***************** * 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 Jul 16 11:54:22 2026 * Host name: algochem-pc1 * Process ID: 19234 * Working dir.: /home/kilian/NMRProject/Vanilla/Caffeicacid *********************************** *************************************** 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 .... 63 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 .... 93 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,O 0) 1.3873 0.565231 2. B(O 2,C 1) 1.2653 0.884630 3. B(C 3,C 1) 1.4379 0.524055 4. B(C 4,C 3) 1.3142 0.825496 5. B(C 5,C 4) 1.4557 0.490846 6. B(C 6,C 5) 1.3893 0.626409 7. B(C 7,C 6) 1.3813 0.645029 8. B(C 8,C 7) 1.3777 0.653713 9. B(O 9,C 8) 1.3990 0.541390 10. B(C 10,C 8) 1.3796 0.649222 11. B(O 11,C 10) 1.4015 0.536467 12. B(C 12,C 10) 1.3884 0.628558 13. B(C 12,C 5) 1.3745 0.661333 14. B(H 13,O 0) 1.0284 0.404442 15. B(H 14,C 3) 1.0805 0.372955 16. B(H 15,C 4) 1.0819 0.370986 17. B(H 16,C 6) 1.0935 0.355543 18. B(H 17,C 7) 1.0741 0.381797 19. B(H 18,O 9) 1.0064 0.438405 20. B(H 19,O 11) 1.0145 0.425650 21. B(H 20,C 12) 1.0773 0.377324 22. A(C 1,O 0,H 13) 119.4371 0.349075 23. A(O 0,C 1,O 2) 116.1976 0.449225 24. A(O 2,C 1,C 3) 121.4836 0.446049 25. A(O 0,C 1,C 3) 122.3188 0.411624 26. A(C 4,C 3,H 14) 119.8750 0.372819 27. A(C 1,C 3,C 4) 120.7649 0.443418 28. A(C 1,C 3,H 14) 119.3601 0.345080 29. A(C 3,C 4,C 5) 124.4469 0.438205 30. A(C 3,C 4,H 15) 116.8789 0.372479 31. A(C 5,C 4,H 15) 118.6741 0.341012 32. A(C 6,C 5,C 12) 116.2691 0.439960 33. A(C 4,C 5,C 6) 120.4114 0.417059 34. A(C 4,C 5,C 12) 123.3195 0.421112 35. A(C 5,C 6,C 7) 122.3856 0.437982 36. A(C 7,C 6,H 16) 119.4961 0.354517 37. A(C 5,C 6,H 16) 118.1183 0.352763 38. A(C 8,C 7,H 17) 119.8404 0.359651 39. A(C 6,C 7,H 17) 120.5783 0.358833 40. A(C 6,C 7,C 8) 119.5813 0.441369 41. A(O 9,C 8,C 10) 120.8667 0.424362 42. A(C 7,C 8,C 10) 119.7975 0.441886 43. A(C 7,C 8,O 9) 119.3358 0.424886 44. A(C 8,O 9,H 18) 120.9549 0.351294 45. A(C 8,C 10,C 12) 119.0458 0.438765 46. A(C 8,C 10,O 11) 119.6604 0.423669 47. A(O 11,C 10,C 12) 121.2939 0.421228 48. A(C 10,O 11,H 19) 117.4152 0.349009 49. A(C 10,C 12,H 20) 115.9532 0.356543 50. A(C 5,C 12,H 20) 121.1260 0.359639 51. A(C 5,C 12,C 10) 122.9208 0.440232 52. D(O 2,C 1,O 0,H 13) -15.7695 0.023170 53. D(C 3,C 1,O 0,H 13) 164.2303 0.023170 54. D(H 14,C 3,C 1,O 0) -179.9994 0.018736 55. D(C 4,C 3,C 1,O 0) -0.0001 0.018736 56. D(C 4,C 3,C 1,O 2) 179.9997 0.018736 57. D(H 14,C 3,C 1,O 2) 0.0004 0.018736 58. D(C 5,C 4,C 3,C 1) 179.9999 0.049583 59. D(H 15,C 4,C 3,H 14) -179.9990 0.049583 60. D(C 5,C 4,C 3,H 14) -0.0008 0.049583 61. D(H 15,C 4,C 3,C 1) 0.0017 0.049583 62. D(C 12,C 5,C 4,H 15) 179.9995 0.016406 63. D(C 6,C 5,C 4,H 15) -0.0010 0.016406 64. D(C 12,C 5,C 4,C 3) 0.0013 0.016406 65. D(C 6,C 5,C 4,C 3) -179.9992 0.016406 66. D(C 7,C 6,C 5,C 4) -179.9994 0.027187 67. D(H 16,C 6,C 5,C 12) -179.9990 0.027187 68. D(H 16,C 6,C 5,C 4) 0.0015 0.027187 69. D(C 7,C 6,C 5,C 12) 0.0001 0.027187 70. D(H 17,C 7,C 6,H 16) -0.0013 0.028938 71. D(C 8,C 7,C 6,H 16) 179.9989 0.028938 72. D(C 8,C 7,C 6,C 5) -0.0002 0.028938 73. D(H 17,C 7,C 6,C 5) 179.9996 0.028938 74. D(C 10,C 8,C 7,H 17) -179.9997 0.029778 75. D(C 10,C 8,C 7,C 6) 0.0001 0.029778 76. D(O 9,C 8,C 7,H 17) 0.0001 0.029778 77. D(O 9,C 8,C 7,C 6) 179.9998 0.029778 78. D(H 18,O 9,C 8,C 10) -7.5995 0.021169 79. D(H 18,O 9,C 8,C 7) 172.4007 0.021169 80. D(C 12,C 10,C 8,C 7) 0.0001 0.029342 81. D(O 11,C 10,C 8,O 9) 0.0005 0.029342 82. D(O 11,C 10,C 8,C 7) -179.9997 0.029342 83. D(C 12,C 10,C 8,O 9) -179.9996 0.029342 84. D(H 19,O 11,C 10,C 12) -76.7601 0.020770 85. D(H 19,O 11,C 10,C 8) 103.2397 0.020770 86. D(H 20,C 12,C 10,O 11) -0.0007 0.027385 87. D(H 20,C 12,C 10,C 8) 179.9995 0.027385 88. D(C 5,C 12,C 10,O 11) 179.9997 0.027385 89. D(C 5,C 12,C 10,C 8) -0.0002 0.027385 90. D(H 20,C 12,C 5,C 6) -179.9996 0.030528 91. D(H 20,C 12,C 5,C 4) -0.0001 0.030528 92. D(C 10,C 12,C 5,C 6) 0.0001 0.030528 93. D(C 10,C 12,C 5,C 4) 179.9995 0.030528 ----------------------------------------------------------------- Number of atoms .... 21 Number of degrees of freedom .... 93 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.353831 0.622959 -0.389446 C -3.701553 -0.584428 -0.186280 O -4.440474 -1.602500 -0.049855 C -2.268178 -0.684209 -0.132158 C -1.514175 0.382533 -0.275659 C -0.059087 0.373896 -0.234952 C 0.656005 1.553966 -0.396902 C 2.036427 1.592808 -0.365523 C 2.745243 0.428184 -0.167419 O 4.143174 0.473443 -0.136556 C 2.071898 -0.764528 -0.002395 O 2.795834 -1.947555 0.198951 C 0.684035 -0.765839 -0.039745 H -5.345309 0.622099 -0.662494 H -1.810036 -1.649434 0.028537 H -2.023491 1.323811 -0.434042 H 0.094811 2.479161 -0.554209 H 2.559965 2.521793 -0.494088 H 4.681883 -0.337630 0.118147 H 2.837161 -2.314830 1.143707 H 0.209696 -1.723700 0.094573 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -8.227548 1.177222 -0.735946 1 C 6.0000 0 12.011 -6.994921 -1.104409 -0.352018 2 O 8.0000 0 15.999 -8.391280 -3.028286 -0.094212 3 C 6.0000 0 12.011 -4.286235 -1.292968 -0.249742 4 C 6.0000 0 12.011 -2.861376 0.722883 -0.520920 5 C 6.0000 0 12.011 -0.111658 0.706561 -0.443995 6 C 6.0000 0 12.011 1.239670 2.936570 -0.750036 7 C 6.0000 0 12.011 3.848289 3.009971 -0.690738 8 C 6.0000 0 12.011 5.187757 0.809150 -0.316376 9 O 8.0000 0 15.999 7.829464 0.894678 -0.258053 10 C 6.0000 0 12.011 3.915320 -1.444749 -0.004526 11 O 8.0000 0 15.999 5.283361 -3.680346 0.375963 12 C 6.0000 0 12.011 1.292639 -1.447226 -0.075107 13 H 1.0000 0 1.008 -10.101170 1.175597 -1.251932 14 H 1.0000 0 1.008 -3.420472 -3.116979 0.053927 15 H 1.0000 0 1.008 -3.823844 2.501640 -0.820221 16 H 1.0000 0 1.008 0.179167 4.684935 -1.047303 17 H 1.0000 0 1.008 4.837633 4.765498 -0.933691 18 H 1.0000 0 1.008 8.847477 -0.638028 0.223265 19 H 1.0000 0 1.008 5.361457 -4.374395 2.161293 20 H 1.0000 0 1.008 0.396268 -3.257321 0.178717 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.387273001471 0.00000000 0.00000000 O 2 1 0 1.265340516245 116.19761985 0.00000000 C 2 1 3 1.437862764477 122.31876019 179.99982114 C 4 2 1 1.314173335437 120.76489114 0.00000000 C 5 4 2 1.455682913743 124.44693927 179.99991638 C 6 5 4 1.389298231433 120.41135340 180.00081003 C 7 6 5 1.381324813608 122.38560636 180.00061674 C 8 7 6 1.377684426147 119.58127381 0.00000000 O 9 8 7 1.399003925159 119.33584582 179.99982279 C 9 8 7 1.379560917301 119.79745423 0.00000000 O 11 9 8 1.401490787177 119.66037131 180.00025944 C 6 5 4 1.374529719562 123.31951793 0.00000000 H 1 2 3 1.028389310713 119.43706288 344.23048861 H 4 2 1 1.080451885006 119.36013766 180.00055663 H 5 4 2 1.081892894805 116.87893499 0.00000000 H 7 6 5 1.093466956936 118.11825330 0.00000000 H 8 7 6 1.074073613350 120.57829853 179.99955382 H 10 9 8 1.006439474692 120.95492835 172.40074130 H 12 11 9 1.014476587256 117.41518537 103.23970708 H 13 6 5 1.077281999927 121.12602700 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.621566045762 0.00000000 0.00000000 O 2 1 0 2.391147041857 116.19761985 0.00000000 C 2 1 3 2.717166843025 122.31876019 179.99982114 C 4 2 1 2.483427696478 120.76489114 0.00000000 C 5 4 2 2.750842044802 124.44693927 179.99991638 C 6 5 4 2.625393175750 120.41135340 180.00081003 C 7 6 5 2.610325599709 122.38560636 180.00061674 C 8 7 6 2.603446264386 119.58127381 0.00000000 O 9 8 7 2.643734278832 119.33584582 179.99982279 C 9 8 7 2.606992318761 119.79745423 0.00000000 O 11 9 8 2.648433766978 119.66037131 180.00025944 C 6 5 4 2.597484732907 123.31951793 0.00000000 H 1 2 3 1.943374156299 119.43706288 344.23048861 H 4 2 1 2.041758163541 119.36013766 180.00055663 H 5 4 2 2.044481277416 116.87893499 0.00000000 H 7 6 5 2.066353085101 118.11825330 0.00000000 H 8 7 6 2.029704976902 120.57829853 179.99955382 H 10 9 8 1.901894977536 120.95492835 172.40074130 H 12 11 9 1.917082919188 117.41518537 103.23970708 H 13 6 5 2.035767948864 121.12602700 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11O basis set group => 1 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11O basis set group => 1 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 ************************************************************ * 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 ... 21 Number of basis functions ... 222 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 ... 725 # of shells in Aux-J ... 235 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 ... 4243 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 10845 la=0 lb=0: 1257 shell pairs la=1 lb=0: 1544 shell pairs la=1 lb=1: 497 shell pairs la=2 lb=0: 541 shell pairs la=2 lb=1: 340 shell pairs la=2 lb=2: 64 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 8.81 MB left = 4087.19 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 719.720722886514 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.801e-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 ... 0.005 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 ... 104007 Total number of batches ... 1636 Average number of points per batch ... 63 Average number of grid points per atom ... 4953 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: 27.8 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 .... 725 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 94 Basis Dimension Dim .... 222 Nuclear Repulsion ENuc .... 719.7207228865 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 = 93.993803940 EX = -80.984565718 EC = -3.153314158 EX+EC = -84.137879876 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: 11.8 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 -647.1019855260149143 0.00e+00 1.38e-02 2.29e-01 2.58e-01 0.700 0.1 Warning: op=0 Small HOMO/LUMO gap ( 0.087) - skipping pre-diagonalization Will do a full diagonalization 2 -647.2628569771097773 -1.61e-01 7.94e-03 9.78e-02 8.79e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -647.3150812903925271 -5.22e-02 3.03e-03 2.32e-02 2.90e-02 0.700 0.1 4 -647.3478078448692941 -3.27e-02 4.59e-03 3.54e-02 1.16e-02 0.000 0.1 5 -647.4220813431031729 -7.43e-02 1.29e-03 1.21e-02 7.75e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -647.4226777700000639 -5.96e-04 5.30e-04 3.80e-03 2.67e-03 0.1 *** Restarting incremental Fock matrix formation *** 7 -647.4227384347946099 -6.07e-05 4.51e-04 5.25e-03 8.14e-04 0.1 8 -647.4226780042272367 6.04e-05 3.09e-04 4.40e-03 2.54e-03 0.1 9 -647.4227517136698680 -7.37e-05 1.55e-04 2.13e-03 1.42e-04 0.1 10 -647.4227478214622806 3.89e-06 8.75e-05 1.05e-03 4.40e-04 0.1 11 -647.4227530876796664 -5.27e-06 5.66e-05 3.71e-04 1.03e-04 0.1 12 -647.4227526201557339 4.68e-07 3.24e-05 3.02e-04 1.20e-04 0.1 13 -647.4227532988049916 -6.79e-07 2.09e-05 1.41e-04 2.69e-05 0.1 14 -647.4227532637464719 3.51e-08 1.17e-05 8.13e-05 3.09e-05 0.1 15 -647.4227533306375335 -6.69e-08 4.87e-06 4.89e-05 6.21e-06 0.1 16 -647.4227533243072230 6.33e-09 3.15e-06 3.40e-05 1.18e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -647.42275333121097 Eh -17617.26876 eV Components: Nuclear Repulsion : 719.72072288651361 Eh 19584.59653 eV Electronic Energy : -1367.14347621772458 Eh -37201.86529 eV One Electron Energy: -2311.43423899662776 Eh -62897.32328 eV Two Electron Energy: 944.29076277890306 Eh 25695.45799 eV Virial components: Potential Energy : -1289.26204760811470 Eh -35082.60388 eV Kinetic Energy : 641.83929427690373 Eh 17465.33512 eV Virial Ratio : 2.00869915429624 DFT components: N(Alpha) : 46.999994047133 electrons N(Beta) : 46.999994047133 electrons N(Total) : 93.999988094265 electrons E(X) : -82.147781938559 Eh E(C) : -3.180911735230 Eh E(XC) : -85.328693673790 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.3303e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3952e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.1476e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6718e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1778e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4124e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.794377 -511.4210 1 2.0000 -18.792895 -511.3807 2 2.0000 -18.785722 -511.1855 3 2.0000 -18.720086 -509.3994 4 2.0000 -10.006527 -272.2915 5 2.0000 -9.968634 -271.2603 6 2.0000 -9.961819 -271.0749 7 2.0000 -9.914610 -269.7902 8 2.0000 -9.911322 -269.7008 9 2.0000 -9.909932 -269.6630 10 2.0000 -9.907766 -269.6040 11 2.0000 -9.906281 -269.5636 12 2.0000 -9.904211 -269.5073 13 2.0000 -0.958952 -26.0944 14 2.0000 -0.957316 -26.0499 15 2.0000 -0.932119 -25.3642 16 2.0000 -0.866814 -23.5872 17 2.0000 -0.796107 -21.6632 18 2.0000 -0.738801 -20.1038 19 2.0000 -0.682878 -18.5820 20 2.0000 -0.678597 -18.4656 21 2.0000 -0.596321 -16.2267 22 2.0000 -0.578094 -15.7307 23 2.0000 -0.550626 -14.9833 24 2.0000 -0.526640 -14.3306 25 2.0000 -0.516248 -14.0478 26 2.0000 -0.484823 -13.1927 27 2.0000 -0.459066 -12.4918 28 2.0000 -0.435621 -11.8538 29 2.0000 -0.426178 -11.5969 30 2.0000 -0.398590 -10.8462 31 2.0000 -0.390312 -10.6209 32 2.0000 -0.381841 -10.3904 33 2.0000 -0.372465 -10.1353 34 2.0000 -0.360909 -9.8208 35 2.0000 -0.346750 -9.4355 36 2.0000 -0.342137 -9.3100 37 2.0000 -0.329655 -8.9704 38 2.0000 -0.324604 -8.8329 39 2.0000 -0.306020 -8.3272 40 2.0000 -0.300581 -8.1792 41 2.0000 -0.269318 -7.3285 42 2.0000 -0.264981 -7.2105 43 2.0000 -0.247648 -6.7389 44 2.0000 -0.233015 -6.3407 45 2.0000 -0.202347 -5.5062 46 2.0000 -0.198353 -5.3975 47 0.0000 -0.092512 -2.5174 48 0.0000 -0.049370 -1.3434 49 0.0000 -0.012771 -0.3475 50 0.0000 -0.007294 -0.1985 51 0.0000 0.014870 0.4046 52 0.0000 0.031641 0.8610 53 0.0000 0.051066 1.3896 54 0.0000 0.053777 1.4633 55 0.0000 0.053997 1.4693 56 0.0000 0.097800 2.6613 57 0.0000 0.125848 3.4245 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.229711 1 C : 0.157838 2 O : -0.244155 3 C : -0.032470 4 C : 0.034200 5 C : 0.139320 6 C : -0.026555 7 C : -0.028358 8 C : 0.136481 9 O : -0.218653 10 C : 0.126067 11 O : -0.280243 12 C : -0.082092 13 H : 0.214258 14 H : 0.010931 15 H : -0.003704 16 H : -0.015816 17 H : -0.020812 18 H : 0.192438 19 H : 0.213312 20 H : -0.042276 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.701014 s : 3.701014 pz : 1.741731 p : 4.519203 px : 1.254540 py : 1.522932 dz2 : 0.001366 d : 0.009494 dxz : 0.000597 dyz : 0.001989 dx2y2 : 0.003605 dxy : 0.001937 1 C s : 3.028474 s : 3.028474 pz : 0.884472 p : 2.699096 px : 0.980414 py : 0.834210 dz2 : 0.007369 d : 0.114592 dxz : 0.012006 dyz : 0.020915 dx2y2 : 0.040019 dxy : 0.034282 2 O s : 3.768082 s : 3.768082 pz : 1.383791 p : 4.461205 px : 1.609691 py : 1.467723 dz2 : 0.001764 d : 0.014868 dxz : 0.001652 dyz : 0.003047 dx2y2 : 0.003372 dxy : 0.005033 3 C s : 3.215497 s : 3.215497 pz : 1.027925 p : 2.785749 px : 0.880771 py : 0.877053 dz2 : 0.002355 d : 0.031224 dxz : 0.003986 dyz : 0.003851 dx2y2 : 0.012129 dxy : 0.008904 4 C s : 3.241507 s : 3.241507 pz : 0.919093 p : 2.689580 px : 0.898572 py : 0.871914 dz2 : 0.002239 d : 0.034714 dxz : 0.006543 dyz : 0.003988 dx2y2 : 0.011032 dxy : 0.010912 5 C s : 2.992076 s : 2.992076 pz : 1.009415 p : 2.826473 px : 0.882498 py : 0.934560 dz2 : 0.003100 d : 0.042131 dxz : 0.006217 dyz : 0.006708 dx2y2 : 0.012997 dxy : 0.013109 6 C s : 3.245973 s : 3.245973 pz : 0.978288 p : 2.746740 px : 0.884615 py : 0.883836 dz2 : 0.002352 d : 0.033842 dxz : 0.006442 dyz : 0.003459 dx2y2 : 0.009986 dxy : 0.011604 7 C s : 3.282850 s : 3.282850 pz : 1.024653 p : 2.714016 px : 0.847658 py : 0.841705 dz2 : 0.002470 d : 0.031492 dxz : 0.005603 dyz : 0.003545 dx2y2 : 0.008023 dxy : 0.011850 8 C s : 2.995081 s : 2.995081 pz : 0.996089 p : 2.799277 px : 0.780302 py : 1.022887 dz2 : 0.005225 d : 0.069160 dxz : 0.015630 dyz : 0.007037 dx2y2 : 0.021761 dxy : 0.019507 9 O s : 3.690338 s : 3.690338 pz : 1.769110 p : 4.517856 px : 1.252657 py : 1.496089 dz2 : 0.001542 d : 0.010459 dxz : 0.001929 dyz : 0.001049 dx2y2 : 0.003377 dxy : 0.002562 10 C s : 2.963653 s : 2.963653 pz : 1.073947 p : 2.842155 px : 0.895467 py : 0.872741 dz2 : 0.005250 d : 0.068124 dxz : 0.008649 dyz : 0.010234 dx2y2 : 0.021474 dxy : 0.022516 11 O s : 3.717817 s : 3.717817 pz : 1.370154 p : 4.551296 px : 1.734108 py : 1.447034 dz2 : 0.003760 d : 0.011130 dxz : 0.000938 dyz : 0.001805 dx2y2 : 0.001833 dxy : 0.002794 12 C s : 3.371211 s : 3.371211 pz : 0.986539 p : 2.678518 px : 0.910387 py : 0.781592 dz2 : 0.002534 d : 0.032363 dxz : 0.006414 dyz : 0.003451 dx2y2 : 0.010886 dxy : 0.009079 13 H s : 0.727102 s : 0.727102 pz : 0.015438 p : 0.058640 px : 0.032680 py : 0.010522 14 H s : 0.964839 s : 0.964839 pz : 0.005292 p : 0.024230 px : 0.005689 py : 0.013250 15 H s : 0.979663 s : 0.979663 pz : 0.004646 p : 0.024040 px : 0.006936 py : 0.012458 16 H s : 0.992872 s : 0.992872 pz : 0.005198 p : 0.022944 px : 0.006383 py : 0.011363 17 H s : 0.996943 s : 0.996943 pz : 0.005458 p : 0.023868 px : 0.006458 py : 0.011952 18 H s : 0.743858 s : 0.743858 pz : 0.017128 p : 0.063704 px : 0.018220 py : 0.028356 19 H s : 0.723873 s : 0.723873 pz : 0.030784 p : 0.062816 px : 0.015932 py : 0.016100 20 H s : 1.018270 s : 1.018270 pz : 0.005364 p : 0.024006 px : 0.006327 py : 0.012315 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.097622 1 C : 0.074201 2 O : -0.210527 3 C : -0.066593 4 C : 0.024898 5 C : -0.053872 6 C : -0.007950 7 C : -0.043000 8 C : 0.042887 9 O : -0.075528 10 C : 0.001076 11 O : -0.111011 12 C : -0.022490 13 H : 0.133746 14 H : 0.040506 15 H : 0.034889 16 H : 0.032970 17 H : 0.037893 18 H : 0.112878 19 H : 0.123212 20 H : 0.029437 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.455713 s : 3.455713 pz : 1.718760 p : 4.621726 px : 1.336435 py : 1.566531 dz2 : 0.002813 d : 0.020183 dxz : 0.001465 dyz : 0.002759 dx2y2 : 0.008578 dxy : 0.004569 1 C s : 2.864546 s : 2.864546 pz : 0.867838 p : 2.807631 px : 1.022375 py : 0.917418 dz2 : 0.016434 d : 0.253622 dxz : 0.022629 dyz : 0.040637 dx2y2 : 0.091922 dxy : 0.082000 2 O s : 3.589955 s : 3.589955 pz : 1.386198 p : 4.594432 px : 1.653572 py : 1.554662 dz2 : 0.003825 d : 0.026140 dxz : 0.002152 dyz : 0.004057 dx2y2 : 0.005387 dxy : 0.010718 3 C s : 2.860647 s : 2.860647 pz : 1.009035 p : 3.114634 px : 1.028378 py : 1.077220 dz2 : 0.007208 d : 0.091313 dxz : 0.009037 dyz : 0.007769 dx2y2 : 0.038009 dxy : 0.029290 4 C s : 2.859000 s : 2.859000 pz : 0.905704 p : 3.020993 px : 1.034373 py : 1.080916 dz2 : 0.006240 d : 0.095109 dxz : 0.013684 dyz : 0.008616 dx2y2 : 0.034009 dxy : 0.032560 5 C s : 2.831753 s : 2.831753 pz : 0.995692 p : 3.106668 px : 1.035891 py : 1.075084 dz2 : 0.008157 d : 0.115451 dxz : 0.012471 dyz : 0.015096 dx2y2 : 0.039665 dxy : 0.040062 6 C s : 2.855703 s : 2.855703 pz : 0.966995 p : 3.059872 px : 1.052613 py : 1.040265 dz2 : 0.006047 d : 0.092374 dxz : 0.014023 dyz : 0.007058 dx2y2 : 0.030402 dxy : 0.034845 7 C s : 2.851189 s : 2.851189 pz : 1.008468 p : 3.102856 px : 1.058480 py : 1.035909 dz2 : 0.006591 d : 0.088954 dxz : 0.012431 dyz : 0.007211 dx2y2 : 0.027242 dxy : 0.035480 8 C s : 2.845619 s : 2.845619 pz : 0.981693 p : 2.946981 px : 0.865189 py : 1.100099 dz2 : 0.011887 d : 0.164513 dxz : 0.030451 dyz : 0.015299 dx2y2 : 0.055484 dxy : 0.051391 9 O s : 3.437063 s : 3.437063 pz : 1.750803 p : 4.617361 px : 1.304084 py : 1.562474 dz2 : 0.002686 d : 0.021104 dxz : 0.003399 dyz : 0.001337 dx2y2 : 0.007516 dxy : 0.006166 10 C s : 2.840545 s : 2.840545 pz : 1.032876 p : 2.994056 px : 1.040488 py : 0.920691 dz2 : 0.012204 d : 0.164323 dxz : 0.017471 dyz : 0.018278 dx2y2 : 0.058068 dxy : 0.058302 11 O s : 3.449959 s : 3.449959 pz : 1.435569 p : 4.639294 px : 1.728814 py : 1.474910 dz2 : 0.008131 d : 0.021758 dxz : 0.001123 dyz : 0.003945 dx2y2 : 0.003303 dxy : 0.005256 12 C s : 2.854360 s : 2.854360 pz : 0.984303 p : 3.076722 px : 1.045213 py : 1.047205 dz2 : 0.006817 d : 0.091409 dxz : 0.014273 dyz : 0.007131 dx2y2 : 0.034089 dxy : 0.029098 13 H s : 0.717231 s : 0.717231 pz : 0.039064 p : 0.149023 px : 0.083545 py : 0.026415 14 H s : 0.887658 s : 0.887658 pz : 0.016415 p : 0.071836 px : 0.017537 py : 0.037884 15 H s : 0.893335 s : 0.893335 pz : 0.013957 p : 0.071776 px : 0.021221 py : 0.036597 16 H s : 0.899218 s : 0.899218 pz : 0.015084 p : 0.067812 px : 0.018928 py : 0.033800 17 H s : 0.889732 s : 0.889732 pz : 0.016752 p : 0.072375 px : 0.019513 py : 0.036109 18 H s : 0.726165 s : 0.726165 pz : 0.044011 p : 0.160957 px : 0.041451 py : 0.075495 19 H s : 0.719558 s : 0.719558 pz : 0.082259 p : 0.157229 px : 0.038179 py : 0.036791 20 H s : 0.897488 s : 0.897488 pz : 0.016235 p : 0.073075 px : 0.019347 py : 0.037492 ***************************** * 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 O 8.2297 8.0000 -0.2297 2.2084 2.2084 0.0000 1 C 5.8422 6.0000 0.1578 4.3182 4.3182 0.0000 2 O 8.2442 8.0000 -0.2442 2.2384 2.2384 0.0000 3 C 6.0325 6.0000 -0.0325 3.7381 3.7381 0.0000 4 C 5.9658 6.0000 0.0342 3.7705 3.7705 0.0000 5 C 5.8607 6.0000 0.1393 3.6900 3.6900 -0.0000 6 C 6.0266 6.0000 -0.0266 3.7715 3.7715 0.0000 7 C 6.0284 6.0000 -0.0284 3.7895 3.7895 0.0000 8 C 5.8635 6.0000 0.1365 3.9931 3.9931 0.0000 9 O 8.2187 8.0000 -0.2187 2.2591 2.2591 -0.0000 10 C 5.8739 6.0000 0.1261 3.8739 3.8739 0.0000 11 O 8.2802 8.0000 -0.2802 2.1523 2.1523 0.0000 12 C 6.0821 6.0000 -0.0821 3.7554 3.7554 0.0000 13 H 0.7857 1.0000 0.2143 1.0032 1.0032 0.0000 14 H 0.9891 1.0000 0.0109 1.0139 1.0139 0.0000 15 H 1.0037 1.0000 -0.0037 1.0213 1.0213 0.0000 16 H 1.0158 1.0000 -0.0158 0.9871 0.9871 -0.0000 17 H 1.0208 1.0000 -0.0208 0.9971 0.9971 0.0000 18 H 0.8076 1.0000 0.1924 1.0167 1.0167 0.0000 19 H 0.7867 1.0000 0.2133 0.9781 0.9781 -0.0000 20 H 1.0423 1.0000 -0.0423 1.0150 1.0150 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.1981 B( 0-O , 13-H ) : 0.9049 B( 1-C , 2-O ) : 1.9891 B( 1-C , 3-C ) : 1.0562 B( 3-C , 4-C ) : 1.6548 B( 3-C , 14-H ) : 0.9630 B( 4-C , 5-C ) : 1.0651 B( 4-C , 15-H ) : 0.9764 B( 5-C , 6-C ) : 1.3104 B( 5-C , 12-C ) : 1.2677 B( 6-C , 7-C ) : 1.3573 B( 6-C , 16-H ) : 0.9895 B( 7-C , 8-C ) : 1.3267 B( 7-C , 17-H ) : 0.9988 B( 8-C , 9-O ) : 1.2373 B( 8-C , 10-C ) : 1.2788 B( 9-O , 18-H ) : 0.9194 B( 10-C , 11-O ) : 1.1233 B( 10-C , 12-C ) : 1.3561 B( 11-O , 19-H ) : 0.9341 B( 12-C , 20-H ) : 0.9857 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.098 sec Sum of individual times .... 2.002 sec ( 95.4%) SCF preparation .... 0.384 sec ( 18.3%) Fock matrix formation .... 1.424 sec ( 67.9%) Startup .... 0.002 sec ( 0.1% of F) Split-RI-J .... 0.547 sec ( 38.4% of F) XC integration .... 0.902 sec ( 63.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.278 sec ( 30.8% of XC) Density eval. .... 0.158 sec ( 17.6% of XC) XC-Functional eval. .... 0.053 sec ( 5.8% of XC) XC-Potential eval. .... 0.197 sec ( 21.8% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.019 sec ( 0.9%) Total Energy calculation .... 0.012 sec ( 0.6%) Population analysis .... 0.008 sec ( 0.4%) Orbital Transformation .... 0.016 sec ( 0.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.066 sec ( 3.1%) SOSCF solution .... 0.073 sec ( 3.5%) Finished LeanSCF after 2.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.022881615 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -647.445634946130 ------------------------- -------------------- ************************************************************ * 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 ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000254498 0.000124427 -0.000025357 2 C : -0.000288585 -0.000063118 0.000001206 3 O : -0.000204567 -0.000176987 0.000022665 4 C : -0.000275228 -0.000151002 0.000017418 5 C : -0.000205450 0.000091403 -0.000018523 6 C : -0.000069792 0.000109376 -0.000022007 7 C : -0.000000172 0.000370192 -0.000058225 8 C : 0.000178895 0.000343519 -0.000051357 9 C : 0.000283775 0.000059598 -0.000008961 10 O : 0.000416054 0.000072500 -0.000003317 11 C : 0.000250357 -0.000204423 0.000034063 12 O : 0.000167773 -0.000386485 0.000079359 13 C : 0.000028175 -0.000211069 0.000024491 14 H : -0.000055928 0.000014151 -0.000008414 15 H : -0.000074446 -0.000089119 0.000011287 16 H : -0.000075727 0.000063080 -0.000010888 17 H : -0.000012841 0.000139623 -0.000021755 18 H : 0.000058218 0.000114004 -0.000016316 19 H : 0.000079554 0.000003270 0.000002360 20 H : 0.000045023 -0.000085484 0.000035947 21 H : 0.000009409 -0.000137457 0.000016324 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 ... 0.0011831199 RMS gradient ... 0.0001490591 MAX gradient ... 0.0004160545 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.008774381 -0.019377098 0.010983339 2 C : 0.099307630 0.053636216 -0.001936894 3 O : -0.033854551 -0.028866319 0.005337063 4 C : 0.021790566 0.005941240 -0.002030678 5 C : -0.036612175 -0.026797947 0.003300929 6 C : 0.017272523 -0.013364884 0.003375997 7 C : 0.004657011 -0.021059617 0.003556260 8 C : 0.005910290 -0.008782373 0.003475942 9 C : -0.071285229 0.012139044 -0.005177212 10 O : 0.005149435 -0.006318132 -0.001506610 11 C : 0.006602491 0.039100671 -0.019614840 12 O : -0.006715902 0.003363577 -0.013623224 13 C : -0.013286065 0.025037399 -0.004634270 14 H : -0.041899543 0.021326292 -0.016343405 15 H : 0.005108693 0.014937987 -0.002452778 16 H : 0.002603527 -0.014700131 0.002450944 17 H : 0.001293275 -0.005620408 0.000816082 18 H : -0.010277968 -0.014349014 0.001666435 19 H : 0.035057215 -0.010315796 0.007253983 20 H : 0.010674713 -0.020777452 0.027321604 21 H : 0.007278444 0.014846746 -0.002218668 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000078930 0.0000361504 -0.0000213445 Norm of the Cartesian gradient ... 0.1833426374 RMS gradient ... 0.0230990011 MAX gradient ... 0.0993076298 ------- TIMINGS ------- Total SCF gradient time .... 0.640 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.040 sec ( 6.3%) RI-J Coulomb gradient .... 0.155 sec ( 24.1%) XC gradient .... 0.413 sec ( 64.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 Number of internal coordinates .... 93 Current Energy .... -647.445634946 Eh Current gradient norm .... 0.183342637 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 .... 0.952102903 Lowest eigenvalues of augmented Hessian: -0.047944208 0.016406022 0.018743125 0.020117169 0.020838062 Length of the computed step .... 