 0.1 4 -388.6152239881000128 -2.21e-04 7.77e-04 5.24e-03 5.13e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6157427850410500 -5.19e-04 3.46e-05 1.89e-04 1.08e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6157432750996463 -4.90e-07 3.21e-05 2.02e-04 6.11e-05 0.1 7 -388.6157434096317616 -1.35e-07 1.04e-05 1.15e-04 1.54e-05 0.1 8 -388.6157433903371725 1.93e-08 7.67e-06 7.40e-05 3.64e-05 0.1 9 -388.6157434200137573 -2.97e-08 5.52e-06 3.86e-05 6.89e-06 0.1 10 -388.6157434147743857 5.24e-09 3.40e-06 2.24e-05 7.57e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61574342178500 Eh -10574.77199 eV Components: Nuclear Repulsion : 499.89090483688489 Eh 13602.72307 eV Electronic Energy : -888.50664825866988 Eh -24177.49506 eV One Electron Energy: -1513.91476704611568 Eh -41195.71516 eV Two Electron Energy: 625.40811878744580 Eh 17018.22010 eV Virial components: Potential Energy : -772.49890971737068 Eh -21020.76401 eV Kinetic Energy : 383.88316629558574 Eh 10445.99202 eV Virial Ratio : 2.01232817050007 DFT components: N(Alpha) : 37.000013690778 electrons N(Beta) : 37.000013690778 electrons N(Total) : 74.000027381557 electrons E(X) : -56.314607746496 Eh E(C) : -2.427728055764 Eh E(XC) : -58.742335802260 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.2394e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2428e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.4050e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0821e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.5714e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2158e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024166496 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.639909917756 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000445905 0.000194182 -0.000003190 2 C : 0.000249283 -0.000013584 -0.000082890 3 C : -0.000006519 0.000258218 -0.000016334 4 C : -0.000288463 0.000030691 -0.000157244 5 C : -0.000446615 0.000201614 -0.000031474 6 C : -0.000332738 0.000410384 0.000149085 7 C : -0.000293190 -0.000399979 -0.000002987 8 C : -0.000035576 -0.000554400 0.000153511 9 C : 0.000208767 -0.000372335 0.000169178 10 C : 0.000455631 0.000179313 -0.000203387 11 H : 0.000121895 0.000061154 0.000029311 12 H : 0.000080234 0.000000120 -0.000063294 13 H : 0.000003795 0.000124231 -0.000052883 14 H : 0.000005727 0.000074760 0.000053594 15 H : -0.000092706 0.000006743 -0.000096269 16 H : -0.000110327 0.000034761 -0.000005708 17 H : -0.000083728 0.000112189 0.000050691 18 H : -0.000059804 0.000060867 0.000030731 19 H : -0.000090677 -0.000114903 0.000009326 20 H : -0.000017420 -0.000127578 0.000046461 21 H : 0.000055051 -0.000137969 0.000020367 22 H : 0.000060111 -0.000093776 0.000089917 23 H : 0.000071486 0.000031301 -0.000022286 24 H : 0.000099875 0.000033995 -0.000064226 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 ... 0.0015223626 RMS gradient ... 0.0001794121 MAX gradient ... 0.0005544004 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000121859 -0.000441927 -0.000955997 2 C : -0.000824068 0.001565535 0.001238910 3 C : -0.000204663 -0.002075351 -0.001071225 4 C : 0.001324536 0.000331829 0.001621294 5 C : 0.000628393 0.000342449 -0.000718751 6 C : -0.000536055 -0.000243462 0.000185334 7 C : -0.000833741 -0.000722693 -0.000498608 8 C : 0.000489748 0.000985418 0.000383228 9 C : -0.000241741 -0.000611905 -0.000885763 10 C : -0.000388438 0.000010034 0.000490133 11 H : -0.000104299 -0.000058369 0.000028064 12 H : 0.000278917 -0.000145965 -0.000058852 13 H : -0.000024970 0.000253361 0.000313766 14 H : -0.000190344 0.000747927 -0.000026243 15 H : -0.000308849 0.000076628 -0.000112219 16 H : 0.000106434 0.000078024 -0.000039455 17 H : -0.000033804 -0.000135215 -0.000099473 18 H : 0.000199973 0.000018587 -0.000015933 19 H : 0.000251858 0.000110519 0.000110806 20 H : 0.000152717 0.000147985 0.000208341 21 H : 0.000069396 0.000063772 -0.000227411 22 H : -0.000181453 -0.000383820 0.000230875 23 H : -0.000018988 -0.000057815 -0.000137631 24 H : 0.000267584 0.000144452 0.000036812 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001711176 -0.0000635779 0.0001892997 Norm of the Cartesian gradient ... 0.0048257479 RMS gradient ... 0.0005687198 MAX gradient ... 0.0020753508 ------- TIMINGS ------- Total SCF gradient time .... 0.704 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.028 sec ( 4.0%) RI-J Coulomb gradient .... 0.146 sec ( 20.7%) XC gradient .... 0.491 sec ( 69.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.639909918 Eh Current gradient norm .... 0.004825748 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 .... 0.990218958 Lowest eigenvalues of augmented Hessian: -0.000119268 0.003832473 0.012193318 0.014145883 0.021269335 Length of the computed step .... 0.140900250 The final length of the internal step .... 0.140900250 Converting the step to Cartesian space: Initial RMS(Int)= 0.0130822598 Transforming coordinates: Iter 0: RMS(Cart)= 0.0282591817 RMS(Int)= 0.0130487388 done Storing new coordinates .... done The predicted energy change is .... -0.000060818 Previously predicted energy change .... -0.000130817 Actually observed energy change .... -0.000172156 Ratio of predicted to observed change .... 1.316013079 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001721563 0.0000050000 NO RMS gradient 0.0002663270 0.0001000000 NO MAX gradient 0.0010899590 0.0003000000 NO RMS step 0.0130822598 0.0020000000 NO MAX step 0.0387872921 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0019 Max(Angles) 0.30 Max(Dihed) 2.22 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) 1.5035 -0.000386 0.0007 1.5042 2. B(C 2,C 1) 1.5390 -0.000909 0.0002 1.5392 3. B(C 3,C 2) 1.5311 -0.001090 0.0011 1.5322 4. B(C 4,C 3) 1.5119 -0.000467 0.0007 1.5127 5. B(C 5,C 4) 1.3434 -0.000269 -0.0001 1.3432 6. B(C 6,C 3) 1.5176 0.000083 -0.0004 1.5172 7. B(C 7,C 6) 1.3471 -0.000057 -0.0003 1.3468 8. B(C 8,C 7) 1.5034 -0.000689 0.0004 1.5039 9. B(C 8,C 1) 1.5451 -0.000023 -0.0019 1.5432 10. B(C 9,C 0) 1.3433 -0.000347 0.0002 1.3434 11. B(H 10,C 0) 1.1077 -0.000010 -0.0003 1.1074 12. B(H 11,C 1) 1.1137 0.000077 -0.0002 1.1135 13. B(H 12,C 2) 1.1096 0.000066 -0.0000 1.1096 14. B(H 13,C 2) 1.1135 0.000137 -0.0002 1.1133 15. B(H 14,C 3) 1.1212 0.000129 -0.0002 1.1210 16. B(H 15,C 4) 1.1063 -0.000119 -0.0001 1.1062 17. B(H 16,C 5) 1.1012 -0.000119 -0.0002 1.1010 18. B(H 17,C 5) 1.1007 -0.000171 -0.0000 1.1007 19. B(H 18,C 6) 1.1030 -0.000266 0.0002 1.1032 20. B(H 19,C 7) 1.1036 -0.000076 -0.0001 1.1035 21. B(H 20,C 8) 1.1120 0.000090 -0.0001 1.1119 22. B(H 21,C 8) 1.1166 0.000093 -0.0000 1.1166 23. B(H 22,C 9) 1.1011 -0.000076 0.0001 1.1012 24. B(H 23,C 9) 1.1033 -0.000106 -0.0001 1.1031 25. A(C 9,C 0,H 10) 118.99 -0.000211 -0.01 118.98 26. A(C 1,C 0,C 9) 125.92 0.000675 -0.11 125.81 27. A(C 1,C 0,H 10) 115.09 -0.000464 0.12 115.21 28. A(C 0,C 1,C 2) 111.75 0.000264 -0.17 111.58 29. A(C 2,C 1,C 8) 110.14 0.000079 -0.21 109.93 30. A(C 0,C 1,H 11) 108.13 -0.000103 0.22 108.35 31. A(C 2,C 1,H 11) 107.82 -0.000002 0.08 107.89 32. A(C 0,C 1,C 8) 111.22 -0.000092 0.01 111.23 33. A(C 8,C 1,H 11) 107.62 -0.000163 0.08 107.70 34. A(C 3,C 2,H 13) 109.12 0.000156 0.01 109.12 35. A(H 12,C 2,H 13) 106.28 -0.000585 0.15 106.43 36. A(C 1,C 2,C 3) 111.90 0.000152 0.05 111.95 37. A(C 1,C 2,H 13) 109.17 0.000327 -0.17 109.00 38. A(C 1,C 2,H 12) 110.00 -0.000140 0.04 110.05 39. A(C 3,C 2,H 12) 110.20 0.000059 -0.10 110.10 40. A(C 2,C 3,C 4) 114.69 -0.000123 -0.11 114.58 41. A(C 4,C 3,C 6) 110.86 0.000074 -0.01 110.85 42. A(C 4,C 3,H 14) 105.15 -0.000415 0.07 105.22 43. A(C 2,C 3,H 14) 107.84 0.000067 0.08 107.92 44. A(C 2,C 3,C 6) 111.15 0.000313 0.05 111.20 45. A(C 6,C 3,H 14) 106.61 0.000050 -0.10 106.50 46. A(C 5,C 4,H 15) 118.46 -0.000156 0.06 118.52 47. A(C 3,C 4,H 15) 114.31 -0.000176 0.02 114.33 48. A(C 3,C 4,C 5) 127.24 0.000332 -0.08 127.15 49. A(H 16,C 5,H 17) 116.67 0.000008 -0.01 116.67 50. A(C 4,C 5,H 17) 121.06 0.000233 -0.02 121.04 51. A(C 4,C 5,H 16) 122.27 -0.000241 0.02 122.29 52. A(C 3,C 6,H 18) 117.26 0.000344 -0.21 117.04 53. A(C 3,C 6,C 7) 123.04 -0.000571 0.26 123.29 54. A(C 7,C 6,H 18) 119.70 0.000227 -0.04 119.66 55. A(C 6,C 7,C 8) 123.83 0.000253 -0.12 123.70 56. A(C 8,C 7,H 19) 116.96 -0.000302 0.13 117.09 57. A(C 6,C 7,H 19) 119.21 0.000049 -0.01 119.21 58. A(C 1,C 8,C 7) 113.04 -0.000011 -0.30 112.74 59. A(H 20,C 8,H 21) 104.67 0.000047 0.04 104.72 60. A(C 7,C 8,H 21) 109.10 -0.000560 0.21 109.32 61. A(C 1,C 8,H 21) 110.00 0.000375 -0.10 109.90 62. A(C 7,C 8,H 20) 110.24 0.000192 0.08 110.33 63. A(C 1,C 8,H 20) 109.44 -0.000036 0.09 109.53 64. A(H 22,C 9,H 23) 116.84 -0.000290 -0.00 116.84 65. A(C 0,C 9,H 23) 121.45 0.000303 0.05 121.50 66. A(C 0,C 9,H 22) 121.71 -0.000013 -0.05 121.66 67. D(C 8,C 1,C 0,H 10) -63.44 -0.000112 -0.05 -63.49 68. D(C 2,C 1,C 0,H 10) 60.10 0.000116 -0.44 59.67 69. D(H 11,C 1,C 0,C 9) -1.45 0.000176 -0.34 -1.80 70. D(C 2,C 1,C 0,C 9) -119.96 0.000089 -0.48 -120.43 71. D(C 8,C 1,C 0,C 9) 116.50 -0.000139 -0.10 116.41 72. D(C 3,C 2,C 1,C 8) -60.46 0.000215 -0.54 -61.00 73. D(C 3,C 2,C 1,C 0) 175.40 0.000087 -0.30 175.10 74. D(H 12,C 2,C 1,H 11) -66.14 -0.000020 -0.46 -66.60 75. D(H 12,C 2,C 1,C 0) 52.54 0.000006 -0.23 52.31 76. D(H 12,C 2,C 1,C 8) 176.69 0.000134 -0.48 176.21 77. D(C 3,C 2,C 1,H 11) 56.71 0.000061 -0.52 56.19 78. D(C 4,C 3,C 2,H 13) 52.72 -0.000238 -0.99 51.73 79. D(C 4,C 3,C 2,C 1) 173.64 0.000376 -1.14 172.50 80. D(C 6,C 3,C 2,C 1) 46.91 0.000105 -1.11 45.81 81. D(C 4,C 3,C 2,H 12) -63.62 0.000344 -1.12 -64.74 82. D(C 6,C 3,C 2,H 13) -74.01 -0.000510 -0.96 -74.97 83. D(C 6,C 3,C 2,H 12) 169.65 0.000073 -1.09 168.56 84. D(H 15,C 4,C 3,C 6) -52.97 0.000108 0.76 -52.20 85. D(C 5,C 4,C 3,H 14) -118.01 -0.000071 0.90 -117.12 86. D(H 15,C 4,C 3,C 2) -179.85 -0.000286 0.76 -179.09 87. D(C 5,C 4,C 3,C 6) 127.15 0.000061 0.99 128.14 88. D(C 5,C 4,C 3,C 2) 0.27 -0.000333 0.98 1.25 89. D(H 17,C 5,C 4,H 15) -0.33 -0.000045 0.10 -0.23 90. D(H 17,C 5,C 4,C 3) 179.55 0.000004 -0.13 179.42 91. D(H 16,C 5,C 4,H 15) -179.94 -0.000000 0.04 -179.90 92. D(H 16,C 5,C 4,C 3) -0.06 0.000048 -0.19 -0.25 93. D(H 18,C 6,C 3,C 2) 162.98 -0.000072 1.61 164.59 94. D(C 7,C 6,C 3,H 14) 101.33 0.000178 1.21 102.54 95. D(C 7,C 6,C 3,C 4) -144.75 -0.000247 1.23 -143.52 