***************** * 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 12:01:42 2026 * Host name: algochem-pc1 * Process ID: 24340 * Working dir.: /home/kilian/NMRProject/Vanilla/m-Coumaricacid *********************************** *************************************** 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 .... 60 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 .... 89 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,O 0) 1.3882 0.563348 2. B(C 2,C 1) 1.4666 0.471499 3. B(C 3,C 2) 1.3137 0.826867 4. B(C 4,C 3) 1.4356 0.528367 5. B(C 5,C 4) 1.3770 0.655393 6. B(C 6,C 5) 1.3820 0.643420 7. B(C 7,C 6) 1.3785 0.651792 8. B(C 8,C 7) 1.3879 0.629600 9. B(O 9,C 8) 1.3995 0.540345 10. B(C 10,C 8) 1.3809 0.645989 11. B(C 10,C 4) 1.3810 0.645902 12. B(O 11,C 1) 1.2621 0.895213 13. B(H 12,O 0) 1.0294 0.402959 14. B(H 13,C 2) 1.0578 0.405328 15. B(H 14,C 3) 1.0936 0.355354 16. B(H 15,C 5) 1.0658 0.393529 17. B(H 16,C 6) 1.0905 0.359444 18. B(H 17,C 7) 1.0798 0.373870 19. B(H 18,O 9) 1.0017 0.446170 20. B(H 19,C 10) 1.0767 0.378173 21. A(C 1,O 0,H 12) 119.9970 0.348663 22. A(C 2,C 1,O 11) 120.2043 0.438549 23. A(O 0,C 1,O 11) 117.1438 0.449923 24. A(O 0,C 1,C 2) 122.6519 0.403761 25. A(C 3,C 2,H 13) 121.0574 0.378325 26. A(C 1,C 2,H 13) 118.4487 0.343783 27. A(C 1,C 2,C 3) 120.4938 0.435171 28. A(C 2,C 3,C 4) 124.3425 0.444209 29. A(C 2,C 3,H 14) 116.0376 0.369836 30. A(C 4,C 3,H 14) 119.6200 0.342764 31. A(C 5,C 4,C 10) 116.7379 0.441681 32. A(C 3,C 4,C 10) 120.6343 0.424896 33. A(C 3,C 4,C 5) 122.6277 0.426007 34. A(C 4,C 5,C 6) 120.4337 0.441374 35. A(C 6,C 5,H 15) 117.2302 0.360534 36. A(C 4,C 5,H 15) 122.3361 0.361670 37. A(C 7,C 6,H 16) 117.1667 0.355803 38. A(C 5,C 6,C 7) 122.9780 0.440935 39. A(C 5,C 6,H 16) 119.8552 0.355023 40. A(C 6,C 7,C 8) 116.7199 0.439210 41. A(C 8,C 7,H 17) 120.0256 0.356087 42. A(C 6,C 7,H 17) 123.2546 0.358190 43. A(O 9,C 8,C 10) 120.4840 0.423837 44. A(C 7,C 8,C 10) 120.0115 0.438501 45. A(C 7,C 8,O 9) 119.5045 0.421895 46. A(C 8,O 9,H 18) 119.1882 0.352224 47. A(C 8,C 10,H 19) 118.8608 0.358342 48. A(C 4,C 10,H 19) 118.0203 0.358334 49. A(C 4,C 10,C 8) 123.1189 0.440529 50. D(O 11,C 1,O 0,H 12) -39.3940 0.023007 51. D(C 2,C 1,O 0,H 12) 140.6059 0.023007 52. D(H 13,C 2,C 1,O 0) 0.0020 0.015137 53. D(C 3,C 2,C 1,O 0) -179.9985 0.015137 54. D(C 3,C 2,C 1,O 11) 0.0014 0.015137 55. D(H 13,C 2,C 1,O 11) -179.9981 0.015137 56. D(C 4,C 3,C 2,C 1) 179.9996 0.049767 57. D(H 14,C 3,C 2,C 1) -0.0007 0.049767 58. D(H 14,C 3,C 2,H 13) 179.9988 0.049767 59. D(C 4,C 3,C 2,H 13) -0.0009 0.049767 60. D(C 10,C 4,C 3,H 14) 0.0067 0.019053 61. D(C 5,C 4,C 3,H 14) -179.9954 0.019053 62. D(C 5,C 4,C 3,C 2) 0.0042 0.019053 63. D(C 10,C 4,C 3,C 2) -179.9936 0.019053 64. D(C 6,C 5,C 4,C 3) -179.9982 0.029943 65. D(H 15,C 5,C 4,C 10) -179.9993 0.029943 66. D(H 15,C 5,C 4,C 3) 0.0027 0.029943 67. D(C 6,C 5,C 4,C 10) -0.0002 0.029943 68. D(H 16,C 6,C 5,H 15) 0.0000 0.028784 69. D(H 16,C 6,C 5,C 4) -179.9991 0.028784 70. D(C 7,C 6,C 5,H 15) 179.9993 0.028784 71. D(C 7,C 6,C 5,C 4) 0.0001 0.028784 72. D(H 17,C 7,C 6,H 16) -0.0007 0.029591 73. D(H 17,C 7,C 6,C 5) -180.0000 0.029591 74. D(C 8,C 7,C 6,H 16) 179.9992 0.029591 75. D(C 8,C 7,C 6,C 5) -0.0001 0.029591 76. D(C 10,C 8,C 7,H 17) 179.9999 0.027482 77. D(C 10,C 8,C 7,C 6) 0.0000 0.027482 78. D(O 9,C 8,C 7,H 17) -0.0005 0.027482 79. D(O 9,C 8,C 7,C 6) 179.9996 0.027482 80. D(H 18,O 9,C 8,C 7) 145.3080 0.021084 81. D(H 18,O 9,C 8,C 10) -34.6924 0.021084 82. D(H 19,C 10,C 8,O 9) 0.0002 0.029030 83. D(C 4,C 10,C 8,O 9) -179.9997 0.029030 84. D(C 4,C 10,C 8,C 7) -0.0001 0.029030 85. D(H 19,C 10,C 4,C 5) -179.9998 0.029022 86. D(H 19,C 10,C 4,C 3) -0.0018 0.029022 87. D(H 19,C 10,C 8,C 7) 179.9998 0.029030 88. D(C 8,C 10,C 4,C 5) 0.0002 0.029022 89. D(C 8,C 10,C 4,C 3) 179.9982 0.029022 ----------------------------------------------------------------- Number of atoms .... 