0.321160453 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.015406 iter: 5 x= -0.033791 g= 2.868812 f(x)= 0.059793 iter: 10 x= -0.071613 g= 0.458281 f(x)= 0.000000 The output lambda is .... -0.071613 (11 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0311085508 Transforming coordinates: Iter 0: RMS(Cart)= 0.0590777166 RMS(Int)= 1.7228783477 Iter 5: RMS(Cart)= 0.0000001284 RMS(Int)= 0.0000001007 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0167410440 0.0001000000 NO MAX gradient 0.0632523775 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.1048001724 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0497 Max(Angles) 6.00 Max(Dihed) 2.28 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,O 0) 1.3873 0.026307 -0.0219 1.3654 2. B(O 2,C 1) 1.2653 0.043571 -0.0241 1.2412 3. B(C 3,C 1) 1.4379 -0.012805 0.0114 1.4492 4. B(C 4,C 3) 1.3142 -0.063252 0.0373 1.3515 5. B(C 5,C 4) 1.4557 -0.007611 0.0072 1.4628 6. B(C 6,C 5) 1.3893 -0.029258 0.0222 1.4115 7. B(C 7,C 6) 1.3813 -0.015995 0.0118 1.3931 8. B(C 8,C 7) 1.3777 -0.025344 0.0184 1.3961 9. B(O 9,C 8) 1.3990 0.039764 -0.0343 1.3647 10. B(C 10,C 8) 1.3796 -0.033129 0.0243 1.4038 11. B(O 11,C 10) 1.4015 0.018712 -0.0163 1.3852 12. B(C 12,C 10) 1.3884 -0.008917 0.0068 1.3952 13. B(C 12,C 5) 1.3745 -0.038118 0.0276 1.4022 14. B(H 13,O 0) 1.0284 0.044717 -0.0497 0.9787 15. B(H 14,C 3) 1.0805 -0.011543 0.0137 1.0942 16. B(H 15,C 4) 1.0819 -0.014374 0.0172 1.0991 17. B(H 16,C 6) 1.0935 -0.005537 0.0069 1.1003 18. B(H 17,C 7) 1.0741 -0.017620 0.0206 1.0946 19. B(H 18,O 9) 1.0064 0.028914 -0.0300 0.9764 20. B(H 19,O 11) 1.0145 0.033401 -0.0355 0.9789 21. B(H 20,C 12) 1.0773 -0.016682 0.0197 1.0969 22. A(C 1,O 0,H 13) 119.44 0.041679 -5.68 113.76 23. A(O 0,C 1,O 2) 116.20 -0.032519 3.69 119.89 24. A(O 2,C 1,C 3) 121.48 -0.007874 0.98 122.47 25. A(O 0,C 1,C 3) 122.32 0.040394 -4.67 117.65 26. A(C 4,C 3,H 14) 119.87 -0.006000 0.89 120.76 27. A(C 1,C 3,C 4) 120.76 -0.010546 1.27 122.03 28. A(C 1,C 3,H 14) 119.36 0.016545 -2.16 117.20 29. A(C 3,C 4,C 5) 124.45 -0.011067 1.33 125.78 30. A(C 3,C 4,H 15) 116.88 0.000711 0.01 116.88 31. A(C 5,C 4,H 15) 118.67 0.010356 -1.33 117.34 32. A(C 6,C 5,C 12) 116.27 -0.005356 0.65 116.91 33. A(C 4,C 5,C 6) 120.41 0.004847 -0.58 119.83 34. A(C 4,C 5,C 12) 123.32 0.000509 -0.07 123.25 35. A(C 5,C 6,C 7) 122.39 0.002256 -0.26 122.13 36. A(C 7,C 6,H 16) 119.50 0.000739 -0.12 119.37 37. A(C 5,C 6,H 16) 118.12 -0.002996 0.38 118.50 38. A(C 8,C 7,H 17) 119.84 0.001526 -0.20 119.64 39. A(C 6,C 7,H 17) 120.58 -0.002420 0.32 120.90 40. A(C 6,C 7,C 8) 119.58 0.000894 -0.12 119.46 41. A(O 9,C 8,C 10) 120.87 -0.001366 0.17 121.04 42. A(C 7,C 8,C 10) 119.80 -0.001750 0.18 119.98 43. A(C 7,C 8,O 9) 119.34 0.003116 -0.35 118.99 44. A(C 8,O 9,H 18) 120.95 0.044321 -6.00 114.95 45. A(C 8,C 10,C 12) 119.05 -0.003732 0.43 119.48 46. A(C 8,C 10,O 11) 119.66 0.006349 -0.73 118.93 47. A(O 11,C 10,C 12) 121.29 -0.002617 0.30 121.60 48. A(C 10,O 11,H 19) 117.42 0.025048 -3.41 114.00 49. A(C 10,C 12,H 20) 115.95 -0.003764 0.43 116.38 50. A(C 5,C 12,H 20) 121.13 -0.003924 0.44 121.57 51. A(C 5,C 12,C 10) 122.92 0.007687 -0.87 122.05 52. D(O 2,C 1,O 0,H 13) -15.77 -0.003399 2.05 -13.72 53. D(C 3,C 1,O 0,H 13) 164.23 -0.003761 2.28 166.51 54. D(H 14,C 3,C 1,O 0) -180.00 0.000592 -0.37 -180.37 55. D(C 4,C 3,C 1,O 0) -0.00 0.000603 -0.38 -0.38 56. D(C 4,C 3,C 1,O 2) 180.00 0.000221 -0.14 179.86 57. D(H 14,C 3,C 1,O 2) 0.00 0.000211 -0.14 -0.14 58. D(C 5,C 4,C 3,C 1) 180.00 0.000097 -0.04 179.96 59. D(H 15,C 4,C 3,H 14) -180.00 0.000173 -0.08 -180.08 60. D(C 5,C 4,C 3,H 14) -0.00 0.000108 -0.05 -0.05 61. D(H 15,C 4,C 3,C 1) 0.00 0.000162 -0.08 -0.08 62. D(C 12,C 5,C 4,H 15) 180.00 0.000075 -0.05 179.95 63. D(C 6,C 5,C 4,H 15) -0.00 0.000039 -0.03 -0.03 64. D(C 12,C 5,C 4,C 3) 0.00 0.000141 -0.09 -0.09 65. D(C 6,C 5,C 4,C 3) -180.00 0.000105 -0.07 -180.07 66. D(C 7,C 6,C 5,C 4) -180.00 -0.000144 0.08 -179.91 67. D(H 16,C 6,C 5,C 12) -180.00 -0.000064 0.04 -179.96 68. D(H 16,C 6,C 5,C 4) 0.00 -0.000030 0.02 0.02 69. D(C 7,C 6,C 5,C 12) 0.00 -0.000178 0.10 0.10 70. D(H 17,C 7,C 6,H 16) -0.00 0.000064 -0.04 -0.04 71. D(C 8,C 7,C 6,H 16) 180.00 -0.000010 0.01 180.00 72. D(C 8,C 7,C 6,C 5) -0.00 0.000105 -0.06 -0.06 73. D(H 17,C 7,C 6,C 5) 180.00 0.000179 -0.11 179.89 74. D(C 10,C 8,C 7,H 17) -180.00 0.000017 -0.01 -180.01 75. D(C 10,C 8,C 7,C 6) 0.00 0.000091 -0.05 -0.05 76. D(O 9,C 8,C 7,H 17) 0.00 0.000680 -0.39 -0.39 77. D(O 9,C 8,C 7,C 6) 180.00 0.000753 -0.43 179.57 78. D(H 18,O 9,C 8,C 10) -7.60 -0.002109 1.32 -6.28 79. D(H 18,O 9,C 8,C 7) 172.40 -0.002779 1.70 174.10 80. D(C 12,C 10,C 8,C 7) 0.00 -0.000201 0.12 0.12 81. D(O 11,C 10,C 8,O 9) 0.00 0.000359 -0.21 -0.21 82. D(O 11,C 10,C 8,C 7) -180.00 0.001032 -0.60 -180.60 83. D(C 12,C 10,C 8,O 9) -180.00 -0.000874 0.50 -179.50 84. D(H 19,O 11,C 10,C 12) -76.76 -0.001414 0.90 -75.86 85. D(H 19,O 11,C 10,C 8) 103.24 -0.002675 1.63 104.87 86. D(H 20,C 12,C 10,O 11) -0.00 -0.000926 0.54 0.54 87. D(H 20,C 12,C 10,C 8) 180.00 0.000328 -0.19 179.81 88. D(C 5,C 12,C 10,O 11) 180.00 -0.001129 0.65 180.65 89. D(C 5,C 12,C 10,C 8) -0.00 0.000125 -0.07 -0.07 90. D(H 20,C 12,C 5,C 6) -180.00 -0.000151 0.09 -179.91 91. D(H 20,C 12,C 5,C 4) -0.00 -0.000186 0.11 0.11 92. D(C 10,C 12,C 5,C 6) 0.00 0.000062 -0.03 -0.03 93. D(C 10,C 12,C 5,C 4) 180.00 0.000027 -0.01 179.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.350 %) Internal coordinates : 0.000 s ( 0.370 %) B/P matrices and projection : 0.001 s (12.657 %) Hessian update/contruction : 0.000 s ( 3.725 %) Making the step : 0.001 s (18.852 %) Converting the step to Cartesian: 0.000 s ( 1.338 %) Storing new data : 0.000 s ( 0.432 %) Checking convergence : 0.000 s ( 0.350 %) Final printing : 0.003 s (61.906 %) Total time : 0.005 s Time for energy+gradient : 5.587 s Time for complete geometry iter : 6.214 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.300267 0.634811 -0.393212 C -3.760602 -0.603516 -0.194061 O -4.504310 -1.589083 -0.066759 C -2.316200 -0.706092 -0.135132 C -1.514509 0.372551 -0.277714 C -0.052414 0.363441 -0.231789 C 0.662899 1.568885 -0.398053 C 2.054806 1.614966 -0.364654 C 2.775954 0.437327 -0.159506 O 4.139352 0.492090 -0.137374 C 2.097609 -0.779698 0.012065 O 2.835129 -1.936806 0.201706 C 0.703124 -0.799858 -0.026921 H -5.249523 0.617713 -0.630783 H -1.891710 -1.700815 0.030969 H -2.008323 1.340405 -0.443182 H 0.095849 2.497850 -0.559901 H 2.589350 2.560908 -0.497656 H 4.581448 -0.345793 0.099136 H 2.836518 -2.261266 1.125303 H 0.225819 -1.778021 0.109709 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -8.126327 1.199620 -0.743064 1 C 6.0000 0 12.011 -7.106509 -1.140480 -0.366722 2 O 8.0000 0 15.999 -8.511912 -3.002931 -0.126156 3 C 6.0000 0 12.011 -4.376984 -1.334320 -0.255362 4 C 6.0000 0 12.011 -2.862006 0.704019 -0.524803 5 C 6.0000 0 12.011 -0.099049 0.686804 -0.438017 6 C 6.0000 0 12.011 1.252698 2.964764 -0.752212 7 C 6.0000 0 12.011 3.883020 3.051843 -0.689096 8 C 6.0000 0 12.011 5.245793 0.826428 -0.301423 9 O 8.0000 0 15.999 7.822242 0.929915 -0.259600 10 C 6.0000 0 12.011 3.963907 -1.473415 0.022799 11 O 8.0000 0 15.999 5.357617 -3.660032 0.381170 12 C 6.0000 0 12.011 1.328712 -1.511513 -0.050873 13 H 1.0000 0 1.008 -9.920161 1.167308 -1.192006 14 H 1.0000 0 1.008 -3.574814 -3.214075 0.058524 15 H 1.0000 0 1.008 -3.795180 2.532999 -0.837492 16 H 1.0000 0 1.008 0.181127 4.720253 -1.058060 17 H 1.0000 0 1.008 4.893162 4.839414 -0.940433 18 H 1.0000 0 1.008 8.657681 -0.653455 0.187340 19 H 1.0000 0 1.008 5.360242 -4.273173 2.126514 20 H 1.0000 0 1.008 0.426736 -3.359973 0.207321 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.365413295443 0.00000000 0.00000000 O 2 1 0 1.241228713996 119.88523770 0.00000000 C 2 1 3 1.449238609393 117.64825912 180.22988709 C 4 2 1 1.351483966673 122.03478154 359.62091365 C 5 4 2 1.462843763925 125.77523478 179.95725791 C 6 5 4 1.411528982628 119.83401643 179.93427905 C 7 6 5 1.393069589165 122.12490769 180.08540868 C 8 7 6 1.396056331945 119.45564169 359.93718605 O 9 8 7 1.364677083840 118.98688781 179.56966952 C 9 8 7 1.403829358574 119.97683435 359.94926012 O 11 9 8 1.385206709306 118.92309352 179.40487950 C 11 9 8 1.395175740496 119.47759945 0.11815844 H 1 2 3 0.978682021175 113.76061132 346.27966095 H 4 2 1 1.094192164248 117.20470421 179.62738875 H 5 4 2 1.099078683394 116.88419660 359.92295718 H 7 6 5 1.100325897257 118.50045726 0.00000000 H 8 7 6 1.094637951756 120.90348648 179.89459662 H 10 9 8 0.976439467507 114.95032100 174.10192022 H 12 11 9 0.978931605630 114.00316421 104.87231247 H 13 11 9 1.096946090668 116.37929688 179.80884957 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.580257188002 0.00000000 0.00000000 O 2 1 0 2.345582339012 119.88523770 0.00000000 C 2 1 3 2.738664074458 117.64825912 180.22988709 C 4 2 1 2.553934571397 122.03478154 359.62091365 C 5 4 2 2.764374090533 125.77523478 179.95725791 C 6 5 4 2.667403207260 119.83401643 179.93427905 C 7 6 5 2.632520009016 122.12490769 180.08540868 C 8 7 6 2.638164134903 119.45564169 359.93718605 O 9 8 7 2.578865949696 118.98688781 179.56966952 C 9 8 7 2.652853026463 119.97683435 359.94926012 O 11 9 8 2.617661319458 118.92309352 179.40487950 C 11 9 8 2.636500058228 119.47759945 0.11815844 H 1 2 3 1.849440992213 113.76061132 346.27966095 H 4 2 1 2.067723528310 117.20470421 179.62738875 H 5 4 2 2.076957711245 116.88419660 359.92295718 H 7 6 5 2.079314603877 118.50045726 0.00000000 H 8 7 6 2.068565944616 120.90348648 179.89459662 H 10 9 8 1.845203179941 114.95032100 174.10192022 H 12 11 9 1.849912638480 114.00316421 104.87231247 H 13 11 9 2.072927695038 116.37929688 179.80884957 ************************************************************ * 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 ... 21 Number of basis functions ... 222 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 ... 725 # of shells in Aux-J ... 235 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 ... 4234 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 10839 la=0 lb=0: 1257 shell pairs la=1 lb=0: 1539 shell pairs la=1 lb=1: 495 shell pairs la=2 lb=0: 540 shell pairs la=2 lb=1: 339 shell pairs la=2 lb=2: 64 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.19 MB left = 4086.81 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.539765501787 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.093e-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 ... 0.005 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 ... 104039 Total number of batches ... 1635 Average number of points per batch ... 63 Average number of grid points per atom ... 4954 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: 28.1 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: 12.2 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 -647.4463538409353305 0.00e+00 2.71e-03 2.56e-02 2.41e-02 0.700 0.1 2 -647.4487915398952964 -2.44e-03 2.21e-03 2.13e-02 1.82e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -647.4504418919967748 -1.65e-03 1.52e-03 1.42e-02 1.30e-02 0.700 0.1 4 -647.4515623136550175 -1.12e-03 3.71e-03 3.64e-02 9.19e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -647.4542298193786110 -2.67e-03 2.53e-04 2.27e-03 1.81e-03 0.1 *** Restarting incremental Fock matrix formation *** 6 -647.4542434390515382 -1.36e-05 2.44e-04 2.99e-03 4.21e-04 0.1 7 -647.4542150205110147 2.84e-05 1.88e-04 2.68e-03 1.20e-03 0.1 8 -647.4542478273298229 -3.28e-05 1.16e-04 1.35e-03 1.88e-04 0.1 9 -647.4542440608548759 3.77e-06 8.24e-05 9.07e-04 4.96e-04 0.1 10 -647.4542485558334874 -4.49e-06 4.69e-05 6.27e-04 8.09e-05 0.1 11 -647.4542477835208274 7.72e-07 3.36e-05 3.99e-04 1.75e-04 0.1 12 -647.4542487378358828 -9.54e-07 9.61e-06 9.72e-05 1.50e-05 0.1 13 -647.4542487063503131 3.15e-08 6.41e-06 7.30e-05 2.80e-05 0.1 14 -647.4542487436946203 -3.73e-08 3.09e-06 2.59e-05 5.85e-06 0.1 15 -647.4542487412207947 2.47e-09 2.16e-06 1.75e-05 1.44e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -647.45424874443086 Eh -17618.12580 eV Components: Nuclear Repulsion : 717.53976550178652 Eh 19525.24966 eV Electronic Energy : -1364.99401424621738 Eh -37143.37546 eV One Electron Energy: -2306.86298990755995 Eh -62772.93327 eV Two Electron Energy: 941.86897566134269 Eh 25629.55781 eV Virial components: Potential Energy : -1289.18413824911067 Eh -35080.48386 eV Kinetic Energy : 641.72988950467982 Eh 17462.35806 eV Virial Ratio : 2.00892020043537 DFT components: N(Alpha) : 47.000007339540 electrons N(Beta) : 47.000007339540 electrons N(Total) : 94.000014679079 electrons E(X) : -82.130450616879 Eh E(C) : -3.180523032946 Eh E(XC) : -85.310973649824 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.4738e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7465e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1589e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8148e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4372e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.6679e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 2.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022719743 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -647.476968487370 ------------------------- -------------------- ************************************************************ * 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 ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000236724 0.000129154 -0.000022841 2 C : -0.000281117 -0.000062200 -0.000000003 3 O : -0.000203343 -0.000169845 0.000020326 4 C : -0.000279263 -0.000148767 0.000015718 5 C : -0.000202678 0.000092278 -0.000019657 6 C : -0.000073333 0.000108579 -0.000021936 7 C : -0.000011730 0.000377997 -0.000059961 8 C : 0.000178497 0.000350192 -0.000052021 9 C : 0.000286887 0.000059380 -0.000007455 10 O : 0.000411556 0.000076682 -0.000005076 11 C : 0.000247414 -0.000211381 0.000037479 12 O : 0.000169289 -0.000378106 0.000071918 13 C : 0.000027933 -0.000232059 0.000029865 14 H : -0.000063872 0.000009211 -0.000009275 15 H : -0.000072221 -0.000090900 0.000011396 16 H : -0.000073216 0.000063226 -0.000011294 17 H : -0.000013578 0.000137641 -0.000021778 18 H : 0.000056076 0.000112344 -0.000016198 19 H : 0.000078721 -0.000001157 0.000003129 20 H : 0.000045280 -0.000084623 0.000040749 21 H : 0.000009421 -0.000137647 0.000016914 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 ... 0.0011826767 RMS gradient ... 0.0001490033 MAX gradient ... 0.0004115563 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.020494218 -0.015990525 0.004231879 2 C : 0.047493951 0.030004839 -0.002482456 3 O : -0.013633398 -0.012815155 0.003685753 4 C : -0.004343740 -0.009926741 -0.000172903 5 C : -0.012156960 -0.002931678 0.000284336 6 C : 0.006510542 -0.007111255 0.001525159 7 C : 0.003130714 -0.006470136 0.001236361 8 C : 0.005758501 -0.004195832 0.002357999 9 C : -0.030651161 0.005500592 -0.001408586 10 O : 0.002202887 -0.014619566 0.000896583 11 C : 0.010560836 0.012453031 -0.010081739 12 O : -0.009891512 -0.000620524 0.004504108 13 C : -0.004809381 0.011563975 -0.002481923 14 H : -0.002324028 0.013124704 -0.005756380 15 H : 0.004511799 0.004623107 -0.000800751 16 H : -0.001044306 -0.003010189 0.000522348 17 H : -0.000149535 -0.000834275 0.000082889 18 H : -0.002833370 -0.001624365 -0.000009252 19 H : 0.013267103 0.007009286 0.001599847 20 H : 0.006866808 -0.005932778 0.002391424 21 H : 0.002028468 0.001803486 -0.000124695 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000174139 0.0000269606 -0.0001835764 Norm of the Cartesian gradient ... 0.0844818292 RMS gradient ... 0.0106437100 MAX gradient ... 0.0474939511 ------- TIMINGS ------- Total SCF gradient time .... 0.645 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.040 sec ( 6.1%) RI-J Coulomb gradient .... 0.167 sec ( 25.8%) XC gradient .... 0.406 sec ( 63.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 Number of internal coordinates .... 93 Current Energy .... -647.476968487 Eh Current gradient norm .... 0.084481829 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 .... 0.952916436 Lowest eigenvalues of augmented Hessian: -0.015111681 0.016405893 0.018743896 0.020117345 0.020902940 Length of the computed step .... 0.318215753 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.015406 iter: 5 x= -0.013424 g= 7.512534 f(x)= 0.058471 iter: 10 x= -0.019050 g= 2.494241 f(x)= 0.000000 The output lambda is .... -0.019050 (11 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0311085508 Transforming coordinates: Iter 0: RMS(Cart)= 0.0499436162 RMS(Int)= 0.6521075141 Iter 5: RMS(Cart)= 0.0000006192 RMS(Int)= 0.0000004825 done Storing new coordinates .... done The predicted energy change is .... -0.008225282 Previously predicted energy change .... -0.026057059 Actually observed energy change .... -0.031333541 Ratio of predicted to observed change .... 1.202497240 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0313335412 0.0000050000 NO RMS gradient 0.0065066818 0.0001000000 NO MAX gradient 0.0272761746 0.0003000000 NO RMS step 0.0311085508 0.0020000000 NO MAX step 0.1126462286 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0233 Max(Angles) 6.45 Max(Dihed) 5.88 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,O 0) 1.3654 0.006638 -0.0101 1.3553 2. B(O 2,C 1) 1.2412 0.018723 -0.0183 1.2229 3. B(C 3,C 1) 1.4492 -0.009980 0.0152 1.4645 4. B(C 4,C 3) 1.3515 -0.013979 0.0158 1.3673 5. B(C 5,C 4) 1.4628 0.002024 -0.0029 1.4599 6. B(C 6,C 5) 1.4115 -0.006891 0.0097 1.4212 7. B(C 7,C 6) 1.3931 -0.003867 0.0053 1.3983 8. B(C 8,C 7) 1.3961 -0.008714 0.0114 1.4075 9. B(O 9,C 8) 1.3647 0.015191 -0.0233 1.3414 10. B(C 10,C 8) 1.4038 -0.011294 0.0149 1.4188 11. B(O 11,C 10) 1.3852 0.004807 -0.0076 1.3776 12. B(C 12,C 10) 1.3952 -0.000872 0.0015 1.3967 13. B(C 12,C 5) 1.4022 -0.011762 0.0154 1.4176 14. B(H 13,O 0) 0.9787 0.003423 -0.0075 0.9712 15. B(H 14,C 3) 1.0942 -0.002573 0.0054 1.0996 16. B(H 15,C 4) 1.0991 -0.002261 0.0049 1.1039 17. B(H 16,C 6) 1.1003 -0.000639 0.0014 1.1017 18. B(H 17,C 7) 1.0946 -0.002786 0.0059 1.1005 19. B(H 18,O 9) 0.9764 0.000378 -0.0015 0.9750 20. B(H 19,O 11) 0.9789 0.004232 -0.0085 0.9704 21. B(H 20,C 12) 1.0969 -0.002507 0.0053 1.1023 22. A(C 1,O 0,H 13) 113.76 0.024815 -5.90 107.86 23. A(O 0,C 1,O 2) 119.89 -0.012964 2.60 122.49 24. A(O 2,C 1,C 3) 122.47 -0.006054 1.25 123.71 25. A(O 0,C 1,C 3) 117.65 0.019018 -3.85 113.80 26. A(C 4,C 3,H 14) 120.76 -0.002890 0.77 121.53 27. A(C 1,C 3,C 4) 122.03 -0.006575 1.37 123.41 28. A(C 1,C 3,H 14) 117.20 0.009465 -2.15 115.06 29. A(C 3,C 4,C 5) 125.78 -0.005303 1.11 126.89 30. A(C 3,C 4,H 15) 116.88 0.000258 0.02 116.91 31. A(C 5,C 4,H 15) 117.34 0.005045 -1.14 116.20 32. A(C 6,C 5,C 12) 116.91 -0.003187 0.63 117.55 33. A(C 4,C 5,C 6) 119.83 0.002505 -0.50 119.33 34. A(C 4,C 5,C 12) 123.25 0.000682 -0.13 123.12 35. A(C 5,C 6,C 7) 122.12 0.001201 -0.26 121.87 36. A(C 7,C 6,H 16) 119.37 -0.000016 -0.01 119.36 37. A(C 5,C 6,H 16) 118.50 -0.001184 0.27 118.77 38. A(C 8,C 7,H 17) 119.64 0.001983 -0.45 119.19 39. A(C 6,C 7,H 17) 120.90 -0.001525 0.36 121.27 40. A(C 6,C 7,C 8) 119.46 -0.000458 0.09 119.54 41. A(O 9,C 8,C 10) 121.04 0.002110 -0.42 120.62 42. A(C 7,C 8,C 10) 119.98 0.001297 -0.23 119.74 43. A(C 7,C 8,O 9) 118.99 -0.003404 0.65 119.64 44. A(C 8,O 9,H 18) 114.95 0.027276 -6.45 108.50 45. A(C 8,C 10,C 12) 119.48 -0.002645 0.54 120.02 46. A(C 8,C 10,O 11) 118.92 0.006901 -1.38 117.54 47. A(O 11,C 10,C 12) 121.60 -0.004248 0.84 122.44 48. A(C 10,O 11,H 19) 114.00 0.014616 -3.48 110.52 49. A(C 10,C 12,H 20) 116.38 -0.002981 0.64 117.02 50. A(C 5,C 12,H 20) 121.57 -0.000813 0.13 121.70 51. A(C 5,C 12,C 10) 122.05 0.003794 -0.77 121.28 52. D(O 2,C 1,O 0,H 13) -13.72 -0.003658 5.88 -7.84 53. D(C 3,C 1,O 0,H 13) 166.51 -0.003719 5.79 172.30 54. D(H 14,C 3,C 1,O 0) 179.63 0.000337 -0.44 179.19 55. D(C 4,C 3,C 1,O 0) -0.38 0.000355 -0.47 -0.85 56. D(C 4,C 3,C 1,O 2) 179.86 0.000307 -0.56 179.29 57. D(H 14,C 3,C 1,O 2) -0.14 0.000289 -0.54 -0.67 58. D(C 5,C 4,C 3,C 1) 179.96 0.000068 -0.06 179.90 59. D(H 15,C 4,C 3,H 14) 179.92 0.000126 -0.13 179.79 60. D(C 5,C 4,C 3,H 14) -0.05 0.000088 -0.09 -0.14 61. D(H 15,C 4,C 3,C 1) -0.08 0.000106 -0.10 -0.18 62. D(C 12,C 5,C 4,H 15) 179.95 0.000027 -0.03 179.92 63. D(C 6,C 5,C 4,H 15) -0.03 0.000046 -0.08 -0.11 64. D(C 12,C 5,C 4,C 3) -0.09 0.000063 -0.07 -0.16 65. D(C 6,C 5,C 4,C 3) 179.93 0.000083 -0.12 179.81 66. D(C 7,C 6,C 5,C 4) -179.91 -0.000133 0.19 -179.73 67. D(H 16,C 6,C 5,C 12) -179.96 -0.000012 -0.00 -179.97 68. D(H 16,C 6,C 5,C 4) 0.02 -0.000030 0.04 0.06 69. D(C 7,C 6,C 5,C 12) 0.10 -0.000115 0.14 0.25 70. D(H 17,C 7,C 6,H 16) -0.04 0.000033 -0.04 -0.08 71. D(C 8,C 7,C 6,H 16) -180.00 -0.000000 0.00 -179.99 72. D(C 8,C 7,C 6,C 5) -0.06 0.000103 -0.14 -0.21 73. D(H 17,C 7,C 6,C 5) 179.89 0.000136 -0.18 179.71 74. D(C 10,C 8,C 7,H 17) 179.99 0.000048 -0.08 179.91 75. D(C 10,C 8,C 7,C 6) -0.05 0.000079 -0.12 -0.17 76. D(O 9,C 8,C 7,H 17) -0.39 0.000445 -0.54 -0.92 77. D(O 9,C 8,C 7,C 6) 179.57 0.000476 -0.58 178.99 78. D(H 18,O 9,C 8,C 10) -6.28 -0.002322 3.92 -2.36 79. D(H 18,O 9,C 8,C 7) 174.10 -0.002720 4.38 178.48 80. D(C 12,C 10,C 8,C 7) 0.12 -0.000253 0.38 0.50 81. D(O 11,C 10,C 8,O 9) -0.21 0.000027 0.05 -0.16 82. D(O 11,C 10,C 8,C 7) 179.40 0.000412 -0.42 178.99 83. D(C 12,C 10,C 8,O 9) -179.49 -0.000638 0.84 -178.65 84. D(H 19,O 11,C 10,C 12) -75.86 -0.002004 3.62 -72.23 85. D(H 19,O 11,C 10,C 8) 104.87 -0.002698 4.44 109.31 86. D(H 20,C 12,C 10,O 11) 0.54 -0.000440 0.37 0.91 87. D(H 20,C 12,C 10,C 8) 179.81 0.000326 -0.44 179.37 88. D(C 5,C 12,C 10,O 11) -179.34 -0.000520 0.42 -178.92 89. D(C 5,C 12,C 10,C 8) -0.08 0.000246 -0.39 -0.47 90. D(H 20,C 12,C 5,C 6) -179.91 -0.000144 0.18 -179.73 91. D(H 20,C 12,C 5,C 4) 0.11 -0.000126 0.14 0.24 92. D(C 10,C 12,C 5,C 6) -0.03 -0.000062 0.13 0.10 93. D(C 10,C 12,C 5,C 4) 179.99 -0.000044 0.08 180.07 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.245 %) Internal coordinates : 0.000 s ( 0.306 %) B/P matrices and projection : 0.001 s (12.513 %) Hessian update/contruction : 0.000 s ( 4.055 %) Making the step : 0.001 s (19.075 %) Converting the step to Cartesian: 0.000 s ( 1.304 %) Storing new data : 0.000 s ( 0.346 %) Checking convergence : 0.000 s ( 0.387 %) Final printing : 0.003 s (61.749 %) Total time : 0.005 s Time for energy+gradient : 5.289 s Time for complete geometry iter : 5.958 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.251204 0.643088 -0.404866 C -3.792851 -0.617639 -0.211794 O -4.540820 -1.578820 -0.101606 C -2.332896 -0.711994 -0.145955 C -1.501908 0.364963 -0.283882 C -0.043027 0.358793 -0.229661 C 0.665065 1.579403 -0.398603 C 2.061848 1.633686 -0.362016 C 2.796864 0.452595 -0.148166 O 4.137383 0.499172 -0.132781 C 2.114588 -0.778349 0.031364 O 2.879201 -1.909179 0.216517 C 0.719212 -0.816977 -0.014858 H -5.208993 0.591654 -0.557354 H -1.938816 -1.724371 0.024332 H -1.979161 1.345454 -0.455782 H 0.092583 2.505690 -0.566249 H 2.600331 2.583689 -0.498684 H 4.475917 -0.396605 0.050458 H 2.805847 -2.223404 1.131727 H 0.240834 -1.800847 0.120050 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -8.033611 1.215260 -0.765085 1 C 6.0000 0 12.011 -7.167449 -1.167169 -0.400232 2 O 8.0000 0 15.999 -8.580906 -2.983537 -0.192008 3 C 6.0000 0 12.011 -4.408534 -1.345474 -0.275815 4 C 6.0000 0 12.011 -2.838194 0.689681 -0.536460 5 C 6.0000 0 12.011 -0.081309 0.678020 -0.433996 6 C 6.0000 0 12.011 1.256792 2.984638 -0.753251 7 C 6.0000 0 12.011 3.896329 3.087220 -0.684111 8 C 6.0000 0 12.011 5.285307 0.855280 -0.279993 9 O 8.0000 0 15.999 7.818520 0.943297 -0.250921 10 C 6.0000 0 12.011 3.995991 -1.470867 0.059270 11 O 8.0000 0 15.999 5.440901 -3.607825 0.409158 12 C 6.0000 0 12.011 1.359113 -1.543862 -0.028078 13 H 1.0000 0 1.008 -9.843570 1.118064 -1.053247 14 H 1.0000 0 1.008 -3.663831 -3.258589 0.045981 15 H 1.0000 0 1.008 -3.740073 2.542539 -0.861303 16 H 1.0000 0 1.008 0.174957 4.735067 -1.070055 17 H 1.0000 0 1.008 4.913914 4.882465 -0.942376 18 H 1.0000 0 1.008 8.458257 -0.749475 0.095352 19 H 1.0000 0 1.008 5.302282 -4.201625 2.138654 20 H 1.0000 0 1.008 0.455110 -3.403108 0.226861 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.355285331949 0.00000000 0.00000000 O 2 1 0 1.222892700787 122.48865241 0.00000000 C 2 1 3 1.464481272962 113.79651083 180.14003070 C 4 2 1 1.367260977270 123.40908052 359.15206138 C 5 4 2 1.459901439167 126.88959745 179.89820145 C 6 5 4 1.421205259287 119.33008074 179.81349044 C 7 6 5 1.398316160995 121.86491024 180.27238680 C 8 7 6 1.407464722944 119.54142335 359.79194727 O 9 8 7 1.341415835191 119.63561684 179.00015504 C 9 8 7 1.418786601408 119.74589120 359.83265956 O 11 9 8 1.377566634917 117.53553909 179.00873701 C 11 9 8 1.396675539037 120.01634160 0.50180724 H 1 2 3 0.971214917868 107.85596288 352.15886873 H 4 2 1 1.099638181730 115.05845141 179.18529829 H 5 4 2 1.103939210952 116.90730492 359.82428197 H 7 6 5 1.101747968661 118.76880973 0.06206858 H 8 7 6 1.100521357075 121.26674310 179.71299584 H 10 9 8 0.974985838874 108.49616611 178.48160076 H 12 11 9 0.970426624910 110.52448234 109.30454888 H 13 11 9 1.102291660263 117.01450503 179.36080361 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.561118110704 0.00000000 0.00000000 O 2 1 0 2.310932295659 122.48865241 0.00000000 C 2 1 3 2.767468534154 113.79651083 180.14003070 C 4 2 1 2.583748800637 123.40908052 359.15206138 C 5 4 2 2.758813902542 126.88959745 179.89820145 C 6 5 4 2.685688720141 119.33008074 179.81349044 C 7 6 5 2.642434592917 121.86491024 180.27238680 C 8 7 6 2.659722869519 119.54142335 359.79194727 O 9 8 7 2.534908560216 119.63561684 179.00015504 C 9 8 7 2.681118119138 119.74589120 359.83265956 O 11 9 8 2.603223671221 117.53553909 179.00873701 C 11 9 8 2.639334266727 120.01634160 0.50180724 H 1 2 3 1.835330211950 107.85596288 352.15886873 H 4 2 1 2.078015009873 115.05845141 179.18529829 H 5 4 2 2.086142777196 116.90730492 359.82428197 H 7 6 5 2.082001929374 118.76880973 0.06206858 H 8 7 6 2.079683969404 121.26674310 179.71299584 H 10 9 8 1.842456219924 108.49616611 178.48160076 H 12 11 9 1.833840554145 110.52448234 109.30454888 H 13 11 9 2.083029357603 117.01450503 179.36080361 ************************************************************ * 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 ... 21 Number of basis functions ... 222 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 ... 725 # of shells in Aux-J ... 235 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 ... 4227 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 10836 la=0 lb=0: 1256 shell pairs la=1 lb=0: 1537 shell pairs la=1 lb=1: 493 shell pairs la=2 lb=0: 540 shell pairs la=2 lb=1: 337 shell pairs la=2 lb=2: 64 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.18 MB left = 4086.82 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.164566131504 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.279e-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 ... 0.005 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 ... 104077 Total number of batches ... 1638 Average number of points per batch ... 63 Average number of grid points per atom ... 4956 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 28.1 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: 12.2 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 -647.4561017271844321 0.00e+00 1.65e-03 1.48e-02 2.50e-02 0.700 0.1 2 -647.4582035348832960 -2.10e-03 1.41e-03 1.15e-02 1.85e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -647.4597113349600477 -1.51e-03 9.98e-04 7.96e-03 1.30e-02 0.700 0.1 4 -647.4607419539152033 -1.03e-03 2.43e-03 2.02e-02 8.92e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -647.4632125998139145 -2.47e-03 1.64e-04 1.97e-03 1.15e-03 0.1 *** Restarting incremental Fock matrix formation *** 6 -647.4632156806987950 -3.08e-06 2.00e-04 2.46e-03 3.62e-04 0.1 7 -647.4631976192683851 1.81e-05 1.54e-04 2.25e-03 1.02e-03 0.1 8 -647.4632188675598172 -2.12e-05 1.12e-04 1.19e-03 1.42e-04 0.2 9 -647.4632155947433603 3.27e-06 7.84e-05 7.55e-04 3.50e-04 0.2 10 -647.4632196827992630 -4.09e-06 3.43e-05 5.50e-04 7.07e-05 0.2 11 -647.4632191954369773 4.87e-07 2.49e-05 3.93e-04 1.54e-04 0.2 12 -647.4632197754308436 -5.80e-07 1.00e-05 1.15e-04 1.40e-05 0.2 13 -647.4632197458579412 2.96e-08 6.71e-06 7.67e-05 2.69e-05 0.1 14 -647.4632197830173936 -3.72e-08 1.73e-06 1.62e-05 2.76e-06 0.1 15 -647.4632197834366707 -4.19e-10 1.25e-06 9.90e-06 6.74e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -647.46321978236574 Eh -17618.36991 eV Components: Nuclear Repulsion : 717.16456613150422 Eh 19515.03997 eV Electronic Energy : -1364.62778591386996 Eh -37133.40988 eV One Electron Energy: -2305.93201975228885 Eh -62747.60028 eV Two Electron Energy: 941.30423383841901 Eh 25614.19040 eV Virial components: Potential Energy : -1289.19439800365717 Eh -35080.76304 eV Kinetic Energy : 641.73117822129143 Eh 17462.39313 eV Virial Ratio : 2.00893215376719 DFT components: N(Alpha) : 46.999993179542 electrons N(Beta) : 46.999993179542 electrons N(Total) : 93.999986359083 electrons E(X) : -82.123005506753 Eh E(C) : -3.181070076079 Eh E(XC) : -85.304075582831 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.1928e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9028e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.2513e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1470e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.7369e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7792e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022667102 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -647.485886884331 ------------------------- -------------------- ************************************************************ * 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 O : -0.000232303 0.000130845 -0.000024042 2 C : -0.000278052 -0.000061551 -0.000001106 3 O : -0.000203593 -0.000165031 0.000016995 4 C : -0.000281618 -0.000146806 0.000013055 5 C : -0.000201237 0.000091382 -0.000021277 6 C : -0.000075858 0.000106944 -0.000021889 7 C : -0.000019266 0.000381268 -0.000061107 8 C : 0.000178034 0.000355414 -0.000052426 9 C : 0.000289981 0.000059894 -0.000005820 10 O : 0.000408050 0.000069792 -0.000005551 11 C : 0.000248250 -0.000213257 0.000041439 12 O : 0.000175590 -0.000369021 0.000071445 13 C : 0.000026010 -0.000242785 0.000034137 14 H : -0.000062030 0.000005237 -0.000006069 15 H : -0.000071401 -0.000091806 0.000010968 16 H : -0.000071879 0.000063254 -0.000012080 17 H : -0.000014148 0.000136663 -0.000022069 18 H : 0.000055040 0.000112132 -0.000016281 19 H : 0.000076675 -0.000000855 0.000002058 20 H : 0.000045507 -0.000083842 0.000042214 21 H : 0.000008250 -0.000137868 0.000017405 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 ... 0.0011828206 RMS gradient ... 0.0001490214 MAX gradient ... 