96. D(H 18,C 6,C 3,C 4) 34.17 -0.000218 1.68 35.86 97. D(C 7,C 6,C 3,C 2) -15.94 -0.000100 1.15 -14.79 98. D(H 19,C 7,C 6,H 18) -0.86 -0.000028 0.03 -0.83 99. D(H 19,C 7,C 6,C 3) 178.03 0.000002 0.49 178.53 100. D(C 8,C 7,C 6,H 18) 178.88 -0.000035 -0.01 178.87 101. D(C 8,C 7,C 6,C 3) -2.22 -0.000005 0.45 -1.77 102. D(H 21,C 8,C 7,C 6) 111.81 0.000322 -2.22 109.59 103. D(H 20,C 8,C 7,H 19) 45.99 0.000163 -2.05 43.93 104. D(H 20,C 8,C 7,C 6) -133.76 0.000169 -2.01 -135.78 105. D(C 1,C 8,C 7,H 19) 168.84 0.000250 -2.09 166.75 106. D(C 1,C 8,C 7,C 6) -10.91 0.000256 -2.05 -12.96 107. D(H 20,C 8,C 1,H 11) 46.99 -0.000089 1.91 48.90 108. D(H 20,C 8,C 1,C 2) 164.27 -0.000143 1.92 166.20 109. D(H 20,C 8,C 1,C 0) -71.27 0.000188 1.57 -69.70 110. D(C 7,C 8,C 1,H 11) -76.31 -0.000303 1.95 -74.36 111. D(C 7,C 8,C 1,C 2) 40.98 -0.000357 1.96 42.94 112. D(C 7,C 8,C 1,C 0) 165.43 -0.000025 1.61 167.04 113. D(H 23,C 9,C 0,H 10) 179.91 -0.000016 0.02 179.93 114. D(H 23,C 9,C 0,C 1) -0.03 0.000012 0.07 0.04 115. D(H 22,C 9,C 0,H 10) -0.05 -0.000001 0.01 -0.04 116. D(H 22,C 9,C 0,C 1) -179.99 0.000026 0.05 -179.94 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.028 %) Internal coordinates : 0.000 s ( 1.363 %) B/P matrices and projection : 0.002 s (51.854 %) Hessian update/contruction : 0.000 s ( 4.982 %) Making the step : 0.001 s (15.080 %) Converting the step to Cartesian: 0.000 s ( 1.810 %) Storing new data : 0.000 s ( 0.469 %) Checking convergence : 0.000 s ( 0.581 %) Final printing : 0.001 s (22.811 %) Total time : 0.004 s Time for energy+gradient : 4.925 s Time for complete geometry iter : 5.476 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.412068 0.482941 -0.134085 C 1.109032 -0.234493 -0.357751 C -0.096177 0.665768 -0.032033 C -1.426704 -0.014385 -0.370613 C -2.654678 0.740535 0.088018 C -2.689545 1.924132 0.722163 C -1.453862 -1.446000 0.131032 C -0.351121 -2.112606 0.522890 C 1.035522 -1.532592 0.473466 C 3.354548 0.709417 -1.064298 H 2.580892 0.842855 0.899469 H 1.044373 -0.516944 -1.432928 H -0.010144 1.628472 -0.577113 H -0.079704 0.915587 1.052793 H -1.513142 -0.066472 -1.487073 H -3.612058 0.237610 -0.144574 H -1.774946 2.479163 0.982412 H -3.646581 2.389567 1.003032 H -2.437853 -1.942575 0.178309 H -0.451102 -3.144922 0.899720 H 1.751693 -2.277800 0.063559 H 1.392216 -1.338786 1.513650 H 4.287315 1.243223 -0.824115 H 3.229961 0.368302 -2.105930 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.558148 0.912626 -0.253384 1 C 6.0000 0 12.011 2.095767 -0.443127 -0.676051 2 C 6.0000 0 12.011 -0.181749 1.258120 -0.060533 3 C 6.0000 0 12.011 -2.696080 -0.027184 -0.700356 4 C 6.0000 0 12.011 -5.016615 1.399409 0.166330 5 C 6.0000 0 12.011 -5.082503 3.636083 1.364691 6 C 6.0000 0 12.011 -2.747402 -2.732543 0.247614 7 C 6.0000 0 12.011 -0.663523 -3.992248 0.988118 8 C 6.0000 0 12.011 1.956853 -2.896180 0.894721 9 C 6.0000 0 12.011 6.339177 1.340603 -2.011232 10 H 1.0000 0 1.008 4.877179 1.592766 1.699750 11 H 1.0000 0 1.008 1.973579 -0.976882 -2.707842 12 H 1.0000 0 1.008 -0.019170 3.077366 -1.090586 13 H 1.0000 0 1.008 -0.150619 1.730208 1.989490 14 H 1.0000 0 1.008 -2.859425 -0.125613 -2.810160 15 H 1.0000 0 1.008 -6.825800 0.449018 -0.273206 16 H 1.0000 0 1.008 -3.354162 4.684940 1.856490 17 H 1.0000 0 1.008 -6.891040 4.515627 1.895456 18 H 1.0000 0 1.008 -4.606875 -3.670934 0.336954 19 H 1.0000 0 1.008 -0.852459 -5.943042 1.700225 20 H 1.0000 0 1.008 3.310219 -4.304418 0.120109 21 H 1.0000 0 1.008 2.630907 -2.529938 2.860383 22 H 1.0000 0 1.008 8.101852 2.349352 -1.557352 23 H 1.0000 0 1.008 6.103742 0.695990 -3.979631 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504207113140 0.00000000 0.00000000 C 2 1 0 1.539185840300 111.58402027 0.00000000 C 3 2 1 1.532170609665 111.93536734 175.10820399 C 4 3 2 1.512669179611 114.60833463 172.50660254 C 5 4 3 1.343226385219 127.15456806 1.26271860 C 4 3 2 1.517202729758 111.18330778 45.80878005 C 7 4 3 1.346831489682 123.26868361 345.22075817 C 8 7 4 1.503874546116 123.67558594 358.22872038 C 1 2 3 1.343449816275 125.81438015 239.56444202 H 1 2 3 1.107372562384 115.20536325 59.66714939 H 2 1 3 1.113537332091 108.35185806 118.64110415 H 3 2 1 1.109645189147 110.04643438 52.31521265 H 3 2 1 1.113340146578 109.01730438 295.94277815 H 4 3 2 1.121011927010 107.91879012 289.35331584 H 5 4 3 1.106168372135 114.32709410 180.92179655 H 6 5 4 1.101035672725 122.29104455 359.74545981 H 6 5 4 1.100652640580 121.04169347 179.41776254 H 7 4 3 1.103204339150 117.05615474 164.59023857 H 8 7 4 1.103482349564 119.22211226 178.52571178 H 9 8 7 1.111871299410 110.33599189 224.22917592 H 9 8 7 1.116590283597 109.32183562 109.58321799 H 10 1 2 1.101223070858 121.66290413 180.06401882 H 10 1 2 1.103121863738 121.49673538 0.03750801 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842539492531 0.00000000 0.00000000 C 2 1 0 2.908639707376 111.58402027 0.00000000 C 3 2 1 2.895382842711 111.93536734 175.10820399 C 4 3 2 2.858530480689 114.60833463 172.50660254 C 5 4 3 2.538330003921 127.15456806 1.26271860 C 4 3 2 2.867097648880 111.18330778 45.80878005 C 7 4 3 2.545142664041 123.26868361 345.22075817 C 8 7 4 2.841911031934 123.67558594 358.22872038 C 1 2 3 2.538752227426 125.81438015 239.56444202 H 1 2 3 2.092630871125 115.20536325 59.66714939 H 2 1 3 2.104280597549 108.35185806 118.64110415 H 3 2 1 2.096925513312 110.04643438 52.31521265 H 3 2 1 2.103907970933 109.01730438 295.94277815 H 4 3 2 2.118405534908 107.91879012 289.35331584 H 5 4 3 2.090355281340 114.32709410 180.92179655 H 6 5 4 2.080655885128 122.29104455 359.74545981 H 6 5 4 2.079932059273 121.04169347 179.41776254 H 7 4 3 2.084754070748 117.05615474 164.59023857 H 8 7 4 2.085279434292 119.22211226 178.52571178 H 9 8 7 2.101132252052 110.33599189 224.22917592 H 9 8 7 2.110049839795 109.32183562 109.58321799 H 10 1 2 2.081010016278 121.66290413 180.06401882 H 10 1 2 2.084598214806 121.49673538 0.03750801 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4765 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11960 la=0 lb=0: 1579 shell pairs la=1 lb=0: 1792 shell pairs la=1 lb=1: 534 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 297 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.71 MB left = 4086.29 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 500.010349744258 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.916e-04 Time for diagonalization ... 0.003 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 ... 0.004 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 ... 104629 Total number of batches ... 1647 Average number of points per batch ... 63 Average number of grid points per atom ... 4360 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6150056500111418 0.00e+00 3.13e-04 2.43e-03 9.74e-03 0.700 0.1 2 -388.6152260124120517 -2.20e-04 2.92e-04 2.20e-03 7.54e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6153986930309543 -1.73e-04 2.30e-04 1.65e-03 5.48e-03 0.700 0.1 4 -388.6155220779567685 -1.23e-04 5.74e-04 4.01e-03 3.89e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6158116202248607 -2.90e-04 2.63e-05 1.49e-04 8.77e-05 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6158119157749411 -2.96e-07 2.46e-05 1.64e-04 4.83e-05 0.1 7 -388.6158119992524576 -8.35e-08 7.73e-06 6.72e-05 9.58e-06 0.1 8 -388.6158119885946576 1.07e-08 5.38e-06 4.53e-05 2.45e-05 0.1 9 -388.6158120035060506 -1.49e-08 3.62e-06 2.51e-05 4.09e-06 0.1 10 -388.6158119997905374 3.72e-09 2.19e-06 1.47e-05 5.44e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61581200482834 Eh -10574.77386 eV Components: Nuclear Repulsion : 500.01034974425846 Eh 13605.97333 eV Electronic Energy : -888.62616174908680 Eh -24180.74719 eV One Electron Energy: -1514.15450187581268 Eh -41202.23868 eV Two Electron Energy: 625.52834012672588 Eh 17021.49149 eV Virial components: Potential Energy : -772.50030724133217 Eh -21020.80204 eV Kinetic Energy : 383.88449523650377 Eh 10446.02818 eV Virial Ratio : 2.01232484465258 DFT components: N(Alpha) : 37.000007767238 electrons N(Beta) : 37.000007767238 electrons N(Total) : 74.000015534475 electrons E(X) : -56.314984963072 Eh E(C) : -2.427778100505 Eh E(XC) : -58.742763063576 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.7155e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4730e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1913e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.7727e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.4429e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.5318e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024176591 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.639988596159 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000445752 0.000194809 -0.000004071 2 C : 0.000249216 -0.000014163 -0.000081110 3 C : -0.000005981 0.000258506 -0.000017722 4 C : -0.000289149 0.000031437 -0.000159093 5 C : -0.000448186 0.000202181 -0.000027634 6 C : -0.000332440 0.000409755 0.000152604 7 C : -0.000292426 -0.000400772 -0.000010537 8 C : -0.000034541 -0.000555535 0.000149483 9 C : 0.000208477 -0.000369016 0.000176464 10 C : 0.000456488 0.000176818 -0.000205140 11 H : 0.000121790 0.000061554 0.000028660 12 H : 0.000079577 -0.000000749 -0.000062186 13 H : 0.000004136 0.000124425 -0.000054105 14 H : 0.000005504 0.000074893 0.000052694 15 H : -0.000092691 0.000007262 -0.000096741 16 H : -0.000110560 0.000034602 -0.000004128 17 H : -0.000083811 0.000112138 0.000051152 18 H : -0.000059680 0.000060621 0.000031472 19 H : -0.000090680 -0.000115185 0.000006441 20 H : -0.000017454 -0.000128360 0.000044903 21 H : 0.000055188 -0.000136799 0.000023698 22 H : 0.000059884 -0.000092575 0.000092077 23 H : 0.000071562 0.000030965 -0.000022607 24 H : 0.000100025 0.000033187 -0.000064577 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 ... 0.0015235718 RMS gradient ... 0.0001795547 MAX gradient ... 