20 Number of degrees of freedom .... 89 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 4.657393 0.325536 -0.194553 C 3.494819 -0.425194 -0.085583 C 2.158120 0.177736 -0.112287 C 1.085688 -0.573518 -0.005647 C -0.259378 -0.071939 -0.021609 C -0.550790 1.267451 -0.152769 C -1.863102 1.700671 -0.162478 C -2.936865 0.844283 -0.044770 C -2.646255 -0.506397 0.087585 O -3.692525 -1.427646 0.211293 C -1.332802 -0.932661 0.096541 O 3.625605 -1.674165 0.040400 H 5.479513 0.087037 0.377180 H 2.080776 1.227281 -0.219057 H 1.260746 -1.647742 0.101044 H 0.208384 2.009191 -0.250142 H -2.083117 2.763627 -0.266885 H -3.963814 1.177842 -0.051802 H -3.593853 -2.336711 -0.197593 H -1.128544 -1.984681 0.200226 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 8.801197 0.615174 -0.367652 1 C 6.0000 0 12.011 6.604251 -0.803500 -0.161728 2 C 6.0000 0 12.011 4.078256 0.335872 -0.212192 3 C 6.0000 0 12.011 2.051653 -1.083792 -0.010671 4 C 6.0000 0 12.011 -0.490153 -0.135945 -0.040835 5 C 6.0000 0 12.011 -1.040842 2.395135 -0.288692 6 C 6.0000 0 12.011 -3.520753 3.213802 -0.307039 7 C 6.0000 0 12.011 -5.549871 1.595464 -0.084603 8 C 6.0000 0 12.011 -5.000697 -0.956952 0.165512 9 O 8.0000 0 15.999 -6.977861 -2.697860 0.399286 10 C 6.0000 0 12.011 -2.518631 -1.762474 0.182436 11 O 8.0000 0 15.999 6.851401 -3.163713 0.076345 12 H 1.0000 0 1.008 10.354779 0.164476 0.712767 13 H 1.0000 0 1.008 3.932097 2.319225 -0.413958 14 H 1.0000 0 1.008 2.382465 -3.113781 0.190945 15 H 1.0000 0 1.008 0.393789 3.796821 -0.472700 16 H 1.0000 0 1.008 -3.936521 5.222498 -0.504340 17 H 1.0000 0 1.008 -7.490523 2.225799 -0.097892 18 H 1.0000 0 1.008 -6.791398 -4.415744 -0.373397 19 H 1.0000 0 1.008 -2.132639 -3.750504 0.378372 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.388181652118 0.00000000 0.00000000 C 2 1 0 1.466629436878 122.65194594 0.00000000 C 3 2 1 1.313721833852 120.49383788 180.00151647 C 4 3 2 1.435631854983 124.34246627 179.99961715 C 5 4 3 1.376985646782 122.62772695 0.00000000 C 6 5 4 1.382004565269 120.43368979 180.00184596 C 7 6 5 1.378485603834 122.97803790 0.00000000 C 8 7 6 1.387915156097 116.71986496 0.00000000 O 9 8 7 1.399530029033 119.50446261 179.99963568 C 9 8 7 1.380919979883 120.01154121 0.00000000 O 2 1 3 1.262103503254 117.14380143 180.00008026 H 1 2 3 1.029388989008 119.99702694 140.60593035 H 3 2 1 1.057793285222 118.44871326 0.00000000 H 4 3 2 1.093611208346 116.03756904 0.00000000 H 6 5 4 1.065835302007 122.33609392 0.00000000 H 7 6 5 1.090496620724 119.85524440 180.00088045 H 8 7 6 1.079784841580 123.25457269 180.00003238 H 10 9 8 1.001660171318 119.18817520 145.30797082 H 11 9 8 1.076669861280 118.86075831 179.99983544 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.623283146637 0.00000000 0.00000000 C 2 1 0 2.771527975647 122.65194594 0.00000000 C 3 2 1 2.482574482133 120.49383788 180.00151647 C 4 3 2 2.712951035051 124.34246627 179.99961715 