0.0004080499 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.007402371 -0.011180179 0.003268347 2 C : 0.002857684 0.009019357 -0.001891153 3 O : 0.002484216 0.000954541 0.001330341 4 C : -0.009486585 -0.008472634 -0.000098858 5 C : 0.001068130 0.005479708 -0.000692834 6 C : -0.000215220 -0.002632389 0.000207263 7 C : 0.000474253 0.001181900 -0.000175804 8 C : 0.004315140 0.001131727 0.000791039 9 C : 0.001035691 -0.001255895 0.002133138 10 O : -0.008055007 -0.007274149 -0.000774380 11 C : 0.011610932 -0.003278708 -0.002291905 12 O : -0.010970796 0.000220010 0.005429126 13 C : -0.002485916 0.002061410 -0.001183688 14 H : 0.007426278 0.004110492 -0.001962672 15 H : 0.001978988 0.000673053 -0.000086311 16 H : -0.001054259 0.000477432 -0.000109701 17 H : -0.000188722 0.000477775 -0.000089264 18 H : -0.000390437 0.001334486 -0.000305772 19 H : 0.002180306 0.007343945 0.000220000 20 H : 0.004016787 0.001321605 -0.004186161 21 H : 0.000800909 -0.001693488 0.000469249 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000329641 0.0000707850 -0.0005576528 Norm of the Cartesian gradient ... 0.0336893899 RMS gradient ... 0.0042444642 MAX gradient ... 0.0116109317 ------- TIMINGS ------- Total SCF gradient time .... 0.787 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.046 sec ( 5.9%) RI-J Coulomb gradient .... 0.185 sec ( 23.5%) XC gradient .... 0.513 sec ( 65.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 Number of internal coordinates .... 93 Current Energy .... -647.485886884 Eh Current gradient norm .... 0.033689390 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 .... 0.967151110 Lowest eigenvalues of augmented Hessian: -0.003051239 0.016405851 0.018743038 0.020117480 0.020859608 Length of the computed step .... 0.262836016 The final length of the internal step .... 0.262836016 Converting the step to Cartesian space: Initial RMS(Int)= 0.0272548252 Transforming coordinates: Iter 0: RMS(Cart)= 0.0343322788 RMS(Int)= 1.1248612087 Iter 5: RMS(Cart)= 0.0000003737 RMS(Int)= 0.0000003105 done Storing new coordinates .... done The predicted energy change is .... -0.001631014 Previously predicted energy change .... -0.008225282 Actually observed energy change .... -0.008918397 Ratio of predicted to observed change .... 1.084266392 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0089183970 0.0000050000 NO RMS gradient 0.0025700108 0.0001000000 NO MAX gradient 0.0084046346 0.0003000000 NO RMS step 0.0272548252 0.0020000000 NO MAX step 0.1262824555 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0086 Max(Angles) 2.68 Max(Dihed) 7.24 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,O 0) 1.3553 -0.006782 0.0052 1.3605 2. B(O 2,C 1) 1.2229 -0.002146 -0.0020 1.2209 3. B(C 3,C 1) 1.4645 -0.005198 0.0086 1.4731 4. B(C 4,C 3) 1.3673 0.005235 0.0001 1.3674 5. B(C 5,C 4) 1.4599 0.002137 -0.0026 1.4573 6. B(C 6,C 5) 1.4212 0.002215 0.0002 1.4214 7. B(C 7,C 6) 1.3983 0.001212 0.0001 1.3984 8. B(C 8,C 7) 1.4075 0.000575 0.0019 1.4093 9. B(O 9,C 8) 1.3414 -0.005874 0.0023 1.3437 10. B(C 10,C 8) 1.4188 -0.000170 0.0034 1.4222 11. B(O 11,C 10) 1.3776 -0.004962 0.0040 1.3816 12. B(C 12,C 10) 1.3967 0.002548 -0.0020 1.3947 13. B(C 12,C 5) 1.4176 0.000560 0.0029 1.4205 14. B(H 13,O 0) 0.9712 -0.007232 0.0072 0.9784 15. B(H 14,C 3) 1.0996 0.000079 0.0014 1.1010 16. B(H 15,C 4) 1.1039 0.000895 0.0001 1.1041 17. B(H 16,C 6) 1.1017 0.000515 -0.0003 1.1014 18. B(H 17,C 7) 1.1005 0.001000 0.0003 1.1009 19. B(H 18,O 9) 0.9750 -0.005954 0.0064 0.9814 20. B(H 19,O 11) 0.9704 -0.004680 0.0037 0.9741 21. B(H 20,C 12) 1.1023 0.001220 -0.0002 1.1021 22. A(C 1,O 0,H 13) 107.86 0.007333 -2.41 105.45 23. A(O 0,C 1,O 2) 122.49 0.001627 0.26 122.75 24. A(O 2,C 1,C 3) 123.71 -0.001939 0.49 124.20 25. A(O 0,C 1,C 3) 113.80 0.000312 -0.75 113.05 26. A(C 4,C 3,H 14) 121.53 -0.000769 0.32 121.86 27. A(C 1,C 3,C 4) 123.41 -0.002808 0.70 124.11 28. A(C 1,C 3,H 14) 115.06 0.003577 -1.02 114.04 29. A(C 3,C 4,C 5) 126.89 -0.001415 0.44 127.33 30. A(C 3,C 4,H 15) 116.91 -0.000067 0.04 116.94 31. A(C 5,C 4,H 15) 116.20 0.001482 -0.48 115.72 32. A(C 6,C 5,C 12) 117.55 -0.000815 0.23 117.78 33. A(C 4,C 5,C 6) 119.33 0.000433 -0.16 119.17 34. A(C 4,C 5,C 12) 123.12 0.000382 -0.07 123.05 35. A(C 5,C 6,C 7) 121.86 0.000032 -0.05 121.81 36. A(C 7,C 6,H 16) 119.37 -0.000108 0.01 119.38 37. A(C 5,C 6,H 16) 118.77 0.000076 0.04 118.81 38. A(C 8,C 7,H 17) 119.19 0.001339 -0.31 118.88 39. A(C 6,C 7,H 17) 121.27 -0.000774 0.21 121.48 40. A(C 6,C 7,C 8) 119.54 -0.000565 0.10 119.64 41. A(O 9,C 8,C 10) 120.61 0.003709 -0.64 119.97 42. A(C 7,C 8,C 10) 119.75 0.001912 -0.30 119.44 43. A(C 7,C 8,O 9) 119.64 -0.005622 0.95 120.58 44. A(C 8,O 9,H 18) 108.50 0.008405 -2.68 105.81 45. A(C 8,C 10,C 12) 120.02 -0.001975 0.40 120.42 46. A(C 8,C 10,O 11) 117.54 0.005964 -1.16 116.37 47. A(O 11,C 10,C 12) 122.43 -0.003981 0.75 123.18 48. A(C 10,O 11,H 19) 110.52 0.004349 -1.43 109.10 49. A(C 10,C 12,H 20) 117.01 -0.002257 0.51 117.52 50. A(C 5,C 12,H 20) 121.70 0.000843 -0.14 121.56 51. A(C 5,C 12,C 10) 121.28 0.001413 -0.37 120.91 52. D(O 2,C 1,O 0,H 13) -7.84 -0.002411 6.18 -1.66 53. D(C 3,C 1,O 0,H 13) 172.30 -0.002396 6.18 178.48 54. D(H 14,C 3,C 1,O 0) 179.19 0.000084 -0.29 178.89 55. D(C 4,C 3,C 1,O 0) -0.85 0.000136 -0.39 -1.24 56. D(C 4,C 3,C 1,O 2) 179.29 0.000146 -0.39 178.90 57. D(H 14,C 3,C 1,O 2) -0.67 0.000095 -0.29 -0.96 58. D(C 5,C 4,C 3,C 1) 179.90 -0.000022 0.04 179.94 59. D(H 15,C 4,C 3,H 14) 179.79 0.000043 -0.08 179.71 60. D(C 5,C 4,C 3,H 14) -0.14 0.000034 -0.06 -0.20 61. D(H 15,C 4,C 3,C 1) -0.18 -0.000013 0.02 -0.16 62. D(C 12,C 5,C 4,H 15) 179.92 -0.000019 0.02 179.94 63. D(C 6,C 5,C 4,H 15) -0.11 0.000044 -0.12 -0.23 64. D(C 12,C 5,C 4,C 3) -0.16 -0.000010 0.00 -0.15 65. D(C 6,C 5,C 4,C 3) 179.81 0.000053 -0.14 179.68 66. D(C 7,C 6,C 5,C 4) -179.73 -0.000073 0.17 -179.55 67. D(H 16,C 6,C 5,C 12) -179.97 0.000029 -0.05 -180.02 68. D(H 16,C 6,C 5,C 4) 0.06 -0.000031 0.08 0.14 69. D(C 7,C 6,C 5,C 12) 0.24 -0.000013 0.04 0.29 70. D(H 17,C 7,C 6,H 16) -0.08 -0.000044 0.09 0.02 71. D(C 8,C 7,C 6,H 16) -180.00 0.000055 -0.10 -180.09 72. D(C 8,C 7,C 6,C 5) -0.21 0.000098 -0.19 -0.40 73. D(H 17,C 7,C 6,C 5) 179.71 -0.000002 -0.00 179.71 74. D(C 10,C 8,C 7,H 17) 179.91 0.000078 -0.20 179.71 75. D(C 10,C 8,C 7,C 6) -0.17 -0.000020 -0.01 -0.18 76. D(O 9,C 8,C 7,H 17) -0.92 0.000011 -0.01 -0.93 77. D(O 9,C 8,C 7,C 6) 179.00 -0.000087 0.18 179.18 78. D(H 18,O 9,C 8,C 10) -2.36 -0.001442 3.91 1.56 79. D(H 18,O 9,C 8,C 7) 178.48 -0.001358 3.72 182.20 80. D(C 12,C 10,C 8,C 7) 0.50 -0.000161 0.36 0.86 81. D(O 11,C 10,C 8,O 9) -0.15 0.000240 -0.63 -0.78 82. D(O 11,C 10,C 8,C 7) 179.01 0.000093 -0.43 178.58 83. D(C 12,C 10,C 8,O 9) -178.66 -0.000015 0.16 -178.50 84. D(H 19,O 11,C 10,C 12) -72.23 -0.002265 6.43 -65.80 85. D(H 19,O 11,C 10,C 8) 109.30 -0.002563 7.24 116.54 86. D(H 20,C 12,C 10,O 11) 0.93 -0.000173 0.31 1.24 87. D(H 20,C 12,C 10,C 8) 179.36 0.000249 -0.50 178.86 88. D(C 5,C 12,C 10,O 11) -178.90 -0.000167 0.29 -178.61 89. D(C 5,C 12,C 10,C 8) -0.47 0.000255 -0.53 -1.00 90. D(H 20,C 12,C 5,C 6) -179.72 -0.000148 0.29 -179.43 91. D(H 20,C 12,C 5,C 4) 0.25 -0.000086 0.16 0.41 92. D(C 10,C 12,C 5,C 6) 0.10 -0.000160 0.32 0.42 93. D(C 10,C 12,C 5,C 4) -179.93 -0.000097 0.19 -179.74 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.403 %) Internal coordinates : 0.000 s ( 0.448 %) B/P matrices and projection : 0.003 s (61.644 %) Hessian update/contruction : 0.000 s (10.210 %) Making the step : 0.001 s (16.167 %) Converting the step to Cartesian: 0.000 s ( 1.881 %) Storing new data : 0.000 s ( 0.694 %) Checking convergence : 0.000 s ( 0.717 %) Final printing : 0.000 s ( 7.815 %) Total time : 0.004 s Time for energy+gradient : 5.852 s Time for complete geometry iter : 6.508 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.248926 0.644713 -0.422357 C -3.797513 -0.623958 -0.228592 O -4.546218 -1.582867 -0.125714 C -2.328664 -0.708508 -0.154846 C -1.491083 0.363621 -0.291738 C -0.035041 0.361109 -0.230389 C 0.667925 1.584226 -0.404261 C 2.064541 1.643700 -0.365062 C 2.806144 0.466694 -0.139407 O 4.149208 0.499197 -0.114062 C 2.121617 -0.765586 0.049051 O 2.911269 -1.883815 0.235764 C 0.728890 -0.815376 -0.006491 H -5.222798 0.569114 -0.478465 H -1.946292 -1.725882 0.021021 H -1.961497 1.346312 -0.470681 H 0.092454 2.506931 -0.579273 H 2.603643 2.593278 -0.504982 H 4.436698 -0.429491 0.020323 H 2.746964 -2.245042 1.125398 H 0.248679 -1.798371 0.126954 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -8.029306 1.218331 -0.798139 1 C 6.0000 0 12.011 -7.176259 -1.179109 -0.431976 2 O 8.0000 0 15.999 -8.591108 -2.991184 -0.237564 3 C 6.0000 0 12.011 -4.400537 -1.338886 -0.292616 4 C 6.0000 0 12.011 -2.817739 0.687144 -0.551305 5 C 6.0000 0 12.011 -0.066219 0.682397 -0.435371 6 C 6.0000 0 12.011 1.262195 2.993753 -0.763943 7 C 6.0000 0 12.011 3.901417 3.106142 -0.689867 8 C 6.0000 0 12.011 5.302843 0.881924 -0.263440 9 O 8.0000 0 15.999 7.840866 0.943345 -0.215546 10 C 6.0000 0 12.011 4.009276 -1.446748 0.092693 11 O 8.0000 0 15.999 5.501501 -3.559894 0.445529 12 C 6.0000 0 12.011 1.377403 -1.540838 -0.012267 13 H 1.0000 0 1.008 -9.869658 1.075470 -0.904168 14 H 1.0000 0 1.008 -3.677958 -3.261445 0.039725 15 H 1.0000 0 1.008 -3.706692 2.544161 -0.889459 16 H 1.0000 0 1.008 0.174712 4.737414 -1.094667 17 H 1.0000 0 1.008 4.920173 4.900586 -0.954277 18 H 1.0000 0 1.008 8.384143 -0.811620 0.038404 19 H 1.0000 0 1.008 5.191009 -4.242515 2.126694 20 H 1.0000 0 1.008 0.469934 -3.398428 0.239909 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.360457471649 0.00000000 0.00000000 O 2 1 0 1.220921748338 122.74726735 0.00000000 C 2 1 3 1.473127713254 113.04779685 180.13838850 C 4 2 1 1.367384762117 124.10761532 358.76322788 C 5 4 2 1.457336064985 127.33193808 179.93989157 C 6 5 4 1.421411057652 119.17529120 179.67530090 C 7 6 5 1.398431301899 121.80839177 180.44484122 C 8 7 6 1.409339136652 119.63633646 359.59680383 O 9 8 7 1.343696521789 120.58241160 179.19292384 C 9 8 7 1.422183613860 119.44407458 359.82884726 O 11 9 8 1.381610269766 116.36603376 178.61106707 C 11 9 8 1.394723107036 120.41680511 0.86818887 H 1 2 3 0.978412103471 105.44919252 358.33757556 H 4 2 1 1.100994140499 114.03664963 178.89331126 H 5 4 2 1.104079276558 116.94329603 359.84542845 H 7 6 5 1.101445063980 118.80974641 0.14219048 H 8 7 6 1.100867177780 121.47945413 179.71706541 H 10 9 8 0.981412361269 105.81251510 182.19687404 H 12 11 9 0.974130419127 109.09571841 116.53298833 H 13 11 9 1.102129583713 117.52318317 178.85078996 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.570892038264 0.00000000 0.00000000 O 2 1 0 2.307207735306 122.74726735 0.00000000 C 2 1 3 2.783807938340 113.04779685 180.13838850 C 4 2 1 2.583982720098 124.10761532 358.76322788 C 5 4 2 2.753966047907 127.33193808 179.93989157 C 6 5 4 2.686077622690 119.17529120 179.67530090 C 7 6 5 2.642652177692 121.80839177 180.44484122 C 8 7 6 2.663264998089 119.63633646 359.59680383 O 9 8 7 2.539218433283 120.58241160 179.19292384 C 9 8 7 2.687537542346 119.44407458 359.82884726 O 11 9 8 2.610865033670 116.36603376 178.61106707 C 11 9 8 2.635644704949 120.41680511 0.86818887 H 1 2 3 1.848930921674 105.44919252 358.33757556 H 4 2 1 2.080577400596 114.03664963 178.89331126 H 5 4 2 2.086407462833 116.94329603 359.84542845 H 7 6 5 2.081429522481 118.80974641 0.14219048 H 8 7 6 2.080337475826 121.47945413 179.71706541 H 10 9 8 1.854600587244 105.81251510 182.19687404 H 12 11 9 1.840839710872 109.09571841 116.53298833 H 13 11 9 2.082723077310 117.52318317 178.85078996 ************************************************************ * 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 ... 21 Number of basis functions ... 222 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 ... 725 # of shells in Aux-J ... 235 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 ... 4224 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 10832 la=0 lb=0: 1253 shell pairs la=1 lb=0: 1537 shell pairs la=1 lb=1: 493 shell pairs la=2 lb=0: 540 shell pairs la=2 lb=1: 337 shell pairs la=2 lb=2: 64 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.18 MB left = 4086.82 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 716.521222270210 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.313e-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 ... 0.005 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 ... 104066 Total number of batches ... 1637 Average number of points per batch ... 63 Average number of grid points per atom ... 4956 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 28.1 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: 12.2 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 -647.4610015458305270 0.00e+00 9.73e-04 1.25e-02 2.63e-02 0.700 0.2 2 -647.4622498761417546 -1.25e-03 8.58e-04 1.11e-02 1.91e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -647.4631714723637970 -9.22e-04 6.46e-04 8.10e-03 1.34e-02 0.700 0.1 4 -647.4638095911044502 -6.38e-04 1.56e-03 1.92e-02 9.43e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -647.4653053692146614 -1.50e-03 1.09e-04 1.50e-03 1.18e-03 0.2 *** Restarting incremental Fock matrix formation *** 6 -647.4653046579518332 7.11e-07 2.55e-04 4.24e-03 4.73e-04 0.2 7 -647.4652687051390103 3.60e-05 2.01e-04 3.30e-03 1.57e-03 0.2 8 -647.4653086200936514 -3.99e-05 3.45e-05 3.61e-04 5.39e-05 0.1 9 -647.4653082219093676 3.98e-07 2.36e-05 2.88e-04 1.33e-04 0.1 10 -647.4653086991939972 -4.77e-07 1.14e-05 1.42e-04 1.85e-05 0.1 11 -647.4653086632746408 3.59e-08 7.37e-06 8.47e-05 3.42e-05 0.1 12 -647.4653087139905665 -5.07e-08 1.87e-06 1.32e-05 2.75e-06 0.1 13 -647.4653087143964285 -4.06e-10 1.07e-06 8.75e-06 5.25e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -647.46530871523225 Eh -17618.42675 eV Components: Nuclear Repulsion : 716.52122227021039 Eh 19497.53369 eV Electronic Energy : -1363.98653098544264 Eh -37115.96045 eV One Electron Energy: -2304.59744823967458 Eh -62711.28475 eV Two Electron Energy: 940.61091725423194 Eh 25595.32430 eV Virial components: Potential Energy : -1289.14651240948933 Eh -35079.46001 eV Kinetic Energy : 641.68120369425696 Eh 17461.03325 eV Virial Ratio : 2.00901398543027 DFT components: N(Alpha) : 46.999993651050 electrons N(Beta) : 46.999993651050 electrons N(Total) : 93.999987302100 electrons E(X) : -82.106385886306 Eh E(C) : -3.180359793837 Eh E(XC) : -85.286745680143 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.0586e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.7506e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0670e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1820e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.2518e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0850e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022650587 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -647.487959302129 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000235103 0.000130307 -0.000026290 2 C : -0.000277691 -0.000061712 -0.000001570 3 O : -0.000203112 -0.000164037 0.000015301 4 C : -0.000280955 -0.000146585 0.000011478 5 C : -0.000199622 0.000090416 -0.000022856 6 C : -0.000077316 0.000106129 -0.000022280 7 C : -0.000021148 0.000380871 -0.000063085 8 C : 0.000176889 0.000357091 -0.000053736 9 C : 0.000291433 0.000061034 -0.000004487 10 O : 0.000405463 0.000062832 -0.000003861 11 C : 0.000249042 -0.000211585 0.000044896 12 O : 0.000180167 -0.000363001 0.000071676 13 C : 0.000024571 -0.000244239 0.000036759 14 H : -0.000058403 0.000004212 -0.000003263 15 H : -0.000071289 -0.000091715 0.000010723 16 H : -0.000071110 0.000063364 -0.000012989 17 H : -0.000014473 0.000136293 -0.000022844 18 H : 0.000054638 0.000112651 -0.000016809 19 H : 0.000076194 0.000000325 0.000001872 20 H : 0.000044838 -0.000085051 0.000043430 21 H : 0.000006986 -0.000137599 0.000017936 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 ... 0.0011810605 RMS gradient ... 0.0001487996 MAX gradient ... 0.0004054632 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.001530957 -0.003961918 0.001331867 2 C : -0.006339372 0.001693259 -0.000823763 3 O : 0.003078038 0.001178885 0.000175725 4 C : -0.005104423 -0.004426585 0.000261258 5 C : 0.003874436 0.004646500 -0.000598196 6 C : -0.001707084 -0.001110773 -0.000191796 7 C : 0.000127734 0.002213046 -0.000370506 8 C : 0.001163126 0.002094176 -0.000104083 9 C : 0.003975731 -0.002532272 0.002263657 10 O : -0.004639310 -0.000629262 -0.000417594 11 C : 0.007181560 -0.003593423 0.000630880 12 O : -0.006729712 -0.001037549 0.000267014 13 C : -0.001702810 0.000119088 -0.001150931 14 H : 0.001797922 0.000750145 -0.000457305 15 H : 0.000961027 -0.000197904 0.000175976 16 H : -0.000482892 0.000647034 -0.000191123 17 H : -0.000072426 0.000419488 -0.000049750 18 H : 0.000151817 0.001167022 -0.000185225 19 H : -0.000004190 0.002297660 -0.000663395 20 H : 0.002178212 0.001835867 -0.000320599 21 H : 0.000761661 -0.001572483 0.000417889 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000203828 0.0000684113 -0.0004872330 Norm of the Cartesian gradient ... 0.0190146358 RMS gradient ... 0.0023956189 MAX gradient ... 0.0071815595 ------- TIMINGS ------- Total SCF gradient time .... 1.016 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.025 sec ( 2.4%) RI-J Coulomb gradient .... 0.204 sec ( 20.1%) XC gradient .... 0.745 sec ( 73.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 Number of internal coordinates .... 93 Current Energy .... -647.487959302 Eh Current gradient norm .... 0.019014636 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 .... 0.964800295 Lowest eigenvalues of augmented Hessian: -0.001536270 0.014340487 0.016406460 0.018768340 0.020121289 Length of the computed step .... 0.272578309 The final length of the internal step .... 0.272578309 Converting the step to Cartesian space: Initial RMS(Int)= 0.0282650540 Transforming coordinates: Iter 0: RMS(Cart)= 0.0365827459 RMS(Int)= 1.4534068577 Iter 5: RMS(Cart)= 0.0000027838 RMS(Int)= 0.0000022990 done Storing new coordinates .... done The predicted energy change is .... -0.000825207 Previously predicted energy change .... -0.001631014 Actually observed energy change .... -0.002072418 Ratio of predicted to observed change .... 1.270631754 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0020724178 0.0000050000 NO RMS gradient 0.0015950347 0.0001000000 NO MAX gradient 0.0064731212 0.0003000000 NO RMS step 0.0282650540 0.0020000000 NO MAX step 0.1822921953 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0063 Max(Angles) 1.46 Max(Dihed) 10.44 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,O 0) 1.3605 -0.004234 0.0063 1.3667 2. B(O 2,C 1) 1.2209 -0.002796 0.0007 1.2216 3. B(C 3,C 1) 1.4731 -0.000101 0.0034 1.4765 4. B(C 4,C 3) 1.3674 0.006473 -0.0045 1.3629 5. B(C 5,C 4) 1.4573 0.000687 -0.0016 1.4557 6. B(C 6,C 5) 1.4214 0.002760 -0.0024 1.4190 7. B(C 7,C 6) 1.3984 0.001087 -0.0007 1.3977 8. B(C 8,C 7) 1.4093 0.002783 -0.0019 1.4075 9. B(O 9,C 8) 1.3437 -0.004621 0.0055 1.3492 10. B(C 10,C 8) 1.4222 0.001884 -0.0001 1.4221 11. B(O 11,C 10) 1.3816 -0.003258 0.0051 1.3867 12. B(C 12,C 10) 1.3947 0.002227 -0.0030 1.3917 13. B(C 12,C 5) 1.4205 0.002174 -0.0004 1.4201 14. B(H 13,O 0) 0.9784 -0.001820 0.0034 0.9818 15. B(H 14,C 3) 1.1010 0.000548 -0.0001 1.1009 16. B(H 15,C 4) 1.1041 0.000811 -0.0008 1.1032 17. B(H 16,C 6) 1.1014 0.000399 -0.0006 1.1008 18. B(H 17,C 7) 1.1009 0.001106 -0.0012 1.0997 19. B(H 18,O 9) 0.9814 -0.002271 0.0046 0.9861 20. B(H 19,O 11) 0.9741 -0.001342 0.0019 0.9760 21. B(H 20,C 12) 1.1021 0.001120 -0.0014 1.1007 22. A(C 1,O 0,H 13) 105.45 0.001242 -1.35 104.10 23. A(O 0,C 1,O 2) 122.75 0.003514 -0.40 122.35 24. A(O 2,C 1,C 3) 124.20 -0.000504 0.28 124.49 25. A(O 0,C 1,C 3) 113.05 -0.003010 0.12 113.16 26. A(C 4,C 3,H 14) 121.86 -0.000671 0.31 122.17 27. A(C 1,C 3,C 4) 124.11 -0.000383 0.36 124.47 28. A(C 1,C 3,H 14) 114.04 0.001055 -0.67 113.37 29. A(C 3,C 4,C 5) 127.33 -0.000071 0.22 127.55 30. A(C 3,C 4,H 15) 116.94 -0.000128 0.04 116.99 31. A(C 5,C 4,H 15) 115.72 0.000199 -0.26 115.46 32. A(C 6,C 5,C 12) 117.77 -0.000102 0.13 117.90 33. A(C 4,C 5,C 6) 119.18 -0.000241 -0.03 119.15 34. A(C 4,C 5,C 12) 123.05 0.000343 -0.10 122.95 35. A(C 5,C 6,C 7) 121.81 -0.000254 0.02 121.83 36. A(C 7,C 6,H 16) 119.38 -0.000037 0.01 119.39 37. A(C 5,C 6,H 16) 118.81 0.000291 -0.03 118.78 38. A(C 8,C 7,H 17) 118.88 0.000534 -0.23 118.66 39. A(C 6,C 7,H 17) 121.48 -0.000402 0.18 121.66 40. A(C 6,C 7,C 8) 119.64 -0.000132 0.05 119.69 41. A(O 9,C 8,C 10) 119.97 0.002574 -0.70 119.27 42. A(C 7,C 8,C 10) 119.44 0.001032 -0.28 119.16 43. A(C 7,C 8,O 9) 120.58 -0.003608 0.98 121.57 44. A(C 8,O 9,H 18) 105.81 0.001269 -1.46 104.36 45. A(C 8,C 10,C 12) 120.42 -0.001408 0.41 120.83 46. A(C 8,C 10,O 11) 116.37 0.004248 -1.24 115.13 47. A(O 11,C 10,C 12) 123.18 -0.002836 0.81 123.98 48. A(C 10,O 11,H 19) 109.10 0.000299 -0.70 108.40 49. A(C 10,C 12,H 20) 117.52 -0.001889 0.61 118.13 50. A(C 5,C 12,H 20) 121.56 0.001026 -0.27 121.29 51. A(C 5,C 12,C 10) 120.91 0.000864 -0.33 120.58 52. D(O 2,C 1,O 0,H 13) -1.66 -0.000494 3.47 1.80 53. D(C 3,C 1,O 0,H 13) 178.48 -0.000360 3.03 181.50 54. D(H 14,C 3,C 1,O 0) 178.89 -0.000194 0.61 179.50 55. D(C 4,C 3,C 1,O 0) -1.24 -0.000149 0.47 -0.76 56. D(C 4,C 3,C 1,O 2) 178.90 -0.000019 0.01 178.92 57. D(H 14,C 3,C 1,O 2) -0.97 -0.000064 0.15 -0.82 58. D(C 5,C 4,C 3,C 1) 179.94 -0.000069 0.13 180.07 59. D(H 15,C 4,C 3,H 14) 179.71 -0.000039 0.02 179.73 60. D(C 5,C 4,C 3,H 14) -0.20 -0.000018 -0.02 -0.22 61. D(H 15,C 4,C 3,C 1) -0.15 -0.000090 0.17 0.01 62. D(C 12,C 5,C 4,H 15) 179.94 -0.000052 0.17 180.11 63. D(C 6,C 5,C 4,H 15) -0.23 0.000045 -0.14 -0.37 64. D(C 12,C 5,C 4,C 3) -0.15 -0.000073 0.21 0.06 65. D(C 6,C 5,C 4,C 3) 179.68 0.000024 -0.10 179.58 66. D(C 7,C 6,C 5,C 4) -179.56 0.000019 0.02 -179.53 67. D(H 16,C 6,C 5,C 12) 179.98 0.000072 -0.20 179.78 68. D(H 16,C 6,C 5,C 4) 0.14 -0.000020 0.10 0.24 69. D(C 7,C 6,C 5,C 12) 0.28 0.000112 -0.27 0.01 70. D(H 17,C 7,C 6,H 16) 0.02 -0.000085 0.24 0.26 71. D(C 8,C 7,C 6,H 16) 179.90 0.000096 -0.24 179.66 72. D(C 8,C 7,C 6,C 5) -0.40 0.000058 -0.17 -0.57 73. D(H 17,C 7,C 6,C 5) 179.72 -0.000124 0.31 180.03 74. D(C 10,C 8,C 7,H 17) 179.71 0.000002 -0.08 179.63 75. D(C 10,C 8,C 7,C 6) -0.17 -0.000174 0.39 0.22 76. D(O 9,C 8,C 7,H 17) -0.92 -0.000228 0.55 -0.37 77. D(O 9,C 8,C 7,C 6) 179.19 -0.000404 1.03 180.23 78. D(H 18,O 9,C 8,C 10) 1.56 0.000184 0.32 1.87 79. D(H 18,O 9,C 8,C 7) -177.80 0.000425 -0.33 -178.13 80. D(C 12,C 10,C 8,C 7) 0.87 0.000104 -0.16 0.71 81. D(O 11,C 10,C 8,O 9) -0.76 0.000456 -1.59 -2.34 82. D(O 11,C 10,C 8,C 7) 178.61 0.000188 -0.93 177.68 83. D(C 12,C 10,C 8,O 9) -178.50 0.000373 -0.81 -179.31 84. D(H 19,O 11,C 10,C 12) -65.79 -0.002139 9.64 -56.15 85. D(H 19,O 11,C 10,C 8) 116.53 -0.002266 10.44 126.98 86. D(H 20,C 12,C 10,O 11) 1.27 -0.000156 0.48 1.74 87. D(H 20,C 12,C 10,C 8) 178.85 0.000100 -0.36 178.49 88. D(C 5,C 12,C 10,O 11) -178.58 -0.000188 0.54 -178.04 89. D(C 5,C 12,C 10,C 8) -1.00 0.000068 -0.30 -1.30 90. D(H 20,C 12,C 5,C 6) -179.42 -0.000192 0.57 -178.85 91. D(H 20,C 12,C 5,C 4) 0.41 -0.000096 0.27 0.68 92. D(C 10,C 12,C 5,C 6) 0.42 -0.000163 0.50 0.93 93. D(C 10,C 12,C 5,C 4) -179.75 -0.000067 0.20 -179.54 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.652 %) Internal coordinates : 0.000 s ( 1.974 %) B/P matrices and projection : 0.001 s (56.487 %) Hessian update/contruction : 0.000 s ( 7.776 %) Making the step : 0.000 s (19.823 %) Converting the step to Cartesian: 0.000 s ( 2.538 %) Storing new data : 0.000 s ( 0.685 %) Checking convergence : 0.000 s ( 0.806 %) Final printing : 0.000 s ( 8.219 %) Total time : 0.002 s Time for energy+gradient : 6.099 s Time for complete geometry iter : 6.892 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.253365 0.642053 -0.443677 C -3.791634 -0.625753 -0.225838 O -4.540885 -1.584272 -0.115545 C -2.319151 -0.702319 -0.148542 C -1.482677 0.364050 -0.292532 C -0.028269 0.365503 -0.230610 C 0.670128 1.586799 -0.415910 C 2.065796 1.650968 -0.377385 C 2.810970 0.481376 -0.137159 O 4.159114 0.500643 -0.087229 C 2.125486 -0.749274 0.057748 O 2.941788 -1.855664 0.238145 C 0.736326 -0.809004 -0.001227 H -5.230187 0.543658 -0.446480 H -1.943972 -1.720832 0.035578 H -1.950455 1.345667 -0.478918 H 0.091868 2.505545 -0.598382 H 2.604139 2.599092 -0.520743 H 4.411756 -0.440922 0.060837 H 2.670246 -2.308285 1.059134 H 0.252976 -1.789030 0.130926 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -8.037695 1.213304 -0.838428 1 C 6.0000 0 12.011 -7.165151 -1.182503 -0.426772 2 O 8.0000 0 15.999 -8.581030 -2.993839 -0.218348 3 C 6.0000 0 12.011 -4.382560 -1.327190 -0.280704 4 C 6.0000 0 12.011 -2.801853 0.687954 -0.552805 5 C 6.0000 0 12.011 -0.053421 0.690701 -0.435789 6 C 6.0000 0 12.011 1.266358 2.998616 -0.785955 7 C 6.0000 0 12.011 3.903788 3.119878 -0.713154 8 C 6.0000 0 12.011 5.311963 0.909669 -0.259193 9 O 8.0000 0 15.999 7.859586 0.946078 -0.164839 10 C 6.0000 0 12.011 4.016587 -1.415923 0.109127 11 O 8.0000 0 15.999 5.559175 -3.506696 0.450029 12 C 6.0000 0 12.011 1.391454 -1.528797 -0.002319 13 H 1.0000 0 1.008 -9.883620 1.027365 -0.843724 14 H 1.0000 0 1.008 -3.673574 -3.251902 0.067232 15 H 1.0000 0 1.008 -3.685826 2.542943 -0.905023 16 H 1.0000 0 1.008 0.173606 4.734794 -1.130779 17 H 1.0000 0 1.008 4.921109 4.911573 -0.984062 18 H 1.0000 0 1.008 8.337011 -0.833221 0.114965 19 H 1.0000 0 1.008 5.046034 -4.362027 2.001474 20 H 1.0000 0 1.008 0.478055 -3.380777 0.247414 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.366741317240 0.00000000 0.00000000 O 2 1 0 1.221596708456 122.34592555 0.00000000 C 2 1 3 1.476497470245 113.16379848 179.69105207 C 4 2 1 1.362924387488 124.46918747 359.23765639 C 5 4 2 1.455725839138 127.55094042 180.06724542 C 6 5 4 1.419033911193 119.14508710 179.57665543 C 7 6 5 1.397673398813 121.82804363 180.46703074 C 8 7 6 1.407458021055 119.68554593 359.42054546 O 9 8 7 1.349205765529 121.56596988 180.24121517 C 9 8 7 1.422102770542 119.16395397 0.22532801 O 11 9 8 1.386719215333 115.12029660 177.70026037 C 11 9 8 1.391694366849 120.82892525 0.70957978 H 1 2 3 0.981768699166 104.10023047 1.80910752 H 4 2 1 1.100922304779 113.36512363 179.50041164 H 5 4 2 1.103236064998 116.98659601 0.00000000 H 7 6 5 1.100805871301 118.77823257 0.23990460 H 8 7 6 1.099683813806 121.65691363 180.03806055 H 10 9 8 0.986050478347 104.35544027 181.86244790 H 12 11 9 0.976025157822 108.39986414 126.97168146 H 13 11 9 1.100700528920 118.12882074 178.48047211 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.582766785499 0.00000000 0.00000000 O 2 1 0 2.308483225082 122.34592555 0.00000000 C 2 1 3 2.790175856191 113.16379848 179.69105207 C 4 2 1 2.575553833594 124.46918747 359.23765639 C 5 4 2 2.750923162043 127.55094042 180.06724542 C 6 5 4 2.681585466901 119.14508710 179.57665543 C 7 6 5 2.641219948424 121.82804363 180.46703074 C 8 7 6 2.659710204784 119.68554593 359.42054546 O 9 8 7 2.549629395157 121.56596988 180.24121517 C 9 8 7 2.687384770615 119.16395397 0.22532801 O 11 9 8 2.620519541625 115.12029660 177.70026037 C 11 9 8 2.629921215465 120.82892525 0.70957978 H 1 2 3 1.855273968279 104.10023047 1.80910752 H 4 2 1 2.080441650758 113.36512363 179.50041164 H 5 4 2 2.084814023911 116.98659601 0.00000000 H 7 6 5 2.080221623372 118.77823257 0.23990460 H 8 7 6 2.078101242000 121.65691363 180.03806055 H 10 9 8 1.863365358298 104.35544027 181.86244790 H 12 11 9 1.844420248101 108.39986414 126.97168146 H 13 11 9 2.080022555121 118.12882074 178.48047211 ************************************************************ * 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 ... 21 Number of basis functions ... 222 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 ... 725 # of shells in Aux-J ... 235 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 ... 4224 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 10827 la=0 lb=0: 1252 shell pairs la=1 lb=0: 1538 shell pairs la=1 lb=1: 493 shell pairs la=2 lb=0: 540 shell pairs la=2 lb=1: 337 shell pairs la=2 lb=2: 64 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.18 MB left = 4086.82 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 716.495466193019 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.301e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104062 Total number of batches ... 1636 Average number of points per batch ... 63 Average number of grid points per atom ... 