0.0005555348 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000202470 -0.000030137 -0.000024246 2 C : -0.001100071 0.000358134 0.000535186 3 C : 0.000294220 -0.001730018 -0.000451633 4 C : 0.000800991 0.000153015 0.000853547 5 C : 0.000234268 0.000505109 -0.000233907 6 C : -0.000290177 -0.000257596 0.000035857 7 C : -0.000112313 -0.000480802 -0.000159461 8 C : 0.000141711 0.000880287 -0.000014690 9 C : -0.000231210 0.000095318 -0.000536599 10 C : -0.000450243 -0.000137589 0.000172680 11 H : 0.000004155 -0.000025334 -0.000137197 12 H : -0.000022226 -0.000138522 0.000028803 13 H : -0.000072522 0.000166948 0.000098875 14 H : -0.000121384 0.000538325 -0.000023468 15 H : -0.000282672 0.000003760 -0.000043684 16 H : 0.000159494 0.000053922 -0.000054441 17 H : -0.000102659 -0.000168404 -0.000091775 18 H : 0.000210395 0.000006090 -0.000033921 19 H : 0.000194474 0.000182347 0.000030959 20 H : 0.000174741 0.000082476 0.000001889 21 H : 0.000177403 0.000081788 -0.000122556 22 H : -0.000101909 -0.000272808 0.000173023 23 H : -0.000012148 -0.000058762 -0.000079166 24 H : 0.000305211 0.000192452 0.000075923 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0002193318 -0.0001023081 0.0001480486 Norm of the Cartesian gradient ... 0.0030893888 RMS gradient ... 0.0003640880 MAX gradient ... 0.0017300182 ------- TIMINGS ------- Total SCF gradient time .... 0.749 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.036 sec ( 4.8%) RI-J Coulomb gradient .... 0.155 sec ( 20.7%) XC gradient .... 0.516 sec ( 68.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.639988596 Eh Current gradient norm .... 0.003089389 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 .... 0.998013510 Lowest eigenvalues of augmented Hessian: -0.000039823 0.003471194 0.012190405 0.013992731 0.020242766 Length of the computed step .... 0.063125671 The final length of the internal step .... 0.063125671 Converting the step to Cartesian space: Initial RMS(Int)= 0.0058610714 Transforming coordinates: Iter 0: RMS(Cart)= 0.0128603686 RMS(Int)= 0.0058536304 done Storing new coordinates .... done The predicted energy change is .... -0.000019991 Previously predicted energy change .... -0.000060818 Actually observed energy change .... -0.000078678 Ratio of predicted to observed change .... 1.293666384 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000786784 0.0000050000 NO RMS gradient 0.0002180341 0.0001000000 NO MAX gradient 0.0010322151 0.0003000000 NO RMS step 0.0058610714 0.0020000000 NO MAX step 0.0163721888 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0017 Max(Angles) 0.24 Max(Dihed) 0.94 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) 1.5042 0.000008 0.0002 1.5044 2. B(C 2,C 1) 1.5392 -0.001032 0.0017 1.5409 3. B(C 3,C 2) 1.5322 -0.000837 0.0016 1.5337 4. B(C 4,C 3) 1.5127 -0.000217 0.0004 1.5131 5. B(C 5,C 4) 1.3432 -0.000405 0.0002 1.3434 6. B(C 6,C 3) 1.5172 -0.000158 0.0001 1.5173 7. B(C 7,C 6) 1.3468 -0.000308 0.0001 1.3469 8. B(C 8,C 7) 1.5039 -0.000609 0.0009 1.5048 9. B(C 8,C 1) 1.5432 -0.000630 -0.0000 1.5432 10. B(C 9,C 0) 1.3434 -0.000224 0.0002 1.3437 11. B(H 10,C 0) 1.1074 -0.000138 0.0000 1.1074 12. B(H 11,C 1) 1.1135 0.000009 -0.0001 1.1134 13. B(H 12,C 2) 1.1096 0.000091 -0.0002 1.1095 14. B(H 13,C 2) 1.1133 0.000095 -0.0003 1.1131 15. B(H 14,C 3) 1.1210 0.000064 -0.0002 1.1208 16. B(H 15,C 4) 1.1062 -0.000152 0.0001 1.1063 17. B(H 16,C 5) 1.1010 -0.000190 0.0001 1.1012 18. B(H 17,C 5) 1.1007 -0.000189 0.0002 1.1009 19. B(H 18,C 6) 1.1032 -0.000254 0.0004 1.1036 20. B(H 19,C 7) 1.1035 -0.000092 0.0000 1.1035 21. B(H 20,C 8) 1.1119 0.000103 -0.0002 1.1117 22. B(H 21,C 8) 1.1166 0.000083 -0.0002 1.1164 23. B(H 22,C 9) 1.1012 -0.000058 0.0001 1.1013 24. B(H 23,C 9) 1.1031 -0.000162 0.0001 1.1032 25. A(C 9,C 0,H 10) 118.98 -0.000206 0.04 119.02 26. A(C 1,C 0,C 9) 125.81 0.000342 -0.12 125.70 27. A(C 1,C 0,H 10) 115.21 -0.000136 0.08 115.28 28. A(C 0,C 1,C 2) 111.58 -0.000024 -0.07 111.51 29. A(C 2,C 1,C 8) 109.92 0.000229 -0.19 109.73 30. A(C 0,C 1,H 11) 108.35 0.000139 0.06 108.41 31. A(C 2,C 1,H 11) 107.89 -0.000036 0.04 107.93 32. A(C 0,C 1,C 8) 111.25 -0.000185 0.07 111.31 33. A(C 8,C 1,H 11) 107.70 -0.000125 0.11 107.81 34. A(C 3,C 2,H 13) 109.13 0.000148 -0.04 109.10 35. A(H 12,C 2,H 13) 106.43 -0.000367 0.24 106.67 36. A(C 1,C 2,C 3) 111.94 0.000126 -0.08 111.86 37. A(C 1,C 2,H 13) 109.02 0.000197 -0.18 108.84 38. A(C 1,C 2,H 12) 110.05 -0.000057 0.03 110.07 39. A(C 3,C 2,H 12) 110.12 -0.000066 0.03 110.15 40. A(C 2,C 3,C 4) 114.61 -0.000156 -0.04 114.57 41. A(C 4,C 3,C 6) 110.86 0.000287 -0.10 110.77 42. A(C 4,C 3,H 14) 105.22 -0.000311 0.17 105.39 43. A(C 2,C 3,H 14) 107.92 0.000173 -0.01 107.91 44. A(C 2,C 3,C 6) 111.18 0.000020 -0.04 111.15 45. A(C 6,C 3,H 14) 106.50 -0.000026 0.03 106.53 46. A(C 5,C 4,H 15) 118.52 0.000017 0.02 118.54 47. A(C 3,C 4,H 15) 114.33 -0.000111 0.04 114.37 48. A(C 3,C 4,C 5) 127.15 0.000093 -0.06 127.09 49. A(H 16,C 5,H 17) 116.67 0.000004 -0.00 116.67 50. A(C 4,C 5,H 17) 121.04 0.000206 -0.05 120.99 51. A(C 4,C 5,H 16) 122.29 -0.000210 0.05 122.34 52. A(C 3,C 6,H 18) 117.06 0.000098 -0.08 116.97 53. A(C 3,C 6,C 7) 123.27 -0.000310 0.14 123.41 54. A(C 7,C 6,H 18) 119.67 0.000212 -0.06 119.62 55. A(C 6,C 7,C 8) 123.68 0.000225 -0.10 123.58 56. A(C 8,C 7,H 19) 117.10 -0.000289 0.11 117.21 57. A(C 6,C 7,H 19) 119.22 0.000064 -0.01 119.22 58. A(C 1,C 8,C 7) 112.71 -0.000180 -0.14 112.57 59. A(H 20,C 8,H 21) 104.71 -0.000008 0.06 104.77 60. A(C 7,C 8,H 21) 109.32 -0.000322 0.16 109.49 61. A(C 1,C 8,H 21) 109.91 0.000354 -0.11 109.80 62. A(C 7,C 8,H 20) 110.34 0.000247 -0.05 110.29 63. A(C 1,C 8,H 20) 109.54 -0.000075 0.08 109.63 64. A(H 22,C 9,H 23) 116.84 -0.000284 0.08 116.92 65. A(C 0,C 9,H 23) 121.50 0.000398 -0.08 121.41 66. A(C 0,C 9,H 22) 121.66 -0.000114 0.01 121.67 67. D(C 8,C 1,C 0,H 10) -63.49 -0.000071 0.00 -63.49 68. D(C 2,C 1,C 0,H 10) 59.67 0.000074 -0.25 59.42 69. D(H 11,C 1,C 0,C 9) -1.79 0.000085 -0.22 -2.01 70. D(C 2,C 1,C 0,C 9) -120.44 0.000056 -0.26 -120.70 71. D(C 8,C 1,C 0,C 9) 116.41 -0.000089 -0.01 116.40 72. D(C 3,C 2,C 1,C 8) -60.98 -0.000002 -0.42 -61.40 73. D(C 3,C 2,C 1,C 0) 175.11 0.000088 -0.32 174.79 74. D(H 12,C 2,C 1,H 11) -66.60 -0.000008 -0.38 -66.98 75. D(H 12,C 2,C 1,C 0) 52.32 0.000126 -0.33 51.99 76. D(H 12,C 2,C 1,C 8) 176.22 0.000036 -0.42 175.80 77. D(C 3,C 2,C 1,H 11) 56.19 -0.000046 -0.37 55.82 78. D(C 4,C 3,C 2,H 13) 51.74 -0.000161 -0.17 51.57 79. D(C 4,C 3,C 2,C 1) 172.51 0.000267 -0.46 172.05 80. D(C 6,C 3,C 2,C 1) 45.81 -0.000015 -0.27 45.54 81. D(C 4,C 3,C 2,H 12) -64.74 0.000235 -0.46 -65.20 82. D(C 6,C 3,C 2,H 13) -74.96 -0.000443 0.02 -74.94 83. D(C 6,C 3,C 2,H 12) 168.56 -0.000047 -0.27 168.30 84. D(H 15,C 4,C 3,C 6) -52.22 0.000002 0.50 -51.72 85. D(C 5,C 4,C 3,H 14) -117.12 -0.000056 0.63 -116.49 86. D(H 15,C 4,C 3,C 2) -179.08 -0.000143 0.65 -178.42 87. D(C 5,C 4,C 3,C 6) 128.13 0.000008 0.56 128.68 88. D(C 5,C 4,C 3,C 2) 1.26 -0.000138 0.71 1.97 89. D(H 17,C 5,C 4,H 15) -0.23 -0.000023 0.06 -0.17 90. D(H 17,C 5,C 4,C 3) 179.42 -0.000029 0.00 179.42 91. D(H 16,C 5,C 4,H 15) -179.90 0.000011 -0.01 -179.91 92. D(H 16,C 5,C 4,C 3) -0.25 0.000005 -0.07 -0.32 93. D(H 18,C 6,C 3,C 2) 164.59 -0.000001 0.59 165.18 94. D(C 7,C 6,C 3,H 14) 102.54 0.000133 0.39 102.93 95. D(C 7,C 6,C 3,C 4) -143.51 -0.000107 0.55 -142.95 96. D(H 18,C 6,C 3,C 4) 35.86 -0.000038 0.74 36.61 97. D(C 7,C 6,C 3,C 2) -14.78 -0.000070 0.40 -14.38 98. D(H 19,C 7,C 6,H 18) -0.83 0.000038 -0.04 -0.87 99. D(H 19,C 7,C 6,C 3) 178.53 0.000107 0.16 178.68 100. D(C 8,C 7,C 6,H 18) 178.87 0.000053 -0.06 178.81 101. D(C 8,C 7,C 6,C 3) -1.77 0.000123 0.14 -1.64 102. D(H 21,C 8,C 7,C 6) 109.58 0.000149 -0.94 108.65 103. D(H 20,C 8,C 7,H 19) 43.94 0.000111 -0.82 43.12 104. D(H 20,C 8,C 7,C 6) -135.77 0.000094 -0.80 -136.57 105. D(C 1,C 8,C 7,H 19) 166.75 0.000067 -0.85 165.90 106. D(C 1,C 8,C 7,C 6) -12.96 0.000051 -0.83 -13.79 107. D(H 20,C 8,C 1,H 11) 48.90 0.000018 0.81 49.71 108. D(H 20,C 8,C 1,C 2) 166.19 0.000029 0.81 167.01 109. D(H 20,C 8,C 1,C 0) -69.70 0.000032 0.64 -69.06 110. D(C 7,C 8,C 1,H 11) -74.36 -0.000119 0.91 -73.44 111. D(C 7,C 8,C 1,C 2) 42.94 -0.000108 0.91 43.85 112. D(C 7,C 8,C 1,C 0) 167.05 -0.000106 0.73 167.78 113. D(H 23,C 9,C 0,H 10) 179.93 0.000002 -0.01 179.92 114. D(H 23,C 9,C 0,C 1) 0.04 0.000021 0.00 0.04 115. D(H 22,C 9,C 0,H 10) -0.04 0.000016 -0.04 -0.08 116. D(H 22,C 9,C 0,C 1) -179.94 0.000035 -0.02 -179.96 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.007 %) Internal coordinates : 0.000 s ( 1.248 %) B/P matrices and projection : 0.002 s (44.921 %) Hessian update/contruction : 0.000 s ( 9.982 %) Making the step : 0.001 s (23.489 %) Converting the step to Cartesian: 0.000 s ( 1.686 %) Storing new data : 0.000 s ( 0.460 %) Checking convergence : 0.000 s ( 0.525 %) Final printing : 0.001 s (16.681 %) Total time : 0.005 s Time for energy+gradient : 5.122 s Time for complete geometry iter : 5.756 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.413126 0.484479 -0.136055 C 1.110173 -0.234635 -0.356223 C -0.095444 0.668089 -0.030813 C -1.426795 -0.011782 -0.373734 C -2.655092 0.738338 0.093283 C -2.689234 1.923101 0.725693 C -1.452123 -1.446165 0.120422 C -0.351326 -2.113468 0.516882 C 1.034313 -1.527644 0.482690 C 3.355101 0.703498 -1.068897 H 2.582344 0.851718 0.894865 H 1.043806 -0.521175 -1.430064 H -0.007292 1.631518 -0.573876 H -0.079738 0.911247 1.055269 H -1.512843 -0.057607 -1.490258 H -3.612363 0.231465 -0.131569 H -1.775039 2.482362 0.978753 H -3.646343 2.384706 1.013363 H -2.435178 -1.946405 0.155010 H -0.452441 -3.148877 0.884900 H 1.758171 -2.272711 0.086675 H 1.377970 -1.323023 1.524978 H 4.288205 1.239080 -0.833764 H 3.228044 0.353888 -2.107532 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.560148 0.915533 -0.257106 1 C 6.0000 0 12.011 2.097922 -0.443395 -0.673165 2 C 6.0000 0 12.011 -0.180363 1.262506 -0.058228 3 C 6.0000 0 12.011 -2.696251 -0.022265 -0.706255 4 C 6.0000 0 12.011 -5.017397 1.395257 0.176280 5 C 6.0000 0 12.011 -5.081916 3.634135 1.371362 6 C 6.0000 0 12.011 -2.744114 -2.732856 0.227565 7 C 6.0000 0 12.011 -0.663911 -3.993876 0.976766 8 C 6.0000 0 12.011 1.954569 -2.886828 0.912152 9 C 6.0000 0 12.011 6.340221 1.329419 -2.019922 10 H 1.0000 0 1.008 4.879923 1.609513 1.691049 11 H 1.0000 0 1.008 1.972507 -0.984878 -2.702429 12 H 1.0000 0 1.008 -0.013780 3.083123 -1.084468 13 H 1.0000 0 1.008 -0.150683 1.722007 1.994169 14 H 1.0000 0 1.008 -2.858858 -0.108862 -2.816179 15 H 1.0000 0 1.008 -6.826377 0.437406 -0.248629 16 H 1.0000 0 1.008 -3.354338 4.690984 1.849575 17 H 1.0000 0 1.008 -6.890589 4.506442 1.914978 18 H 1.0000 0 1.008 -4.601819 -3.678173 0.292927 19 H 1.0000 0 1.008 -0.854990 -5.950515 1.672219 20 H 1.0000 0 1.008 3.322462 -4.294801 0.163791 21 H 1.0000 0 1.008 2.603986 -2.500151 2.881791 22 H 1.0000 0 1.008 8.103533 2.341522 -1.575586 23 H 1.0000 0 1.008 6.100119 0.668752 -3.982659 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504422378146 0.00000000 0.00000000 C 2 1 0 1.540881028996 111.51213721 0.00000000 C 3 2 1 1.533725495650 111.85544300 174.78836729 C 4 3 2 1.513109840413 114.57551693 172.04971300 C 5 4 3 1.343417948695 127.09410612 1.97768849 C 4 3 2 1.517328199460 111.14455405 45.54305402 C 7 4 3 1.346932274299 123.40543747 345.62702811 C 8 7 4 1.504778010789 123.57269922 358.36378293 C 1 2 3 1.343681308412 125.69504612 239.30664086 H 1 2 3 1.107381463071 115.28404187 59.42121712 H 2 1 3 1.113392394453 108.40857537 118.67839496 H 3 2 1 1.109451928204 110.07205026 51.98893380 H 3 2 1 1.113079847158 108.84466533 295.41585692 H 4 3 2 1.120771891705 107.90916409 289.08338695 H 5 4 3 1.106275790593 114.36561790 181.57957837 H 6 5 4 1.101164532892 122.34290755 359.68011871 H 6 5 4 1.100858574573 120.99085756 179.42020587 H 7 4 3 1.103555378957 116.97464244 165.18530789 H 8 7 4 1.103509033107 119.21759779 178.68037199 H 9 8 7 1.111720739936 110.28838548 223.42677972 H 9 8 7 1.116393454611 109.48725634 108.64380265 H 10 1 2 1.101280661406 121.67015005 180.03971285 H 10 1 2 1.103238050259 121.41279318 0.04002137 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842946284439 0.00000000 0.00000000 C 2 1 0 2.911843149756 111.51213721 0.00000000 C 3 2 1 2.898321151391 111.85544300 174.78836729 C 4 3 2 2.859363208922 114.57551693 172.04971300 C 5 4 3 2.538692006428 127.09410612 1.97768849 C 4 3 2 2.867334752255 111.14455405 45.54305402 C 7 4 3 2.545333119365 123.40543747 345.62702811 C 8 7 4 2.843618332738 123.57269922 358.36378293 C 1 2 3 2.539189684168 125.69504612 239.30664086 H 1 2 3 2.092647690985 115.28404187 59.42121712 H 2 1 3 2.104006705107 108.40857537 118.67839496 H 3 2 1 2.096560303056 110.07205026 51.98893380 H 3 2 1 2.103416076316 108.84466533 295.41585692 H 4 3 2 2.117951933920 107.90916409 289.08338695 H 5 4 3 2.090558272808 114.36561790 181.57957837 H 6 5 4 2.080899395553 122.34290755 359.68011871 H 6 5 4 2.080321218122 120.99085756 179.42020587 H 7 4 3 2.085417439844 116.97464244 165.18530789 H 8 7 4 2.085329858881 119.21759779 178.68037199 H 9 8 7 2.100847735880 110.28838548 223.42677972 H 9 8 7 2.109677886918 109.48725634 108.64380265 H 10 1 2 2.081118846642 121.67015005 180.03971285 H 10 1 2 2.084817775511 121.41279318 0.04002137 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4764 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11954 la=0 lb=0: 1579 shell pairs la=1 lb=0: 1792 shell pairs la=1 lb=1: 534 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 296 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.71 MB left = 4086.29 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.959798944542 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.965e-04 Time for diagonalization ... 0.003 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 ... 0.004 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 ... 104635 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4360 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6156632352681299 0.00e+00 1.45e-04 1.01e-03 4.21e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -388.6157106066839333 -4.74e-05 4.53e-04 3.24e-03 3.26e-03 0.1 *** Restarting incremental Fock matrix formation *** 3 -388.6158342806278370 -1.24e-04 1.09e-04 8.24e-04 2.13e-04 0.1 4 -388.6158363510105573 -2.07e-06 4.72e-05 2.92e-04 7.18e-05 0.1 5 -388.6158360700846970 2.81e-07 3.14e-05 2.66e-04 1.60e-04 0.1 6 -388.6158365210269494 -4.51e-07 2.03e-05 1.78e-04 4.37e-05 0.1 7 -388.6158364418279234 7.92e-08 1.38e-05 1.10e-04 5.30e-05 0.1 8 -388.6158365543362834 -1.13e-07 3.64e-06 3.37e-05 4.73e-06 0.1 9 -388.6158365529233834 1.41e-09 2.22e-06 2.28e-05 1.31e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61583655357822 Eh -10574.77452 eV Components: Nuclear Repulsion : 499.95979894454217 Eh 13604.59777 eV Electronic Energy : -888.57563549812039 Eh -24179.37230 eV One Electron Energy: -1514.05690101050368 Eh -41199.58282 eV Two Electron Energy: 625.48126551238329 Eh 17020.21053 eV Virial components: Potential Energy : -772.49237964114513 Eh -21020.58632 eV Kinetic Energy : 383.87654308756692 Eh 10445.81179 eV Virial Ratio : 2.01234587929727 DFT components: N(Alpha) : 37.000004243047 electrons N(Beta) : 37.000004243047 electrons N(Total) : 74.000008486094 electrons E(X) : -56.313061445270 Eh E(C) : -2.427624990139 Eh E(XC) : -58.740686435409 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.4129e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2811e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.2171e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2585e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3141e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9974e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024176674 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.640013227960 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000445734 0.000195067 -0.000004634 2 C : 0.000249181 -0.000014060 -0.000079989 3 C : -0.000005402 0.000258692 -0.000016944 4 C : -0.000289119 0.000032043 -0.000160043 5 C : -0.000448934 0.000202053 -0.000026206 6 C : -0.000332697 0.000409283 0.000153515 7 C : -0.000292059 -0.000400651 -0.000014110 8 C : -0.000034195 -0.000555918 0.000147811 9 C : 0.000208082 -0.000367504 0.000179918 10 C : 0.000456371 0.000175320 -0.000206445 11 H : 0.000121711 0.000061696 0.000028304 12 H : 0.000079463 -0.000000960 -0.000061686 13 H : 0.000004455 0.000124782 -0.000053898 14 H : 0.000005611 0.000074437 0.000052522 15 H : -0.000092574 0.000007651 -0.000097186 16 H : -0.000110635 0.000034423 -0.000003474 17 H : -0.000083768 0.000112000 0.000051079 18 H : -0.000059669 0.000060463 0.000031727 19 H : -0.000090644 -0.000115238 0.000005011 20 H : -0.000017531 -0.000128706 0.000044216 21 H : 0.000055188 -0.000136387 0.000025188 22 H : 0.000059824 -0.000092032 0.000093001 23 H : 0.000071516 0.000030753 -0.000022832 24 H : 0.000100090 0.000032792 -0.000064844 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 ... 0.0015236949 RMS gradient ... 0.0001795692 MAX gradient ... 0.0005559176 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000139798 0.000168509 0.000317801 2 C : -0.000584740 -0.000298021 -0.000085448 3 C : 0.000347267 -0.000579610 0.000054711 4 C : 0.000150925 0.000008329 0.000094684 5 C : -0.000036184 0.000279400 0.000001371 6 C : -0.000065062 -0.000118938 -0.000017497 7 C : 0.000141615 -0.000174659 0.000074559 8 C : -0.000100764 0.000364942 -0.000159422 9 C : 0.000013875 0.000311280 -0.000058144 10 C : -0.000272153 -0.000140263 -0.000019802 11 H : 0.000040101 0.000000449 -0.000104291 12 H : -0.000098935 -0.000043731 0.000046794 13 H : -0.000049119 0.000049525 -0.000015535 14 H : -0.000033422 0.000173858 -0.000020801 15 H : -0.000121594 -0.000024670 0.000015784 16 H : 0.000083390 -0.000002967 -0.000049571 17 H : -0.000046331 -0.000079174 -0.000035384 18 H : 0.000085984 0.000011678 -0.000008346 19 H : 0.000051509 0.000096925 0.000003419 20 H : 0.000112443 0.000003384 -0.000051149 21 H : 0.000092207 0.000046593 -0.000048812 22 H : -0.000036678 -0.000147625 0.000056143 23 H : 0.000005598 -0.000017203 -0.000013203 24 H : 0.000180272 0.000111990 0.000022137 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0002182104 -0.0001054830 0.0001215192 Norm of the Cartesian gradient ... 0.0013469046 RMS gradient ... 0.0001587342 MAX gradient ... 0.0005847400 ------- TIMINGS ------- Total SCF gradient time .... 0.740 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.044 sec ( 5.9%) RI-J Coulomb gradient .... 0.143 sec ( 19.4%) XC gradient .... 0.519 sec ( 70.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.640013228 Eh Current gradient norm .... 0.001346905 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 .... 0.999906050 Lowest eigenvalues of augmented Hessian: -0.000006895 0.003696428 0.012190844 0.013426836 0.019566324 Length of the computed step .... 0.013708620 The final length of the internal step .... 0.013708620 Converting the step to Cartesian space: Initial RMS(Int)= 0.0012728135 Transforming coordinates: Iter 0: RMS(Cart)= 0.0030997754 RMS(Int)= 0.0012726878 done Storing new coordinates .... done The predicted energy change is .... -0.000003448 Previously predicted energy change .... -0.000019991 Actually observed energy change .... -0.000024632 Ratio of predicted to observed change .... 1.232143616 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000246318 0.0000050000 NO RMS gradient 0.0001033234 0.0001000000 NO MAX gradient 0.0004495565 0.0003000000 NO RMS step 0.0012728135 0.0020000000 YES MAX step 0.0045343786 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.10 Max(Dihed) 0.26 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) 1.5044 0.000163 -0.0002 1.5042 2. B(C 2,C 1) 1.5409 -0.000450 0.0010 1.5419 3. B(C 3,C 2) 1.5337 -0.000191 0.0005 1.5342 4. B(C 4,C 3) 1.5131 -0.000007 0.0000 1.5132 5. B(C 5,C 4) 1.3434 -0.000190 0.0002 1.3436 6. B(C 6,C 3) 1.5173 -0.000085 0.0001 1.5175 7. B(C 7,C 6) 1.3469 -0.000189 0.0001 1.3471 8. B(C 8,C 7) 1.5048 -0.000185 0.0004 1.5052 9. B(C 8,C 1) 1.5432 -0.000437 0.0006 1.5437 10. B(C 9,C 0) 1.3437 -0.000056 0.0001 1.3438 11. B(H 10,C 0) 1.1074 -0.000093 0.0001 1.1075 12. B(H 11,C 1) 1.1134 -0.000028 0.0000 1.1134 13. B(H 12,C 2) 1.1095 0.000047 -0.0001 1.1093 14. B(H 13,C 2) 1.1131 0.000016 -0.0001 1.1130 15. B(H 14,C 3) 1.1208 -0.000006 -0.0001 1.1207 16. B(H 15,C 4) 1.1063 -0.000061 0.0001 1.1064 17. B(H 16,C 5) 1.1012 -0.000086 0.0001 1.1013 18. B(H 17,C 5) 1.1009 -0.000072 0.0001 1.1010 19. B(H 18,C 6) 1.1036 -0.000090 0.0002 1.1037 20. B(H 19,C 7) 1.1035 -0.000030 0.0000 1.1035 21. B(H 20,C 8) 1.1117 0.000045 -0.0001 1.1116 22. B(H 21,C 8) 1.1164 0.000016 -0.0001 1.1163 23. B(H 22,C 9) 1.1013 -0.000009 -0.0000 1.1013 24. B(H 23,C 9) 1.1032 -0.000074 0.0001 1.1033 25. A(C 9,C 0,H 10) 119.02 -0.000094 0.03 119.05 26. A(C 1,C 0,C 9) 125.70 0.000049 -0.04 125.66 27. A(C 1,C 0,H 10) 115.28 0.000045 0.01 