C 5 4 3 2.602125762759 122.62772695 0.00000000 C 6 5 4 2.611610144188 120.43368979 180.00184596 C 7 6 5 2.604960270799 122.97803790 0.00000000 C 8 7 6 2.622779542143 116.71986496 0.00000000 O 9 8 7 2.644728471071 119.50446261 179.99963568 C 9 8 7 2.609560574840 120.01154121 0.00000000 O 2 1 3 2.385029973813 117.14380143 180.00008026 H 1 2 3 1.945263274498 119.99702694 140.60593035 H 3 2 1 1.998939615371 118.44871326 0.00000000 H 4 3 2 2.066625680762 116.03756904 0.00000000 H 6 5 4 2.014136824659 122.33609392 0.00000000 H 7 6 5 2.060739963135 119.85524440 180.00088045 H 8 7 6 2.040497634146 123.25457269 180.00003238 H 10 9 8 1.892863403048 119.18817520 145.30797082 H 11 9 8 2.034611174466 118.86075831 179.99983544 --------------------- 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 2C basis set group => 2 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 12H basis set group => 3 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 --------------------------------- 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 2C basis set group => 2 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 12H basis set group => 3 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 ************************************************************ * 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 ... 20 Number of basis functions ... 208 Number of shells ... 96 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 ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => 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 ... 4656 Shell pairs after pre-screening ... 3850 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9908 la=0 lb=0: 1151 shell pairs la=1 lb=0: 1400 shell pairs la=1 lb=1: 451 shell pairs la=2 lb=0: 488 shell pairs la=2 lb=1: 304 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.30 MB left = 4087.70 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 619.992284284092 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.322e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.006 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 ... 97974 Total number of batches ... 1542 Average number of points per batch ... 63 Average number of grid points per atom ... 4899 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: 25.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 676 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 86 Basis Dimension Dim .... 208 Nuclear Repulsion ENuc .... 619.9922842841 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 = 85.999118964 EX = -72.838682555 EC = -2.873984288 EX+EC = -75.712666843 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.2 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 11.2 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 *** 1 -572.0270371100131115 0.00e+00 1.39e-02 1.64e-01 2.62e-01 0.700 0.2 Warning: op=0 Small HOMO/LUMO gap ( 0.090) - skipping pre-diagonalization Will do a full diagonalization 2 -572.1773467154811215 -1.50e-01 7.69e-03 6.82e-02 8.17e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -572.2262202102889432 -4.89e-02 2.91e-03 1.64e-02 2.52e-02 0.700 0.1 4 -572.2568908917600083 -3.07e-02 4.72e-03 3.09e-02 1.25e-02 0.000 0.2 5 -572.3263263258455709 -6.94e-02 1.23e-03 7.98e-03 7.31e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -572.3268646213124384 -5.38e-04 4.92e-04 2.73e-03 2.24e-03 0.2 *** Restarting incremental Fock