4955 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 28.1 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4613931174935715 0.00e+00 1.02e-03 1.47e-02 2.89e-02 0.700 0.2 2 -647.4628394478588689 -1.45e-03 9.13e-04 1.31e-02 2.12e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -647.4639153919761156 -1.08e-03 6.94e-04 9.45e-03 1.51e-02 0.700 0.2 4 -647.4646638185083702 -7.48e-04 1.68e-03 2.24e-02 1.07e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -647.4664064360188149 -1.74e-03 8.99e-05 9.63e-04 6.61e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -647.4664065048852990 -6.89e-08 1.85e-04 2.94e-03 3.43e-04 0.2 7 -647.4663890835304301 1.74e-05 1.42e-04 2.31e-03 1.08e-03 0.2 8 -647.4664087539274533 -1.97e-05 3.67e-05 3.41e-04 5.78e-05 0.2 9 -647.4664082890112695 4.65e-07 2.57e-05 2.88e-04 1.45e-04 0.2 10 -647.4664088472336516 -5.58e-07 1.11e-05 1.04e-04 1.82e-05 0.2 11 -647.4664087933711016 5.39e-08 7.66e-06 6.95e-05 3.34e-05 0.1 12 -647.4664088575311780 -6.42e-08 2.22e-06 1.68e-05 2.77e-06 0.1 13 -647.4664088596243801 -2.09e-09 1.38e-06 1.18e-05 5.48e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -647.46640885546503 Eh -17618.45669 eV Components: Nuclear Repulsion : 716.49546619301850 Eh 19496.83283 eV Electronic Energy : -1363.96187504848331 Eh -37115.28952 eV One Electron Energy: -2304.50148554126281 Eh -62708.67347 eV Two Electron Energy: 940.53961049277939 Eh 25593.38394 eV Virial components: Potential Energy : -1289.13856067455026 Eh -35079.24363 eV Kinetic Energy : 641.67215181908534 Eh 17460.78694 eV Virial Ratio : 2.00902993377530 DFT components: N(Alpha) : 46.999995419383 electrons N(Beta) : 46.999995419383 electrons N(Total) : 93.999990838766 electrons E(X) : -82.101662103663 Eh E(C) : -3.180276878796 Eh E(XC) : -85.281938982459 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.0932e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1845e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3806e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.6093e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.4776e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.4382e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022661338 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -647.489070193029 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000238067 0.000129367 -0.000029807 2 C : -0.000278286 -0.000061975 -0.000000950 3 O : -0.000202930 -0.000163726 0.000016564 4 C : -0.000280296 -0.000146672 0.000012976 5 C : -0.000198682 0.000089526 -0.000022838 6 C : -0.000077928 0.000105760 -0.000022560 7 C : -0.000021415 0.000379729 -0.000066560 8 C : 0.000175693 0.000357606 -0.000056730 9 C : 0.000292251 0.000062330 -0.000003483 10 O : 0.000403072 0.000057518 0.000002059 11 C : 0.000250224 -0.000208599 0.000046424 12 O : 0.000186127 -0.000357531 0.000068003 13 C : 0.000023771 -0.000243947 0.000038166 14 H : -0.000055937 0.000003451 -0.000002241 15 H : -0.000071550 -0.000091416 0.000011595 16 H : -0.000070856 0.000063428 -0.000013525 17 H : -0.000014761 0.000136155 -0.000024088 18 H : 0.000054415 0.000113250 -0.000017859 19 H : 0.000076054 0.000000969 0.000002746 20 H : 0.000043427 -0.000088117 0.000043823 21 H : 0.000005676 -0.000137107 0.000018285 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 ... 0.0011793529 RMS gradient ... 0.0001485845 MAX gradient ... 0.0004030716 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.002949219 0.001224230 -0.001066386 2 C : -0.006207807 -0.001781250 0.001053972 3 O : 0.001171109 0.000186843 -0.000744233 4 C : 0.000261569 0.000042065 0.000069471 5 C : 0.002737415 0.001192119 -0.000283093 6 C : -0.001439295 -0.000446353 -0.000102187 7 C : 0.000489076 0.001347496 -0.000094446 8 C : -0.001259711 0.001540953 -0.000657974 9 C : 0.001109006 -0.002009689 0.001064453 10 O : 0.000588242 0.002464823 0.000309819 11 C : 0.001509442 0.000019492 0.002447174 12 O : -0.001159646 -0.003158565 -0.002996772 13 C : -0.001113858 -0.000045233 -0.001353404 14 H : -0.000628187 -0.000870386 0.000839430 15 H : 0.000225653 -0.000194531 0.000123324 16 H : 0.000067148 0.000151929 -0.000064455 17 H : 0.000061364 0.000069403 0.000028910 18 H : 0.000181545 0.000180709 0.000014179 19 H : -0.001123331 -0.001262814 -0.000623907 20 H : 0.000659471 0.001906102 0.001841441 21 H : 0.000921577 -0.000557342 0.000194685 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000884202 0.0000577858 -0.0004296189 Norm of the Cartesian gradient ... 0.0115090124 RMS gradient ... 0.0014499993 MAX gradient ... 0.0062078072 ------- TIMINGS ------- Total SCF gradient time .... 0.758 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.055 sec ( 7.3%) RI-J Coulomb gradient .... 0.219 sec ( 28.9%) XC gradient .... 0.442 sec ( 58.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 Number of internal coordinates .... 93 Current Energy .... -647.489070193 Eh Current gradient norm .... 0.011509012 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 .... 0.932815347 Lowest eigenvalues of augmented Hessian: -0.001331821 0.007346406 0.016407267 0.018769313 0.020354603 Length of the computed step .... 0.386308744 The final length of the internal step .... 0.386308744 Converting the step to Cartesian space: Initial RMS(Int)= 0.0400583506 Transforming coordinates: Iter 0: RMS(Cart)= 0.0551567753 RMS(Int)= 0.9192493840 Iter 5: RMS(Cart)= 0.0000339183 RMS(Int)= 0.0000271786 Iter 10: RMS(Cart)= 0.0000000460 RMS(Int)= 0.0000000386 done Storing new coordinates .... done The predicted energy change is .... -0.000765287 Previously predicted energy change .... -0.000825207 Actually observed energy change .... -0.001110891 Ratio of predicted to observed change .... 1.346197170 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0011108909 0.0000050000 NO RMS gradient 0.0008637426 0.0001000000 NO MAX gradient 0.0026375843 0.0003000000 NO RMS step 0.0400583506 0.0020000000 NO MAX step 0.2676268989 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0053 Max(Angles) 1.27 Max(Dihed) 15.33 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3667 -0.000428 0.0053 1.3721 2. B(O 2,C 1) 1.2216 -0.000929 0.0012 1.2228 3. B(C 3,C 1) 1.4765 0.002638 -0.0008 1.4757 4. B(C 4,C 3) 1.3629 0.002502 -0.0053 1.3576 5. B(C 5,C 4) 1.4557 -0.000574 -0.0004 1.4553 6. B(C 6,C 5) 1.4190 0.001367 -0.0033 1.4158 7. B(C 7,C 6) 1.3977 -0.000127 -0.0003 1.3973 8. B(C 8,C 7) 1.4075 0.002120 -0.0036 1.4039 9. B(O 9,C 8) 1.3492 -0.000529 0.0047 1.3539 10. B(C 10,C 8) 1.4221 0.000675 -0.0004 1.4217 11. B(O 11,C 10) 1.3867 0.000552 0.0029 1.3896 12. B(C 12,C 10) 1.3917 0.000677 -0.0030 1.3887 13. B(C 12,C 5) 1.4201 0.000948 -0.0011 1.4190 14. B(H 13,O 0) 0.9818 0.000711 0.0020 0.9838 15. B(H 14,C 3) 1.1009 0.000280 -0.0004 1.1005 16. B(H 15,C 4) 1.1032 0.000116 -0.0007 1.1025 17. B(H 16,C 6) 1.1008 0.000022 -0.0005 1.1003 18. B(H 17,C 7) 1.0997 0.000244 -0.0012 1.0985 19. B(H 18,O 9) 0.9861 0.000820 0.0024 0.9884 20. B(H 19,O 11) 0.9760 0.000481 0.0010 0.9771 21. B(H 20,C 12) 1.1007 0.000114 -0.0011 1.0996 22. A(C 1,O 0,H 13) 104.10 -0.001735 -0.72 103.38 23. A(O 0,C 1,O 2) 122.35 0.001957 -0.60 121.74 24. A(O 2,C 1,C 3) 124.49 0.000297 0.17 124.66 25. A(O 0,C 1,C 3) 113.16 -0.002256 0.43 113.60 26. A(C 4,C 3,H 14) 122.17 -0.000665 0.37 122.54 27. A(C 1,C 3,C 4) 124.47 0.001030 0.10 124.57 28. A(C 1,C 3,H 14) 113.37 -0.000365 -0.48 112.89 29. A(C 3,C 4,C 5) 127.55 0.000445 0.10 127.65 30. A(C 3,C 4,H 15) 116.99 -0.000092 0.05 117.03 31. A(C 5,C 4,H 15) 115.46 -0.000353 -0.15 115.32 32. A(C 6,C 5,C 12) 117.90 0.000032 0.11 118.00 33. A(C 4,C 5,C 6) 119.15 -0.000335 0.03 119.17 34. A(C 4,C 5,C 12) 122.95 0.000303 -0.13 122.82 35. A(C 5,C 6,C 7) 121.83 -0.000200 0.05 121.87 36. A(C 7,C 6,H 16) 119.39 0.000012 0.01 119.40 37. A(C 5,C 6,H 16) 118.78 0.000188 -0.06 118.72 38. A(C 8,C 7,H 17) 118.65 -0.000095 -0.16 118.50 39. A(C 6,C 7,H 17) 121.66 0.000053 0.12 121.78 40. A(C 6,C 7,C 8) 119.69 0.000043 0.03 119.72 41. A(O 9,C 8,C 10) 119.27 0.000179 -0.54 118.73 42. A(C 7,C 8,C 10) 119.16 0.000218 -0.26 118.90 43. A(C 7,C 8,O 9) 121.57 -0.000396 0.81 122.37 44. A(C 8,O 9,H 18) 104.36 -0.002628 -0.61 103.75 45. A(C 8,C 10,C 12) 120.83 -0.000522 0.41 121.24 46. A(C 8,C 10,O 11) 115.12 0.001683 -1.27 113.85 47. A(O 11,C 10,C 12) 123.98 -0.001173 0.83 124.80 48. A(C 10,O 11,H 19) 108.40 -0.002034 -0.11 108.29 49. A(C 10,C 12,H 20) 118.13 -0.001346 0.76 118.89 50. A(C 5,C 12,H 20) 121.29 0.000919 -0.42 120.87 51. A(C 5,C 12,C 10) 120.58 0.000427 -0.34 120.25 52. D(O 2,C 1,O 0,H 13) 1.81 0.000803 0.30 2.11 53. D(C 3,C 1,O 0,H 13) -178.50 0.000449 1.61 -176.89 54. D(H 14,C 3,C 1,O 0) 179.50 0.000032 0.04 179.54 55. D(C 4,C 3,C 1,O 0) -0.76 0.000012 0.01 -0.75 56. D(C 4,C 3,C 1,O 2) 178.92 -0.000345 1.39 180.32 57. D(H 14,C 3,C 1,O 2) -0.82 -0.000326 1.43 0.61 58. D(C 5,C 4,C 3,C 1) -179.93 -0.000034 0.12 -179.82 59. D(H 15,C 4,C 3,H 14) 179.73 -0.000072 0.13 179.86 60. D(C 5,C 4,C 3,H 14) -0.22 -0.000054 0.07 -0.15 61. D(H 15,C 4,C 3,C 1) 0.01 -0.000052 0.18 0.19 62. D(C 12,C 5,C 4,H 15) -179.89 -0.000031 0.23 -179.66 63. D(C 6,C 5,C 4,H 15) -0.37 -0.000014 0.02 -0.35 64. D(C 12,C 5,C 4,C 3) 0.06 -0.000049 0.29 0.35 65. D(C 6,C 5,C 4,C 3) 179.58 -0.000032 0.07 179.65 66. D(C 7,C 6,C 5,C 4) -179.53 0.000121 -0.32 -179.85 67. D(H 16,C 6,C 5,C 12) 179.78 0.000052 -0.25 179.53 68. D(H 16,C 6,C 5,C 4) 0.24 0.000034 -0.04 0.20 69. D(C 7,C 6,C 5,C 12) 0.01 0.000138 -0.52 -0.52 70. D(H 17,C 7,C 6,H 16) 0.27 -0.000012 0.17 0.44 71. D(C 8,C 7,C 6,H 16) 179.65 0.000033 -0.22 179.43 72. D(C 8,C 7,C 6,C 5) -0.58 -0.000054 0.06 -0.52 73. D(H 17,C 7,C 6,C 5) -179.96 -0.000099 0.45 -179.51 74. D(C 10,C 8,C 7,H 17) 179.63 -0.000068 0.13 179.76 75. D(C 10,C 8,C 7,C 6) 0.23 -0.000113 0.51 0.73 76. D(O 9,C 8,C 7,H 17) -0.36 -0.000112 0.55 0.19 77. D(O 9,C 8,C 7,C 6) -179.76 -0.000157 0.92 -178.84 78. D(H 18,O 9,C 8,C 10) 1.88 0.000659 -1.37 0.51 79. D(H 18,O 9,C 8,C 7) -178.14 0.000703 -1.78 -179.92 80. D(C 12,C 10,C 8,C 7) 0.71 0.000196 -0.58 0.13 81. D(O 11,C 10,C 8,O 9) -2.32 -0.000032 -0.80 -3.12 82. D(O 11,C 10,C 8,C 7) 177.70 -0.000075 -0.40 177.30 83. D(C 12,C 10,C 8,O 9) -179.31 0.000239 -0.98 -180.29 84. D(H 19,O 11,C 10,C 12) -56.14 -0.002277 15.33 -40.81 85. D(H 19,O 11,C 10,C 8) 126.97 -0.002023 15.17 142.14 86. D(H 20,C 12,C 10,O 11) 1.77 0.000107 -0.04 1.73 87. D(H 20,C 12,C 10,C 8) 178.48 -0.000098 0.04 178.52 88. D(C 5,C 12,C 10,O 11) -178.01 0.000090 0.03 -177.98 89. D(C 5,C 12,C 10,C 8) -1.30 -0.000115 0.11 -1.19 90. D(H 20,C 12,C 5,C 6) -178.84 -0.000056 0.50 -178.34 91. D(H 20,C 12,C 5,C 4) 0.68 -0.000041 0.29 0.97 92. D(C 10,C 12,C 5,C 6) 0.93 -0.000045 0.43 1.36 93. D(C 10,C 12,C 5,C 4) -179.55 -0.000030 0.22 -179.33 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.464 %) Internal coordinates : 0.000 s ( 0.537 %) B/P matrices and projection : 0.002 s (57.063 %) Hessian update/contruction : 0.000 s (11.003 %) Making the step : 0.001 s (22.469 %) Converting the step to Cartesian: 0.000 s ( 1.927 %) Storing new data : 0.000 s ( 0.586 %) Checking convergence : 0.000 s ( 0.512 %) Final printing : 0.000 s ( 5.392 %) Total time : 0.004 s Time for energy+gradient : 6.261 s Time for complete geometry iter : 6.960 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.255866 0.636952 -0.459139 C -3.779072 -0.627292 -0.220597 O -4.530152 -1.580992 -0.073790 C -2.307266 -0.698008 -0.139633 C -1.475194 0.363158 -0.297043 C -0.021216 0.369637 -0.234873 C 0.672639 1.587483 -0.434541 C 2.067508 1.657869 -0.390106 C 2.814938 0.498176 -0.130462 O 4.166516 0.509145 -0.052689 C 2.129129 -0.731342 0.067075 O 2.970920 -1.820547 0.256757 C 0.743584 -0.801383 0.004808 H -5.232408 0.520778 -0.432043 H -1.937945 -1.715324 0.059754 H -1.942949 1.341519 -0.495882 H 0.091543 2.501390 -0.629081 H 2.603994 2.605080 -0.537575 H 4.398694 -0.433141 0.134744 H 2.568178 -2.406205 0.927153 H 0.254425 -1.776954 0.139353 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -8.042422 1.203666 -0.867648 1 C 6.0000 0 12.011 -7.141410 -1.185410 -0.416868 2 O 8.0000 0 15.999 -8.560746 -2.987642 -0.139443 3 C 6.0000 0 12.011 -4.360101 -1.319044 -0.263868 4 C 6.0000 0 12.011 -2.787713 0.686270 -0.561331 5 C 6.0000 0 12.011 -0.040092 0.698512 -0.443845 6 C 6.0000 0 12.011 1.271103 2.999909 -0.821163 7 C 6.0000 0 12.011 3.907023 3.132918 -0.737193 8 C 6.0000 0 12.011 5.319462 0.941417 -0.246537 9 O 8.0000 0 15.999 7.873574 0.962144 -0.099567 10 C 6.0000 0 12.011 4.023470 -1.382035 0.126754 11 O 8.0000 0 15.999 5.614225 -3.440335 0.485201 12 C 6.0000 0 12.011 1.405170 -1.514395 0.009085 13 H 1.0000 0 1.008 -9.887818 0.984127 -0.816444 14 H 1.0000 0 1.008 -3.662185 -3.241492 0.112919 15 H 1.0000 0 1.008 -3.671642 2.535104 -0.937080 16 H 1.0000 0 1.008 0.172991 4.726943 -1.188791 17 H 1.0000 0 1.008 4.920835 4.922888 -1.015869 18 H 1.0000 0 1.008 8.312327 -0.818518 0.254630 19 H 1.0000 0 1.008 4.853154 -4.547069 1.752065 20 H 1.0000 0 1.008 0.480793 -3.357957 0.263339 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.372060279192 0.00000000 0.00000000 O 2 1 0 1.222790874466 121.74063275 0.00000000 C 2 1 3 1.475726282894 113.59518712 181.02178359 C 4 2 1 1.357643125315 124.57155235 359.25073975 C 5 4 2 1.455321594660 127.65027953 180.18206222 C 6 5 4 1.415786850553 119.17221997 179.65195829 C 7 6 5 1.397350228262 121.87430785 180.14662790 C 8 7 6 1.403906773642 119.71725569 359.47711794 O 9 8 7 1.353858062997 122.37295648 181.15175865 C 9 8 7 1.421643235438 118.89988120 0.72019763 O 11 9 8 1.389589604127 113.86830648 177.27699079 C 11 9 8 1.388710833387 121.24483201 0.12831645 H 1 2 3 0.983801068128 103.37607532 2.09908513 H 4 2 1 1.100492900025 112.88871004 179.54886300 H 5 4 2 1.102506917607 117.03263762 0.18759175 H 7 6 5 1.100338112659 118.72233340 0.19434771 H 8 7 6 1.098532254596 121.78021007 180.47959340 H 10 9 8 0.988403154714 103.74944041 180.08106196 H 12 11 9 0.977050123518 108.28813228 142.15060305 H 13 11 9 1.099599207391 118.88801343 178.52921130 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.592818166904 0.00000000 0.00000000 O 2 1 0 2.310739871799 121.74063275 0.00000000 C 2 1 3 2.788718523300 113.59518712 181.02178359 C 4 2 1 2.565573694447 124.57155235 359.25073975 C 5 4 2 2.750159250689 127.65027953 180.18206222 C 6 5 4 2.675449411552 119.17221997 179.65195829 C 7 6 5 2.640609244587 121.87430785 180.14662790 C 8 7 6 2.652999319741 119.71725569 359.47711794 O 9 8 7 2.558420963265 122.37295648 181.15175865 C 9 8 7 2.686516375120 118.89988120 0.72019763 O 11 9 8 2.625943790345 113.86830648 177.27699079 C 11 9 8 2.624283154311 121.24483201 0.12831645 H 1 2 3 1.859114589021 103.37607532 2.09908513 H 4 2 1 2.079630193372 112.88871004 179.54886300 H 5 4 2 2.083436135031 117.03263762 0.18759175 H 7 6 5 2.079337687641 118.72233340 0.19434771 H 8 7 6 2.075925110465 121.78021007 180.47959340 H 10 9 8 1.867811272312 103.74944041 180.08106196 H 12 11 9 1.846357152563 108.28813228 142.15060305 H 13 11 9 2.077941359045 118.88801343 178.52921130 ************************************************************ * 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 ... 21 Number of basis functions ... 222 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 ... 725 # of shells in Aux-J ... 235 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 ... 4230 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 10832 la=0 lb=0: 1253 shell pairs la=1 lb=0: 1540 shell pairs la=1 lb=1: 495 shell pairs la=2 lb=0: 541 shell pairs la=2 lb=1: 337 shell pairs la=2 lb=2: 64 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.18 MB left = 4086.82 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 716.863967409335 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.280e-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 ... 0.005 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 ... 104044 Total number of batches ... 1636 Average number of points per batch ... 63 Average number of grid points per atom ... 4954 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 28.1 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4570314969101901 0.00e+00 1.33e-03 2.14e-02 4.37e-02 0.700 0.2 2 -647.4600128535447539 -2.98e-03 1.21e-03 1.94e-02 3.18e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -647.4622355437910528 -2.22e-03 9.19e-04 1.42e-02 2.31e-02 0.700 0.2 4 -647.4637826049862497 -1.55e-03 2.24e-03 3.39e-02 1.61e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -647.4673828654925956 -3.60e-03 9.44e-05 8.87e-04 5.60e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -647.4673849858739914 -2.12e-06 1.09e-04 1.02e-03 1.24e-04 0.2 7 -647.4673823487499931 2.64e-06 7.13e-05 6.15e-04 2.66e-04 0.1 8 -647.4673863084618688 -3.96e-06 4.42e-05 5.58e-04 7.68e-05 0.1 9 -647.4673855063748533 8.02e-07 3.19e-05 4.16e-04 1.66e-04 0.1 10 -647.4673864610080045 -9.55e-07 1.30e-05 1.33e-04 2.37e-05 0.1 11 -647.4673864015275058 5.95e-08 8.73e-06 1.15e-04 5.90e-05 0.1 12 -647.4673864685047420 -6.70e-08 4.69e-06 3.76e-05 6.47e-06 0.1 13 -647.4673864662423739 2.26e-09 2.88e-06 3.18e-05 1.17e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -647.46738646990673 Eh -17618.48329 eV Components: Nuclear Repulsion : 716.86396740933549 Eh 19506.86026 eV Electronic Energy : -1364.33135387924222 Eh -37125.34356 eV One Electron Energy: -2305.19433080239696 Eh -62727.52675 eV Two Electron Energy: 940.86297692315486 Eh 25602.18319 eV Virial components: Potential Energy : -1289.14837803178739 Eh -35079.51077 eV Kinetic Energy : 641.68099156188066 Eh 17461.02748 eV Virial Ratio : 2.00901755698566 DFT components: N(Alpha) : 46.999998931709 electrons N(Beta) : 46.999998931709 electrons N(Total) : 93.999997863418 electrons E(X) : -82.102874371662 Eh E(C) : -3.180543545018 Eh E(XC) : -85.283417916680 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.2624e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1840e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.8819e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.5987e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1720e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7077e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022684284 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -647.490070754276 ------------------------- -------------------- ************************************************************ * 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 O : -0.000240525 0.000128318 -0.000033047 2 C : -0.000279184 -0.000062309 -0.000000416 3 O : -0.000203067 -0.000163361 0.000020973 4 C : -0.000279909 -0.000147204 0.000014614 5 C : -0.000198349 0.000088325 -0.000024821 6 C : -0.000077833 0.000105503 -0.000024496 7 C : -0.000021184 0.000378273 -0.000072169 8 C : 0.000174627 0.000357549 -0.000060258 9 C : 0.000292884 0.000063934 -0.000001300 10 O : 0.000400838 0.000054647 0.000009891 11 C : 0.000251390 -0.000205017 0.000048261 12 O : 0.000193608 -0.000350830 0.000065892 13 C : 0.000023854 -0.000243771 0.000039653 14 H : -0.000054320 0.000002949 -0.000001826 15 H : -0.000072163 -0.000091086 0.000013050 16 H : -0.000070940 0.000063276 -0.000014497 17 H : -0.000015050 0.000135995 -0.000026048 18 H : 0.000054229 0.000113714 -0.000018971 19 H : 0.000076204 0.000001120 0.000004018 20 H : 0.000040490 -0.000093882 0.000042264 21 H : 0.000004398 -0.000136142 0.000019231 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 ... 0.0011782416 RMS gradient ... 0.0001484445 MAX gradient ... 0.0004008381 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.002060803 0.004626819 -0.001317642 2 C : -0.001966525 -0.004261805 -0.001412074 3 O : -0.000902849 -0.000113289 0.000319352 4 C : 0.004377439 0.004160422 0.000688421 5 C : -0.000335144 -0.002783615 0.000373547 6 C : -0.000165169 -0.000121912 0.000190354 7 C : 0.001064346 -0.000321028 0.000109254 8 C : -0.002655881 0.000346342 -0.000810798 9 C : -0.001773940 -0.000688374 0.000084997 10 O : 0.004287089 0.003734425 0.000502832 11 C : -0.004361965 0.004590887 0.002399536 12 O : 0.004984568 -0.004435628 -0.004184412 13 C : -0.000564993 0.000171486 -0.001426026 14 H : -0.002192773 -0.001573262 0.001321830 15 H : -0.000395923 -0.000023090 0.000041693 16 H : 0.000408145 -0.000269504 0.000128325 17 H : 0.000101774 -0.000216595 0.000070952 18 H : 0.000130374 -0.000708978 0.000188318 19 H : -0.001942299 -0.003625659 -0.000055486 20 H : -0.000996721 0.001070906 0.002895223 21 H : 0.000839647 0.000441452 -0.000108196 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000872104 0.0000884502 -0.0003462503 Norm of the Cartesian gradient ... 0.0170688036 RMS gradient ... 0.0021504671 MAX gradient ... 0.0049845675 ------- TIMINGS ------- Total SCF gradient time .... 0.666 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.023 sec ( 3.5%) RI-J Coulomb gradient .... 0.159 sec ( 23.8%) XC gradient .... 0.453 sec ( 68.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 Number of internal coordinates .... 93 Current Energy .... -647.490070754 Eh Current gradient norm .... 0.017068804 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 .... 0.888496609 Lowest eigenvalues of augmented Hessian: -0.001530822 0.003951196 0.016408096 0.018770364 0.021849587 Length of the computed step .... 0.516471506 The final length of the internal step .... 0.440444393 Converting the step to Cartesian space: Initial RMS(Int)= 0.0456719560 Transforming coordinates: Iter 0: RMS(Cart)= 0.0648273243 RMS(Int)= 1.5913301315 Iter 5: RMS(Cart)= 0.0000623758 RMS(Int)= 0.0000493739 Iter 10: RMS(Cart)= 0.0000001423 RMS(Int)= 0.0000001170 done Storing new coordinates .... done The predicted energy change is .... 0.067164117 Previously predicted energy change .... -0.000765287 Actually observed energy change .... -0.001000561 Ratio of predicted to observed change .... 1.307432171 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0010005612 0.0000050000 NO RMS gradient 0.0013044347 0.0001000000 NO MAX gradient 0.0051552770 0.0003000000 NO RMS step 0.0456719560 0.0020000000 NO MAX step 0.3000000000 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0041 Max(Angles) 1.10 Max(Dihed) 17.19 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3721 0.002852 0.0032 1.3753 2. B(O 2,C 1) 1.2228 0.000683 0.0015 1.2243 3. B(C 3,C 1) 1.4757 0.002988 -0.0039 1.4718 4. B(C 4,C 3) 1.3576 -0.002831 -0.0040 1.3536 5. B(C 5,C 4) 1.4553 -0.001059 0.0005 1.4558 6. B(C 6,C 5) 1.4158 -0.000339 -0.0035 1.4123 7. B(C 7,C 6) 1.3974 -0.001286 0.0006 1.3979 8. B(C 8,C 7) 1.4039 0.000263 -0.0041 1.3998 9. B(O 9,C 8) 1.3539 0.002367 0.0035 1.3573 10. B(C 10,C 8) 1.4216 -0.001325 0.0004 1.4220 11. B(O 11,C 10) 1.3896 0.004875 -0.0023 1.3873 12. B(C 12,C 10) 1.3887 -0.000974 -0.0023 1.3864 13. B(C 12,C 5) 1.4190 -0.001044 -0.0006 1.4184 14. B(H 13,O 0) 0.9838 0.002400 0.0003 0.9841 15. B(H 14,C 3) 1.1005 -0.000102 -0.0005 1.0999 16. B(H 15,C 4) 1.1025 -0.000436 -0.0005 1.1020 17. B(H 16,C 6) 1.1003 -0.000245 -0.0003 1.1001 18. B(H 17,C 7) 1.0985 -0.000572 -0.0008 1.0978 19. B(H 18,O 9) 0.9884 0.002986 -0.0006 0.9878 20. B(H 19,O 11) 0.9771 0.001755 -0.0002 0.9768 21. B(H 20,C 12) 1.0996 -0.000779 -0.0004 1.0992 22. A(C 1,O 0,H 13) 103.38 -0.002821 -0.15 103.23 23. A(O 0,C 1,O 2) 121.74 -0.000576 -0.61 121.13 24. A(O 2,C 1,C 3) 124.66 0.000785 0.04 124.69 25. A(O 0,C 1,C 3) 113.60 -0.000228 0.56 114.15 26. A(C 4,C 3,H 14) 122.54 -0.000342 0.40 122.93 27. A(C 1,C 3,C 4) 124.57 0.001474 -0.13 124.45 28. A(C 1,C 3,H 14) 112.89 -0.001132 -0.27 112.62 29. A(C 3,C 4,C 5) 127.65 0.000581 -0.01 127.64 30. A(C 3,C 4,H 15) 117.03 -0.000032 0.05 117.08 31. A(C 5,C 4,H 15) 115.32 -0.000549 -0.03 115.28 32. A(C 6,C 5,C 12) 118.00 -0.000033 0.10 118.11 33. A(C 4,C 5,C 6) 119.17 -0.000170 0.06 119.23 34. A(C 4,C 5,C 12) 122.82 0.000202 -0.17 122.65 35. A(C 5,C 6,C 7) 121.87 0.000138 0.02 121.89 36. A(C 7,C 6,H 16) 119.40 -0.000034 0.02 119.43 37. A(C 5,C 6,H 16) 118.72 -0.000104 -0.04 118.68 38. A(C 8,C 7,H 17) 118.50 -0.000441 -0.09 118.41 39. A(C 6,C 7,H 17) 121.78 0.000536 0.02 121.80 40. A(C 6,C 7,C 8) 119.72 -0.000096 0.06 119.78 41. A(O 9,C 8,C 10) 118.73 -0.002319 -0.20 118.53 42. A(C 7,C 8,C 10) 118.90 -0.000426 -0.22 118.68 43. A(C 7,C 8,O 9) 122.37 0.002744 0.42 122.79 44. A(C 8,O 9,H 18) 103.75 -0.005155 0.45 104.20 45. A(C 8,C 10,C 12) 121.24 0.000620 0.32 121.57 46. A(C 8,C 10,O 11) 113.87 -0.001102 -1.10 112.77 47. A(O 11,C 10,C 12) 124.82 0.000463 0.80 125.62 48. A(C 10,O 11,H 19) 108.29 -0.003111 0.51 108.80 49. A(C 10,C 12,H 20) 118.89 -0.000465 0.85 119.74 50. A(C 5,C 12,H 20) 120.87 0.000673 -0.57 120.30 51. A(C 5,C 12,C 10) 120.24 -0.000208 -0.29 119.96 52. D(O 2,C 1,O 0,H 13) 2.10 0.000342 1.09 3.19 53. D(C 3,C 1,O 0,H 13) -176.88 0.001448 -2.38 -179.26 54. D(H 14,C 3,C 1,O 0) 179.55 -0.000632 2.66 182.20 55. D(C 4,C 3,C 1,O 0) -0.75 -0.000735 2.83 2.08 56. D(C 4,C 3,C 1,O 2) -179.69 0.000425 -0.86 -180.55 57. D(H 14,C 3,C 1,O 2) 0.61 0.000528 -1.03 -0.43 58. D(C 5,C 4,C 3,C 1) -179.82 0.000140 -0.16 -179.98 59. D(H 15,C 4,C 3,H 14) 179.86 -0.000023 0.18 180.04 60. D(C 5,C 4,C 3,H 14) -0.14 0.000026 0.02 -0.13 61. D(H 15,C 4,C 3,C 1) 0.19 0.000091 0.01 0.19 62. D(C 12,C 5,C 4,H 15) -179.66 0.000029 0.18 -179.47 63. D(C 6,C 5,C 4,H 15) -0.35 -0.000069 0.25 -0.11 64. D(C 12,C 5,C 4,C 3) 0.35 -0.000019 0.35 0.70 65. D(C 6,C 5,C 4,C 3) 179.65 -0.000117 0.41 180.06 66. D(C 7,C 6,C 5,C 4) -179.85 0.000105 -0.52 -180.37 67. D(H 16,C 6,C 5,C 12) 179.53 -0.000031 -0.13 179.40 68. D(H 16,C 6,C 5,C 4) 0.19 0.000060 -0.18 0.01 69. D(C 7,C 6,C 5,C 12) -0.52 0.000013 -0.47 -0.98 70. D(H 17,C 7,C 6,H 16) 0.43 0.000053 0.07 0.50 71. D(C 8,C 7,C 6,H 16) 179.43 -0.000066 -0.08 179.35 72. D(C 8,C 7,C 6,C 5) -0.52 -0.000111 0.26 -0.27 73. D(H 17,C 7,C 6,C 5) -179.52 0.000008 0.40 -179.12 74. D(C 10,C 8,C 7,H 17) 179.75 -0.000066 0.23 179.98 75. D(C 10,C 8,C 7,C 6) 0.72 0.000040 0.36 1.08 76. D(O 9,C 8,C 7,H 17) 0.18 0.000037 0.47 0.65 77. D(O 9,C 8,C 7,C 6) -178.85 0.000142 0.60 -178.25 78. D(H 18,O 9,C 8,C 10) 0.51 0.000588 -2.27 -1.76 79. D(H 18,O 9,C 8,C 7) -179.92 0.000493 -2.51 -182.43 80. D(C 12,C 10,C 8,C 7) 0.13 0.000131 -0.78 -0.65 81. D(O 11,C 10,C 8,O 9) -3.14 -0.000341 0.05 -3.09 82. D(O 11,C 10,C 8,C 7) 177.28 -0.000265 0.27 177.55 83. D(C 12,C 10,C 8,O 9) 179.71 0.000055 -0.99 178.72 84. D(H 19,O 11,C 10,C 12) -40.82 -0.002090 17.19 -23.63 85. D(H 19,O 11,C 10,C 8) 142.15 -0.001680 17.19 159.34 86. D(H 20,C 12,C 10,O 11) 1.71 0.000268 -0.57 1.14 87. D(H 20,C 12,C 10,C 8) 178.53 -0.000218 0.47 179.00 88. D(C 5,C 12,C 10,O 11) -178.01 0.000256 -0.46 -178.47 89. D(C 5,C 12,C 10,C 8) -1.19 -0.000230 0.58 -0.60 90. D(H 20,C 12,C 5,C 6) -178.35 0.000144 0.15 -178.20 91. D(H 20,C 12,C 5,C 4) 0.96 0.000046 0.20 1.16 92. D(C 10,C 12,C 5,C 6) 1.36 0.000153 0.03 1.39 93. D(C 10,C 12,C 5,C 4) -179.33 0.000055 0.09 -179.24 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.074 %) Internal coordinates : 0.000 s ( 1.074 %) B/P matrices and projection : 0.002 s (51.565 %) Hessian update/contruction : 0.000 s ( 9.546 %) Making the step : 0.001 s (21.762 %) Converting the step to Cartesian: 0.000 s ( 3.284 %) Storing new data : 0.000 s ( 0.952 %) Checking convergence : 0.000 s ( 0.829 %) Final printing : 0.000 s ( 9.791 %) Total time : 0.003 s Time for energy+gradient : 5.583 s Time for complete geometry iter : 6.072 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.255566 0.626403 -0.498242 C -3.767983 -0.619820 -0.181054 O -4.520222 -1.573640 -0.028441 C -2.299702 -0.691082 -0.107790 C -1.471994 0.364758 -0.287648 C -0.017264 0.373712 -0.231485 C 0.673796 1.586307 -0.447098 C 2.068943 1.659865 -0.398999 C 2.816748 0.508806 -0.124763 O 4.170757 0.517080 -0.030052 C 2.129327 -0.719540 0.077226 O 2.989129 -1.788599 0.283141 C 0.746132 -0.795054 0.019615 H -5.230804 0.494959 -0.491816 H -1.935730 -1.706107 0.109285 H -1.940808 1.339254 -0.499747 H 0.091339 2.496611 -0.652636 H 2.604073 2.605854 -0.553350 H 4.402734 -0.413466 0.206554 H 2.500591 -2.502679 0.736588 H 0.246500 -1.763622 0.162903 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -8.041855 1.183729 -0.941541 1 C 6.0000 0 12.011 -7.120455 -1.171290 -0.342142 2 O 8.0000 0 15.999 -8.541981 -2.973749 -0.053745 3 C 6.0000 0 12.011 -4.345807 -1.305955 -0.203694 4 C 6.0000 0 12.011 -2.781665 0.689292 -0.543577 5 C 6.0000 0 12.011 -0.032625 0.706214 -0.437443 6 C 6.0000 0 12.011 1.273289 2.997686 -0.844893 7 C 6.0000 0 12.011 3.909736 3.136691 -0.753999 8 C 6.0000 0 12.011 5.322882 0.961504 -0.235768 9 O 8.0000 0 15.999 7.881589 0.977140 -0.056790 10 C 6.0000 0 12.011 4.023845 -1.359733 0.145936 11 O 8.0000 0 15.999 5.648635 -3.379963 0.535060 12 C 6.0000 0 12.011 1.409986 -1.502435 0.037067 13 H 1.0000 0 1.008 -9.884786 0.935337 -0.929397 14 H 1.0000 0 1.008 -3.657999 -3.224076 0.206519 15 H 1.0000 0 1.008 -3.667595 2.530823 -0.944385 16 H 1.0000 0 1.008 0.172606 4.717911 -1.233303 17 H 1.0000 0 1.008 4.920985 4.924351 -1.045679 18 H 1.0000 0 1.008 8.319962 -0.781338 0.390331 19 H 1.0000 0 1.008 4.725433 -4.729378 1.391950 20 H 1.0000 0 1.008 0.465818 -3.332762 0.307843 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375287614700 0.00000000 0.00000000 O 2 1 0 1.224307055161 121.12283662 0.00000000 C 2 1 3 1.471833251660 114.14389981 177.49793814 C 4 2 1 1.353605260077 124.44592242 2.06485455 C 5 4 2 1.455840472653 127.63936869 180.01803345 C 6 5 4 1.412246380800 119.23230667 180.05874095 C 7 6 5 1.397912925177 121.89023135 179.65648032 C 8 7 6 1.399769637848 119.77847578 359.71836582 O 9 8 7 1.357343063604 122.79121816 181.71200595 C 9 8 7 1.422033470428 118.67836960 1.03768751 O 11 9 8 1.387280976928 112.77627358 177.41721001 C 11 9 8 1.386452236357 121.56168557 359.43905919 H 1 2 3 0.984076702164 103.22679946 3.21486556 H 4 2 1 1.099943253111 112.61923431 182.19413223 H 5 4 2 1.102005024713 117.07800307 0.19112135 H 7 6 5 1.100070091648 118.68204423 0.00000000 H 8 7 6 1.097763104805 121.80404069 180.84399232 H 10 9 8 0.987782041316 104.19605341 177.57234270 H 12 11 9 0.976828049566 108.80031533 158.91434655 H 13 11 9 1.099221229124 119.73838131 178.92886386 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.598916947157 0.00000000 0.00000000 O 2 1 0 2.313605038082 121.12283662 0.00000000 C 2 1 3 2.781361760436 114.14389981 177.49793814 C 4 2 1 2.557943234980 124.44592242 2.06485455 C 5 4 2 2.751139787993 127.63936869 180.01803345 C 6 5 4 2.668758893334 119.23230667 180.05874095 C 7 6 5 2.641672587653 121.89023135 179.65648032 C 8 7 6 2.645181266112 119.77847578 359.71836582 O 9 8 7 2.565006659989 122.79121816 181.71200595 C 9 8 7 2.687253812379 118.67836960 1.03768751 O 11 9 8 2.621581117192 112.77627358 177.41721001 C 11 9 8 2.620015024477 121.56168557 359.43905919 H 1 2 3 1.859635461862 103.22679946 3.21486556 H 4 2 1 2.078591511233 112.61923431 182.19413223 H 5 4 2 2.082487694912 117.07800307 0.19112135 H 7 6 5 2.078831201333 118.68204423 0.00000000 H 8 7 6 2.074471628005 121.80404069 180.84399232 H 10 9 8 1.866637538092 104.19605341 177.57234270 H 12 11 9 1.845937493612 108.80031533 158.91434655 H 13 11 9 2.077227083636 119.73838131 178.92886386 ************************************************************ * 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 ... 