115.29 28. A(C 0,C 1,C 2) 111.51 -0.000123 0.02 111.53 29. A(C 2,C 1,C 8) 109.73 0.000156 -0.07 109.66 30. A(C 0,C 1,H 11) 108.41 0.000145 -0.04 108.37 31. A(C 2,C 1,H 11) 107.93 -0.000028 0.01 107.93 32. A(C 0,C 1,C 8) 111.32 -0.000110 0.04 111.36 33. A(C 8,C 1,H 11) 107.80 -0.000035 0.04 107.84 34. A(C 3,C 2,H 13) 109.10 0.000069 -0.03 109.07 35. A(H 12,C 2,H 13) 106.67 -0.000102 0.10 106.77 36. A(C 1,C 2,C 3) 111.86 0.000037 -0.04 111.81 37. A(C 1,C 2,H 13) 108.84 0.000059 -0.08 108.77 38. A(C 1,C 2,H 12) 110.07 -0.000002 0.01 110.08 39. A(C 3,C 2,H 12) 110.15 -0.000065 0.05 110.19 40. A(C 2,C 3,C 4) 114.58 -0.000064 -0.01 114.57 41. A(C 4,C 3,C 6) 110.77 0.000194 -0.07 110.70 42. A(C 4,C 3,H 14) 105.39 -0.000123 0.09 105.48 43. A(C 2,C 3,H 14) 107.91 0.000116 -0.03 107.88 44. A(C 2,C 3,C 6) 111.14 -0.000088 -0.01 111.13 45. A(C 6,C 3,H 14) 106.53 -0.000037 0.04 106.57 46. A(C 5,C 4,H 15) 118.54 0.000087 -0.01 118.53 47. A(C 3,C 4,H 15) 114.37 -0.000047 0.02 114.39 48. A(C 3,C 4,C 5) 127.09 -0.000041 -0.01 127.08 49. A(H 16,C 5,H 17) 116.67 -0.000002 0.00 116.67 50. A(C 4,C 5,H 17) 120.99 0.000101 -0.03 120.96 51. A(C 4,C 5,H 16) 122.34 -0.000099 0.03 122.37 52. A(C 3,C 6,H 18) 116.97 -0.000022 -0.00 116.97 53. A(C 3,C 6,C 7) 123.41 -0.000073 0.03 123.44 54. A(C 7,C 6,H 18) 119.62 0.000095 -0.03 119.59 55. A(C 6,C 7,C 8) 123.57 0.000119 -0.03 123.54 56. A(C 8,C 7,H 19) 117.21 -0.000168 0.05 117.25 57. A(C 6,C 7,H 19) 119.22 0.000048 -0.01 119.21 58. A(C 1,C 8,C 7) 112.57 -0.000149 0.00 112.57 59. A(H 20,C 8,H 21) 104.77 -0.000027 0.03 104.80 60. A(C 7,C 8,H 21) 109.49 -0.000108 0.05 109.54 61. A(C 1,C 8,H 21) 109.81 0.000216 -0.07 109.73 62. A(C 7,C 8,H 20) 110.29 0.000130 -0.04 110.25 63. A(C 1,C 8,H 20) 109.63 -0.000052 0.04 109.67 64. A(H 22,C 9,H 23) 116.92 -0.000151 0.05 116.97 65. A(C 0,C 9,H 23) 121.41 0.000259 -0.08 121.34 66. A(C 0,C 9,H 22) 121.67 -0.000109 0.02 121.69 67. D(C 8,C 1,C 0,H 10) -63.49 -0.000015 0.01 -63.48 68. D(C 2,C 1,C 0,H 10) 59.42 0.000018 -0.04 59.38 69. D(H 11,C 1,C 0,C 9) -2.01 -0.000001 -0.03 -2.05 70. D(C 2,C 1,C 0,C 9) -120.69 0.000014 -0.03 -120.72 71. D(C 8,C 1,C 0,C 9) 116.39 -0.000019 0.02 116.41 72. D(C 3,C 2,C 1,C 8) -61.40 -0.000079 -0.11 -61.51 73. D(C 3,C 2,C 1,C 0) 174.79 0.000037 -0.13 174.65 74. D(H 12,C 2,C 1,H 11) -66.98 0.000009 -0.14 -67.11 75. D(H 12,C 2,C 1,C 0) 51.99 0.000097 -0.17 51.82 76. D(H 12,C 2,C 1,C 8) 175.80 -0.000019 -0.15 175.66 77. D(C 3,C 2,C 1,H 11) 55.82 -0.000051 -0.11 55.72 78. D(C 4,C 3,C 2,H 13) 51.57 -0.000039 0.08 51.65 79. D(C 4,C 3,C 2,C 1) 172.05 0.000105 -0.06 171.99 80. D(C 6,C 3,C 2,C 1) 45.54 -0.000033 0.05 45.59 81. D(C 4,C 3,C 2,H 12) -65.19 0.000081 -0.05 -65.25 82. D(C 6,C 3,C 2,H 13) -74.93 -0.000177 0.19 -74.74 83. D(C 6,C 3,C 2,H 12) 168.30 -0.000056 0.06 168.36 84. D(H 15,C 4,C 3,C 6) -51.72 -0.000035 0.18 -51.54 85. D(C 5,C 4,C 3,H 14) -116.49 -0.000035 0.22 -116.27 86. D(H 15,C 4,C 3,C 2) -178.42 -0.000028 0.26 -178.16 87. D(C 5,C 4,C 3,C 6) 128.68 -0.000017 0.16 128.84 88. D(C 5,C 4,C 3,C 2) 1.98 -0.000009 0.23 2.21 89. D(H 17,C 5,C 4,H 15) -0.17 -0.000001 0.01 -0.16 90. D(H 17,C 5,C 4,C 3) 179.42 -0.000021 0.03 179.46 91. D(H 16,C 5,C 4,H 15) -179.91 0.000010 -0.02 -179.92 92. D(H 16,C 5,C 4,C 3) -0.32 -0.000010 0.01 -0.31 93. D(H 18,C 6,C 3,C 2) 165.19 0.000014 0.03 165.21 94. D(C 7,C 6,C 3,H 14) 102.93 0.000030 0.03 102.96 95. D(C 7,C 6,C 3,C 4) -142.95 -0.000040 0.12 -142.83 96. D(H 18,C 6,C 3,C 4) 36.61 0.000015 0.10 36.71 97. D(C 7,C 6,C 3,C 2) -14.37 -0.000040 0.05 -14.32 98. D(H 19,C 7,C 6,H 18) -0.87 0.000035 -0.04 -0.91 99. D(H 19,C 7,C 6,C 3) 178.68 0.000090 -0.06 178.62 100. D(C 8,C 7,C 6,H 18) 178.82 0.000053 -0.06 178.76 101. D(C 8,C 7,C 6,C 3) -1.64 0.000109 -0.08 -1.72 102. D(H 21,C 8,C 7,C 6) 108.64 0.000053 -0.08 108.57 103. D(H 20,C 8,C 7,H 19) 43.12 0.000051 -0.06 43.06 104. D(H 20,C 8,C 7,C 6) -136.57 0.000032 -0.04 -136.61 105. D(C 1,C 8,C 7,H 19) 165.90 -0.000026 -0.04 165.86 106. D(C 1,C 8,C 7,C 6) -13.79 -0.000045 -0.02 -13.81 107. D(H 20,C 8,C 1,H 11) 49.71 0.000029 0.09 49.80 108. D(H 20,C 8,C 1,C 2) 167.01 0.000061 0.08 167.09 109. D(H 20,C 8,C 1,C 0) -69.06 -0.000062 0.09 -68.98 110. D(C 7,C 8,C 1,H 11) -73.44 0.000003 0.12 -73.33 111. D(C 7,C 8,C 1,C 2) 43.85 0.000035 0.11 43.96 112. D(C 7,C 8,C 1,C 0) 167.78 -0.000088 0.11 167.90 113. D(H 23,C 9,C 0,H 10) 179.92 0.000007 -0.01 179.91 114. D(H 23,C 9,C 0,C 1) 0.04 0.000011 -0.02 0.02 115. D(H 22,C 9,C 0,H 10) -0.08 0.000012 -0.02 -0.10 116. D(H 22,C 9,C 0,C 1) -179.96 0.000015 -0.03 -179.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.986 %) Internal coordinates : 0.000 s ( 1.306 %) B/P matrices and projection : 0.001 s (31.309 %) Hessian update/contruction : 0.000 s ( 5.478 %) Making the step : 0.001 s (16.090 %) Converting the step to Cartesian: 0.000 s ( 1.490 %) Storing new data : 0.000 s ( 0.481 %) Checking convergence : 0.000 s ( 0.573 %) Final printing : 0.002 s (42.219 %) Total time : 0.004 s Time for energy+gradient : 4.988 s Time for complete geometry iter : 5.595 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.414292 0.484606 -0.136479 C 1.111164 -0.234114 -0.355542 C -0.095080 0.669142 -0.029218 C -1.426302 -0.010793 -0.374760 C -2.655240 0.737528 0.093616 C -2.690254 1.922841 0.725275 C -1.451855 -1.445732 0.118141 C -0.351837 -2.113405 0.516590 C 1.034092 -1.527159 0.484268 C 3.355385 0.702393 -1.070624 H 2.584320 0.852560 0.894173 H 1.044492 -0.520401 -1.429434 H -0.005997 1.633633 -0.569977 H -0.079988 0.907899 1.057766 H -1.510488 -0.054901 -1.491437 H -3.612212 0.228865 -0.128838 H -1.776773 2.484278 0.976566 H -3.648001 2.382445 1.014465 H -2.434905 -1.946482 0.150502 H -0.454095 -3.148825 0.884332 H 1.758090 -2.272956 0.090099 H 1.376459 -1.320612 1.526523 H 4.288934 1.238084 -0.837519 H 3.225800 0.351106 -2.108489 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.562350 0.915773 -0.257909 1 C 6.0000 0 12.011 2.099796 -0.442412 -0.671877 2 C 6.0000 0 12.011 -0.179674 1.264496 -0.055213 3 C 6.0000 0 12.011 -2.695321 -0.020396 -0.708194 4 C 6.0000 0 12.011 -5.017676 1.393727 0.176909 5 C 6.0000 0 12.011 -5.083843 3.633642 1.370571 6 C 6.0000 0 12.011 -2.743609 -2.732038 0.223254 7 C 6.0000 0 12.011 -0.664875 -3.993757 0.976214 8 C 6.0000 0 12.011 1.954151 -2.885912 0.915135 9 C 6.0000 0 12.011 6.340758 1.327331 -2.023187 10 H 1.0000 0 1.008 4.883656 1.611105 1.689741 11 H 1.0000 0 1.008 1.973804 -0.983416 -2.701238 12 H 1.0000 0 1.008 -0.011333 3.087120 -1.077100 13 H 1.0000 0 1.008 -0.151155 1.715680 1.998888 14 H 1.0000 0 1.008 -2.854409 -0.103749 -2.818407 15 H 1.0000 0 1.008 -6.826091 0.432492 -0.243469 16 H 1.0000 0 1.008 -3.357615 4.694605 1.845442 17 H 1.0000 0 1.008 -6.893723 4.502168 1.917061 18 H 1.0000 0 1.008 -4.601303 -3.678318 0.284407 19 H 1.0000 0 1.008 -0.858115 -5.950417 1.671145 20 H 1.0000 0 1.008 3.322309 -4.295265 0.170263 21 H 1.0000 0 1.008 2.601131 -2.495594 2.884710 22 H 1.0000 0 1.008 8.104911 2.339639 -1.582681 23 H 1.0000 0 1.008 6.095879 0.663494 -3.984466 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504223581126 0.00000000 0.00000000 C 2 1 0 1.541876672258 111.53129441 0.00000000 C 3 2 1 1.534231376521 111.80932740 174.65453635 C 4 3 2 1.513158459332 114.57082060 171.98831909 C 5 4 3 1.343571078442 127.08356364 2.21431128 C 4 3 2 1.517450078475 111.13296275 45.59165752 C 7 4 3 1.347067366324 123.43744369 345.67727708 C 8 7 4 1.505166905885 123.53940153 358.28515597 C 1 2 3 1.343768907379 125.65559417 239.27778930 H 1 2 3 1.107494050642 115.29461001 59.38606144 H 2 1 3 1.113394863942 108.37277315 118.67449868 H 3 2 1 1.109323746733 110.08057774 51.82324941 H 3 2 1 1.112998264214 108.76901614 295.16776727 H 4 3 2 1.120714204221 107.88040858 289.10772433 H 5 4 3 1.106354107668 114.38679845 181.84143953 H 6 5 4 1.101274543207 122.37217865 359.68865823 H 6 5 4 1.100975750415 120.95998041 179.45507312 H 7 4 3 1.103713577607 116.97155941 165.21393104 H 8 7 4 1.103532795642 119.20627443 178.61878356 H 9 8 7 1.111645977673 110.24276847 223.38714415 H 9 8 7 1.116320532282 109.53682555 108.56836636 H 10 1 2 1.101279833104 121.69281037 180.01069258 H 10 1 2 1.103339085400 121.33630156 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842570612515 0.00000000 0.00000000 C 2 1 0 2.913724642849 111.53129441 0.00000000 C 3 2 1 2.899277127693 111.80932740 174.65453635 C 4 3 2 2.859455085364 114.57082060 171.98831909 C 5 4 3 2.538981379713 127.08356364 2.21431128 C 4 3 2 2.867565070215 111.13296275 45.59165752 C 7 4 3 2.545588406295 123.43744369 345.67727708 C 8 7 4 2.844353237964 123.53940153 358.28515597 C 1 2 3 2.539355222224 125.65559417 239.27778930 H 1 2 3 2.092860450661 115.29461001 59.38606144 H 2 1 3 2.104011371764 108.37277315 118.67449868 H 3 2 1 2.096318075181 110.08057774 51.82324941 H 3 2 1 2.103261906895 108.76901614 295.16776727 H 4 3 2 2.117842920373 107.88040858 289.10772433 H 5 4 3 2.090706270631 114.38679845 181.84143953 H 6 5 4 2.081107284920 122.37217865 359.68865823 H 6 5 4 2.080542648372 120.95998041 179.45507312 H 7 4 3 2.085716391968 116.97155941 165.21393104 H 8 7 4 2.085374763564 119.20627443 178.61878356 H 9 8 7 2.100706455677 110.24276847 223.38714415 H 9 8 7 2.109540083686 109.53682555 108.56836636 H 10 1 2 2.081117281377 121.69281037 180.01069258 H 10 1 2 2.085008704256 121.33630156 0.00000000 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4764 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11954 la=0 lb=0: 1579 shell pairs la=1 lb=0: 1792 shell pairs la=1 lb=1: 534 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 296 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.71 MB left = 4086.29 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.905049045039 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.980e-04 Time for diagonalization ... 0.003 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 ... 0.004 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 ... 104638 Total number of batches ... 1647 Average number of points per batch ... 63 Average number of grid points per atom ... 