21 Number of basis functions ... 222 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 ... 725 # of shells in Aux-J ... 235 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 ... 4231 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 10845 la=0 lb=0: 1256 shell pairs la=1 lb=0: 1538 shell pairs la=1 lb=1: 495 shell pairs la=2 lb=0: 541 shell pairs la=2 lb=1: 337 shell pairs la=2 lb=2: 64 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.19 MB left = 4086.81 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.425430174623 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.262e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104031 Total number of batches ... 1636 Average number of points per batch ... 63 Average number of grid points per atom ... 4954 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 28.1 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: 12.2 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 -647.4550066744296828 0.00e+00 1.49e-03 3.02e-02 6.17e-02 0.700 0.2 2 -647.4587695175690669 -3.76e-03 1.34e-03 2.71e-02 4.45e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -647.4615824263711374 -2.81e-03 1.02e-03 1.98e-02 3.19e-02 0.700 0.2 4 -647.4635434463735919 -1.96e-03 2.47e-03 4.72e-02 2.23e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -647.4681087974589673 -4.57e-03 1.05e-04 1.13e-03 6.82e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -647.4681120557492022 -3.26e-06 1.28e-04 1.17e-03 1.76e-04 0.1 7 -647.4681096300888612 2.43e-06 7.72e-05 8.83e-04 3.04e-04 0.1 8 -647.4681141152528880 -4.49e-06 4.67e-05 4.88e-04 9.65e-05 0.1 9 -647.4681134310307016 6.84e-07 3.02e-05 3.44e-04 2.29e-04 0.1 10 -647.4681142829662122 -8.52e-07 1.71e-05 1.53e-04 2.02e-05 0.1 11 -647.4681142171492638 6.58e-08 1.02e-05 1.03e-04 4.20e-05 0.1 12 -647.4681143024109815 -8.53e-08 7.06e-06 6.55e-05 1.19e-05 0.2 13 -647.4681142907380718 1.17e-08 4.25e-06 4.51e-05 1.96e-05 0.2 14 -647.4681143035667219 -1.28e-08 2.07e-06 1.66e-05 2.70e-06 0.2 15 -647.4681143038218352 -2.55e-10 1.15e-06 9.15e-06 3.88e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -647.46811430487571 Eh -17618.50310 eV Components: Nuclear Repulsion : 717.42543017462265 Eh 19522.13844 eV Electronic Energy : -1364.89354447949836 Eh -37140.64154 eV One Electron Energy: -2306.29240993763869 Eh -62757.40700 eV Two Electron Energy: 941.39886545814022 Eh 25616.76546 eV Virial components: Potential Energy : -1289.16886707987715 Eh -35080.06831 eV Kinetic Energy : 641.70075277500155 Eh 17461.56521 eV Virial Ratio : 2.00898761845757 DFT components: N(Alpha) : 46.999994730665 electrons N(Beta) : 46.999994730665 electrons N(Total) : 93.999989461331 electrons E(X) : -82.108308508823 Eh E(C) : -3.180983389249 Eh E(XC) : -85.289291898071 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.5511e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.1528e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1466e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.8228e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.8835e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.4744e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022709725 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -647.490824029389 ------------------------- -------------------- ************************************************************ * 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 O : -0.000241624 0.000126560 -0.000040605 2 C : -0.000280351 -0.000061939 0.000002320 3 O : -0.000203415 -0.000163047 0.000025095 4 C : -0.000279957 -0.000146919 0.000020539 5 C : -0.000198480 0.000088073 -0.000023876 6 C : -0.000077088 0.000105527 -0.000025850 7 C : -0.000020626 0.000377050 -0.000077916 8 C : 0.000174030 0.000356847 -0.000064299 9 C : 0.000293144 0.000064472 0.000000087 10 O : 0.000399396 0.000054259 0.000015123 11 C : 0.000251806 -0.000202511 0.000049031 12 O : 0.000200965 -0.000344274 0.000066965 13 C : 0.000024155 -0.000243823 0.000041783 14 H : -0.000053720 0.000002498 -0.000002783 15 H : -0.000072990 -0.000090557 0.000015833 16 H : -0.000071181 0.000063163 -0.000015187 17 H : -0.000015181 0.000135818 -0.000028064 18 H : 0.000054225 0.000113873 -0.000020201 19 H : 0.000076405 0.000000618 0.000005052 20 H : 0.000037445 -0.000100857 0.000035865 21 H : 0.000003039 -0.000134832 0.000021088 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 ... 0.0011778082 RMS gradient ... 0.0001483899 MAX gradient ... 0.0003993964 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.000092765 0.005065160 -0.004057294 2 C : 0.003774335 -0.002642064 0.006989507 3 O : -0.002461635 -0.000992775 -0.002492380 4 C : 0.006368118 0.005908975 -0.002098055 5 C : -0.003771072 -0.005771212 0.000752393 6 C : 0.001494842 0.000413601 0.000776878 7 C : 0.001124379 -0.002136101 0.000346624 8 C : -0.002859587 -0.001338658 -0.000533642 9 C : -0.003750931 0.000952444 -0.001102360 10 O : 0.006363356 0.002785594 0.000253532 11 C : -0.008871166 0.007112162 0.001301225 12 O : 0.008547659 -0.003176277 -0.003184288 13 C : 0.000175162 0.000345037 -0.001038541 14 H : -0.002608003 -0.001469250 0.000985954 15 H : -0.000876208 0.000112947 -0.000267793 16 H : 0.000568758 -0.000555521 0.000187394 17 H : 0.000045958 -0.000412466 0.000092512 18 H : 0.000058621 -0.001293916 0.000322377 19 H : -0.001691684 -0.004021893 0.001111378 20 H : -0.001731101 -0.000059130 0.002109443 21 H : 0.000192965 0.001173343 -0.000454865 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000837122 0.0000481455 -0.0003777332 Norm of the Cartesian gradient ... 0.0246048013 RMS gradient ... 0.0030999136 MAX gradient ... 0.0088711660 ------- TIMINGS ------- Total SCF gradient time .... 0.800 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.041 sec ( 5.2%) RI-J Coulomb gradient .... 0.179 sec ( 22.4%) XC gradient .... 0.542 sec ( 67.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 Number of internal coordinates .... 93 Current Energy .... -647.490824029 Eh Current gradient norm .... 0.024604801 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 .... 0.943530309 Lowest eigenvalues of augmented Hessian: -0.001307890 0.003302348 0.016405817 0.018779712 0.022003275 Length of the computed step .... 0.351113485 The final length of the internal step .... 0.351113485 Converting the step to Cartesian space: Initial RMS(Int)= 0.0364087724 Transforming coordinates: Iter 0: RMS(Cart)= 0.0454865987 RMS(Int)= 1.1260377182 Iter 5: RMS(Cart)= 0.0000151182 RMS(Int)= 0.0000119219 done Storing new coordinates .... done The predicted energy change is .... -0.000734564 Previously predicted energy change .... 0.067164117 Actually observed energy change .... -0.000753275 Ratio of predicted to observed change .... 0.011215440 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007532751 0.0000050000 NO RMS gradient 0.0019585642 0.0001000000 NO MAX gradient 0.0072874746 0.0003000000 NO RMS step 0.0364087724 0.0020000000 NO MAX step 0.2465158345 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0070 Max(Angles) 1.30 Max(Dihed) 14.12 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,O 0) 1.3753 0.004917 -0.0012 1.3741 2. B(O 2,C 1) 1.2243 0.001978 0.0009 1.2252 3. B(C 3,C 1) 1.4718 0.001310 -0.0043 1.4676 4. B(C 4,C 3) 1.3536 -0.007287 0.0003 1.3539 5. B(C 5,C 4) 1.4558 -0.000900 0.0010 1.4568 6. B(C 6,C 5) 1.4122 -0.002109 -0.0016 1.4106 7. B(C 7,C 6) 1.3979 -0.001740 0.0013 1.3992 8. B(C 8,C 7) 1.3998 -0.001993 -0.0020 1.3977 9. B(O 9,C 8) 1.3573 0.004748 -0.0003 1.3570 10. B(C 10,C 8) 1.4220 -0.003007 0.0017 1.4237 11. B(O 11,C 10) 1.3873 0.006557 -0.0070 1.3803 12. B(C 12,C 10) 1.3865 -0.002118 -0.0002 1.3863 13. B(C 12,C 5) 1.4184 -0.002826 0.0007 1.4191 14. B(H 13,O 0) 0.9841 0.002788 -0.0017 0.9824 15. B(H 14,C 3) 1.0999 -0.000445 -0.0003 1.0996 16. B(H 15,C 4) 1.1020 -0.000770 0.0000 1.1020 17. B(H 16,C 6) 1.1001 -0.000382 0.0001 1.1001 18. B(H 17,C 7) 1.0978 -0.001131 0.0001 1.0979 19. B(H 18,O 9) 0.9878 0.003654 -0.0035 0.9843 20. B(H 19,O 11) 0.9768 0.001886 -0.0012 0.9756 21. B(H 20,C 12) 1.0992 -0.001182 0.0005 1.0997 22. A(C 1,O 0,H 13) 103.23 -0.002438 0.49 103.72 23. A(O 0,C 1,O 2) 121.12 -0.003183 -0.20 120.92 24. A(O 2,C 1,C 3) 124.68 0.000884 -0.13 124.55 25. A(O 0,C 1,C 3) 114.14 0.002185 0.29 114.44 26. A(C 4,C 3,H 14) 122.93 0.000246 0.18 123.12 27. A(C 1,C 3,C 4) 124.45 0.001130 -0.28 124.17 28. A(C 1,C 3,H 14) 112.62 -0.001375 0.10 112.71 29. A(C 3,C 4,C 5) 127.64 0.000342 -0.10 127.53 30. A(C 3,C 4,H 15) 117.08 0.000108 0.01 117.09 31. A(C 5,C 4,H 15) 115.28 -0.000450 0.09 115.38 32. A(C 6,C 5,C 12) 118.11 -0.000151 0.06 118.17 33. A(C 4,C 5,C 6) 119.23 0.000170 0.04 119.28 34. A(C 4,C 5,C 12) 122.65 -0.000021 -0.11 122.55 35. A(C 5,C 6,C 7) 121.89 0.000547 -0.06 121.83 36. A(C 7,C 6,H 16) 119.43 -0.000080 0.03 119.46 37. A(C 5,C 6,H 16) 118.68 -0.000467 0.03 118.71 38. A(C 8,C 7,H 17) 118.41 -0.000663 0.05 118.46 39. A(C 6,C 7,H 17) 121.80 0.000786 -0.11 121.69 40. A(C 6,C 7,C 8) 119.78 -0.000128 0.06 119.84 41. A(O 9,C 8,C 10) 118.53 -0.003650 0.31 118.84 42. A(C 7,C 8,C 10) 118.68 -0.001245 -0.01 118.67 43. A(C 7,C 8,O 9) 122.79 0.004892 -0.31 122.48 44. A(C 8,O 9,H 18) 104.20 -0.004872 1.30 105.50 45. A(C 8,C 10,C 12) 121.56 0.001972 -0.04 121.53 46. A(C 8,C 10,O 11) 112.78 -0.004450 -0.17 112.61 47. A(O 11,C 10,C 12) 125.63 0.002461 0.24 125.87 48. A(C 10,O 11,H 19) 108.80 -0.002579 0.88 109.68 49. A(C 10,C 12,H 20) 119.74 0.000919 0.44 120.18 50. A(C 5,C 12,H 20) 120.30 0.000084 -0.41 119.89 51. A(C 5,C 12,C 10) 119.96 -0.001003 -0.03 119.93 52. D(O 2,C 1,O 0,H 13) 3.21 0.001965 -3.63 -0.41 53. D(C 3,C 1,O 0,H 13) -179.29 -0.000746 0.39 -178.90 54. D(H 14,C 3,C 1,O 0) -177.81 0.001571 -1.84 -179.64 55. D(C 4,C 3,C 1,O 0) 2.06 0.001494 -1.61 0.45 56. D(C 4,C 3,C 1,O 2) 179.46 -0.001444 2.65 182.11 57. D(H 14,C 3,C 1,O 2) -0.41 -0.001367 2.43 2.02 58. D(C 5,C 4,C 3,C 1) -179.98 -0.000041 -0.07 -180.05 59. D(H 15,C 4,C 3,H 14) -179.95 -0.000047 0.17 -179.78 60. D(C 5,C 4,C 3,H 14) -0.12 -0.000127 0.17 0.05 61. D(H 15,C 4,C 3,C 1) 0.19 0.000039 -0.07 0.12 62. D(C 12,C 5,C 4,H 15) -179.47 0.000051 0.02 -179.44 63. D(C 6,C 5,C 4,H 15) -0.11 -0.000155 0.44 0.33 64. D(C 12,C 5,C 4,C 3) 0.70 0.000129 0.02 0.72 65. D(C 6,C 5,C 4,C 3) -179.94 -0.000077 0.44 -179.50 66. D(C 7,C 6,C 5,C 4) 179.66 0.000031 -0.39 179.27 67. D(H 16,C 6,C 5,C 12) 179.40 -0.000120 0.12 179.52 68. D(H 16,C 6,C 5,C 4) 0.01 0.000075 -0.27 -0.26 69. D(C 7,C 6,C 5,C 12) -0.96 -0.000165 0.00 -0.96 70. D(H 17,C 7,C 6,H 16) 0.49 0.000128 -0.15 0.34 71. D(C 8,C 7,C 6,H 16) 179.36 -0.000183 0.21 179.57 72. D(C 8,C 7,C 6,C 5) -0.28 -0.000137 0.33 0.05 73. D(H 17,C 7,C 6,C 5) -179.16 0.000175 -0.03 -179.18 74. D(C 10,C 8,C 7,H 17) 179.95 -0.000059 0.20 180.15 75. D(C 10,C 8,C 7,C 6) 1.04 0.000226 -0.15 0.88 76. D(O 9,C 8,C 7,H 17) 0.62 0.000249 -0.01 0.62 77. D(O 9,C 8,C 7,C 6) -178.29 0.000534 -0.36 -178.65 78. D(H 18,O 9,C 8,C 10) -1.75 -0.000103 -1.07 -2.82 79. D(H 18,O 9,C 8,C 7) 177.57 -0.000395 -0.85 176.72 80. D(C 12,C 10,C 8,C 7) -0.56 -0.000045 -0.38 -0.94 81. D(O 11,C 10,C 8,O 9) -3.23 -0.000741 1.31 -1.92 82. D(O 11,C 10,C 8,C 7) 177.42 -0.000504 1.09 178.51 83. D(C 12,C 10,C 8,O 9) 178.79 -0.000282 -0.16 178.64 84. D(H 19,O 11,C 10,C 12) -23.21 -0.001469 14.12 -9.08 85. D(H 19,O 11,C 10,C 8) 158.91 -0.000967 12.61 171.53 86. D(H 20,C 12,C 10,O 11) 1.22 0.000379 -0.87 0.35 87. D(H 20,C 12,C 10,C 8) 178.93 -0.000288 0.70 179.63 88. D(C 5,C 12,C 10,O 11) -178.40 0.000422 -0.83 -179.23 89. D(C 5,C 12,C 10,C 8) -0.69 -0.000244 0.74 0.05 90. D(H 20,C 12,C 5,C 6) -178.19 0.000374 -0.51 -178.70 91. D(H 20,C 12,C 5,C 4) 1.17 0.000173 -0.10 1.07 92. D(C 10,C 12,C 5,C 6) 1.43 0.000333 -0.54 0.89 93. D(C 10,C 12,C 5,C 4) -179.21 0.000132 -0.13 -179.34 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.794 %) Internal coordinates : 0.000 s ( 0.926 %) B/P matrices and projection : 0.001 s (40.520 %) Hessian update/contruction : 0.000 s ( 9.877 %) Making the step : 0.001 s (29.277 %) Converting the step to Cartesian: 0.000 s ( 3.748 %) Storing new data : 0.000 s ( 0.926 %) Checking convergence : 0.000 s ( 1.102 %) Final printing : 0.000 s (12.743 %) Total time : 0.002 s Time for energy+gradient : 5.909 s Time for complete geometry iter : 6.465 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.252853 0.625279 -0.492586 C -3.760922 -0.621911 -0.191350 O -4.516365 -1.563904 0.016360 C -2.297366 -0.694695 -0.110953 C -1.471917 0.361226 -0.302331 C -0.016488 0.372881 -0.239428 C 0.673814 1.583258 -0.459360 C 2.069553 1.658747 -0.396814 C 2.816020 0.512175 -0.110806 O 4.169251 0.529527 -0.011212 C 2.128180 -0.717611 0.092579 O 2.986039 -1.771933 0.332644 C 0.745294 -0.793271 0.031761 H -5.227093 0.498963 -0.487582 H -1.934835 -1.705692 0.124929 H -1.942555 1.331237 -0.530422 H 0.092177 2.491076 -0.678155 H 2.603770 2.604697 -0.555533 H 4.425756 -0.385104 0.246536 H 2.473568 -2.558833 0.597301 H 0.236969 -1.756111 0.186614 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -8.036727 1.181606 -0.930852 1 C 6.0000 0 12.011 -7.107112 -1.175242 -0.361599 2 O 8.0000 0 15.999 -8.534692 -2.955351 0.030915 3 C 6.0000 0 12.011 -4.341393 -1.312784 -0.209671 4 C 6.0000 0 12.011 -2.781519 0.682618 -0.571323 5 C 6.0000 0 12.011 -0.031158 0.704643 -0.452453 6 C 6.0000 0 12.011 1.273324 2.991923 -0.868064 7 C 6.0000 0 12.011 3.910888 3.134577 -0.749870 8 C 6.0000 0 12.011 5.321506 0.967871 -0.209393 9 O 8.0000 0 15.999 7.878743 1.000661 -0.021188 10 C 6.0000 0 12.011 4.021678 -1.356088 0.174948 11 O 8.0000 0 15.999 5.642795 -3.348469 0.628606 12 C 6.0000 0 12.011 1.408401 -1.499064 0.060019 13 H 1.0000 0 1.008 -9.877774 0.942904 -0.921396 14 H 1.0000 0 1.008 -3.656308 -3.223291 0.236081 15 H 1.0000 0 1.008 -3.670898 2.515673 -1.002352 16 H 1.0000 0 1.008 0.174190 4.707452 -1.281526 17 H 1.0000 0 1.008 4.920412 4.922164 -1.049805 18 H 1.0000 0 1.008 8.363467 -0.727742 0.465885 19 H 1.0000 0 1.008 4.674366 -4.835493 1.128735 20 H 1.0000 0 1.008 0.447807 -3.318568 0.352648 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.374126096579 0.00000000 0.00000000 O 2 1 0 1.225230070585 120.94679248 0.00000000 C 2 1 3 1.467567826272 114.45887741 181.56973565 C 4 2 1 1.353869375240 124.16689052 0.46318363 C 5 4 2 1.456833481431 127.53493011 179.94732126 C 6 5 4 1.410637689605 119.27590750 180.49754955 C 7 6 5 1.399177241551 121.83507182 179.26659337 C 8 7 6 1.397726555234 119.84363876 0.05909008 O 9 8 7 1.357002074971 122.48661449 181.32352635 C 9 8 7 1.423679074559 118.67224178 0.87583743 O 11 9 8 1.380270809654 112.60580063 178.46846063 C 11 9 8 1.386289453429 121.52247677 359.06260565 H 1 2 3 0.982407318703 103.72148864 359.56151883 H 4 2 1 1.099628833660 112.71410049 180.36999232 H 5 4 2 1.102019972223 117.08917871 0.11611583 H 7 6 5 1.100139764228 118.70669322 359.73865016 H 8 7 6 1.097907947900 121.69547075 180.80629198 H 10 9 8 0.984265977620 105.49881591 176.72496081 H 12 11 9 0.975643585852 109.68207753 171.53518468 H 13 11 9 1.099742905911 120.17829822 179.64353562 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.596721996008 0.00000000 0.00000000 O 2 1 0 2.315349284450 120.94679248 0.00000000 C 2 1 3 2.773301274609 114.45887741 181.56973565 C 4 2 1 2.558442340307 124.16689052 0.46318363 C 5 4 2 2.753016302631 127.53493011 179.94732126 C 6 5 4 2.665718907541 119.27590750 180.49754955 C 7 6 5 2.644061799347 121.83507182 179.26659337 C 8 7 6 2.641320399501 119.84363876 0.05909008 O 9 8 7 2.564362284857 122.48661449 181.32352635 C 9 8 7 2.690363553512 118.67224178 0.87583743 O 11 9 8 2.608333820892 112.60580063 178.46846063 C 11 9 8 2.619707409325 121.52247677 359.06260565 H 1 2 3 1.856480784308 103.72148864 359.56151883 H 4 2 1 2.077997344581 112.71410049 180.36999232 H 5 4 2 2.082515941613 117.08917871 0.11611583 H 7 6 5 2.078962863427 118.70669322 359.73865016 H 8 7 6 2.074745341786 121.69547075 180.80629198 H 10 9 8 1.859993140638 105.49881591 176.72496081 H 12 11 9 1.843699181576 109.68207753 171.53518468 H 13 11 9 2.078212909895 120.17829822 179.64353562 ************************************************************ * 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 ... 21 Number of basis functions ... 222 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 ... 725 # of shells in Aux-J ... 235 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 ... 4232 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 10849 la=0 lb=0: 1256 shell pairs la=1 lb=0: 1539 shell pairs la=1 lb=1: 495 shell pairs la=2 lb=0: 541 shell pairs la=2 lb=1: 337 shell pairs la=2 lb=2: 64 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.19 MB left = 4086.81 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.777730614105 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.257e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104038 Total number of batches ... 1637 Average number of points per batch ... 63 Average number of grid points per atom ... 4954 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 28.1 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: 12.2 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 -647.4605980880181733 0.00e+00 1.19e-03 2.61e-02 5.30e-02 0.700 0.2 2 -647.4629645849189501 -2.37e-03 1.05e-03 2.33e-02 3.84e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -647.4647351017471237 -1.77e-03 7.88e-04 1.69e-02 2.71e-02 0.700 0.1 4 -647.4659708409670884 -1.24e-03 1.92e-03 4.02e-02 1.91e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -647.4688428371479176 -2.87e-03 9.68e-05 1.05e-03 6.87e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -647.4688432997526206 -4.63e-07 2.00e-04 3.14e-03 3.19e-04 0.2 7 -647.4688235856777965 1.97e-05 1.52e-04 2.47e-03 1.06e-03 0.2 8 -647.4688459324987662 -2.23e-05 3.87e-05 4.11e-04 7.66e-05 0.2 9 -647.4688453315637844 6.01e-07 2.70e-05 2.72e-04 1.72e-04 0.1 10 -647.4688460660016744 -7.34e-07 1.07e-05 9.90e-05 1.41e-05 0.1 11 -647.4688460230212286 4.30e-08 7.55e-06 7.99e-05 3.46e-05 0.1 12 -647.4688460764970159 -5.35e-08 2.94e-06 3.88e-05 6.68e-06 0.1 13 -647.4688460715805149 4.92e-09 1.88e-06 2.81e-05 1.42e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -647.46884607776735 Eh -17618.52301 eV Components: Nuclear Repulsion : 717.77773061410528 Eh 19531.72502 eV Electronic Energy : -1365.24657669187263 Eh -37150.24803 eV One Electron Energy: -2307.01019764266266 Eh -62776.93900 eV Two Electron Energy: 941.76362095079003 Eh 25626.69096 eV Virial components: Potential Energy : -1289.18240938001259 Eh -35080.43681 eV Kinetic Energy : 641.71356330224523 Eh 17461.91380 eV Virial Ratio : 2.00896861638066 DFT components: N(Alpha) : 47.000001612417 electrons N(Beta) : 47.000001612417 electrons N(Total) : 94.000003224835 electrons E(X) : -82.114038559174 Eh E(C) : -3.181284936240 Eh E(XC) : -85.295323495413 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.9165e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8064e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8822e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.8739e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4178e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3785e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022719643 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -647.491565721230 ------------------------- -------------------- ************************************************************ * 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 ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000241087 0.000126761 -0.000040453 2 C : -0.000280812 -0.000062168 0.000001219 3 O : -0.000203852 -0.000162307 0.000030168 4 C : -0.000280064 -0.000147890 0.000018890 5 C : -0.000198705 0.000086988 -0.000029816 6 C : -0.000076088 0.000105443 -0.000029164 7 C : -0.000020297 0.000376586 -0.000082403 8 C : 0.000174230 0.000356095 -0.000065517 9 C : 0.000292996 0.000064725 0.000002794 10 O : 0.000399568 0.000057969 0.000017259 11 C : 0.000251358 -0.000202027 0.000052092 12 O : 0.000202766 -0.000341352 0.000074434 13 C : 0.000025267 -0.000243970 0.000044890 14 H : -0.000054545 0.000002612 -0.000002682 15 H : -0.000073479 -0.000090546 0.000016687 16 H : -0.000071423 0.000062748 -0.000016947 17 H : -0.000015136 0.000135564 -0.000029621 18 H : 0.000054327 0.000113625 -0.000020490 19 H : 0.000076554 -0.000000114 0.000005901 20 H : 0.000035767 -0.000105139 0.000028945 21 H : 0.000002656 -0.000133604 0.000023816 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 ... 0.0011785826 RMS gradient ... 0.0001484874 MAX gradient ... 0.0003995684 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.002382321 0.004096052 -0.000055733 2 C : 0.008200857 -0.002951098 -0.002890831 3 O : -0.003009394 -0.000257952 0.001501392 4 C : 0.004509281 0.005150878 0.000409025 5 C : -0.005053028 -0.005255215 0.001153025 6 C : 0.002363937 0.000866541 0.000290040 7 C : 0.000508035 -0.002856594 0.000348160 8 C : -0.001526189 -0.002178653 0.000157028 9 C : -0.003426501 0.002306161 -0.001398727 10 O : 0.005202547 0.000310912 0.000189294 11 C : -0.008419071 0.005729395 -0.000545395 12 O : 0.006111325 -0.000947571 -0.001174836 13 C : 0.000990984 -0.000150206 -0.000109908 14 H : -0.001556878 -0.000654471 0.000151500 15 H : -0.000956757 0.000190904 -0.000156994 16 H : 0.000452921 -0.000486183 0.000265794 17 H : -0.000049873 -0.000392156 0.000040158 18 H : -0.000031246 -0.001125446 0.000276487 19 H : -0.000476253 -0.002024966 0.001310182 20 H : -0.000862728 -0.000609687 0.000778315 21 H : -0.000589649 0.001239356 -0.000537974 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000692227 0.0000780234 -0.0004258604 Norm of the Cartesian gradient ... 0.0211753447 RMS gradient ... 0.0026678427 MAX gradient ... 0.0084190709 ------- TIMINGS ------- Total SCF gradient time .... 0.731 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.039 sec ( 5.4%) RI-J Coulomb gradient .... 0.224 sec ( 30.6%) XC gradient .... 0.436 sec ( 59.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 Number of internal coordinates .... 93 Current Energy .... -647.491565721 Eh Current gradient norm .... 0.021175345 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 .... 0.992463922 Lowest eigenvalues of augmented Hessian: -0.000863155 0.003764854 0.016406011 0.018761022 0.021474955 Length of the computed step .... 0.123467657 The final length of the internal step .... 0.123467657 Converting the step to Cartesian space: Initial RMS(Int)= 0.0128029997 Transforming coordinates: Iter 0: RMS(Cart)= 0.0229848919 RMS(Int)= 1.1254295007 done Storing new coordinates .... done The predicted energy change is .... -0.000438157 Previously predicted energy change .... -0.000734564 Actually observed energy change .... -0.000741692 Ratio of predicted to observed change .... 1.009703683 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007416918 0.0000050000 NO RMS gradient 0.0017552503 0.0001000000 NO MAX gradient 0.0074090825 0.0003000000 NO RMS step 0.0128029997 0.0020000000 NO MAX step 0.0637617028 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0070 Max(Angles) 1.11 Max(Dihed) 3.65 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,O 0) 1.3741 0.004505 -0.0052 1.3689 2. B(O 2,C 1) 1.2252 0.002311 -0.0007 1.2245 3. B(C 3,C 1) 1.4676 -0.001168 -0.0008 1.4668 4. B(C 4,C 3) 1.3539 -0.007409 0.0049 1.3587 5. B(C 5,C 4) 1.4568 -0.000221 0.0006 1.4574 6. B(C 6,C 5) 1.4106 -0.002750 0.0017 1.4124 7. B(C 7,C 6) 1.3992 -0.001150 0.0012 1.4004 8. B(C 8,C 7) 1.3977 -0.003025 0.0017 1.3995 9. B(O 9,C 8) 1.3570 0.004801 -0.0050 1.3520 10. B(C 10,C 8) 1.4237 -0.002412 0.0020 1.4257 11. B(O 11,C 10) 1.3803 0.004381 -0.0070 1.3733 12. B(C 12,C 10) 1.3863 -0.002207 0.0021 1.3884 13. B(C 12,C 5) 1.4191 -0.002878 0.0021 1.4211 14. B(H 13,O 0) 0.9824 0.001630 -0.0023 0.9801 15. B(H 14,C 3) 1.0996 -0.000522 0.0003 1.0999 16. B(H 15,C 4) 1.1020 -0.000678 0.0006 1.1027 17. B(H 16,C 6) 1.1001 -0.000304 0.0004 1.1005 18. B(H 17,C 7) 1.0979 -0.001024 0.0011 1.0990 19. B(H 18,O 9) 0.9843 0.002097 -0.0038 0.9805 20. B(H 19,O 11) 0.9756 0.001153 -0.0014 0.9743 21. B(H 20,C 12) 1.0997 -0.000889 0.0011 1.1008 22. A(C 1,O 0,H 13) 103.72 -0.000881 0.67 104.39 23. A(O 0,C 1,O 2) 120.95 -0.003936 0.45 121.39 24. A(O 2,C 1,C 3) 124.57 0.000573 -0.16 124.41 25. A(O 0,C 1,C 3) 114.46 0.003319 -0.25 114.21 26. A(C 4,C 3,H 14) 123.12 0.000772 -0.14 122.97 27. A(C 1,C 3,C 4) 124.17 0.000187 -0.20 123.96 28. A(C 1,C 3,H 14) 112.71 -0.000959 0.35 113.06 29. A(C 3,C 4,C 5) 127.53 -0.000102 -0.08 127.45 30. A(C 3,C 4,H 15) 117.09 0.000245 -0.05 117.04 31. A(C 5,C 4,H 15) 115.38 -0.000143 0.13 115.51 32. A(C 6,C 5,C 12) 118.18 -0.000111 0.00 118.18 33. A(C 4,C 5,C 6) 119.28 0.000401 -0.02 119.25 34. A(C 4,C 5,C 12) 122.55 -0.000291 0.02 122.57 35. A(C 5,C 6,C 7) 121.84 0.000740 -0.13 121.71 36. A(C 7,C 6,H 16) 119.46 -0.000107 0.02 119.48 37. A(C 5,C 6,H 16) 118.71 -0.000634 0.11 118.81 38. A(C 8,C 7,H 17) 118.46 -0.000524 0.15 118.60 39. A(C 6,C 7,H 17) 121.70 0.000584 -0.16 121.53 40. A(C 6,C 7,C 8) 119.84 -0.000063 0.02 119.87 41. A(O 9,C 8,C 10) 118.84 -0.002633 0.56 119.39 42. A(C 7,C 8,C 10) 118.67 -0.001598 0.27 118.94 43. A(C 7,C 8,O 9) 122.49 0.004229 -0.82 121.66 44. A(C 8,O 9,H 18) 105.50 -0.001862 1.11 106.61 45. A(C 8,C 10,C 12) 121.52 0.002386 -0.43 121.09 46. A(C 8,C 10,O 11) 112.61 -0.005050 0.88 113.49 47. A(O 11,C 10,C 12) 125.87 0.002662 -0.44 125.43 48. A(C 10,O 11,H 19) 109.68 -0.000634 0.59 110.27 49. A(C 10,C 12,H 20) 120.18 0.001872 -0.26 119.91 50. A(C 5,C 12,H 20) 119.88 -0.000511 -0.01 119.88 51. A(C 5,C 12,C 10) 119.94 -0.001361 0.27 120.21 52. D(O 2,C 1,O 0,H 13) -0.44 -0.000786 -0.77 -1.21 53. D(C 3,C 1,O 0,H 13) -178.87 0.000849 -1.66 -180.53 54. D(H 14,C 3,C 1,O 0) -179.63 -0.000720 0.09 -179.54 55. D(C 4,C 3,C 1,O 0) 0.46 -0.000814 0.30 0.77 56. D(C 4,C 3,C 1,O 2) -177.90 0.000968 -0.66 -178.56 57. D(H 14,C 3,C 1,O 2) 2.01 0.001062 -0.87 1.14 58. D(C 5,C 4,C 3,C 1) 179.95 0.000203 -0.21 179.73 59. D(H 15,C 4,C 3,H 14) -179.78 0.000086 -0.01 -179.79 60. D(C 5,C 4,C 3,H 14) 0.05 0.000101 0.02 0.07 61. D(H 15,C 4,C 3,C 1) 0.12 0.000187 -0.24 -0.12 62. D(C 12,C 5,C 4,H 15) -179.45 0.000072 -0.16 -179.60 63. D(C 6,C 5,C 4,H 15) 0.33 -0.000052 0.27 0.60 64. D(C 12,C 5,C 4,C 3) 0.72 0.000056 -0.18 0.54 65. D(C 6,C 5,C 4,C 3) -179.50 -0.000068 0.25 -179.26 66. D(C 7,C 6,C 5,C 4) 179.27 -0.000141 0.17 179.43 67. D(H 16,C 6,C 5,C 12) 179.53 -0.000125 0.30 179.83 68. D(H 16,C 6,C 5,C 4) -0.26 -0.000006 -0.11 -0.37 69. D(C 7,C 6,C 5,C 12) -0.95 -0.000260 0.57 -0.37 70. D(H 17,C 7,C 6,H 16) 0.33 0.000103 -0.28 0.05 71. D(C 8,C 7,C 6,H 16) 179.58 -0.000159 0.38 179.96 72. D(C 8,C 7,C 6,C 5) 0.06 -0.000020 0.10 0.16 73. D(H 17,C 7,C 6,C 5) -179.19 0.000241 -0.56 -179.75 74. D(C 10,C 8,C 7,H 17) -179.85 -0.000015 0.08 -179.76 75. D(C 10,C 8,C 7,C 6) 0.88 0.000230 -0.56 0.32 76. D(O 9,C 8,C 7,H 17) 0.60 0.000280 -0.56 0.04 77. D(O 9,C 8,C 7,C 6) -178.68 0.000525 -1.20 -179.88 78. D(H 18,O 9,C 8,C 10) -2.83 -0.000566 1.21 -1.62 79. D(H 18,O 9,C 8,C 7) 176.72 -0.000857 1.85 178.58 80. D(C 12,C 10,C 8,C 7) -0.94 -0.000207 0.32 -0.62 81. D(O 11,C 10,C 8,O 9) -1.96 -0.000678 2.00 0.04 82. D(O 11,C 10,C 8,C 7) 178.47 -0.000425 1.38 179.84 83. D(C 12,C 10,C 8,O 9) 178.63 -0.000460 0.95 179.58 84. D(H 19,O 11,C 10,C 12) -9.09 -0.000568 3.65 -5.44 85. D(H 19,O 11,C 10,C 8) 171.54 -0.000334 2.54 174.08 86. D(H 20,C 12,C 10,O 11) 0.32 0.000182 -0.74 -0.42 87. D(H 20,C 12,C 10,C 8) 179.64 -0.000114 0.48 180.13 88. D(C 5,C 12,C 10,O 11) -179.28 0.000239 -0.85 -180.13 89. D(C 5,C 12,C 10,C 8) 0.04 -0.000057 0.37 0.41 90. D(H 20,C 12,C 5,C 6) -178.72 0.000332 -0.92 -179.64 91. D(H 20,C 12,C 5,C 4) 1.06 0.000211 -0.50 0.56 92. D(C 10,C 12,C 5,C 6) 0.88 0.000285 -0.80 0.08 93. D(C 10,C 12,C 5,C 4) -179.34 0.000164 -0.38 -179.72 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.839 %) Internal coordinates : 0.000 s ( 0.886 %) B/P matrices and projection : 0.001 s (38.275 %) Hessian update/contruction : 0.000 s (10.350 %) Making the step : 0.001 s (31.282 %) Converting the step to Cartesian: 0.000 s ( 3.170 %) Storing new data : 0.000 s ( 0.979 %) Checking convergence : 0.000 s ( 1.212 %) Final printing : 0.000 s (12.960 %) Total time : 0.002 s Time for energy+gradient : 5.609 s Time for complete geometry iter : 6.114 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.244405 0.621096 -0.493485 C -3.762854 -0.623549 -0.188619 O -4.516543 -1.568530 0.007462 C -2.300215 -0.699568 -0.108789 C -1.473394 0.361478 -0.300470 C -0.017526 0.373812 -0.234346 C 0.672828 1.587096 -0.449219 C 2.069855 1.660124 -0.386198 C 2.816027 0.509457 -0.107522 O 4.165747 0.539074 -0.035579 C 2.131078 -0.723430 0.100892 O 2.970495 -1.778368 0.362540 C 0.745564 -0.792370 0.043781 H -5.217461 0.506451 -0.518017 H -1.933555 -1.708903 0.129143 H -1.946449 1.330469 -0.531008 H 0.092332 2.496052 -0.668221 H 2.603852 2.606653 -0.549837 H 4.454346 -0.370170 0.191059 H 2.453804 -2.572720 0.588859 H 0.236472 -1.754154 0.209767 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -8.020764 1.173702 -0.932551 1 C 6.0000 0 12.011 -7.110764 -1.178337 -0.356439 2 O 8.0000 0 15.999 -8.535029 -2.964093 0.014102 3 C 6.0000 0 12.011 -4.346776 -1.321991 -0.205582 4 C 6.0000 0 12.011 -2.784311 0.683094 -0.567807 5 C 6.0000 0 12.011 -0.033119 0.706402 -0.442851 6 C 6.0000 0 12.011 1.271460 2.999178 -0.848901 7 C 6.0000 0 12.011 3.911459 3.137180 -0.729809 8 C 6.0000 0 12.011 5.321520 0.962735 -0.203187 9 O 8.0000 0 15.999 7.872122 1.018703 -0.067234 10 C 6.0000 0 12.011 4.027154 -1.367085 0.190659 11 O 8.0000 0 15.999 5.613421 -3.360628 0.685101 12 C 6.0000 0 12.011 1.408911 -1.497363 0.082733 13 H 1.0000 0 1.008 -9.859572 0.957053 -0.978911 14 H 1.0000 0 1.008 -3.653889 -3.229358 0.244045 15 H 1.0000 0 1.008 -3.678255 2.514223 -1.003459 16 H 1.0000 0 1.008 0.174481 4.716854 -1.262754 17 H 1.0000 0 1.008 4.920567 4.925860 -1.039042 18 H 1.0000 0 1.008 8.417494 -0.699520 0.361049 19 H 1.0000 0 1.008 4.637017 -4.861737 1.112783 20 H 1.0000 0 1.008 0.446867 -3.314870 0.396402 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.368932410905 0.00000000 0.00000000 O 2 1 0 1.224534036144 121.38538224 0.00000000 C 2 1 3 1.466787580448 114.20598244 180.66305381 C 4 2 1 1.358746709974 123.96230404 0.76112850 C 5 4 2 1.457420757111 127.45060961 179.73203655 C 6 5 4 1.412380120887 119.25084267 180.74286256 C 7 6 5 1.400353738280 121.70716053 179.43285778 C 8 7 6 1.399452233517 119.86811087 0.16639284 O 9 8 7 1.351960818879 121.66078657 180.12785085 C 9 8 7 1.425694064097 118.94568968 0.32468918 O 11 9 8 1.373307034294 113.48327686 179.85406179 C 11 9 8 1.388403592210 121.08826104 359.38369818 H 1 2 3 0.980093127107 104.38674131 358.79831758 H 4 2 1 1.099912980304 113.06299008 180.45646905 H 5 4 2 1.102666238641 117.04350047 359.87768760 H 7 6 5 1.100516665078 118.81338923 359.63510911 H 8 7 6 1.099021027813 121.52985033 180.25389538 H 10 9 8 0.980499451554 106.60880970 178.57863267 H 12 11 9 0.974261920442 110.26819285 174.07215503 H 13 11 9 1.100796893344 119.91365226 180.12429935 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.586907352458 0.00000000 0.00000000 O 2 1 0 2.314033969977 121.38538224 0.00000000 C 2 1 3 2.771826823684 114.20598244 180.66305381 C 4 2 1 2.567659167217 123.96230404 0.76112850 C 5 4 2 2.754126092831 127.45060961 179.73203655 C 6 5 4 2.669011625470 119.25084267 180.74286256 C 7 6 5 2.646285055963 121.70716053 179.43285778 C 8 7 6 2.644581458851 119.86811087 0.16639284 O 9 8 7 2.554835691473 121.66078657 180.12785085 C 9 8 7 2.694171331901 118.94568968 0.32468918 O 11 9 8 2.595174192602 113.48327686 179.85406179 C 11 9 8 2.623702552629 121.08826104 359.38369818 H 1 2 3 1.852107595970 104.38674131 358.79831758 H 4 2 1 2.078534303919 113.06299008 180.45646905 H 5 4 2 2.083737208152 117.04350047 359.87768760 H 7 6 5 2.079675102814 118.81338923 359.63510911 H 8 7 6 2.076848757987 121.52985033 180.25389538 H 10 9 8 1.852875437898 106.60880970 178.57863267 H 12 11 9 1.841088212344 110.26819285 174.07215503 H 13 11 9 2.080204657492 119.91365226 180.12429935 ************************************************************ * 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 ... 21 Number of basis functions ... 222 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 ... 725 # of shells in Aux-J ... 235 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 ... 4231 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 10845 la=0 lb=0: 1256 shell pairs la=1 lb=0: 1538 shell pairs la=1 lb=1: 495 shell pairs la=2 lb=0: 541 shell pairs la=2 lb=1: 337 shell pairs la=2 lb=2: 64 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.19 MB left = 4086.81 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.684723244621 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.272e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.007 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104035 Total number of batches ... 1637 Average number of points per batch ... 63 Average number of grid points per atom ... 4954 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 28.1 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: 12.2 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 -647.4681147141420752 0.00e+00 5.44e-04 5.24e-03 1.05e-02 0.700 0.2 Warning: op=0 Small HOMO/LUMO gap ( 0.100) - skipping pre-diagonalization Will do a full diagonalization 2 -647.4684782754889056 -3.64e-04 4.96e-04 4.91e-03 7.76e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -647.4687533464434637 -2.75e-04 3.52e-04 3.39e-03 5.45e-03 0.700 0.1 4 -647.4689440802844729 -1.91e-04 8.27e-04 7.89e-03 3.82e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -647.4693887047392309 -4.45e-04 3.19e-05 3.49e-04 2.32e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -647.4693886480924903 5.66e-08 6.66e-05 1.00e-03 1.18e-04 0.1 7 -647.4693864011701407 2.25e-06 5.17e-05 8.20e-04 3.61e-04 0.1 8 -647.4693889216600837 -2.52e-06 1.59e-05 1.43e-04 2.64e-05 0.1 9 -647.4693888258379957 9.58e-08 1.13e-05 1.09e-04 5.91e-05 0.1 10 -647.4693889421166659 -1.16e-07 5.92e-06 6.10e-05 1.08e-05 0.1 11 -647.4693889309046426 1.12e-08 4.08e-06 4.02e-05 2.10e-05 0.1 12 -647.4693889477969151 -1.69e-08 1.66e-06 1.09e-05 1.74e-06 0.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -647.46938894071423 Eh -17618.53778 eV Components: Nuclear Repulsion : 717.68472324462073 Eh 19529.19416 eV Electronic Energy : -1365.15411218533495 Eh -37147.73195 eV One Electron Energy: -2306.84872386937150 Eh -62772.54507 eV Two Electron Energy: 941.69461168403654 Eh 25624.81312 eV Virial components: Potential Energy : -1289.17688317346347 Eh -35080.28644 eV Kinetic Energy : 641.70749423274935 Eh 17461.74866 eV Virial Ratio : 2.00897900485774 DFT components: N(Alpha) : 47.000004522087 electrons N(Beta) : 47.000004522087 electrons N(Total) : 94.000009044174 electrons E(X) : -82.115280985726 Eh E(C) : -3.181234429955 Eh E(XC) : -85.296515415681 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.6892e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0937e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6612e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3163e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7416e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.4881e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022706377 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -647.492095317980 ------------------------- -------------------- ************************************************************ * 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 O : -0.000239110 0.000126843 -0.000040517 2 C : -0.000280270 -0.000062341 0.000000854 3 O : -0.000203671 -0.000162685 0.000029153 4 C : -0.000280634 -0.000148061 0.000018241 5 C : -0.000199456 0.000087530 -0.000030534 6 C : -0.000075951 0.000106461 -0.000029144 7 C : -0.000021103 0.000377844 -0.000081055 8 C : 0.000174994 0.000355676 -0.000064326 9 C : 0.000293060 0.000064590 0.000002084 10 O : 0.000401268 0.000062364 0.000010413 11 C : 0.000251031 -0.000204187 0.000053310 12 O : 0.000198852 -0.000343418 0.000079056 13 C : 0.000027163 -0.000244387 0.000047742 14 H : -0.000056073 0.000002796 -0.000003362 15 H : -0.000073525 -0.000090795 0.000016516 16 H : -0.000071545 0.000062527 -0.000017270 17 H : -0.000015151 0.000135491 -0.000029185 18 H : 0.000054380 0.000113008 -0.000020171 19 H : 0.000076873 -0.000000709 0.000004822 20 H : 0.000035344 -0.000105521 0.000027957 21 H : 0.000003525 -0.000133024 0.000025415 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 ... 0.0011802801 RMS gradient ... 0.0001487013 MAX gradient ... 0.0004012677 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.002256424 0.000681087 0.000599948 2 C : 0.005597817 -0.000174734 -0.001404882 3 O : -0.001338770 0.000040541 0.000830106 4 C : 0.000502798 0.000970426 0.000136316 5 C : -0.002895781 -0.001497635 0.000430870 6 C : 0.001586827 0.000956141 -0.000243522 7 C : -0.000152669 -0.001607959 0.000220283 8 C : 0.000398899 -0.001076377 0.000528737 9 C : -0.000109703 0.002353651 0.000182590 10 O : 0.000627520 -0.001249037 -0.000011714 11 C : -0.003151164 0.002085638 -0.001685561 12 O : 0.000539254 -0.000496443 -0.000081587 13 C : 0.001252046 -0.001421042 0.000548453 14 H : 0.000293279 0.000046275 -0.000394077 15 H : -0.000583966 -0.000000180 -0.000074465 16 H : 0.000128963 -0.000079547 0.000072226 17 H : -0.000091875 -0.000095785 -0.000042516 18 H : -0.000076757 -0.000186882 -0.000031273 19 H : 0.000027764 0.000427505 0.000119456 20 H : 0.000414636 -0.000328852 0.000575891 21 H : -0.000712694 0.000653212 -0.000275280 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000527784 0.0000982183 -0.0004885520 Norm of the Cartesian gradient ... 0.0096489564 RMS gradient ... 0.0012156542 MAX gradient ... 0.0055978168 ------- TIMINGS ------- Total SCF gradient time .... 0.708 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.025 sec ( 3.5%) RI-J Coulomb gradient .... 0.197 sec ( 27.8%) XC gradient .... 0.455 sec ( 64.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 Number of internal coordinates .... 93 Current Energy .... -647.492095318 Eh Current gradient norm .... 0.009648956 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 .... 0.991625659 Lowest eigenvalues of augmented Hessian: -0.000230060 0.003568217 0.016402906 0.018595302 0.021939733 Length of the computed step .... 0.130236111 The final length of the internal step .... 0.130236111 Converting the step to Cartesian space: Initial RMS(Int)= 0.0135048557 Transforming coordinates: Iter 0: RMS(Cart)= 0.0172223562 RMS(Int)= 1.1281821897 Iter 5: RMS(Cart)= 0.0000000304 RMS(Int)= 0.0000000246 done Storing new coordinates .... done The predicted energy change is .... -0.000116981 Previously predicted energy change .... -0.000438157 Actually observed energy change .... -0.000529597 Ratio of predicted to observed change .... 1.208692449 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005295967 0.0000050000 NO RMS gradient 0.0007023930 0.0001000000 NO MAX gradient 0.0025945652 0.0003000000 NO RMS step 0.0135048557 0.0020000000 NO MAX step 0.0911000084 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0036 Max(Angles) 0.38 Max(Dihed) 5.22 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,O 0) 1.3689 0.001297 -0.0022 1.3667 2. B(O 2,C 1) 1.2245 0.000929 -0.0009 1.2236 3. B(C 3,C 1) 1.4668 -0.002241 0.0025 1.4693 4. B(C 4,C 3) 1.3587 -0.002595 0.0028 1.3616 5. B(C 5,C 4) 1.4574 0.000541 -0.0007 1.4568 6. B(C 6,C 5) 1.4124 -0.001309 0.0014 1.4138 7. B(C 7,C 6) 1.4004 -0.000058 0.0005 1.4008 8. B(C 8,C 7) 1.3995 -0.001671 0.0017 1.4011 9. B(O 9,C 8) 1.3520 0.000642 -0.0016 1.3503 10. B(C 10,C 8) 1.4257 0.000242 0.0005 1.4262 11. B(O 11,C 10) 1.3733 0.001309 -0.0036 1.3697 12. B(C 12,C 10) 1.3884 -0.001207 0.0014 1.3898 13. B(C 12,C 5) 1.4211 -0.000728 0.0014 1.4225 14. B(H 13,O 0) 0.9801 -0.000285 0.0001 0.9802 15. B(H 14,C 3) 1.0999 -0.000208 0.0004 1.1003 16. B(H 15,C 4) 1.1027 -0.000142 0.0003 1.1030 17. B(H 16,C 6) 1.1005 -0.000021 0.0001 1.1006 18. B(H 17,C 7) 1.0990 -0.000192 0.0005 1.0995 19. B(H 18,O 9) 0.9805 -0.000365 -0.0002 0.9803 20. B(H 19,O 11) 0.9743 0.000178 -0.0006 0.9737 21. B(H 20,C 12) 1.1008 -0.000284 0.0007 1.1014 22. A(C 1,O 0,H 13) 104.39 0.000177 -0.01 104.38 23. A(O 0,C 1,O 2) 121.39 -0.002037 0.38 121.76 24. A(O 2,C 1,C 3) 124.41 0.000119 -0.02 124.38 25. A(O 0,C 1,C 3) 114.21 0.001911 -0.35 113.85 26. A(C 4,C 3,H 14) 122.97 0.000885 -0.13 122.84 27. A(C 1,C 3,C 4) 123.96 -0.000635 0.07 124.03 28. A(C 1,C 3,H 14) 113.06 -0.000250 0.06 113.12 29. A(C 3,C 4,C 5) 127.45 -0.000310 0.05 127.50 30. A(C 3,C 4,H 15) 117.04 0.000234 -0.05 117.00 31. A(C 5,C 4,H 15) 115.51 0.000075 -0.01 115.50 32. A(C 6,C 5,C 12) 118.18 0.000184 -0.00 118.18 33. A(C 4,C 5,C 6) 119.25 0.000214 -0.04 119.21 34. A(C 4,C 5,C 12) 122.57 -0.000398 0.05 122.61 35. A(C 5,C 6,C 7) 121.71 0.000518 -0.12 121.58 36. A(C 7,C 6,H 16) 119.48 -0.000126 0.03 119.51 37. A(C 5,C 6,H 16) 118.81 -0.000392 0.10 118.91 38. A(C 8,C 7,H 17) 118.60 0.000114 -0.01 118.59 39. A(C 6,C 7,H 17) 121.53 0.000138 -0.05 121.48 40. A(C 6,C 7,C 8) 119.87 -0.000253 0.06 119.93 41. A(O 9,C 8,C 10) 119.39 -0.000579 0.18 119.57 42. A(C 7,C 8,C 10) 118.95 -0.000658 0.13 119.08 43. A(C 7,C 8,O 9) 121.66 0.001236 -0.31 121.35 44. A(C 8,O 9,H 18) 106.61 0.000287 0.15 106.76 45. A(C 8,C 10,C 12) 121.09 0.001158 -0.24 120.84 46. A(C 8,C 10,O 11) 113.48 -0.001421 0.25 113.73 47. A(O 11,C 10,C 12) 125.43 0.000261 -0.01 125.42 48. A(C 10,O 11,H 19) 110.27 0.001087 -0.08 110.19 49. A(C 10,C 12,H 20) 119.91 0.001471 -0.20 119.71 50. A(C 5,C 12,H 20) 119.88 -0.000520 0.03 119.91 51. A(C 5,C 12,C 10) 120.21 -0.000951 0.17 120.38 52. D(O 2,C 1,O 0,H 13) -1.20 -0.000691 0.97 -0.23 53. D(C 3,C 1,O 0,H 13) 179.46 -0.000012 0.25 179.71 54. D(H 14,C 3,C 1,O 0) -179.54 -0.000237 -0.03 -179.58 55. D(C 4,C 3,C 1,O 0) 0.76 -0.000231 -0.00 0.76 56. D(C 4,C 3,C 1,O 2) -178.55 0.000487 -0.76 -179.31 57. D(H 14,C 3,C 1,O 2) 1.14 0.000481 -0.79 0.35 58. D(C 5,C 4,C 3,C 1) 179.73 0.000050 -0.06 179.67 59. D(H 15,C 4,C 3,H 14) -179.79 0.000079 -0.09 -179.87 60. D(C 5,C 4,C 3,H 14) 0.07 0.000061 -0.03 0.04 61. D(H 15,C 4,C 3,C 1) -0.12 0.000068 -0.12 -0.24 62. D(C 12,C 5,C 4,H 15) -179.60 0.000007 -0.08 -179.68 63. D(C 6,C 5,C 4,H 15) 0.60 0.000055 -0.11 0.48 64. D(C 12,C 5,C 4,C 3) 0.54 0.000025 -0.14 0.40 65. D(C 6,C 5,C 4,C 3) -179.26 0.000073 -0.17 -179.43 66. D(C 7,C 6,C 5,C 4) 179.43 -0.000153 0.36 179.79 67. D(H 16,C 6,C 5,C 12) 179.83 -0.000041 0.14 179.97 68. D(H 16,C 6,C 5,C 4) -0.36 -0.000088 0.17 -0.19 69. D(C 7,C 6,C 5,C 12) -0.37 -0.000106 0.33 -0.04 70. D(H 17,C 7,C 6,H 16) 0.05 -0.000032 0.01 0.06 71. D(C 8,C 7,C 6,H 16) 179.96 0.000009 0.06 180.02 72. D(C 8,C 7,C 6,C 5) 0.17 0.000076 -0.13 0.03 73. D(H 17,C 7,C 6,C 5) -179.75 0.000034 -0.17 -179.92 74. D(C 10,C 8,C 7,H 17) -179.76 0.000095 -0.20 -179.96 75. D(C 10,C 8,C 7,C 6) 0.32 0.000054 -0.24 0.09 76. D(O 9,C 8,C 7,H 17) 0.04 0.000023 -0.10 -0.06 77. D(O 9,C 8,C 7,C 6) -179.87 -0.000017 -0.14 -180.01 78. D(H 18,O 9,C 8,C 10) -1.62 -0.000226 0.58 -1.04 79. D(H 18,O 9,C 8,C 7) 178.58 -0.000153 0.48 179.06 80. D(C 12,C 10,C 8,C 7) -0.62 -0.000169 0.40 -0.21 81. D(O 11,C 10,C 8,O 9) 0.05 0.000188 -0.11 -0.06 82. D(O 11,C 10,C 8,C 7) 179.85 0.000121 0.01 179.86 83. D(C 12,C 10,C 8,O 9) 179.58 -0.000103 0.29 179.87 84. D(H 19,O 11,C 10,C 12) -5.43 -0.000267 4.82 -0.61 85. D(H 19,O 11,C 10,C 8) 174.07 -0.000569 5.22 179.29 86. D(H 20,C 12,C 10,O 11) -0.41 -0.000220 0.26 -0.15 87. D(H 20,C 12,C 10,C 8) -179.88 0.000115 -0.12 -179.99 88. D(C 5,C 12,C 10,O 11) 179.88 -0.000194 0.16 180.04 89. D(C 5,C 12,C 10,C 8) 0.41 0.000141 -0.21 0.20 90. D(H 20,C 12,C 5,C 6) -179.63 0.000018 -0.25 -179.88 91. D(H 20,C 12,C 5,C 4) 0.57 0.000065 -0.28 0.29 92. D(C 10,C 12,C 5,C 6) 0.08 -0.000003 -0.15 -0.07 93. D(C 10,C 12,C 5,C 4) -179.72 0.000045 -0.18 -179.90 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.190 %) Internal coordinates : 0.000 s ( 1.298 %) B/P matrices and projection : 0.001 s (53.821 %) Hessian update/contruction : 0.000 s (12.437 %) Making the step : 0.001 s (18.061 %) Converting the step to Cartesian: 0.000 s ( 2.091 %) Storing new data : 0.000 s ( 2.884 %) Checking convergence : 0.000 s ( 0.757 %) Final printing : 0.000 s ( 7.462 %) Total time : 0.003 s Time for energy+gradient : 5.274 s Time for complete geometry iter : 5.803 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.240708 0.619038 -0.497671 C -3.767671 -0.625419 -0.188752 O -4.519684 -1.573022 -0.004875 C -2.302643 -0.700400 -0.105389 C -1.473020 0.361867 -0.298190 C -0.018032 0.375123 -0.227663 C 0.672324 1.588960 -0.448429 C 2.070086 1.659472 -0.388422 C 2.816623 0.508289 -0.104575 O 4.164930 0.543605 -0.039518 C 2.133281 -0.723682 0.117569 O 2.967754 -1.776912 0.383211 C 0.746288 -0.789681 0.059653 H -5.214568 0.510248 -0.521472 H -1.934699 -1.708734 0.136588 H -1.945787 1.329984 -0.534434 H 0.092859 2.497493 -0.672157 H 2.605089 2.604756 -0.558987 H 4.460972 -0.363694 0.184345 H 2.448856 -2.586313 0.537101 H 0.237748 -1.750977 0.234258 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -8.013776 1.169812 -0.940462 1 C 6.0000 0 12.011 -7.119867 -1.181872 -0.356690 2 O 8.0000 0 15.999 -8.540964 -2.972580 -0.009212 3 C 6.0000 0 12.011 -4.351365 -1.323565 -0.199157 4 C 6.0000 0 12.011 -2.783605 0.683830 -0.563497 5 C 6.0000 0 12.011 -0.034075 0.708880 -0.430221 6 C 6.0000 0 12.011 1.270509 3.002699 -0.847407 7 C 6.0000 0 12.011 3.911896 3.135947 -0.734011 8 C 6.0000 0 12.011 5.322646 0.960527 -0.197617 9 O 8.0000 0 15.999 7.870577 1.027264 -0.074678 10 C 6.0000 0 12.011 4.031316 -1.367560 0.222174 11 O 8.0000 0 15.999 5.608242 -3.357877 0.724164 12 C 6.0000 0 12.011 1.410280 -1.492281 0.112728 13 H 1.0000 0 1.008 -9.854105 0.964228 -0.985439 14 H 1.0000 0 1.008 -3.656052 -3.229040 0.258114 15 H 1.0000 0 1.008 -3.677004 2.513306 -1.009933 16 H 1.0000 0 1.008 0.175478 4.719577 -1.270194 17 H 1.0000 0 1.008 4.922904 4.922276 -1.056332 18 H 1.0000 0 1.008 8.430016 -0.687281 0.348362 19 H 1.0000 0 1.008 4.627667 -4.887424 1.014974 20 H 1.0000 0 1.008 0.449279 -3.308867 0.442684 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.366700095241 0.00000000 0.00000000 O 2 1 0 1.223635377148 121.76268928 0.00000000 C 2 1 3 1.469312555235 113.85338257 179.93461171 C 4 2 1 1.361564709847 124.03445561 0.75617291 C 5 4 2 1.456757413465 127.50421085 179.67119375 C 6 5 4 1.413763517156 119.20728311 180.56835719 C 7 6 5 1.400825493313 121.58558073 179.79267561 C 8 7 6 1.401109359876 119.93213936 0.03195734 O 9 8 7 1.350337239713 121.35166038 180.01198543 C 9 8 7 1.426203653262 119.07736395 0.09660472 O 11 9 8 1.369746538032 113.73552943 179.89313983 C 11 9 8 1.389769384956 120.84436104 359.78680694 H 1 2 3 0.980206604466 104.37711328 359.76896058 H 4 2 1 1.100305862946 113.12068572 180.42084156 H 5 4 2 1.102981796745 116.99721593 359.75689664 H 7 6 5 1.100575656946 118.90839797 359.81093674 H 8 7 6 1.099491698592 121.47707216 180.08942401 H 10 9 8 0.980278581871 106.75863218 179.05315370 H 12 11 9 0.973687503840 110.19237698 179.28455209 H 13 11 9 1.101448382415 119.71058607 179.99959359 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.582688887210 0.00000000 0.00000000 O 2 1 0 2.312335750587 121.76268928 0.00000000 C 2 1 3 2.776598334526 113.85338257 179.93461171 C 4 2 1 2.572984415223 124.03445561 0.75617291 C 5 4 2 2.752872555009 127.50421085 179.67119375 C 6 5 4 2.671625865554 119.20728311 180.56835719 C 7 6 5 2.647176543776 121.58558073 179.79267561 C 8 7 6 2.647712973839 119.93213936 0.03195734 O 9 8 7 2.551767571493 121.35166038 180.01198543 C 9 8 7 2.695134315862 119.07736395 0.09660472 O 11 9 8 2.588445829768 113.73552943 179.89313983 C 11 9 8 2.626283526876 120.84436104 359.78680694 H 1 2 3 1.852322037101 104.37711328 359.76896058 H 4 2 1 2.079276744515 113.12068572 180.42084156 H 5 4 2 2.084333526549 116.99721593 359.75689664 H 7 6 5 2.079786581289 118.90839797 359.81093674 H 8 7 6 2.077738196859 121.47707216 180.08942401 H 10 9 8 1.852458054685 106.75863218 179.05315370 H 12 11 9 1.840002722278 110.19237698 179.28455209 H 13 11 9 2.081435793415 119.71058607 179.99959359 ************************************************************ * 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 ... 21 Number of basis functions ... 222 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 ... 725 # of shells in Aux-J ... 235 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 ... 4229 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 10839 la=0 lb=0: 1254 shell pairs la=1 lb=0: 1538 shell pairs la=1 lb=1: 495 shell pairs la=2 lb=0: 541 shell pairs la=2 lb=1: 337 shell pairs la=2 lb=2: 64 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.18 MB left = 4086.82 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.491618744068 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.283e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104050 Total number of batches ... 1635 Average number of points per batch ... 63 Average number of grid points per atom ... 4955 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 28.1 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4684918606527617 0.00e+00 4.59e-04 9.97e-03 2.04e-02 0.700 0.1 Warning: op=0 Small HOMO/LUMO gap ( 0.100) - skipping pre-diagonalization Will do a full diagonalization 2 -647.4687885154738751 -2.97e-04 4.47e-04 9.33e-03 1.48e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -647.4690128374471669 -2.24e-04 3.21e-04 6.44e-03 1.01e-02 0.700 0.1 4 -647.4691681783336890 -1.55e-04 7.62e-04 1.50e-02 7.03e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -647.4695282899841686 -3.60e-04 2.09e-05 2.41e-04 2.00e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -647.4695282902176814 -2.34e-10 4.46e-05 7.26e-04 7.68e-05 0.2 7 -647.4695272813772817 1.01e-06 3.43e-05 5.67e-04 2.54e-04 0.1 8 -647.4695284171865524 -1.14e-06 9.20e-06 1.06e-04 1.57e-05 0.1 9 -647.4695283866714135 3.05e-08 6.15e-06 7.80e-05 3.42e-05 0.1 10 -647.4695284207565464 -3.41e-08 3.87e-06 5.95e-05 7.00e-06 0.1 11 -647.4695284215516722 -7.95e-10 2.59e-06 3.72e-05 1.20e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -647.46952842201483 Eh -17618.54158 eV Components: Nuclear Repulsion : 717.49161874406798 Eh 19523.93952 eV Electronic Energy : -1364.96114716608281 Eh -37142.48110 eV One Electron Energy: -2306.46605421499999 Eh -62762.13210 eV Two Electron Energy: 941.50490704891718 Eh 25619.65100 eV Virial components: Potential Energy : -1289.16606269721410 Eh -35079.99200 eV Kinetic Energy : 641.69653427519927 Eh 17461.45042 eV Virial Ratio : 2.00899645523773 DFT components: N(Alpha) : 47.000006261370 electrons N(Beta) : 47.000006261370 electrons N(Total) : 94.000012522740 electrons E(X) : -82.112965226580 Eh E(C) : -3.181090841358 Eh E(XC) : -85.294056067938 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.9513e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7151e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.5926e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.0003e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1951e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5836e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 2.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022694737 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -647.492223158854 ------------------------- -------------------- ************************************************************ * 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 ( 0.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000238511 0.000126674 -0.000041066 2 C : -0.000279742 -0.000062498 0.000000410 3 O : -0.000203428 -0.000162840 0.000027744 4 C : -0.000280767 -0.000147868 0.000018095 5 C : -0.000199436 0.000087750 -0.000030608 6 C : -0.000076399 0.000106964 -0.000028287 7 C : -0.000021892 0.000378136 -0.000082178 8 C : 0.000175176 0.000355192 -0.000066109 9 C : 0.000293199 0.000064237 0.000001915 10 O : 0.000401501 0.000063534 0.000008570 11 C : 0.000250890 -0.000204974 0.000055869 12 O : 0.000197689 -0.000343175 0.000082383 13 C : 0.000027575 -0.000244071 0.000051663 14 H : -0.000056297 0.000002872 -0.000003446 15 H : -0.000073398 -0.000090823 0.000016563 16 H : -0.000071384 0.000062402 -0.000017646 17 H : -0.000015153 0.000135250 -0.000029649 18 H : 0.000054443 0.000112643 -0.000020894 19 H : 0.000076923 -0.000000635 0.000004450 20 H : 0.000035346 -0.000106216 0.000024715 21 H : 0.000003665 -0.000132553 0.000027509 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 ... 0.0011806098 RMS gradient ... 0.0001487429 MAX gradient ... 0.0004015012 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.000352383 -0.000128332 0.000066157 2 C : 0.001268109 0.000351720 0.000226094 3 O : -0.000183886 0.000088126 0.000014945 4 C : -0.000455690 -0.000550696 -0.000116511 5 C : -0.000615270 0.000461348 -0.000019270 6 C : 0.000404308 0.001023614 -0.000322217 7 C : -0.000620211 -0.000394401 0.000178134 8 C : 0.000720425 -0.000294496 0.000126268 9 C : 0.001629465 0.001045099 -0.000038097 10 O : -0.000978127 -0.000676200 -0.000160915 11 C : -0.000667573 -0.000470964 -0.000153102 12 O : -0.001017021 0.000459696 -0.000206183 13 C : 0.001133822 -0.001692727 0.000609802 14 H : 0.000367016 -0.000174833 -0.000083719 15 H : -0.000437128 -0.000186120 -0.000007784 16 H : 0.000044961 0.000097488 -0.000064386 17 H : -0.000051326 0.000028567 -0.000044650 18 H : -0.000057610 0.000181943 -0.000033741 19 H : -0.000016093 0.000436061 0.000154952 20 H : 0.000537322 0.000130950 0.000018596 21 H : -0.000653111 0.000264157 -0.000144375 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000505467 0.0001067090 -0.0005218185 Norm of the Cartesian gradient ... 0.0043335629 RMS gradient ... 0.0005459776 MAX gradient ... 0.0016927271 ------- TIMINGS ------- Total SCF gradient time .... 0.932 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.023 sec ( 2.4%) RI-J Coulomb gradient .... 0.227 sec ( 24.4%) XC gradient .... 0.643 sec ( 69.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 Number of internal coordinates .... 93 Current Energy .... -647.492223159 Eh Current gradient norm .... 0.004333563 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 .... 0.999559862 Lowest eigenvalues of augmented Hessian: -0.000041008 0.004018477 0.016254652 0.018055976 0.021473460 Length of the computed step .... 0.029679259 The final length of the internal step .... 