4360 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6158328681513012 0.00e+00 1.24e-04 9.81e-04 9.28e-05 0.2 *** Restarting incremental Fock matrix formation *** 2 -388.6158421782904497 -9.31e-06 5.70e-05 3.07e-04 9.06e-05 0.1 3 -388.6158429427732699 -7.64e-07 2.56e-05 1.97e-04 2.66e-05 0.1 4 -388.6158428676080803 7.52e-08 1.68e-05 1.15e-04 6.32e-05 0.1 5 -388.6158430011099654 -1.34e-07 9.79e-06 1.16e-04 2.36e-05 0.1 6 -388.6158429737324695 2.74e-08 6.97e-06 7.58e-05 3.89e-05 0.1 7 -388.6158430109887831 -3.73e-08 1.45e-06 1.48e-05 2.40e-06 0.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61584301111895 Eh -10574.77470 eV Components: Nuclear Repulsion : 499.90504904503905 Eh 13603.10795 eV Electronic Energy : -888.52089205615800 Eh -24177.88265 eV One Electron Energy: -1513.94904016327996 Eh -41196.64778 eV Two Electron Energy: 625.42814810712196 Eh 17018.76513 eV Virial components: Potential Energy : -772.48755013664208 Eh -21020.45490 eV Kinetic Energy : 383.87170712552313 Eh 10445.68020 eV Virial Ratio : 2.01235864951111 DFT components: N(Alpha) : 37.000003360378 electrons N(Beta) : 37.000003360378 electrons N(Total) : 74.000006720756 electrons E(X) : -56.311876503927 Eh E(C) : -2.427527844176 Eh E(XC) : -58.739404348102 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.7256e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4805e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4537e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.5393e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4000e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1930e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024174399 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.640017410549 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000445787 0.000195021 -0.000004793 2 C : 0.000249241 -0.000013817 -0.000079645 3 C : -0.000005219 0.000258810 -0.000016245 4 C : -0.000288930 0.000032276 -0.000160273 5 C : -0.000449030 0.000201842 -0.000026115 6 C : -0.000332931 0.000409104 0.000153383 7 C : -0.000292035 -0.000400405 -0.000014832 8 C : -0.000034208 -0.000555951 0.000147720 9 C : 0.000207916 -0.000367303 0.000180519 10 C : 0.000456072 0.000174890 -0.000206869 11 H : 0.000121687 0.000061678 0.000028229 12 H : 0.000079579 -0.000000871 -0.000061588 13 H : 0.000004563 0.000124971 -0.000053531 14 H : 0.000005681 0.000074167 0.000052577 15 H : -0.000092485 0.000007795 -0.000097370 16 H : -0.000110631 0.000034342 -0.000003380 17 H : -0.000083714 0.000111914 0.000050945 18 H : -0.000059699 0.000060414 0.000031741 19 H : -0.000090616 -0.000115205 0.000004699 20 H : -0.000017578 -0.000128738 0.000044151 21 H : 0.000055153 -0.000136395 0.000025403 22 H : 0.000059830 -0.000091945 0.000093107 23 H : 0.000071466 0.000030688 -0.000022902 24 H : 0.000100100 0.000032719 -0.000064932 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 ... 0.0015235295 RMS gradient ... 0.0001795497 MAX gradient ... 0.0005559513 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000054462 0.000124024 0.000201261 2 C : -0.000126729 -0.000250705 -0.000191037 3 C : 0.000161059 0.000006447 0.000134344 4 C : -0.000061866 -0.000007681 -0.000079120 5 C : -0.000070564 0.000086052 0.000015872 6 C : 0.000003224 -0.000025439 -0.000008059 7 C : 0.000098941 -0.000037791 0.000077008 8 C : -0.000126488 0.000050470 -0.000094843 9 C : 0.000112303 0.000172765 0.000084133 10 C : -0.000123394 -0.000083226 -0.000043237 11 H : 0.000023571 0.000006552 -0.000029818 12 H : -0.000050043 0.000005839 0.000026737 13 H : -0.000024193 -0.000002925 -0.000025600 14 H : -0.000003160 0.000005946 -0.000012619 15 H : -0.000021792 -0.000022503 0.000017449 16 H : 0.000024067 -0.000027476 -0.000030901 17 H : -0.000000052 -0.000017665 -0.000003809 18 H : 0.000012593 0.000012658 0.000008315 19 H : -0.000014161 0.000023644 -0.000000586 20 H : 0.000047716 -0.000015737 -0.000028031 21 H : 0.000014908 0.000012096 -0.000016671 22 H : -0.000019918 -0.000064933 0.000001355 23 H : 0.000008278 0.000005093 0.000008312 24 H : 0.000081240 0.000044496 -0.000010454 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0002092709 -0.0001066998 0.0001170312 Norm of the Cartesian gradient ... 0.0006234701 RMS gradient ... 0.0000734767 MAX gradient ... 0.0002507054 ------- TIMINGS ------- Total SCF gradient time .... 0.706 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.026 sec ( 3.7%) RI-J Coulomb gradient .... 0.146 sec ( 20.7%) XC gradient .... 0.501 sec ( 71.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.640017411 Eh Current gradient norm .... 0.000623470 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 .... 0.999988794 Lowest eigenvalues of augmented Hessian: -0.000000958 0.003756944 0.012182003 0.012856603 0.019996912 Length of the computed step .... 0.004734276 The final length of the internal step .... 0.004734276 Converting the step to Cartesian space: Initial RMS(Int)= 0.0004395665 Transforming coordinates: Iter 0: RMS(Cart)= 0.0009096581 RMS(Int)= 0.0004394818 done Storing new coordinates .... done The predicted energy change is .... -0.000000479 Previously predicted energy change .... -0.000003448 Actually observed energy change .... -0.000004183 Ratio of predicted to observed change .... 1.213082167 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000041826 0.0000050000 YES RMS gradient 0.0000350319 0.0001000000 YES MAX gradient 0.0001266025 0.0003000000 YES RMS step 0.0004395665 0.0020000000 YES MAX step 0.0013722606 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.04 Max(Dihed) 0.08 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) 1.5042 0.000096 -0.0002 1.5041 2. B(C 2,C 1) 1.5419 -0.000047 0.0002 1.5421 3. B(C 3,C 2) 1.5342 0.000061 -0.0000 1.5342 4. B(C 4,C 3) 1.5132 0.000033 -0.0000 1.5131 5. B(C 5,C 4) 1.3436 -0.000027 0.0000 1.3436 6. B(C 6,C 3) 1.5175 0.000004 0.0000 1.5175 7. B(C 7,C 6) 1.3471 -0.000049 0.0001 1.3471 8. B(C 8,C 7) 1.5052 0.000037 -0.0000 1.5052 9. B(C 8,C 1) 1.5438 -0.000111 0.0002 1.5440 10. B(C 9,C 0) 1.3438 0.000006 0.0000 1.3438 11. B(H 10,C 0) 1.1075 -0.000024 0.0001 1.1075 12. B(H 11,C 1) 1.1134 -0.000024 0.0000 1.1134 13. B(H 12,C 2) 1.1093 0.000008 -0.0000 1.1093 14. B(H 13,C 2) 1.1130 -0.000012 0.0000 1.1130 15. B(H 14,C 3) 1.1207 -0.000016 0.0000 1.1207 16. B(H 15,C 4) 1.1064 -0.000003 0.0000 1.1064 17. B(H 16,C 5) 1.1013 -0.000009 0.0000 1.1013 18. B(H 17,C 5) 1.1010 -0.000004 0.0000 1.1010 19. B(H 18,C 6) 1.1037 0.000002 0.0000 1.1037 20. B(H 19,C 7) 1.1035 0.000001 0.0000 1.1035 21. B(H 20,C 8) 1.1116 0.000006 -0.0000 1.1116 22. B(H 21,C 8) 1.1163 -0.000015 0.0000 1.1163 23. B(H 22,C 9) 1.1013 0.000009 -0.0000 1.1013 24. B(H 23,C 9) 1.1033 -0.000010 0.0000 1.1034 25. A(C 9,C 0,H 10) 119.05 -0.000022 0.01 119.06 26. A(C 1,C 0,C 9) 125.66 -0.000025 -0.00 125.65 27. A(C 1,C 0,H 10) 115.29 0.000047 -0.01 115.29 28. A(C 0,C 1,C 2) 111.53 -0.000077 0.03 111.56 29. A(C 2,C 1,C 8) 109.66 0.000050 -0.01 109.65 30. A(C 0,C 1,H 11) 108.37 0.000061 -0.03 108.34 31. A(C 2,C 1,H 11) 107.93 -0.000009 0.00 107.93 32. A(C 0,C 1,C 8) 111.36 -0.000024 0.01 111.37 33. A(C 8,C 1,H 11) 107.84 0.000001 -0.00 107.84 34. A(C 3,C 2,H 13) 109.07 0.000011 -0.01 109.06 35. A(H 12,C 2,H 13) 106.77 0.000005 0.01 106.78 36. A(C 1,C 2,C 3) 111.81 -0.000005 -0.01 111.80 37. A(C 1,C 2,H 13) 108.77 0.000008 -0.02 108.75 38. A(C 1,C 2,H 12) 110.08 0.000011 0.00 110.08 39. A(C 3,C 2,H 12) 110.19 -0.000030 0.02 110.21 40. A(C 2,C 3,C 4) 114.57 -0.000006 -0.00 114.57 41. A(C 4,C 3,C 6) 110.70 0.000063 -0.03 110.67 42. A(C 4,C 3,H 14) 105.48 -0.000020 0.02 105.50 43. A(C 2,C 3,H 14) 107.88 0.000039 -0.01 107.87 44. A(C 2,C 3,C 6) 111.13 -0.000050 0.01 111.14 45. A(C 6,C 3,H 14) 106.57 -0.000027 0.02 106.59 46. A(C 5,C 4,H 15) 118.53 0.000071 -0.01 118.51 47. A(C 3,C 4,H 15) 114.39 -0.000023 0.01 114.39 48. A(C 3,C 4,C 5) 127.08 -0.000048 0.01 127.09 49. A(H 16,C 5,H 17) 116.67 -0.000004 0.00 116.67 50. A(C 4,C 5,H 17) 120.96 0.000039 -0.01 120.95 51. A(C 4,C 5,H 16) 122.37 -0.000035 0.01 122.38 52. A(C 3,C 6,H 18) 116.97 -0.000031 0.01 116.98 53. A(C 3,C 6,C 7) 123.44 0.000009 0.00 123.44 54. A(C 7,C 6,H 18) 119.59 0.000022 -0.01 119.58 55. A(C 6,C 7,C 8) 123.54 0.000037 -0.01 123.53 56. A(C 8,C 7,H 19) 117.25 -0.000064 0.02 117.27 57. A(C 6,C 7,H 19) 119.21 0.000027 -0.01 119.20 58. A(C 1,C 8,C 7) 112.57 -0.000061 0.02 112.59 59. A(H 20,C 8,H 21) 104.80 -0.000011 0.01 104.81 60. A(C 7,C 8,H 21) 109.54 -0.000036 0.01 109.55 61. A(C 1,C 8,H 21) 109.73 0.000095 -0.04 109.70 62. A(C 7,C 8,H 20) 110.24 0.000034 -0.01 110.23 63. A(C 1,C 8,H 20) 109.67 -0.000016 0.01 109.68 64. A(H 22,C 9,H 23) 116.97 -0.000061 0.02 116.99 65. A(C 0,C 9,H 23) 121.34 0.000127 -0.04 121.30 66. A(C 0,C 9,H 22) 121.69 -0.000065 0.01 121.71 67. D(C 8,C 1,C 0,H 10) -63.48 0.000004 0.01 -63.47 68. D(C 2,C 1,C 0,H 10) 59.39 -0.000004 0.02 59.41 69. D(H 11,C 1,C 0,C 9) -2.05 -0.000020 0.03 -2.02 70. D(C 2,C 1,C 0,C 9) -120.72 -0.000002 0.03 -120.69 71. D(C 8,C 1,C 0,C 9) 116.41 0.000005 0.01 116.42 72. D(C 3,C 2,C 1,C 8) -61.51 -0.000045 -0.00 -61.51 73. D(C 3,C 2,C 1,C 0) 174.65 0.000003 -0.03 174.63 74. D(H 12,C 2,C 1,H 11) -67.11 0.000012 -0.03 -67.15 75. D(H 12,C 2,C 1,C 0) 51.82 0.000036 -0.05 51.77 76. D(H 12,C 2,C 1,C 8) 175.66 -0.000011 -0.02 175.63 77. D(C 3,C 2,C 1,H 11) 55.72 -0.000021 -0.01 55.71 78. D(C 4,C 3,C 2,H 13) 51.65 0.000010 0.02 51.67 79. D(C 4,C 3,C 2,C 1) 171.99 0.000025 -0.01 171.98 80. D(C 6,C 3,C 2,C 1) 45.59 -0.000014 0.02 45.61 81. D(C 4,C 3,C 2,H 12) -65.25 0.000015 -0.00 -65.25 82. D(C 6,C 3,C 2,H 13) -74.74 -0.000029 0.05 -74.69 83. D(C 6,C 3,C 2,H 12) 168.36 -0.000024 0.03 168.39 84. D(H 15,C 4,C 3,C 6) -51.54 -0.000018 0.06 -51.48 85. D(C 5,C 4,C 3,H 14) -116.27 -0.000020 0.06 -116.21 86. D(H 15,C 4,C 3,C 2) -178.16 0.000002 0.07 -178.09 87. D(C 5,C 4,C 3,C 6) 128.84 -0.000009 0.04 128.88 88. D(C 5,C 4,C 3,C 2) 2.21 0.000011 0.05 2.27 89. D(H 17,C 5,C 4,H 15) -0.16 0.000004 -0.00 -0.16 90. D(H 17,C 5,C 4,C 3) 179.46 -0.000005 0.01 179.47 91. D(H 16,C 5,C 4,H 15) -179.92 0.000003 -0.01 -179.93 92. D(H 16,C 5,C 4,C 3) -0.31 -0.000006 0.01 -0.30 93. D(H 18,C 6,C 3,C 2) 165.21 0.000006 -0.02 165.19 94. D(C 7,C 6,C 3,H 14) 102.96 -0.000012 0.02 102.99 95. D(C 7,C 6,C 3,C 4) -142.83 -0.000019 0.04 -142.79 96. D(H 18,C 6,C 3,C 4) 36.71 0.000004 -0.00 36.70 97. D(C 7,C 6,C 3,C 2) -14.32 -0.000017 0.02 -14.30 98. D(H 19,C 7,C 6,H 18) -0.91 0.000012 -0.02 -0.92 99. D(H 19,C 7,C 6,C 3) 178.62 0.000035 -0.06 