0.029679259 Converting the step to Cartesian space: Initial RMS(Int)= 0.0030775958 Transforming coordinates: Iter 0: RMS(Cart)= 0.0072686621 RMS(Int)= 1.4562945010 done Storing new coordinates .... done The predicted energy change is .... -0.000020522 Previously predicted energy change .... -0.000116981 Actually observed energy change .... -0.000127841 Ratio of predicted to observed change .... 1.092831481 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001278409 0.0000050000 NO RMS gradient 0.0003279812 0.0001000000 NO MAX gradient 0.0011038062 0.0003000000 NO RMS step 0.0030775958 0.0020000000 NO MAX step 0.0132866234 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0018 Max(Angles) 0.28 Max(Dihed) 0.76 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,O 0) 1.3667 -0.000287 -0.0003 1.3664 2. B(O 2,C 1) 1.2236 0.000050 -0.0003 1.2234 3. B(C 3,C 1) 1.4693 -0.001104 0.0018 1.4711 4. B(C 4,C 3) 1.3616 0.000375 0.0004 1.3620 5. B(C 5,C 4) 1.4568 0.000362 -0.0005 1.4563 6. B(C 6,C 5) 1.4138 -0.000310 0.0008 1.4145 7. B(C 7,C 6) 1.4008 0.000507 -0.0004 1.4004 8. B(C 8,C 7) 1.4011 -0.000295 0.0008 1.4019 9. B(O 9,C 8) 1.3503 -0.000999 0.0006 1.3509 10. B(C 10,C 8) 1.4262 0.000876 -0.0009 1.4254 11. B(O 11,C 10) 1.3697 -0.000785 0.0005 1.3703 12. B(C 12,C 10) 1.3898 -0.000328 0.0007 1.3905 13. B(C 12,C 5) 1.4225 0.000691 -0.0004 1.4221 14. B(H 13,O 0) 0.9802 -0.000342 0.0003 0.9805 15. B(H 14,C 3) 1.1003 0.000026 0.0001 1.1004 16. B(H 15,C 4) 1.1030 0.000079 -0.0000 1.1030 17. B(H 16,C 6) 1.1006 0.000061 -0.0001 1.1005 18. B(H 17,C 7) 1.0995 0.000135 -0.0001 1.0994 19. B(H 18,O 9) 0.9803 -0.000378 0.0004 0.9807 20. B(H 19,O 11) 0.9737 -0.000396 0.0003 0.9740 21. B(H 20,C 12) 1.1014 0.000047 0.0001 1.1015 22. A(C 1,O 0,H 13) 104.38 -0.000360 0.11 104.48 23. A(O 0,C 1,O 2) 121.76 -0.000349 0.14 121.91 24. A(O 2,C 1,C 3) 124.38 0.000090 -0.02 124.36 25. A(O 0,C 1,C 3) 113.85 0.000259 -0.12 113.74 26. A(C 4,C 3,H 14) 122.84 0.000721 -0.17 122.67 27. A(C 1,C 3,C 4) 124.03 -0.000459 0.08 124.11 28. A(C 1,C 3,H 14) 113.12 -0.000262 0.09 113.21 29. A(C 3,C 4,C 5) 127.50 -0.000103 0.02 127.52 30. A(C 3,C 4,H 15) 117.00 0.000138 -0.03 116.96 31. A(C 5,C 4,H 15) 115.50 -0.000035 0.01 115.51 32. A(C 6,C 5,C 12) 118.18 0.000296 -0.06 118.12 33. A(C 4,C 5,C 6) 119.21 -0.000012 -0.01 119.20 34. A(C 4,C 5,C 12) 122.61 -0.000284 0.06 122.68 35. A(C 5,C 6,C 7) 121.59 0.000146 -0.04 121.55 36. A(C 7,C 6,H 16) 119.51 -0.000044 0.01 119.51 37. A(C 5,C 6,H 16) 118.91 -0.000102 0.03 118.94 38. A(C 8,C 7,H 17) 118.59 0.000229 -0.03 118.56 39. A(C 6,C 7,H 17) 121.48 -0.000071 0.00 121.48 40. A(C 6,C 7,C 8) 119.93 -0.000158 0.03 119.96 41. A(O 9,C 8,C 10) 119.57 -0.000079 0.06 119.63 42. A(C 7,C 8,C 10) 119.08 -0.000153 0.06 119.14 43. A(C 7,C 8,O 9) 121.35 0.000232 -0.11 121.24 44. A(C 8,O 9,H 18) 106.76 0.000217 -0.02 106.74 45. A(C 8,C 10,C 12) 120.84 0.000483 -0.13 120.71 46. A(C 8,C 10,O 11) 113.74 -0.000604 0.21 113.94 47. A(O 11,C 10,C 12) 125.42 0.000121 -0.08 125.34 48. A(C 10,O 11,H 19) 110.19 0.000719 -0.17 110.02 49. A(C 10,C 12,H 20) 119.71 0.001050 -0.28 119.43 50. A(C 5,C 12,H 20) 119.91 -0.000436 0.14 120.04 51. A(C 5,C 12,C 10) 120.38 -0.000614 0.14 120.52 52. D(O 2,C 1,O 0,H 13) -0.23 -0.000070 0.34 0.11 53. D(C 3,C 1,O 0,H 13) 179.70 -0.000185 0.40 180.10 54. D(H 14,C 3,C 1,O 0) -179.58 0.000096 -0.29 -179.87 55. D(C 4,C 3,C 1,O 0) 0.76 0.000149 -0.40 0.36 56. D(C 4,C 3,C 1,O 2) -179.31 0.000030 -0.35 -179.66 57. D(H 14,C 3,C 1,O 2) 0.35 -0.000022 -0.23 0.12 58. D(C 5,C 4,C 3,C 1) 179.67 -0.000060 0.09 179.76 59. D(H 15,C 4,C 3,H 14) -179.88 0.000019 -0.07 -179.95 60. D(C 5,C 4,C 3,H 14) 0.04 0.000001 -0.02 0.01 61. D(H 15,C 4,C 3,C 1) -0.24 -0.000042 0.04 -0.20 62. D(C 12,C 5,C 4,H 15) -179.68 0.000017 -0.12 -179.81 63. D(C 6,C 5,C 4,H 15) 0.48 0.000045 -0.22 0.26 64. D(C 12,C 5,C 4,C 3) 0.40 0.000035 -0.17 0.23 65. D(C 6,C 5,C 4,C 3) -179.43 0.000063 -0.27 -179.70 66. D(C 7,C 6,C 5,C 4) 179.79 -0.000021 0.13 179.93 67. D(H 16,C 6,C 5,C 12) 179.97 -0.000004 0.03 180.00 68. D(H 16,C 6,C 5,C 4) -0.19 -0.000032 0.12 -0.07 69. D(C 7,C 6,C 5,C 12) -0.05 0.000007 0.04 -0.01 70. D(H 17,C 7,C 6,H 16) 0.07 0.000022 -0.04 0.03 71. D(C 8,C 7,C 6,H 16) -179.99 0.000007 -0.02 -180.00 72. D(C 8,C 7,C 6,C 5) 0.03 -0.000004 -0.03 0.00 73. D(H 17,C 7,C 6,C 5) -179.91 0.000010 -0.05 -179.96 74. D(C 10,C 8,C 7,H 17) -179.96 0.000009 -0.06 -180.02 75. D(C 10,C 8,C 7,C 6) 0.10 0.000023 -0.09 0.01 76. D(O 9,C 8,C 7,H 17) -0.04 0.000008 -0.05 -0.09 77. D(O 9,C 8,C 7,C 6) -179.99 0.000022 -0.07 -180.06 78. D(H 18,O 9,C 8,C 10) -1.03 -0.000224 0.76 -0.27 79. D(H 18,O 9,C 8,C 7) 179.05 -0.000223 0.75 179.80 80. D(C 12,C 10,C 8,C 7) -0.21 -0.000050 0.19 -0.02 81. D(O 11,C 10,C 8,O 9) -0.02 -0.000031 0.01 -0.01 82. D(O 11,C 10,C 8,C 7) 179.89 -0.000032 0.02 179.92 83. D(C 12,C 10,C 8,O 9) 179.87 -0.000049 0.18 180.05 84. D(H 19,O 11,C 10,C 12) -0.60 -0.000013 -0.42 -1.02 85. D(H 19,O 11,C 10,C 8) 179.28 -0.000032 -0.24 179.04 86. D(H 20,C 12,C 10,O 11) -0.12 -0.000023 0.14 0.02 87. D(H 20,C 12,C 10,C 8) 180.00 -0.000002 -0.06 179.94 88. D(C 5,C 12,C 10,O 11) -179.92 0.000032 0.02 -179.91 89. D(C 5,C 12,C 10,C 8) 0.20 0.000053 -0.18 0.01 90. D(H 20,C 12,C 5,C 6) -179.87 0.000021 -0.07 -179.94 91. D(H 20,C 12,C 5,C 4) 0.30 0.000049 -0.16 0.13 92. D(C 10,C 12,C 5,C 6) -0.07 -0.000031 0.07 -0.00 93. D(C 10,C 12,C 5,C 4) -179.90 -0.000003 -0.03 -179.93 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.742 %) Internal coordinates : 0.000 s ( 0.906 %) B/P matrices and projection : 0.001 s (34.734 %) Hessian update/contruction : 0.000 s (11.084 %) Making the step : 0.001 s (32.592 %) Converting the step to Cartesian: 0.000 s ( 2.925 %) Storing new data : 0.000 s ( 1.030 %) Checking convergence : 0.000 s ( 1.319 %) Final printing : 0.000 s (14.627 %) Total time : 0.002 s Time for energy+gradient : 5.458 s Time for complete geometry iter : 5.991 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.241649 0.619139 -0.492879 C -3.769640 -0.627789 -0.193902 O -4.519683 -1.578325 -0.019087 C -2.302906 -0.700757 -0.107866 C -1.472804 0.362344 -0.296851 C -0.018383 0.375781 -0.225138 C 0.672350 1.590007 -0.447518 C 2.069810 1.659341 -0.389020 C 2.816639 0.507541 -0.104641 O 4.165671 0.544761 -0.043102 C 2.134654 -0.723464 0.121507 O 2.966434 -1.779263 0.388022 C 0.746931 -0.787725 0.062641 H -5.216211 0.513799 -0.514224 H -1.932093 -1.708853 0.130973 H -1.945841 1.330728 -0.531404 H 0.093359 2.498759 -0.671312 H 2.605517 2.603809 -0.561500 H 4.463842 -0.364885 0.169838 H 2.442422 -2.584648 0.547616 H 0.241581 -1.750300 0.240039 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -8.015555 1.170003 -0.931407 1 C 6.0000 0 12.011 -7.123588 -1.186349 -0.366422 2 O 8.0000 0 15.999 -8.540963 -2.982602 -0.036069 3 C 6.0000 0 12.011 -4.351862 -1.324238 -0.203836 4 C 6.0000 0 12.011 -2.783197 0.684730 -0.560967 5 C 6.0000 0 12.011 -0.034738 0.710123 -0.425449 6 C 6.0000 0 12.011 1.270557 3.004678 -0.845686 7 C 6.0000 0 12.011 3.911374 3.135700 -0.735142 8 C 6.0000 0 12.011 5.322676 0.959113 -0.197743 9 O 8.0000 0 15.999 7.871976 1.029449 -0.081451 10 C 6.0000 0 12.011 4.033911 -1.367150 0.229615 11 O 8.0000 0 15.999 5.605747 -3.362321 0.733256 12 C 6.0000 0 12.011 1.411494 -1.488585 0.118375 13 H 1.0000 0 1.008 -9.857210 0.970940 -0.971743 14 H 1.0000 0 1.008 -3.651126 -3.229263 0.247503 15 H 1.0000 0 1.008 -3.677107 2.514712 -1.004209 16 H 1.0000 0 1.008 0.176423 4.721971 -1.268596 17 H 1.0000 0 1.008 4.923713 4.920487 -1.061081 18 H 1.0000 0 1.008 8.435440 -0.689532 0.320947 19 H 1.0000 0 1.008 4.615509 -4.884278 1.034845 20 H 1.0000 0 1.008 0.456522 -3.307588 0.453608 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.366385355175 0.00000000 0.00000000 O 2 1 0 1.223373503573 121.90611103 0.00000000 C 2 1 3 1.471065822796 113.73386182 179.98729938 C 4 2 1 1.361971704516 124.11516612 0.35745358 C 5 4 2 1.456250351243 127.52368650 179.76445012 C 6 5 4 1.414535032129 119.20107956 180.30243131 C 7 6 5 1.400401315792 121.54829639 179.92626081 C 8 7 6 1.401880452505 119.96101811 0.00000000 O 9 8 7 1.350947257737 121.23722590 179.93909123 C 9 8 7 1.425349303234 119.13534152 0.00000000 O 11 9 8 1.370255419967 113.94573737 179.91521379 C 11 9 8 1.390456795658 120.71215260 0.00000000 H 1 2 3 0.980470401396 104.48225808 0.11352489 H 4 2 1 1.100365488877 113.21211213 180.13040570 H 5 4 2 1.102972631466 116.96386306 359.80287790 H 7 6 5 1.100520376903 118.93922061 359.93187126 H 8 7 6 1.099432757661 121.48079990 180.03449482 H 10 9 8 0.980665636675 106.73553705 179.79918086 H 12 11 9 0.974014145323 110.02375020 179.04434613 H 13 11 9 1.101543766541 119.43462415 179.94769286 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.582094114682 0.00000000 0.00000000 O 2 1 0 2.311840881248 121.90611103 0.00000000 C 2 1 3 2.779911530057 113.73386182 179.98729938 C 4 2 1 2.573753523684 124.11516612 0.35745358 C 5 4 2 2.751914346275 127.52368650 179.76445012 C 6 5 4 2.673083817561 119.20107956 180.30243131 C 7 6 5 2.646374964431 121.54829639 179.92626081 C 8 7 6 2.649170127732 119.96101811 0.00000000 O 9 8 7 2.552920338494 121.23722590 179.93909123 C 9 8 7 2.693519828288 119.13534152 0.00000000 O 11 9 8 2.589407477259 113.94573737 179.91521379 C 11 9 8 2.627582544844 120.71215260 0.00000000 H 1 2 3 1.852820541054 104.48225808 0.11352489 H 4 2 1 2.079389421196 113.21211213 180.13040570 H 5 4 2 2.084316206682 116.96386306 359.80287790 H 7 6 5 2.079682117147 118.93922061 359.93187126 H 8 7 6 2.077626814640 121.48079990 180.03449482 H 10 9 8 1.853189482264 106.73553705 179.79918086 H 12 11 9 1.840619985226 110.02375020 179.04434613 H 13 11 9 2.081616043291 119.43462415 179.94769286 ************************************************************ * 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 ... 21 Number of basis functions ... 222 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 ... 725 # of shells in Aux-J ... 235 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 ... 4229 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 10837 la=0 lb=0: 1254 shell pairs la=1 lb=0: 1538 shell pairs la=1 lb=1: 495 shell pairs la=2 lb=0: 541 shell pairs la=2 lb=1: 337 shell pairs la=2 lb=2: 64 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.18 MB left = 4086.82 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.325522154250 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.280e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104056 Total number of batches ... 1635 Average number of points per batch ... 63 Average number of grid points per atom ... 4955 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 28.1 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: 12.2 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 -647.4694289373088623 0.00e+00 1.45e-04 1.51e-03 5.25e-03 0.700 0.2 Warning: op=0 Small HOMO/LUMO gap ( 0.100) - skipping pre-diagonalization Will do a full diagonalization 2 -647.4694654976968877 -3.66e-05 1.40e-04 1.42e-03 4.07e-03 0.700 0.1 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -647.4694936538290904 -2.82e-05 3.34e-04 3.30e-03 2.89e-03 0.1 *** Restarting incremental Fock matrix formation *** 4 -647.4695585377129419 -6.49e-05 6.07e-05 6.40e-04 8.84e-05 0.1 5 -647.4695569327840303 1.60e-06 4.50e-05 5.55e-04 2.92e-04 0.1 6 -647.4695588158564306 -1.88e-06 1.69e-05 1.50e-04 3.30e-05 0.1 7 -647.4695587000779824 1.16e-07 1.23e-05 1.13e-04 7.65e-05 0.1 8 -647.4695588378182265 -1.38e-07 7.83e-06 6.76e-05 1.65e-05 0.1 9 -647.4695588174114391 2.04e-08 5.53e-06 4.67e-05 3.41e-05 0.1 10 -647.4695588369287407 -1.95e-08 2.35e-06 2.96e-05 4.28e-06 0.1 11 -647.4695588382929827 -1.36e-09 1.52e-06 2.07e-05 8.27e-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 : -647.46955883586054 Eh -17618.54241 eV Components: Nuclear Repulsion : 717.32552215424960 Eh 19519.41981 eV Electronic Energy : -1364.79508099011014 Eh -37137.96221 eV One Electron Energy: -2306.13579901915682 Eh -62753.14540 eV Two Electron Energy: 941.34071802904668 Eh 25615.18319 eV Virial components: Potential Energy : -1289.15872116855326 Eh -35079.79223 eV Kinetic Energy : 641.68916233269272 Eh 17461.24982 eV Virial Ratio : 2.00900809432741 DFT components: N(Alpha) : 47.000007484872 electrons N(Beta) : 47.000007484872 electrons N(Total) : 94.000014969745 electrons E(X) : -82.111099256780 Eh E(C) : -3.180912952973 Eh E(XC) : -85.292012209753 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3642e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.0734e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5217e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8858e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.2693e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.4237e-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: 13.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022689010 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -647.492247845780 ------------------------- -------------------- ************************************************************ * 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 O : -0.000238502 0.000126783 -0.000040068 2 C : -0.000279435 -0.000062765 -0.000000127 3 O : -0.000203182 -0.000163301 0.000026212 4 C : -0.000280708 -0.000147825 0.000017436 5 C : -0.000199409 0.000087927 -0.000030155 6 C : -0.000076737 0.000107223 -0.000027699 7 C : -0.000022068 0.000378124 -0.000082042 8 C : 0.000175157 0.000354898 -0.000066430 9 C : 0.000293231 0.000064196 0.000001574 10 O : 0.000401684 0.000063672 0.000007386 11 C : 0.000250920 -0.000205224 0.000056571 12 O : 0.000196572 -0.000343722 0.000083022 13 C : 0.000027740 -0.000243462 0.000052552 14 H : -0.000056407 0.000003019 -0.000003378 15 H : -0.000073248 -0.000090851 0.000016078 16 H : -0.000071316 0.000062422 -0.000017437 17 H : -0.000015160 0.000135210 -0.000029646 18 H : 0.000054487 0.000112540 -0.000021064 19 H : 0.000076950 -0.000000455 0.000004136 20 H : 0.000035514 -0.000105873 0.000025112 21 H : 0.000003919 -0.000132539 0.000027965 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 ... 0.0011804833 RMS gradient ... 0.0001487269 MAX gradient ... 0.0004016836 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000173880 -0.000168748 -0.000017754 2 C : -0.000251959 0.000335184 0.000068686 3 O : 0.000048179 -0.000048676 -0.000009922 4 C : -0.000207179 -0.000677328 0.000017675 5 C : 0.000245838 0.000699520 -0.000076527 6 C : -0.000138804 0.000595344 -0.000165757 7 C : -0.000386233 0.000032944 0.000024845 8 C : 0.000451246 0.000130235 -0.000017360 9 C : 0.000952899 0.000388897 0.000066675 10 O : -0.000776079 -0.000077335 -0.000112903 11 C : 0.000038551 -0.000343676 0.000099899 12 O : -0.000581672 0.000031596 -0.000149250 13 C : 0.000639361 -0.001089443 0.000253570 14 H : 0.000110174 -0.000082229 0.000048114 15 H : -0.000203264 -0.000121002 0.000021828 16 H : 0.000002972 0.000051043 -0.000064347 17 H : 0.000001432 0.000035877 -0.000018487 18 H : -0.000097184 0.000166494 -0.000021412 19 H : 0.000052193 0.000000103 0.000020525 20 H : 0.000245681 0.000009319 0.000092887 21 H : -0.000320033 0.000131882 -0.000060987 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000495935 0.0001049117 -0.0005245505 Norm of the Cartesian gradient ... 0.0024960446 RMS gradient ... 0.0003144721 MAX gradient ... 0.0010894428 ------- TIMINGS ------- Total SCF gradient time .... 0.748 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.048 sec ( 6.5%) RI-J Coulomb gradient .... 0.206 sec ( 27.6%) XC gradient .... 0.454 sec ( 60.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 Number of internal coordinates .... 93 Current Energy .... -647.492247846 Eh Current gradient norm .... 0.002496045 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 .... 0.999626961 Lowest eigenvalues of augmented Hessian: -0.000012877 0.004175918 0.015620274 0.017839391 0.021285132 Length of the computed step .... 0.027322061 The final length of the internal step .... 0.027322061 Converting the step to Cartesian space: Initial RMS(Int)= 0.0028331657 Transforming coordinates: Iter 0: RMS(Cart)= 0.0037777600 RMS(Int)= 1.1271965580 done Storing new coordinates .... done The predicted energy change is .... -0.000006443 Previously predicted energy change .... -0.000020522 Actually observed energy change .... -0.000024687 Ratio of predicted to observed change .... 1.202936518 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000246869 0.0000050000 NO RMS gradient 0.0001948415 0.0001000000 NO MAX gradient 0.0008330758 0.0003000000 NO RMS step 0.0028331657 0.0020000000 NO MAX step 0.0173509454 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.14 Max(Dihed) 0.99 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,O 0) 1.3664 -0.000344 0.0003 1.3667 2. B(O 2,C 1) 1.2234 0.000010 -0.0001 1.2233 3. B(C 3,C 1) 1.4711 -0.000086 0.0005 1.4716 4. B(C 4,C 3) 1.3620 0.000833 -0.0005 1.3614 5. B(C 5,C 4) 1.4563 0.000080 -0.0002 1.4560 6. B(C 6,C 5) 1.4145 0.000040 0.0001 1.4147 7. B(C 7,C 6) 1.4004 0.000322 -0.0004 1.4000 8. B(C 8,C 7) 1.4019 0.000228 -0.0001 1.4018 9. B(O 9,C 8) 1.3509 -0.000729 0.0010 1.3520 10. B(C 10,C 8) 1.4253 0.000661 -0.0008 1.4245 11. B(O 11,C 10) 1.3703 -0.000248 0.0002 1.3705 12. B(C 12,C 10) 1.3905 -0.000022 0.0002 1.3906 13. B(C 12,C 5) 1.4221 0.000711 -0.0008 1.4213 14. B(H 13,O 0) 0.9805 -0.000100 0.0001 0.9806 15. B(H 14,C 3) 1.1004 0.000050 -0.0001 1.1003 16. B(H 15,C 4) 1.1030 0.000056 -0.0001 1.1029 17. B(H 16,C 6) 1.1005 0.000034 -0.0001 1.1005 18. B(H 17,C 7) 1.0994 0.000100 -0.0002 1.0993 19. B(H 18,O 9) 0.9807 0.000015 -0.0000 0.9806 20. B(H 19,O 11) 0.9740 -0.000129 0.0002 0.9742 21. B(H 20,C 12) 1.1015 0.000020 0.0000 1.1016 22. A(C 1,O 0,H 13) 104.48 -0.000199 0.06 104.54 23. A(O 0,C 1,O 2) 121.91 0.000136 0.01 121.92 24. A(O 2,C 1,C 3) 124.36 -0.000026 -0.00 124.36 25. A(O 0,C 1,C 3) 113.73 -0.000111 -0.01 113.72 26. A(C 4,C 3,H 14) 122.67 0.000349 -0.10 122.57 27. A(C 1,C 3,C 4) 124.12 -0.000217 0.05 124.17 28. A(C 1,C 3,H 14) 113.21 -0.000133 0.05 113.26 29. A(C 3,C 4,C 5) 127.52 0.000003 0.01 127.53 30. A(C 3,C 4,H 15) 116.96 0.000025 -0.01 116.95 31. A(C 5,C 4,H 15) 115.51 -0.000027 0.01 115.52 32. A(C 6,C 5,C 12) 118.12 0.000198 -0.04 118.08 33. A(C 4,C 5,C 6) 119.20 -0.000059 0.01 119.21 34. A(C 4,C 5,C 12) 122.68 -0.000139 0.04 122.71 35. A(C 5,C 6,C 7) 121.55 0.000008 -0.01 121.53 36. A(C 7,C 6,H 16) 119.51 -0.000023 0.01 119.52 37. A(C 5,C 6,H 16) 118.94 0.000016 0.01 118.95 38. A(C 8,C 7,H 17) 118.56 0.000228 -0.05 118.50 39. A(C 6,C 7,H 17) 121.48 -0.000125 0.03 121.51 40. A(C 6,C 7,C 8) 119.96 -0.000104 0.03 119.99 41. A(O 9,C 8,C 10) 119.63 -0.000039 0.02 119.65 42. A(C 7,C 8,C 10) 119.14 0.000088 -0.00 119.13 43. A(C 7,C 8,O 9) 121.24 -0.000049 -0.02 121.21 44. A(C 8,O 9,H 18) 106.74 0.000095 -0.01 106.73 45. A(C 8,C 10,C 12) 120.71 0.000029 -0.04 120.67 46. A(C 8,C 10,O 11) 113.95 0.000081 0.03 113.97 47. A(O 11,C 10,C 12) 125.34 -0.000111 0.02 125.36 48. A(C 10,O 11,H 19) 110.02 0.000399 -0.11 109.91 49. A(C 10,C 12,H 20) 119.43 0.000473 -0.14 119.29 50. A(C 5,C 12,H 20) 120.04 -0.000253 0.07 120.12 51. A(C 5,C 12,C 10) 120.52 -0.000219 0.07 120.59 52. D(O 2,C 1,O 0,H 13) 0.11 0.000039 0.07 0.18 53. D(C 3,C 1,O 0,H 13) -179.90 -0.000002 0.06 -179.84 54. D(H 14,C 3,C 1,O 0) -179.87 0.000015 -0.07 -179.94 55. D(C 4,C 3,C 1,O 0) 0.36 0.000059 -0.19 0.17 56. D(C 4,C 3,C 1,O 2) -179.66 0.000017 -0.19 -179.85 57. D(H 14,C 3,C 1,O 2) 0.12 -0.000027 -0.08 0.04 58. D(C 5,C 4,C 3,C 1) 179.76 -0.000050 0.10 179.86 59. D(H 15,C 4,C 3,H 14) -179.95 -0.000001 -0.03 -179.98 60. D(C 5,C 4,C 3,H 14) 0.01 -0.000001 -0.02 -0.01 61. D(H 15,C 4,C 3,C 1) -0.20 -0.000051 0.09 -0.10 62. D(C 12,C 5,C 4,H 15) -179.81 0.000020 -0.13 -179.93 63. D(C 6,C 5,C 4,H 15) 0.26 0.000029 -0.16 0.10 64. D(C 12,C 5,C 4,C 3) 0.23 0.000019 -0.13 0.10 65. D(C 6,C 5,C 4,C 3) -179.70 0.000028 -0.17 -179.87 66. D(C 7,C 6,C 5,C 4) 179.93 0.000008 0.01 179.94 67. D(H 16,C 6,C 5,C 12) 180.00 0.000003 0.00 180.00 68. D(H 16,C 6,C 5,C 4) -0.07 -0.000006 0.04 -0.03 69. D(C 7,C 6,C 5,C 12) -0.01 0.000016 -0.03 -0.03 70. D(H 17,C 7,C 6,H 16) 0.03 0.000007 -0.03 -0.00 71. D(C 8,C 7,C 6,H 16) 180.00 0.000012 -0.03 179.97 72. D(C 8,C 7,C 6,C 5) 0.00 -0.000002 0.01 0.01 73. D(H 17,C 7,C 6,C 5) -179.97 -0.000007 -0.00 -179.97 74. D(C 10,C 8,C 7,H 17) 179.98 -0.000006 0.00 179.98 75. D(C 10,C 8,C 7,C 6) 0.01 -0.000011 -0.00 0.00 76. D(O 9,C 8,C 7,H 17) -0.09 -0.000030 0.05 -0.04 77. D(O 9,C 8,C 7,C 6) 179.94 -0.000035 0.05 179.99 78. D(H 18,O 9,C 8,C 10) -0.27 -0.000030 0.32 0.05 79. D(H 18,O 9,C 8,C 7) 179.80 -0.000006 0.27 180.07 80. D(C 12,C 10,C 8,C 7) -0.02 0.000008 0.02 0.00 81. D(O 11,C 10,C 8,O 9) -0.02 0.000023 -0.00 -0.02 82. D(O 11,C 10,C 8,C 7) 179.92 -0.000001 0.05 179.96 83. D(C 12,C 10,C 8,O 9) -179.95 0.000032 -0.03 -179.98 84. D(H 19,O 11,C 10,C 12) -1.03 -0.000079 0.99 -0.03 85. D(H 19,O 11,C 10,C 8) 179.04 -0.000070 0.97 180.02 86. D(H 20,C 12,C 10,O 11) 0.02 -0.000004 0.02 0.04 87. D(H 20,C 12,C 10,C 8) 179.95 -0.000013 0.04 179.99 88. D(C 5,C 12,C 10,O 11) -179.91 0.000016 -0.06 -179.97 89. D(C 5,C 12,C 10,C 8) 0.02 0.000007 -0.04 -0.03 90. D(H 20,C 12,C 5,C 6) -179.94 0.000001 -0.04 -179.97 91. D(H 20,C 12,C 5,C 4) 0.14 0.000010 -0.08 0.06 92. D(C 10,C 12,C 5,C 6) -0.00 -0.000019 0.04 0.04 93. D(C 10,C 12,C 5,C 4) -179.93 -0.000010 0.01 -179.93 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.983 %) Internal coordinates : 0.000 s ( 0.928 %) B/P matrices and projection : 0.001 s (40.142 %) Hessian update/contruction : 0.000 s (11.961 %) Making the step : 0.001 s (29.547 %) Converting the step to Cartesian: 0.000 s ( 2.622 %) Storing new data : 0.000 s ( 0.983 %) Checking convergence : 0.000 s ( 1.147 %) Final printing : 0.000 s (11.578 %) Total time : 0.002 s Time for energy+gradient : 5.210 s Time for complete geometry iter : 5.808 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.243108 0.619172 -0.490994 C -3.770066 -0.628493 -0.195308 O -4.519087 -1.580509 -0.024615 C -2.302851 -0.699974 -0.107581 C -1.472928 0.362779 -0.295397 C -0.018719 0.376081 -0.223774 C 0.672456 1.589766 -0.448496 C 2.069580 1.658375 -0.390300 C 2.816337 0.507083 -0.104122 O 4.166372 0.545081 -0.042151 C 2.134682 -0.722748 0.124266 O 2.966057 -1.778487 0.393403 C 0.746750 -0.786086 0.065228 H -5.217822 0.514096 -0.513168 H -1.930370 -1.707746 0.129776 H -1.946027 1.331282 -0.528993 H 0.093864 2.498428 -0.673346 H 2.606164 2.601851 -0.564505 H 4.465037 -0.365049 0.167826 H 2.440661 -2.585875 0.539036 H 0.243017 -1.749026 0.245408 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -8.018311 1.170065 -0.927844 1 C 6.0000 0 12.011 -7.124393 -1.187679 -0.369079 2 O 8.0000 0 15.999 -8.539837 -2.986730 -0.046516 3 C 6.0000 0 12.011 -4.351757 -1.322758 -0.203298 4 C 6.0000 0 12.011 -2.783431 0.685553 -0.558220 5 C 6.0000 0 12.011 -0.035374 0.710689 -0.422872 6 C 6.0000 0 12.011 1.270758 3.004222 -0.847534 7 C 6.0000 0 12.011 3.910939 3.133875 -0.737559 8 C 6.0000 0 12.011 5.322106 0.958248 -0.196761 9 O 8.0000 0 15.999 7.873302 1.030053 -0.079654 10 C 6.0000 0 12.011 4.033964 -1.365795 0.234829 11 O 8.0000 0 15.999 5.605035 -3.360854 0.743423 12 C 6.0000 0 12.011 1.411153 -1.485488 0.123262 13 H 1.0000 0 1.008 -9.860255 0.971501 -0.969748 14 H 1.0000 0 1.008 -3.647871 -3.227172 0.245241 15 H 1.0000 0 1.008 -3.677457 2.515758 -0.999651 16 H 1.0000 0 1.008 0.177377 4.721344 -1.272440 17 H 1.0000 0 1.008 4.924937 4.916786 -1.066761 18 H 1.0000 0 1.008 8.437696 -0.689843 0.317145 19 H 1.0000 0 1.008 4.612182 -4.886595 1.018630 20 H 1.0000 0 1.008 0.459235 -3.305180 0.463754 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.366698534246 0.00000000 0.00000000 O 2 1 0 1.223316635418 121.91825773 0.00000000 C 2 1 3 1.471573104430 113.72429977 179.98019336 C 4 2 1 1.361429386853 124.16993301 0.17113088 C 5 4 2 1.456032636787 127.53009721 179.86508997 C 6 5 4 1.414657131632 119.20876847 180.13206408 C 7 6 5 1.400016993411 121.53457044 179.93665592 C 8 7 6 1.401791599067 119.99026153 0.00000000 O 9 8 7 1.351990055148 121.21299492 179.98353674 C 9 8 7 1.424534536761 119.13479922 0.00000000 O 11 9 8 1.370476146805 113.97008905 179.95751263 C 11 9 8 1.390630092652 120.67031999 0.00000000 H 1 2 3 0.980612462124 104.54319391 0.18428967 H 4 2 1 1.100311497891 113.25783609 180.05553844 H 5 4 2 1.102898766933 116.95040370 359.89652889 H 7 6 5 1.100451546764 118.94599777 359.97245629 H 8 7 6 1.099280393338 121.50599645 180.03115070 H 10 9 8 0.980626115430 106.72958022 180.06569583 H 12 11 9 0.974229742678 109.91480576 180.01747283 H 13 11 9 1.101574057574 119.29248510 179.98755422 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.582685937357 0.00000000 0.00000000 O 2 1 0 2.311733416009 121.91825773 0.00000000 C 2 1 3 2.780870153416 113.72429977 179.98019336 C 4 2 1 2.572728691824 124.16993301 0.17113088 C 5 4 2 2.751502925578 127.53009721 179.86508997 C 6 5 4 2.673314552183 119.20876847 180.13206408 C 7 6 5 2.645648700382 121.53457044 179.93665592 C 8 7 6 2.649002219068 119.99026153 0.00000000 O 9 8 7 2.554890940014 121.21299492 179.98353674 C 9 8 7 2.691980142791 119.13479922 0.00000000 O 11 9 8 2.589824590534 113.97008905 179.95751263 C 11 9 8 2.627910028702 120.67031999 0.00000000 H 1 2 3 1.853088996925 104.54319391 0.18428967 H 4 2 1 2.079287393018 113.25783609 180.05553844 H 5 4 2 2.084176622942 116.95040370 359.89652889 H 7 6 5 2.079552047033 118.94599777 359.97245629 H 8 7 6 2.077338887799 121.50599645 180.03115070 H 10 9 8 1.853114797933 106.72958022 180.06569583 H 12 11 9 1.841027405183 109.91480576 180.01747283 H 13 11 9 2.081673285048 119.29248510 179.98755422 ************************************************************ * 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 ... 21 Number of basis functions ... 222 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 ... 725 # of shells in Aux-J ... 235 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 ... 4229 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 10836 la=0 lb=0: 1254 shell pairs la=1 lb=0: 1538 shell pairs la=1 lb=1: 495 shell pairs la=2 lb=0: 541 shell pairs la=2 lb=1: 337 shell pairs la=2 lb=2: 64 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.18 MB left = 4086.82 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.306748708245 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.273e-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 ... 0.005 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 ... 104055 Total number of batches ... 1636 Average number of points per batch ... 63 Average number of grid points per atom ... 4955 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 28.1 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: 12.2 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 -647.4695132559099875 0.00e+00 9.85e-05 1.92e-03 3.92e-03 0.700 0.1 Warning: op=0 Small HOMO/LUMO gap ( 0.100) - skipping pre-diagonalization Will do a full diagonalization *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -647.4695282638426761 -1.50e-05 3.16e-04 5.98e-03 2.85e-03 0.1 *** Restarting incremental Fock matrix formation *** 3 -647.4695657335598753 -3.75e-05 3.68e-05 3.20e-04 9.60e-05 0.1 4 -647.4695657498737091 -1.63e-08 2.44e-05 3.10e-04 1.02e-04 0.1 5 -647.4695658977477706 -1.48e-07 1.92e-05 1.80e-04 6.94e-05 0.2 6 -647.4695659627709574 -6.50e-08 1.15e-05 9.55e-05 3.23e-05 0.1 7 -647.4695659845317550 -2.18e-08 1.02e-05 8.59e-05 2.93e-05 0.2 8 -647.4695659974515820 -1.29e-08 7.43e-06 8.33e-05 2.04e-05 0.1 9 -647.4695660066747678 -9.22e-09 5.93e-06 4.97e-05 1.36e-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 : -647.46956601363445 Eh -17618.54260 eV Components: Nuclear Repulsion : 717.30674870824464 Eh 19518.90895 eV Electronic Energy : -1364.77631472187909 Eh -37137.45156 eV One Electron Energy: -2306.09772094475875 Eh -62752.10924 eV Two Electron Energy: 941.32140622287966 Eh 25614.65769 eV Virial components: Potential Energy : -1289.16037389496569 Eh -35079.83720 eV Kinetic Energy : 641.69080788133112 Eh 17461.29460 eV Virial Ratio : 2.00900551801791 DFT components: N(Alpha) : 47.000008105722 electrons N(Beta) : 47.000008105722 electrons N(Total) : 94.000016211443 electrons E(X) : -82.111336253367 Eh E(C) : -3.180898201176 Eh E(XC) : -85.292234454543 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.2232e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9667e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.9272e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8518e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3585e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4915e-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: 13.