178.56 100. D(C 8,C 7,C 6,H 18) 178.76 0.000022 -0.03 178.73 101. D(C 8,C 7,C 6,C 3) -1.71 0.000045 -0.08 -1.79 102. D(H 21,C 8,C 7,C 6) 108.57 0.000017 0.05 108.62 103. D(H 20,C 8,C 7,H 19) 43.06 0.000014 0.04 43.10 104. D(H 20,C 8,C 7,C 6) -136.61 0.000003 0.05 -136.56 105. D(C 1,C 8,C 7,H 19) 165.86 -0.000026 0.06 165.92 106. D(C 1,C 8,C 7,C 6) -13.81 -0.000036 0.08 -13.73 107. D(H 20,C 8,C 1,H 11) 49.80 0.000010 -0.02 49.78 108. D(H 20,C 8,C 1,C 2) 167.09 0.000027 -0.03 167.06 109. D(H 20,C 8,C 1,C 0) -68.98 -0.000051 0.01 -68.97 110. D(C 7,C 8,C 1,H 11) -73.33 0.000021 -0.03 -73.36 111. D(C 7,C 8,C 1,C 2) 43.96 0.000038 -0.04 43.93 112. D(C 7,C 8,C 1,C 0) 167.90 -0.000040 0.00 167.90 113. D(H 23,C 9,C 0,H 10) 179.91 0.000004 -0.00 179.91 114. D(H 23,C 9,C 0,C 1) 0.02 0.000002 -0.01 0.01 115. D(H 22,C 9,C 0,H 10) -0.10 0.000003 -0.00 -0.10 116. D(H 22,C 9,C 0,C 1) -179.99 0.000001 -0.01 -180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 2.267 %) Internal coordinates : 0.000 s ( 2.380 %) B/P matrices and projection : 0.001 s (46.165 %) Hessian update/contruction : 0.000 s ( 9.142 %) Making the step : 0.001 s (26.483 %) Converting the step to Cartesian: 0.000 s ( 2.380 %) Storing new data : 0.000 s ( 0.718 %) Checking convergence : 0.000 s ( 0.907 %) Final printing : 0.000 s ( 9.558 %) Total time : 0.003 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 9 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.414763 0.484424 -0.136508 C 1.111498 -0.233779 -0.355275 C -0.095024 0.669414 -0.028862 C -1.426009 -0.010568 -0.375049 C -2.655128 0.737251 0.093515 C -2.690669 1.922687 0.724998 C -1.451842 -1.445583 0.117621 C -0.352061 -2.113222 0.516967 C 1.033977 -1.527254 0.484296 C 3.355494 0.702337 -1.070999 H 2.585174 0.851952 0.894290 H 1.045012 -0.519813 -1.429290 H -0.005675 1.634260 -0.568878 H -0.080217 0.907155 1.058360 H -1.509636 -0.054171 -1.491807 H -3.612003 0.228089 -0.128280 H -1.777546 2.484913 0.975938 H -3.648731 2.381545 1.014412 H -2.434919 -1.946317 0.149829 H -0.454827 -3.148334 0.885435 H 1.757587 -2.273365 0.090059 H 1.376698 -1.320482 1.526410 H 4.289302 1.237766 -0.838413 H 3.224783 0.351095 -2.108769 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.563241 0.915429 -0.257963 1 C 6.0000 0 12.011 2.100427 -0.441778 -0.671372 2 C 6.0000 0 12.011 -0.179569 1.265010 -0.054542 3 C 6.0000 0 12.011 -2.694767 -0.019971 -0.708741 4 C 6.0000 0 12.011 -5.017465 1.393202 0.176718 5 C 6.0000 0 12.011 -5.084628 3.633352 1.370048 6 C 6.0000 0 12.011 -2.743583 -2.731755 0.222272 7 C 6.0000 0 12.011 -0.665298 -3.993412 0.976926 8 C 6.0000 0 12.011 1.953933 -2.886092 0.915187 9 C 6.0000 0 12.011 6.340965 1.327224 -2.023895 10 H 1.0000 0 1.008 4.885271 1.609955 1.689963 11 H 1.0000 0 1.008 1.974787 -0.982304 -2.700966 12 H 1.0000 0 1.008 -0.010724 3.088303 -1.075024 13 H 1.0000 0 1.008 -0.151588 1.714274 2.000011 14 H 1.0000 0 1.008 -2.852799 -0.102369 -2.819107 15 H 1.0000 0 1.008 -6.825697 0.431026 -0.242415 16 H 1.0000 0 1.008 -3.359075 4.695805 1.844255 17 H 1.0000 0 1.008 -6.895102 4.500468 1.916961 18 H 1.0000 0 1.008 -4.601331 -3.678006 0.283136 19 H 1.0000 0 1.008 -0.859499 -5.949489 1.673230 20 H 1.0000 0 1.008 3.321357 -4.296038 0.170186 21 H 1.0000 0 1.008 2.601582 -2.495350 2.884496 22 H 1.0000 0 1.008 8.105607 2.339039 -1.584371 23 H 1.0000 0 1.008 6.093957 0.663474 -3.984996 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504052391608 0.00000000 0.00000000 C 2 1 0 1.542075946390 111.56065254 0.00000000 C 3 2 1 1.534191979822 111.80288535 174.62605968 C 4 3 2 1.513115614767 114.56924103 171.97571800 C 5 4 3 1.343612393024 127.09010054 2.26716463 C 4 3 2 1.517451080993 111.14001230 45.60999948 C 7 4 3 1.347122351109 123.43762234 345.70224586 C 8 7 4 1.505166768595 123.53197192 358.20681976 C 1 2 3 1.343776052790 125.65433165 239.30585023 H 1 2 3 1.107547496137 115.28695385 59.40866931 H 2 1 3 1.113437961909 108.34338644 118.67362403 H 3 2 1 1.109290941326 110.08233385 51.77221583 H 3 2 1 1.113010331218 108.75147998 295.11162362 H 4 3 2 1.120732910835 107.86805759 289.10883472 H 5 4 3 1.106366939568 114.39494121 181.91007922 H 6 5 4 1.101300362925 122.38255938 359.69879222 H 6 5 4 1.100996080421 120.94828574 179.46712520 H 7 4 3 1.103727198374 116.97916296 165.19284933 H 8 7 4 1.103533328302 119.19813858 178.55535875 H 9 8 7 1.111627528518 110.23229875 223.44090578 H 9 8 7 1.116339124817 109.54525359 108.61600784 H 10 1 2 1.101262210231 121.70775579 180.00183901 H 10 1 2 1.103368465329 121.30008343 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842247111208 0.00000000 0.00000000 C 2 1 0 2.914101216385 111.56065254 0.00000000 C 3 2 1 2.899202678722 111.80288535 174.62605968 C 4 3 2 2.859374120870 114.56924103 171.97571800 C 5 4 3 2.539059452958 127.09010054 2.26716463 C 4 3 2 2.867566964699 111.14001230 45.60999948 C 7 4 3 2.545692312480 123.43762234 345.70224586 C 8 7 4 2.844352978524 123.53197192 358.20681976 C 1 2 3 2.539368725095 125.65433165 239.30585023 H 1 2 3 2.092961448010 115.28695385 59.40866931 H 2 1 3 2.104092815120 108.34338644 118.67362403 H 3 2 1 2.096256081946 110.08233385 51.77221583 H 3 2 1 2.103284710227 108.75147998 295.11162362 H 4 3 2 2.117878270750 107.86805759 289.10883472 H 5 4 3 2.090730519408 114.39494121 181.91007922 H 6 5 4 2.081156077117 122.38255938 359.69879222 H 6 5 4 2.080581066516 120.94828574 179.46712520 H 7 4 3 2.085742131487 116.97916296 165.19284933 H 8 7 4 2.085375770144 119.19813858 178.55535875 H 9 8 7 2.100671591826 110.23229875 223.44090578 H 9 8 7 2.109575218485 109.54525359 108.61600784 H 10 1 2 2.081083978973 121.70775579 180.00183901 H 10 1 2 2.085064224277 121.30008343 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4764 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11952 la=0 lb=0: 1579 shell pairs la=1 lb=0: 1792 shell pairs la=1 lb=1: 534 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 296 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.71 MB left = 4086.29 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.895089894225 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.979e-04 Time for diagonalization ... 0.003 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 ... 0.004 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 ... 104640 Total number of batches ... 1647 Average number of points per batch ... 63 Average number of grid points per atom ... 4360 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.7 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 .... 644 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 210 Nuclear Repulsion ENuc .... 499.8950898942 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6158431027834013 0.00e+00 4.43e-05 2.56e-04 2.34e-05 0.2 *** Restarting incremental Fock matrix formation *** 2 -388.6158440534479723 -9.51e-07 2.00e-05 9.75e-05 2.20e-05 0.2 3 -388.6158441279185354 -7.45e-08 1.14e-05 1.25e-04 2.56e-05 0.1 4 -388.6158441008690261 2.70e-08 8.52e-06 8.65e-05 4.62e-05 0.1 5 -388.6158441423243630 -4.15e-08 3.41e-06 2.75e-05 3.71e-06 0.1 6 -388.6158441429704453 -6.46e-10 2.24e-06 1.71e-05 6.49e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61584414438880 Eh -10574.77473 eV Components: Nuclear Repulsion : 499.89508989422541 Eh 13602.83695 eV Electronic Energy : -888.51093403861421 Eh -24177.61168 eV One Electron Energy: -1513.92913203963190 Eh -41196.10605 eV Two Electron Energy: 625.41819800101769 Eh 17018.49437 eV Virial components: Potential Energy : -772.48681250633911 Eh -21020.43483 eV Kinetic Energy : 383.87096836195030 Eh 10445.66010 eV Virial Ratio : 2.01236060075782 DFT components: N(Alpha) : 37.000003117618 electrons N(Beta) : 37.000003117618 electrons N(Total) : 74.000006235236 electrons E(X) : -56.311682851112 Eh E(C) : -2.427513456111 Eh E(XC) : -58.739196307223 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.4608e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7070e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.2402e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.5809e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.4908e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1577e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.910960 -269.6909 1 2.0000 -9.906570 -269.5715 2 2.0000 -9.902033 -269.4480 3 2.0000 -9.901694 -269.4388 4 2.0000 -9.900681 -269.4112 5 2.0000 -9.897373 -269.3212 6 2.0000 -9.895522 -269.2708 7 2.0000 -9.895093 -269.2592 8 2.0000 -9.892965 -269.2013 9 2.0000 -9.891037 -269.1488 10 2.0000 -0.765176 -20.8215 11 2.0000 -0.714232 -19.4352 12 2.0000 -0.687025 -18.6949 13 2.0000 -0.646554 -17.5936 14 2.0000 -0.640041 -17.4164 15 2.0000 -0.563989 -15.3469 16 2.0000 -0.547021 -14.8852 17 2.0000 -0.496109 -13.4998 18 2.0000 -0.481008 -13.0889 19 2.0000 -0.458752 -12.4833 20 2.0000 -0.436363 -11.8740 21 2.0000 -0.417496 -11.3606 22 2.0000 -0.393355 -10.7037 23 2.0000 -0.392359 -10.6766 24 2.0000 -0.377534 -10.2732 25 2.0000 -0.359173 -9.7736 26 2.0000 -0.357889 -9.7387 27 2.0000 -0.348546 -9.4844 28 2.0000 -0.332838 -9.0570 29 2.0000 -0.312961 -8.5161 30 2.0000 -0.308272 -8.3885 31 2.0000 -0.290006 -7.8915 32 2.0000 -0.283933 -7.7262 33 2.0000 -0.269688 -7.3386 34 2.0000 -0.228611 -6.2208 35 2.0000 -0.225342 -6.1319 36 2.0000 -0.212891 -5.7930 37 0.0000 -0.029444 -0.8012 38 0.0000 -0.022637 -0.6160 39 0.0000 -0.006981 -0.1900 40 0.0000 0.038894 1.0584 41 0.0000 0.047190 1.2841 42 0.0000 0.060259 1.6397 43 0.0000 0.068584 1.8663 44 0.0000 0.074338 2.0228 45 0.0000 0.086298 2.3483 46 0.0000 0.089452 2.4341 47 0.0000 0.105515 2.8712 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.014885 1 C : -0.095272 2 C : 0.016463 3 C : 0.039671 4 C : -0.059812 5 C : -0.051302 6 C : -0.061551 7 C : -0.068882 8 C : 0.091562 9 C : -0.050217 10 H : 0.005380 11 H : 0.004346 12 H : 0.022336 13 H : 0.020482 14 H : 0.036380 15 H : 0.008737 16 H : 0.027995 17 H : 0.028114 18 H : -0.002023 19 H : 0.001287 20 H : 0.024015 21 H : 0.022766 22 H : 0.030008 23 H : 0.024403 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.154312 s : 3.154312 pz : 0.929894 p : 2.828489 px : 0.941071 py : 0.957524 dz2 : 0.008610 d : 0.032085 dxz : 0.007280 dyz : 0.004838 dx2y2 : 0.005518 dxy : 0.005838 1 C s : 3.103209 s : 3.103209 pz : 1.013581 p : 2.951551 px : 0.955081 