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022689298 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -647.492255311289 ------------------------- -------------------- ************************************************************ * 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 ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000238622 0.000126794 -0.000039724 2 C : -0.000279379 -0.000062896 -0.000000370 3 O : -0.000203093 -0.000163572 0.000025547 4 C : -0.000280685 -0.000147720 0.000017381 5 C : -0.000199395 0.000088027 -0.000029788 6 C : -0.000076872 0.000107295 -0.000027514 7 C : -0.000021990 0.000377903 -0.000082531 8 C : 0.000175121 0.000354573 -0.000067017 9 C : 0.000293198 0.000064097 0.000001525 10 O : 0.000401692 0.000063702 0.000007262 11 C : 0.000250890 -0.000205116 0.000056988 12 O : 0.000196296 -0.000343743 0.000083894 13 C : 0.000027734 -0.000242894 0.000053147 14 H : -0.000056413 0.000003067 -0.000003409 15 H : -0.000073198 -0.000090808 0.000015916 16 H : -0.000071299 0.000062457 -0.000017281 17 H : -0.000015145 0.000135188 -0.000029850 18 H : 0.000054563 0.000112491 -0.000021280 19 H : 0.000076961 -0.000000426 0.000004098 20 H : 0.000035648 -0.000105928 0.000024549 21 H : 0.000003986 -0.000132492 0.000028457 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 ... 0.0011802938 RMS gradient ... 0.0001487030 MAX gradient ... 0.0004016915 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000120480 -0.000026425 -0.000083350 2 C : -0.000345423 0.000182310 0.000071917 3 O : 0.000014253 -0.000099709 -0.000026676 4 C : 0.000181640 -0.000265106 0.000012248 5 C : 0.000270450 0.000258440 -0.000010442 6 C : -0.000214637 0.000229108 -0.000011410 7 C : -0.000160943 0.000034202 -0.000043113 8 C : 0.000194032 0.000031096 -0.000015395 9 C : -0.000038326 0.000084110 -0.000024333 10 O : -0.000014713 -0.000066679 0.000019088 11 C : 0.000040443 -0.000179555 0.000111203 12 O : -0.000131429 0.000131642 -0.000057405 13 C : 0.000324197 -0.000338115 0.000039297 14 H : -0.000059574 0.000007438 0.000056105 15 H : -0.000073072 -0.000024800 0.000007171 16 H : -0.000010495 -0.000022849 -0.000024199 17 H : 0.000025251 0.000006358 0.000005012 18 H : -0.000095376 0.000038094 0.000006522 19 H : 0.000086238 -0.000006777 -0.000023729 20 H : 0.000037996 -0.000059257 0.000020055 21 H : -0.000150993 0.000086474 -0.000028566 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000416254 0.0001178436 -0.0005205206 Norm of the Cartesian gradient ... 0.0009948478 RMS gradient ... 0.0001253390 MAX gradient ... 0.0003454229 ------- TIMINGS ------- Total SCF gradient time .... 0.710 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.039 sec ( 5.5%) RI-J Coulomb gradient .... 0.198 sec ( 27.8%) XC gradient .... 0.431 sec ( 60.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 21 Number of internal coordinates .... 93 Current Energy .... -647.492255311 Eh Current gradient norm .... 0.000994848 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 .... 0.999986783 Lowest eigenvalues of augmented Hessian: -0.000001891 0.004369373 0.015195296 0.017825484 0.021412867 Length of the computed step .... 0.005141504 The final length of the internal step .... 0.005141504 Converting the step to Cartesian space: Initial RMS(Int)= 0.0005331492 Transforming coordinates: Iter 0: RMS(Cart)= 0.0010734156 RMS(Int)= 1.4567304598 done Storing new coordinates .... done The predicted energy change is .... -0.000000945 Previously predicted energy change .... -0.000006443 Actually observed energy change .... -0.000007466 Ratio of predicted to observed change .... 1.158650980 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000074655 0.0000050000 NO RMS gradient 0.0000735756 0.0001000000 YES MAX gradient 0.0002987026 0.0003000000 YES RMS step 0.0005331492 0.0020000000 YES MAX step 0.0020508013 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.06 Max(Dihed) 0.12 Max(Improp) 0.00 --------------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3667 -0.000043 0.0001 1.3668 2. B(O 2,C 1) 1.2233 0.000068 -0.0001 1.2233 3. B(C 3,C 1) 1.4716 0.000269 -0.0002 1.4714 4. B(C 4,C 3) 1.3614 0.000299 -0.0003 1.3611 5. B(C 5,C 4) 1.4560 -0.000100 0.0001 1.4561 6. B(C 6,C 5) 1.4147 -0.000022 0.0001 1.4147 7. B(C 7,C 6) 1.4000 0.000087 -0.0001 1.3999 8. B(C 8,C 7) 1.4018 0.000098 -0.0001 1.4017 9. B(O 9,C 8) 1.3520 0.000069 0.0001 1.3521 10. B(C 10,C 8) 1.4245 0.000149 -0.0003 1.4243 11. B(O 11,C 10) 1.3705 -0.000122 0.0002 1.3707 12. B(C 12,C 10) 1.3906 -0.000007 0.0000 1.3907 13. B(C 12,C 5) 1.4213 0.000265 -0.0004 1.4209 14. B(H 13,O 0) 0.9806 0.000058 -0.0000 0.9806 15. B(H 14,C 3) 1.1003 0.000002 -0.0000 1.1003 16. B(H 15,C 4) 1.1029 -0.000012 0.0000 1.1029 17. B(H 16,C 6) 1.1005 -0.000007 0.0000 1.1005 18. B(H 17,C 7) 1.0993 -0.000014 0.0000 1.0993 19. B(H 18,O 9) 0.9806 0.000023 0.0000 0.9806 20. B(H 19,O 11) 0.9742 0.000027 0.0000 0.9742 21. B(H 20,C 12) 1.1016 -0.000012 0.0000 1.1016 22. A(C 1,O 0,H 13) 104.54 -0.000010 0.01 104.55 23. A(O 0,C 1,O 2) 121.92 0.000091 -0.01 121.91 24. A(O 2,C 1,C 3) 124.36 -0.000072 0.01 124.37 25. A(O 0,C 1,C 3) 113.72 -0.000019 -0.00 113.72 26. A(C 4,C 3,H 14) 122.57 0.000107 -0.04 122.54 27. A(C 1,C 3,C 4) 124.17 -0.000056 0.02 124.19 28. A(C 1,C 3,H 14) 113.26 -0.000051 0.02 113.27 29. A(C 3,C 4,C 5) 127.53 0.000042 -0.00 127.53 30. A(C 3,C 4,H 15) 116.95 -0.000043 0.01 116.96 31. A(C 5,C 4,H 15) 115.52 0.000000 -0.00 115.52 32. A(C 6,C 5,C 12) 118.08 0.000048 -0.01 118.06 33. A(C 4,C 5,C 6) 119.21 -0.000015 0.00 119.21 34. A(C 4,C 5,C 12) 122.71 -0.000033 0.01 122.72 35. A(C 5,C 6,C 7) 121.53 -0.000029 0.00 121.54 36. A(C 7,C 6,H 16) 119.52 -0.000008 0.00 119.52 37. A(C 5,C 6,H 16) 118.95 0.000037 -0.01 118.94 38. A(C 8,C 7,H 17) 118.50 0.000109 -0.03 118.47 39. A(C 6,C 7,H 17) 121.51 -0.000107 0.02 121.53 40. A(C 6,C 7,C 8) 119.99 -0.000002 0.00 119.99 41. A(O 9,C 8,C 10) 119.65 -0.000026 0.01 119.66 42. A(C 7,C 8,C 10) 119.13 0.000048 -0.01 119.13 43. A(C 7,C 8,O 9) 121.21 -0.000021 0.00 121.21 44. A(C 8,O 9,H 18) 106.73 0.000153 -0.04 106.69 45. A(C 8,C 10,C 12) 120.67 -0.000047 -0.00 120.67 46. A(C 8,C 10,O 11) 113.97 -0.000014 0.01 113.98 47. A(O 11,C 10,C 12) 125.36 0.000060 -0.01 125.35 48. A(C 10,O 11,H 19) 109.91 0.000123 -0.05 109.87 49. A(C 10,C 12,H 20) 119.29 0.000190 -0.06 119.23 50. A(C 5,C 12,H 20) 120.12 -0.000172 0.05 120.16 51. A(C 5,C 12,C 10) 120.59 -0.000018 0.01 120.61 52. D(O 2,C 1,O 0,H 13) 0.18 0.000068 -0.12 0.07 53. D(C 3,C 1,O 0,H 13) -179.84 0.000031 -0.08 -179.92 54. D(H 14,C 3,C 1,O 0) -179.94 0.000013 -0.03 -179.98 55. D(C 4,C 3,C 1,O 0) 0.17 0.000033 -0.09 0.08 56. D(C 4,C 3,C 1,O 2) -179.85 -0.000005 -0.05 -179.90 57. D(H 14,C 3,C 1,O 2) 0.04 -0.000025 0.01 0.04 58. D(C 5,C 4,C 3,C 1) 179.87 -0.000021 0.05 179.91 59. D(H 15,C 4,C 3,H 14) -179.98 -0.000004 -0.01 -179.98 60. D(C 5,C 4,C 3,H 14) -0.01 0.000001 -0.01 -0.02 61. D(H 15,C 4,C 3,C 1) -0.10 -0.000026 0.06 -0.05 62. D(C 12,C 5,C 4,H 15) -179.93 0.000016 -0.07 -180.01 63. D(C 6,C 5,C 4,H 15) 0.10 0.000009 -0.06 0.04 64. D(C 12,C 5,C 4,C 3) 0.10 0.000011 -0.06 0.03 65. D(C 6,C 5,C 4,C 3) -179.87 0.000004 -0.05 -179.92 66. D(C 7,C 6,C 5,C 4) 179.94 0.000002 0.00 179.94 67. D(H 16,C 6,C 5,C 12) -180.00 0.000001 -0.00 -180.00 68. D(H 16,C 6,C 5,C 4) -0.03 0.000008 -0.01 -0.04 69. D(C 7,C 6,C 5,C 12) -0.03 -0.000005 0.01 -0.02 70. D(H 17,C 7,C 6,H 16) -0.00 0.000002 -0.01 -0.01 71. D(C 8,C 7,C 6,H 16) 179.97 -0.000001 -0.00 179.97 72. D(C 8,C 7,C 6,C 5) 0.01 0.000005 -0.01 -0.01 73. D(H 17,C 7,C 6,C 5) -179.97 0.000008 -0.02 -179.99 74. D(C 10,C 8,C 7,H 17) 179.98 -0.000011 0.02 180.01 75. D(C 10,C 8,C 7,C 6) 0.00 -0.000008 0.02 0.02 76. D(O 9,C 8,C 7,H 17) -0.04 -0.000016 0.04 0.00 77. D(O 9,C 8,C 7,C 6) 179.98 -0.000013 0.04 180.02 78. D(H 18,O 9,C 8,C 10) 0.04 0.000020 0.01 0.06 79. D(H 18,O 9,C 8,C 7) -179.93 0.000025 -0.01 -179.94 80. D(C 12,C 10,C 8,C 7) 0.00 0.000011 -0.02 -0.01 81. D(O 11,C 10,C 8,O 9) -0.02 0.000002 -0.01 -0.03 82. D(O 11,C 10,C 8,C 7) 179.96 -0.000003 0.01 179.96 83. D(C 12,C 10,C 8,O 9) -179.97 0.000016 -0.03 -180.01 84. D(H 19,O 11,C 10,C 12) -0.03 -0.000014 0.06 0.03 85. D(H 19,O 11,C 10,C 8) -179.98 0.000001 0.04 -179.95 86. D(H 20,C 12,C 10,O 11) 0.04 0.000007 -0.01 0.03 87. D(H 20,C 12,C 10,C 8) 179.99 -0.000008 0.02 180.01 88. D(C 5,C 12,C 10,O 11) -179.97 0.000005 -0.01 -179.99 89. D(C 5,C 12,C 10,C 8) -0.03 -0.000010 0.01 -0.02 90. D(H 20,C 12,C 5,C 6) -179.98 0.000005 -0.01 -179.99 91. D(H 20,C 12,C 5,C 4) 0.06 -0.000002 -0.00 0.05 92. D(C 10,C 12,C 5,C 6) 0.04 0.000007 -0.01 0.03 93. D(C 10,C 12,C 5,C 4) -179.93 0.000000 0.00 -179.93 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.776 %) Internal coordinates : 0.000 s ( 0.831 %) B/P matrices and projection : 0.001 s (37.528 %) Hessian update/contruction : 0.000 s (11.585 %) Making the step : 0.001 s (29.712 %) Converting the step to Cartesian: 0.000 s ( 2.439 %) Storing new data : 0.000 s ( 0.942 %) Checking convergence : 0.000 s ( 1.275 %) Final printing : 0.000 s (14.800 %) Total time : 0.002 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 12 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.243416 0.619282 -0.489289 C -3.769842 -0.628786 -0.195709 O -4.518598 -1.581181 -0.026411 C -2.302806 -0.699637 -0.107618 C -1.473104 0.363025 -0.294808 C -0.018791 0.376137 -0.223569 C 0.672586 1.589711 -0.448672 C 2.069585 1.658134 -0.390870 C 2.816304 0.506971 -0.104425 O 4.166398 0.545032 -0.042139 C 2.134626 -0.722480 0.124242 O 2.965813 -1.778558 0.393843 C 0.746630 -0.785592 0.065540 H -5.217979 0.513606 -0.513323 H -1.929602 -1.707408 0.128581 H -1.946183 1.331802 -0.527350 H 0.094021 2.498349 -0.673701 H 2.606675 2.601222 -0.565633 H 4.464366 -0.365268 0.168121 H 2.439508 -2.585459 0.538961 H 0.243805 -1.748901 0.246422 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -8.018893 1.170273 -0.924622 1 C 6.0000 0 12.011 -7.123969 -1.188234 -0.369837 2 O 8.0000 0 15.999 -8.538912 -2.987999 -0.049909 3 C 6.0000 0 12.011 -4.351673 -1.322122 -0.203369 4 C 6.0000 0 12.011 -2.783763 0.686018 -0.557107 5 C 6.0000 0 12.011 -0.035510 0.710796 -0.422484 6 C 6.0000 0 12.011 1.271003 3.004118 -0.847867 7 C 6.0000 0 12.011 3.910950 3.133419 -0.738637 8 C 6.0000 0 12.011 5.322043 0.958036 -0.197335 9 O 8.0000 0 15.999 7.873352 1.029960 -0.079631 10 C 6.0000 0 12.011 4.033859 -1.365289 0.234783 11 O 8.0000 0 15.999 5.604575 -3.360988 0.744254 12 C 6.0000 0 12.011 1.410926 -1.484553 0.123853 13 H 1.0000 0 1.008 -9.860552 0.970574 -0.970040 14 H 1.0000 0 1.008 -3.646419 -3.226533 0.242983 15 H 1.0000 0 1.008 -3.677753 2.516742 -0.996548 16 H 1.0000 0 1.008 0.177675 4.721196 -1.273111 17 H 1.0000 0 1.008 4.925902 4.915597 -1.068892 18 H 1.0000 0 1.008 8.436430 -0.690257 0.317703 19 H 1.0000 0 1.008 4.610001 -4.885809 1.018489 20 H 1.0000 0 1.008 0.460725 -3.304945 0.465671 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.366797447241 0.00000000 0.00000000 O 2 1 0 1.223254786788 121.90998709 0.00000000 C 2 1 3 1.471385256715 113.72134212 180.01762253 C 4 2 1 1.361138063536 124.18983148 0.08093666 C 5 4 2 1.456115359705 127.52534442 179.91151721 C 6 5 4 1.414720725244 119.21164526 180.07780881 C 7 6 5 1.399867903409 121.53772379 179.93693159 C 8 7 6 1.401718856519 119.99478492 0.00000000 O 9 8 7 1.352066097792 121.21395799 180.01868916 C 9 8 7 1.424262074223 119.12791740 0.00000000 O 11 9 8 1.370714787537 113.98037189 179.96347690 C 11 9 8 1.390669963440 120.67022747 0.00000000 H 1 2 3 0.980570950865 104.54956399 0.06671303 H 4 2 1 1.100306054738 113.27435455 180.02216568 H 5 4 2 1.102909544183 116.95552205 359.95304988 H 7 6 5 1.100454448446 118.94024587 359.96103456 H 8 7 6 1.099282948178 121.53033615 180.01057992 H 10 9 8 0.980632420394 106.68777918 180.05853893 H 12 11 9 0.974240863784 109.86670944 180.05381027 H 13 11 9 1.101597344531 119.23068505 180.00503388 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.582872855828 0.00000000 0.00000000 O 2 1 0 2.311616539037 121.90998709 0.00000000 C 2 1 3 2.780515172681 113.72134212 180.01762253 C 4 2 1 2.572178170540 124.18983148 0.08093666 C 5 4 2 2.751659249240 127.52534442 179.91151721 C 6 5 4 2.673434726694 119.21164526 180.07780881 C 7 6 5 2.645366961109 121.53772379 179.93693159 C 8 7 6 2.648864755575 119.99478492 0.00000000 O 9 8 7 2.555034639787 121.21395799 180.01868916 C 9 8 7 2.691465263212 119.12791740 0.00000000 O 11 9 8 2.590275556160 113.98037189 179.96347690 C 11 9 8 2.627985373571 120.67022747 0.00000000 H 1 2 3 1.853010552014 104.54956399 0.06671303 H 4 2 1 2.079277106951 113.27435455 180.02216568 H 5 4 2 2.084196988994 116.95552205 359.95304988 H 7 6 5 2.079557530418 118.94024587 359.96103456 H 8 7 6 2.077343715746 121.53033615 180.01057992 H 10 9 8 1.853126712589 106.68777918 180.05853893 H 12 11 9 1.841048421027 109.86670944 180.05381027 H 13 11 9 2.081717291018 119.23068505 180.00503388 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11O basis set group => 1 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11O basis set group => 1 Atom 12C basis set group => 2 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 ************************************************************ * 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 ... 21 Number of basis functions ... 222 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 ... 725 # of shells in Aux-J ... 235 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 ... 4229 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 10836 la=0 lb=0: 1254 shell pairs la=1 lb=0: 1538 shell pairs la=1 lb=1: 495 shell pairs la=2 lb=0: 541 shell pairs la=2 lb=1: 337 shell pairs la=2 lb=2: 64 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.18 MB left = 4086.82 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.329865504889 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.270e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104055 Total number of batches ... 1635 Average number of points per batch ... 63 Average number of grid points per atom ... 4955 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 28.1 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 725 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 94 Basis Dimension Dim .... 222 Nuclear Repulsion ENuc .... 717.3298655049 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 12.2 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 -647.4695622585792307 0.00e+00 9.24e-05 8.05e-04 7.05e-05 0.2 *** Restarting incremental Fock matrix formation *** 2 -647.4695659118043523 -3.65e-06 2.95e-05 2.73e-04 6.53e-05 0.2 3 -647.4695661152981074 -2.03e-07 2.27e-05 2.09e-04 4.07e-05 0.1 4 -647.4695660668672872 4.84e-08 1.64e-05 1.18e-04 5.77e-05 0.1 5 -647.4695661837043872 -1.17e-07 9.93e-06 1.31e-04 1.73e-05 0.1 6 -647.4695661565957607 2.71e-08 7.01e-06 7.86e-05 2.95e-05 0.1 7 -647.4695661922904719 -3.57e-08 2.97e-06 2.98e-05 5.15e-06 0.1 8 -647.4695661874737880 4.82e-09 2.16e-06 2.29e-05 1.57e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -647.46956619313721 Eh -17618.54261 eV Components: Nuclear Repulsion : 717.32986550488943 Eh 19519.53799 eV Electronic Energy : -1364.79943169802664 Eh -37138.08060 eV One Electron Energy: -2306.14238596950781 Eh -62753.32464 eV Two Electron Energy: 941.34295427148129 Eh 25615.24404 eV Virial components: Potential Energy : -1289.16257641056472 Eh -35079.89713 eV Kinetic Energy : 641.69301021742740 Eh 17461.35453 eV Virial Ratio : 2.00900205531887 DFT components: N(Alpha) : 47.000008380252 electrons N(Beta) : 47.000008380252 electrons N(Total) : 94.000016760504 electrons E(X) : -82.111772769982 Eh E(C) : -3.180928460506 Eh E(XC) : -85.292701230488 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.8167e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2910e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1584e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.2971e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5701e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4957e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.819280 -512.0986 1 2.0000 -18.803277 -511.6632 2 2.0000 -18.790489 -511.3152 3 2.0000 -18.730836 -509.6920 4 2.0000 -10.004340 -272.2319 5 2.0000 -9.973361 -271.3890 6 2.0000 -9.971108 -271.3276 7 2.0000 -9.919293 -269.9177 8 2.0000 -9.917844 -269.8782 9 2.0000 -9.917480 -269.8684 10 2.0000 -9.912177 -269.7241 11 2.0000 -9.909832 -269.6602 12 2.0000 -9.904433 -269.5133 13 2.0000 -0.997225 -27.1359 14 2.0000 -0.985452 -26.8155 15 2.0000 -0.967411 -26.3246 16 2.0000 -0.895673 -24.3725 17 2.0000 -0.782709 -21.2986 18 2.0000 -0.722253 -19.6535 19 2.0000 -0.679525 -18.4908 20 2.0000 -0.669223 -18.2105 21 2.0000 -0.599519 -16.3137 22 2.0000 -0.589308 -16.0359 23 2.0000 -0.542491 -14.7619 24 2.0000 -0.515807 -14.0358 25 2.0000 -0.508997 -13.8505 26 2.0000 -0.497487 -13.5373 27 2.0000 -0.447415 -12.1748 28 2.0000 -0.429687 -11.6924 29 2.0000 -0.419455 -11.4139 30 2.0000 -0.400057 -10.8861 31 2.0000 -0.399249 -10.8641 32 2.0000 -0.394286 -10.7291 33 2.0000 -0.384875 -10.4730 34 2.0000 -0.373864 -10.1734 35 2.0000 -0.355862 -9.6835 36 2.0000 -0.347438 -9.4543 37 2.0000 -0.338512 -9.2114 38 2.0000 -0.330656 -8.9976 39 2.0000 -0.322404 -8.7731 40 2.0000 -0.321461 -8.7474 41 2.0000 -0.310316 -8.4441 42 2.0000 -0.263802 -7.1784 43 2.0000 -0.254440 -6.9237 44 2.0000 -0.224193 -6.1006 45 2.0000 -0.216691 -5.8965 46 2.0000 -0.191844 -5.2203 47 0.0000 -0.092024 -2.5041 48 0.0000 -0.041661 -1.1336 49 0.0000 -0.008678 -0.2361 50 0.0000 -0.004069 -0.1107 51 0.0000 0.034765 0.9460 52 0.0000 0.042817 1.1651 53 0.0000 0.050176 1.3653 54 0.0000 0.054523 1.4836 55 0.0000 0.064476 1.7545 56 0.0000 0.096346 2.6217 57 0.0000 0.116621 3.1734 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.166237 1 C : 0.116231 2 O : -0.203589 3 C : -0.083253 4 C : 0.030482 5 C : 0.074947 6 C : -0.021126 7 C : -0.046711 8 C : 0.080412 9 O : -0.134307 10 C : 0.112701 11 O : -0.197939 12 C : -0.079413 13 H : 0.170014 14 H : 0.010868 15 H : 0.010492 16 H : -0.007547 17 H : -0.004160 18 H : 0.180971 19 H : 0.191054 20 H : -0.033890 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.693537 s : 3.693537 pz : 1.750853 p : 4.460026 px : 1.243309 py : 1.465864 dz2 : 0.001837 d : 0.012675 dxz : 0.000323 dyz : 0.002671 dx2y2 : 0.005381 dxy : 0.002463 1 C s : 3.028637 s : 3.028637 pz : 0.873030 p : 2.728767 px : 0.992042 py : 0.863694 dz2 : 0.008544 d : 0.126365 dxz : 0.012974 dyz : 0.024218 dx2y2 : 0.048147 dxy : 0.032481 2 O s : 3.733071 s : 3.733071 pz : 1.406562 p : 4.453508 px : 1.581251 py : 1.465695 dz2 : 0.002005 d : 0.017010 dxz : 0.002065 dyz : 0.003348 dx2y2 : 0.003961 dxy : 0.005630 3 C s : 3.243881 s : 3.243881 pz : 1.042442 p : 2.812223 px : 0.894677 py : 0.875104 dz2 : 0.002334 d : 0.027149 dxz : 0.003429 dyz : 0.003204 dx2y2 : 0.011251 dxy : 0.006932 4 C s : 3.230783 s : 3.230783 pz : 0.924411 p : 2.706690 px : 0.900784 py : 0.881495 dz2 : 0.002192 d : 0.032045 dxz : 0.006633 dyz : 0.003478 dx2y2 : 0.010091 dxy : 0.009651 5 C s : 3.029318 s : 3.029318 pz : 1.009242 p : 2.856157 px : 0.911913 py : 0.935002 dz2 : 0.003331 d : 0.039579 dxz : 0.005954 dyz : 0.006520 dx2y2 : 0.011877 dxy : 0.011896 6 C s : 3.240244 s : 3.240244 pz : 0.987054 p : 2.749334 px : 0.888344 py : 0.873936 dz2 : 0.002329 d : 0.031548 dxz : 0.006191 dyz : 0.003334 dx2y2 : 0.009090 dxy : 0.010604 7 C s : 3.269340 s : 3.269340 pz : 1.029435 p : 2.747637 px : 0.857975 py : 0.860228 dz2 : 0.002570 d : 0.029733 dxz : 0.005646 dyz : 0.003215 dx2y2 : 0.007236 dxy : 0.011066 8 C s : 3.003331 s : 3.003331 pz : 1.004673 p : 2.844404 px : 0.803851 py : 1.035881 dz2 : 0.005794 d : 0.071853 dxz : 0.017975 dyz : 0.005972 dx2y2 : 0.021646 dxy : 0.020466 9 O s : 3.669289 s : 3.669289 pz : 1.752986 p : 4.451088 px : 1.302972 py : 1.395129 dz2 : 0.001842 d : 0.013930 dxz : 0.002568 dyz : 0.001086 dx2y2 : 0.005826 dxy : 0.002608 10 C s : 2.988006 s : 2.988006 pz : 1.040263 p : 2.830127 px : 0.860830 py : 0.929033 dz2 : 0.006154 d : 0.069167 dxz : 0.011646 dyz : 0.011510 dx2y2 : 0.016967 dxy : 0.022890 11 O s : 3.680887 s : 3.680887 pz : 1.795342 p : 4.504376 px : 1.520244 py : 1.188790 dz2 : 0.001835 d : 0.012677 dxz : 0.001999 dyz : 0.001174 dx2y2 : 0.001838 dxy : 0.005830 12 C s : 3.297773 s : 3.297773 pz : 1.046189 p : 2.751891 px : 0.887226 py : 0.818476 dz2 : 0.002673 d : 0.029749 dxz : 0.006245 dyz : 0.002946 dx2y2 : 0.009959 dxy : 0.007926 13 H s : 0.764081 s : 0.764081 pz : 0.016198 p : 0.065905 px : 0.036151 py : 0.013556 14 H s : 0.966515 s : 0.966515 pz : 0.005397 p : 0.022617 px : 0.004665 py : 0.012555 15 H s : 0.966678 s : 0.966678 pz : 0.004703 p : 0.022830 px : 0.006285 py : 0.011842 16 H s : 0.984930 s : 0.984930 pz : 0.005441 p : 0.022616 px : 0.006386 py : 0.010789 17 H s : 0.981514 s : 0.981514 pz : 0.005233 p : 0.022646 px : 0.005989 py : 0.011423 18 H s : 0.748883 s : 0.748883 pz : 0.018553 p : 0.070146 px : 0.016149 py : 0.035444 19 H s : 0.740979 s : 0.740979 pz : 0.018024 p : 0.067967 px : 0.019907 py : 0.030036 20 H s : 1.010858 s : 1.010858 pz : 0.005658 p : 0.023032 px : 0.006214 py : 0.011160 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.044494 1 C : 0.043301 2 O : -0.178123 3 C : -0.086596 4 C : 0.015587 5 C : -0.048393 6 C : -0.018952 7 C : -0.054203 8 C : 0.024864 9 O : -0.016380 10 C : 0.002660 11 O : -0.047171 12 C : -0.060907 13 H : 0.090851 14 H : 0.034140 15 H : 0.038910 16 H : 0.034972 17 H : 0.041419 18 H : 0.093139 19 H : 0.104734 20 H : 0.030642 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.449124 s : 3.449124 pz : 1.719114 p : 4.569790 px : 1.327627 py : 1.523049 dz2 : 0.004163 d : 0.025580 dxz : 0.000452 dyz : 0.003835 dx2y2 : 0.012136 dxy : 0.004994 1 C s : 2.850961 s : 2.850961 pz : 0.859401 p : 2.825338 px : 1.030225 py : 0.935713 dz2 : 0.018824 d : 0.280400 dxz : 0.024233 dyz : 0.048822 dx2y2 : 0.114720 dxy : 0.073801 2 O s : 3.557594 s : 3.557594 pz : 1.406644 p : 4.590638 px : 1.631300 py : 1.552695 dz2 : 0.004177 d : 0.029890 dxz : 0.002773 dyz : 0.004578 dx2y2 : 0.006339 dxy : 0.012021 3 C s : 2.888198 s : 2.888198 pz : 1.028181 p : 3.118576 px : 1.028822 py : 1.061573 dz2 : 0.006604 d : 0.079821 dxz : 0.007907 dyz : 0.006854 dx2y2 : 0.034586 dxy : 0.023869 4 C s : 2.876295 s : 2.876295 pz : 0.916977 p : 3.020410 px : 1.037222 py : 1.066211 dz2 : 0.005765 d : 0.087709 dxz : 0.013996 dyz : 0.007688 dx2y2 : 0.030832 dxy : 0.029427 5 C s : 2.847350 s : 2.847350 pz : 1.001917 p : 3.094253 px : 1.034592 py : 1.057744 dz2 : 0.008209 d : 0.106790 dxz : 0.012202 dyz : 0.014577 dx2y2 : 0.035730 dxy : 0.036072 6 C s : 2.868180 s : 2.868180 pz : 0.981265 p : 3.064793 px : 1.048338 py : 1.035190 dz2 : 0.005738 d : 0.085979 dxz : 0.013408 dyz : 0.007000 dx2y2 : 0.027967 dxy : 0.031866 7 C s : 2.867642 s : 2.867642 pz : 1.017300 p : 3.103240 px : 1.053954 py : 1.031986 dz2 : 0.006397 d : 0.083321 dxz : 0.012641 dyz : 0.006694 dx2y2 : 0.024618 dxy : 0.032971 8 C s : 2.846727 s : 2.846727 pz : 0.989417 p : 2.961137 px : 0.889009 py : 1.082710 dz2 : 0.012470 d : 0.167272 dxz : 0.035715 dyz : 0.012726 dx2y2 : 0.053946 dxy : 0.052414 9 O s : 3.422997 s : 3.422997 pz : 1.728515 p : 4.566226 px : 1.357151 py : 1.480560 dz2 : 0.003550 d : 0.027156 dxz : 0.004164 dyz : 0.001309 dx2y2 : 0.012854 dxy : 0.005279 10 C s : 2.846218 s : 2.846218 pz : 1.017681 p : 2.987067 px : 1.035953 py : 0.933433 dz2 : 0.013228 d : 0.164056 dxz : 0.024497 dyz : 0.023058 dx2y2 : 0.043661 dxy : 0.059612 11 O s : 3.417416 s : 3.417416 pz : 1.766426 p : 4.604361 px : 1.577520 py : 1.260414 dz2 : 0.003612 d : 0.025395 dxz : 0.002453 dyz : 0.002540 dx2y2 : 0.003738 dxy : 0.013053 12 C s : 2.865972 s : 2.865972 pz : 1.036730 p : 3.111086 px : 1.033712 py : 1.040643 dz2 : 0.006583 d : 0.083849 dxz : 0.013583 dyz : 0.006190 dx2y2 : 0.030956 dxy : 0.026537 13 H s : 0.738068 s : 0.738068 pz : 0.042832 p : 0.171082 px : 0.093750 py : 0.034500 14 H s : 0.897272 s : 0.897272 pz : 0.016659 p : 0.068588 px : 0.014270 py : 0.037660 15 H s : 0.893134 s : 0.893134 pz : 0.013744 p : 0.067955 px : 0.018325 py : 0.035886 16 H s : 0.897872 s : 0.897872 pz : 0.015698 p : 0.067156 px : 0.018992 py : 0.032466 17 H s : 0.890507 s : 0.890507 pz : 0.015668 p : 0.068075 px : 0.018007 py : 0.034399 18 H s : 0.731443 s : 0.731443 pz : 0.047554 p : 0.175418 px : 0.035026 py : 0.092838 19 H s : 0.722609 s : 0.722609 pz : 0.047370 p : 0.172658 px : 0.055075 py : 0.070212 20 H s : 0.900372 s : 0.900372 pz : 0.016434 p : 0.068986 px : 0.018672 py : 0.033881 ***************************** * 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 O 8.1662 8.0000 -0.1662 2.2740 2.2740 0.0000 1 C 5.8838 6.0000 0.1162 4.3781 4.3781 0.0000 2 O 8.2036 8.0000 -0.2036 2.2987 2.2987 -0.0000 3 C 6.0833 6.0000 -0.0833 3.7245 3.7245 0.0000 4 C 5.9695 6.0000 0.0305 3.7955 3.7955 -0.0000 5 C 5.9251 6.0000 0.0749 3.8334 3.8334 -0.0000 6 C 6.0211 6.0000 -0.0211 3.7760 3.7760 0.0000 7 C 6.0467 6.0000 -0.0467 3.8346 3.8346 0.0000 8 C 5.9196 6.0000 0.0804 4.0671 4.0671 -0.0000 9 O 8.1343 8.0000 -0.1343 2.3535 2.3535 -0.0000 10 C 5.8873 6.0000 0.1127 3.9037 3.9037 0.0000 11 O 8.1979 8.0000 -0.1979 2.2683 2.2683 -0.0000 12 C 6.0794 6.0000 -0.0794 3.7464 3.7464 0.0000 13 H 0.8300 1.0000 0.1700 1.0460 1.0460 0.0000 14 H 0.9891 1.0000 0.0109 1.0092 1.0092 0.0000 15 H 0.9895 1.0000 0.0105 1.0155 1.0155 0.0000 16 H 1.0075 1.0000 -0.0075 0.9883 0.9883 0.0000 17 H 1.0042 1.0000 -0.0042 0.9942 0.9942 0.0000 18 H 0.8190 1.0000 0.1810 1.0365 1.0365 -0.0000 19 H 0.8089 1.0000 0.1911 1.0058 1.0058 0.0000 20 H 1.0339 1.0000 -0.0339 1.0041 1.0041 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.2258 B( 0-O , 13-H ) : 0.9432 B( 1-C , 2-O ) : 2.0507 B( 1-C , 3-C ) : 1.0343 B( 3-C , 4-C ) : 1.6347 B( 3-C , 14-H ) : 0.9521 B( 4-C , 5-C ) : 1.1166 B( 4-C , 15-H ) : 0.9542 B( 5-C , 6-C ) : 1.3203 B( 5-C , 12-C ) : 1.2679 B( 6-C , 7-C ) : 1.3435 B( 6-C , 16-H ) : 0.9819 B( 7-C , 8-C ) : 1.3673 B( 7-C , 17-H ) : 0.9829 B( 8-C , 9-O ) : 1.2949 B( 8-C , 10-C ) : 1.2314 B( 9-O , 18-H ) : 0.9367 B( 10-C , 11-O ) : 1.1647 B( 10-C , 12-C ) : 1.3655 B( 11-O , 19-H ) : 0.9477 B( 12-C , 20-H ) : 0.9664 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.641 sec Sum of individual times .... 1.516 sec ( 92.4%) SCF preparation .... 0.459 sec ( 28.0%) Fock matrix formation .... 0.924 sec ( 56.3%) Startup .... 0.003 sec ( 0.3% of F) Split-RI-J .... 0.405 sec ( 43.8% of F) XC integration .... 0.585 sec ( 63.3% of F) Basis function eval. .... 0.181 sec ( 30.9% of XC) Density eval. .... 0.105 sec ( 17.9% of XC) XC-Functional eval. .... 0.033 sec ( 5.7% of XC) XC-Potential eval. .... 0.118 sec ( 20.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.011 sec ( 0.7%) Total Energy calculation .... 0.006 sec ( 0.4%) Population analysis .... 0.033 sec ( 2.0%) Orbital Transformation .... 0.007 sec ( 0.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.012 sec ( 0.7%) SOSCF solution .... 0.064 sec ( 3.9%) Finished LeanSCF after 1.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.022690302 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -647.492256494806 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 21 Number of basis functions ... 222 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 ... -0.155268 -0.153922 -0.238727 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 : -647.4695661931372115 Eh Basis : AO X Y Z Electronic contribution: -0.267459064 -1.271228858 0.261640669 Nuclear contribution : 1.305393691 1.088367901 -0.170664188 ----------------------------------------- Total Dipole Moment : 1.037934627 -0.182860958 0.090976480 ----------------------------------------- Magnitude (a.u.) : 1.057838901 Magnitude (Debye) : 2.688812803 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.075160 0.010641 0.009321 Rotational constants in MHz : 2253.228306 319.005631 279.443043 Dipole components along the rotational axes: x,y,z [a.u.] : -1.023292 -0.268133 -0.001254 x,y,z [Debye]: -2.601002 -0.681539 -0.003188 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 10.6 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 ... 71.315 sec (= 1.189 min) Startup calculation ... 14.422 sec (= 0.240 min) 20.2 % SCF iterations ... 39.716 sec (= 0.662 min) 55.7 % Property calculations ... 0.601 sec (= 0.010 min) 0.8 % SCF Gradient evaluation ... 16.533 sec (= 0.276 min) 23.2 % Geometry relaxation ... 0.044 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 19 seconds 620 msec