py : 0.982888 dz2 : 0.009249 d : 0.040512 dxz : 0.005005 dyz : 0.007228 dx2y2 : 0.008894 dxy : 0.010136 2 C s : 3.024147 s : 3.024147 pz : 0.990302 p : 2.927765 px : 0.941962 py : 0.995501 dz2 : 0.007545 d : 0.031624 dxz : 0.004362 dyz : 0.005236 dx2y2 : 0.007565 dxy : 0.006917 3 C s : 2.961196 s : 2.961196 pz : 1.024658 p : 2.957980 px : 0.965562 py : 0.967761 dz2 : 0.010479 d : 0.041153 dxz : 0.005601 dyz : 0.005675 dx2y2 : 0.009947 dxy : 0.009451 4 C s : 3.173890 s : 3.173890 pz : 0.975433 p : 2.853912 px : 0.932993 py : 0.945486 dz2 : 0.005023 d : 0.032010 dxz : 0.004160 dyz : 0.005083 dx2y2 : 0.007632 dxy : 0.010113 5 C s : 3.126266 s : 3.126266 pz : 1.016224 p : 2.902285 px : 0.898128 py : 0.987933 dz2 : 0.002989 d : 0.022752 dxz : 0.002322 dyz : 0.003811 dx2y2 : 0.005372 dxy : 0.008258 6 C s : 3.173285 s : 3.173285 pz : 1.010288 p : 2.857227 px : 0.906846 py : 0.940093 dz2 : 0.003901 d : 0.031039 dxz : 0.003772 dyz : 0.004769 dx2y2 : 0.009036 dxy : 0.009561 7 C s : 3.169784 s : 3.169784 pz : 0.995530 p : 2.867406 px : 0.989729 py : 0.882147 dz2 : 0.002838 d : 0.031692 dxz : 0.006876 dyz : 0.002778 dx2y2 : 0.010828 dxy : 0.008373 8 C s : 2.942473 s : 2.942473 pz : 0.994861 p : 2.933362 px : 0.989166 py : 0.949335 dz2 : 0.007618 d : 0.032603 dxz : 0.005552 dyz : 0.004983 dx2y2 : 0.005706 dxy : 0.008744 9 C s : 3.127820 s : 3.127820 pz : 0.944094 p : 2.899544 px : 0.961951 py : 0.993499 dz2 : 0.007812 d : 0.022853 dxz : 0.005191 dyz : 0.003459 dx2y2 : 0.002696 dxy : 0.003694 10 H s : 0.972356 s : 0.972356 pz : 0.012362 p : 0.022264 px : 0.004240 py : 0.005662 11 H s : 0.975002 s : 0.975002 pz : 0.012349 p : 0.020652 px : 0.003832 py : 0.004471 12 H s : 0.956056 s : 0.956056 pz : 0.006872 p : 0.021608 px : 0.003911 py : 0.010825 13 H s : 0.957792 s : 0.957792 pz : 0.012711 p : 0.021726 px : 0.004003 py : 0.005012 14 H s : 0.941896 s : 0.941896 pz : 0.012815 p : 0.021724 px : 0.004293 py : 0.004615 15 H s : 0.969234 s : 0.969234 pz : 0.004862 p : 0.022030 px : 0.011170 py : 0.005999 16 H s : 0.948622 s : 0.948622 pz : 0.005433 p : 0.023383 px : 0.011082 py : 0.006868 17 H s : 0.948758 s : 0.948758 pz : 0.005559 p : 0.023128 px : 0.011499 py : 0.006070 18 H s : 0.979824 s : 0.979824 pz : 0.004866 p : 0.022200 px : 0.011755 py : 0.005578 19 H s : 0.976504 s : 0.976504 pz : 0.005902 p : 0.022209 px : 0.003653 py : 0.012653 20 H s : 0.954032 s : 0.954032 pz : 0.006058 p : 0.021953 px : 0.008044 py : 0.007850 21 H s : 0.955026 s : 0.955026 pz : 0.011944 p : 0.022208 px : 0.005515 py : 0.004749 22 H s : 0.946975 s : 0.946975 pz : 0.004727 p : 0.023017 px : 0.011182 py : 0.007108 23 H s : 0.952564 s : 0.952564 pz : 0.012672 p : 0.023032 px : 0.004555 py : 0.005805 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.022829 1 C : -0.039475 2 C : -0.026068 3 C : -0.047055 4 C : -0.022165 5 C : -0.076382 6 C : -0.039132 7 C : -0.046004 8 C : -0.037779 9 C : -0.072803 10 H : 0.027109 11 H : 0.031463 12 H : 0.030208 13 H : 0.027922 14 H : 0.049002 15 H : 0.028073 16 H : 0.025049 17 H : 0.029361 18 H : 0.026655 19 H : 0.029014 20 H : 0.036838 21 H : 0.035830 22 H : 0.028065 23 H : 0.025102 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.888912 s : 2.888912 pz : 1.058564 p : 3.048485 px : 1.029088 py : 0.960833 dz2 : 0.024259 d : 0.085432 dxz : 0.021442 dyz : 0.011433 dx2y2 : 0.013591 dxy : 0.014707 1 C s : 2.844871 s : 2.844871 pz : 1.049574 p : 3.092826 px : 1.019340 py : 1.023912 dz2 : 0.024917 d : 0.101778 dxz : 0.009811 dyz : 0.018683 dx2y2 : 0.021250 dxy : 0.027117 2 C s : 2.849211 s : 2.849211 pz : 1.060903 p : 3.093853 px : 0.998114 py : 1.034836 dz2 : 0.021123 d : 0.083004 dxz : 0.008925 dyz : 0.013554 dx2y2 : 0.019249 dxy : 0.020153 3 C s : 2.840576 s : 2.840576 pz : 1.044353 p : 3.102712 px : 1.027536 py : 1.030823 dz2 : 0.027744 d : 0.103767 dxz : 0.012269 dyz : 0.013043 dx2y2 : 0.026322 dxy : 0.024389 4 C s : 2.887635 s : 2.887635 pz : 0.979511 p : 3.049486 px : 1.019190 py : 1.050785 dz2 : 0.010705 d : 0.085045 dxz : 0.010462 dyz : 0.012983 dx2y2 : 0.021935 dxy : 0.028960 5 C s : 2.894330 s : 2.894330 pz : 1.019617 p : 3.117669 px : 1.040077 py : 1.057975 dz2 : 0.006647 d : 0.064383 dxz : 0.006722 dyz : 0.010718 dx2y2 : 0.016489 dxy : 0.023807 6 C s : 2.882358 s : 2.882358 pz : 0.999310 p : 3.073167 px : 1.059668 py : 1.014189 dz2 : 0.008646 d : 0.083607 dxz : 0.009089 dyz : 0.010663 dx2y2 : 0.027908 dxy : 0.027301 7 C s : 2.879702 s : 2.879702 pz : 0.994322 p : 3.081804 px : 1.054073 py : 1.033409 dz2 : 0.006668 d : 0.084498 dxz : 0.015020 dyz : 0.006994 dx2y2 : 0.031037 dxy : 0.024781 8 C s : 2.846395 s : 2.846395 pz : 1.048565 p : 3.105748 px : 1.032934 py : 1.024250 dz2 : 0.019164 d : 0.085635 dxz : 0.013336 dyz : 0.014483 dx2y2 : 0.015742 dxy : 0.022911 9 C s : 2.898252 s : 2.898252 pz : 1.054445 p : 3.110014 px : 1.045104 py : 1.010466 dz2 : 0.022109 d : 0.064536 dxz : 0.016674 dyz : 0.008585 dx2y2 : 0.007380 dxy : 0.009788 10 H s : 0.907338 s : 0.907338 pz : 0.036744 p : 0.065553 px : 0.012436 py : 0.016373 11 H s : 0.904048 s : 0.904048 pz : 0.038131 p : 0.064488 px : 0.012005 py : 0.014352 12 H s : 0.904132 s : 0.904132 pz : 0.018813 p : 0.065660 px : 0.012811 py : 0.034036 13 H s : 0.906433 s : 0.906433 pz : 0.039354 p : 0.065645 px : 0.012636 py : 0.013654 14 H s : 0.885662 s : 0.885662 pz : 0.039294 p : 0.065336 px : 0.012604 py : 0.013438 15 H s : 0.906148 s : 0.906148 pz : 0.013996 p : 0.065779 px : 0.034773 py : 0.017009 16 H s : 0.906594 s : 0.906594 pz : 0.015627 p : 0.068357 px : 0.033632 py : 0.019098 17 H s : 0.903695 s : 0.903695 pz : 0.015937 p : 0.066944 px : 0.034666 py : 0.016342 18 H s : 0.905982 s : 0.905982 pz : 0.014525 p : 0.067363 px : 0.034305 py : 0.018533 19 H s : 0.904183 s : 0.904183 pz : 0.017382 p : 0.066803 px : 0.011766 py : 0.037655 20 H s : 0.898361 s : 0.898361 pz : 0.015989 p : 0.064802 px : 0.023964 py : 0.024848 21 H s : 0.899610 s : 0.899610 pz : 0.036397 p : 0.064560 px : 0.015111 py : 0.013052 22 H s : 0.905094 s : 0.905094 pz : 0.012621 p : 0.066841 px : 0.033058 py : 0.021162 23 H s : 0.908293 s : 0.908293 pz : 0.037684 p : 0.066605 px : 0.011881 py : 0.017040 ***************************** * 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 6.0149 6.0000 -0.0149 4.0394 4.0394 -0.0000 1 C 6.0953 6.0000 -0.0953 4.0720 4.0720 -0.0000 2 C 5.9835 6.0000 0.0165 4.0154 4.0154 -0.0000 3 C 5.9603 6.0000 0.0397 3.9424 3.9424 -0.0000 4 C 6.0598 6.0000 -0.0598 4.0562 4.0562 0.0000 5 C 6.0513 6.0000 -0.0513 3.9614 3.9614 0.0000 6 C 6.0616 6.0000 -0.0616 3.9657 3.9657 0.0000 7 C 6.0689 6.0000 -0.0689 4.0199 4.0199 0.0000 8 C 5.9084 6.0000 0.0916 3.8969 3.8969 0.0000 9 C 6.0502 6.0000 -0.0502 3.9386 3.9386 0.0000 10 H 0.9946 1.0000 0.0054 0.9873 0.9873 0.0000 11 H 0.9957 1.0000 0.0043 0.9843 0.9843 -0.0000 12 H 0.9777 1.0000 0.0223 0.9812 0.9812 -0.0000 13 H 0.9795 1.0000 0.0205 0.9915 0.9915 0.0000 14 H 0.9636 1.0000 0.0364 0.9734 0.9734 -0.0000 15 H 0.9913 1.0000 0.0087 0.9814 0.9814 -0.0000 16 H 0.9720 1.0000 0.0280 0.9888 0.9888 0.0000 17 H 0.9719 1.0000 0.0281 0.9729 0.9729 0.0000 18 H 1.0020 1.0000 -0.0020 0.9868 0.9868 0.0000 19 H 0.9987 1.0000 0.0013 0.9804 0.9804 0.0000 20 H 0.9760 1.0000 0.0240 0.9810 0.9810 -0.0000 21 H 0.9772 1.0000 0.0228 0.9909 0.9909 -0.0000 22 H 0.9700 1.0000 0.0300 0.9741 0.9741 0.0000 23 H 0.9756 1.0000 0.0244 0.9842 0.9842 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0273 B( 0-C , 9-C ) : 2.0078 B( 0-C , 10-H ) : 0.9412 B( 1-C , 2-C ) : 1.0306 B( 1-C , 8-C ) : 1.0320 B( 1-C , 11-H ) : 0.9113 B( 2-C , 3-C ) : 1.0858 B( 2-C , 12-H ) : 0.9196 B( 2-C , 13-H ) : 0.9164 B( 3-C , 4-C ) : 0.9991 B( 3-C , 6-C ) : 0.9710 B( 3-C , 14-H ) : 0.8553 B( 4-C , 5-C ) : 2.0220 B( 4-C , 15-H ) : 0.9475 B( 5-C , 16-H ) : 0.9305 B( 5-C , 17-H ) : 0.9389 B( 6-C , 7-C ) : 1.9283 B( 6-C , 18-H ) : 0.9530 B( 7-C , 8-C ) : 1.0313 B( 7-C , 19-H ) : 0.9538 B( 8-C , 20-H ) : 0.9185 B( 8-C , 21-H ) : 0.9037 B( 9-C , 22-H ) : 0.9391 B( 9-C , 23-H ) : 0.9456 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.499 sec Sum of individual times .... 1.355 sec ( 90.4%) SCF preparation .... 0.408 sec ( 27.2%) Fock matrix formation .... 0.853 sec ( 56.9%) Startup .... 0.002 sec ( 0.2% of F) Split-RI-J .... 0.322 sec ( 37.7% of F) XC integration .... 0.626 sec ( 73.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.146 sec ( 23.2% of XC) Density eval. .... 0.086 sec ( 13.7% of XC) XC-Functional eval. .... 0.023 sec ( 3.6% of XC) XC-Potential eval. .... 0.093 sec ( 14.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.008 sec ( 0.5%) Total Energy calculation .... 0.004 sec ( 0.3%) Population analysis .... 0.024 sec ( 1.6%) Orbital Transformation .... 0.006 sec ( 0.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.010 sec ( 0.7%) SOSCF solution .... 0.041 sec ( 2.7%) Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.024173862 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.640018006415 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 24 Number of basis functions ... 210 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.116959 -0.126144 -0.004538 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -388.6158441443888023 Eh Basis : AO X Y Z Electronic contribution: -1.494433730 -1.731783867 -0.101648026 Nuclear contribution : 1.521243593 1.640710088 0.059028018 ----------------------------------------- Total Dipole Moment : 0.026809863 -0.091073778 -0.042620008 ----------------------------------------- Magnitude (a.u.) : 0.104065686 Magnitude (Debye) : 0.264513952 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.069963 0.028908 0.022117 Rotational constants in MHz : 2097.425015 866.646426 663.061469 Dipole components along the rotational axes: x,y,z [a.u.] : -0.042194 0.081872 0.048438 x,y,z [Debye]: -0.107249 0.208102 0.123121 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 10.9 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 ... 49.560 sec (= 0.826 min) Startup calculation ... 10.194 sec (= 0.170 min) 20.6 % SCF iterations ... 25.951 sec (= 0.433 min) 52.4 % Property calculations ... 0.623 sec (= 0.010 min) 1.3 % SCF Gradient evaluation ... 12.744 sec (= 0.212 min) 25.7 % Geometry relaxation ... 0.048 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 56 seconds 131 msec