matrix formation *** 7 -572.3269060126850718 -4.14e-05 4.69e-04 5.04e-03 6.61e-04 0.1 8 -572.3268481284975451 5.79e-05 3.16e-04 4.29e-03 2.01e-03 0.1 9 -572.3269171240177684 -6.90e-05 1.53e-04 1.38e-03 1.43e-04 0.1 10 -572.3269121145641520 5.01e-06 9.85e-05 8.90e-04 3.66e-04 0.1 11 -572.3269183782844038 -6.26e-06 4.22e-05 3.97e-04 6.89e-05 0.1 12 -572.3269180780777106 3.00e-07 2.62e-05 2.45e-04 1.12e-04 0.1 13 -572.3269184857782648 -4.08e-07 1.30e-05 8.49e-05 1.97e-05 0.2 14 -572.3269184593649470 2.64e-08 8.02e-06 5.00e-05 2.35e-05 0.1 15 -572.3269184991428347 -3.98e-08 4.51e-06 4.01e-05 5.73e-06 0.1 16 -572.3269184915963024 7.55e-09 3.07e-06 3.01e-05 1.19e-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 : -572.32691849697915 Eh -15573.80721 eV Components: Nuclear Repulsion : 619.99228428409185 Eh 16870.84775 eV Electronic Energy : -1192.31920278107100 Eh -32444.65496 eV One Electron Energy: -2008.89588394110524 Eh -54664.83611 eV Two Electron Energy: 816.57668116003435 Eh 22220.18115 eV Virial components: Potential Energy : -1139.74588092108797 Eh -31014.06214 eV Kinetic Energy : 567.41896242410894 Eh 15440.25493 eV Virial Ratio : 2.00864961588859 DFT components: N(Alpha) : 42.999979828416 electrons N(Beta) : 42.999979828416 electrons N(Total) : 85.999959656832 electrons E(X) : -73.944875080994 Eh E(C) : -2.897627146662 Eh E(XC) : -76.842502227656 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.5465e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.0114e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.0746e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.2353e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1927e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8559e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.787810 -511.2423 1 2.0000 -18.785635 -511.1831 2 2.0000 -18.728613 -509.6315 3 2.0000 -10.014726 -272.5146 4 2.0000 -9.964068 -271.1361 5 2.0000 -9.915920 -269.8259 6 2.0000 -9.914244 -269.7803 7 2.0000 -9.907997 -269.6103 8 2.0000 -9.907915 -269.6081 9 2.0000 -9.905484 -269.5419 10 2.0000 -9.903415 -269.4856 11 2.0000 -9.900046 -269.3939 12 2.0000 -0.961762 -26.1709 13 2.0000 -0.940360 -25.5885 14 2.0000 -0.876301 -23.8454 15 2.0000 -0.796498 -21.6738 16 2.0000 -0.738504 -20.0957 17 2.0000 -0.684144 -18.6165 18 2.0000 -0.673845 -18.3362 19 2.0000 -0.603084 -16.4108 20 2.0000 -0.569103 -15.4861 21 2.0000 -0.552269 -15.0280 22 2.0000 -0.519500 -14.1363 23 2.0000 -0.480922 -13.0866 24 2.0000 -0.478933 -13.0324 25 2.0000 -0.447418 -12.1749 26 2.0000 -0.425804 -11.5867 27 2.0000 -0.401628 -10.9289 28 2.0000 -0.392306 -10.6752 29 2.0000 -0.385779 -10.4976 30 2.0000 -0.377758 -10.2793 31 2.0000 -0.371996 -10.1225 32 2.0000 -0.348666 -9.4877 33 2.0000 -0.342576 -9.3220 34 2.0000 -0.325188 -8.8488 35 2.0000 -0.314619 -8.5612 36 2.0000 -0.303732 -8.2650 37 2.0000 -0.287843 -7.8326 38 2.0000 -0.274427 -7.4675 39 2.0000 -0.256330 -6.9751 40 2.0000 -0.226098 -6.1524 41 2.0000 -0.209412 -5.6984 42 2.0000 -0.208140 -5.6638 43 0.0000 -0.103159 -2.8071 44 0.0000 -0.040074 -1.0905 45 0.0000 -0.022968 -0.6250 46 0.0000 0.010990 0.2991 47 0.0000 0.015697 0.4271 48 0.0000 0.042537 1.1575 49 0.0000 0.049930 1.3587 50 0.0000 0.055668 1.5148 51 0.0000 0.085061 2.3146 52 0.0000 0.111941 3.0461 53 0.0000 0.123848 3.3701 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.233100 1 C : 0.156822 2 C : -0.027198 3 C : 0.036846 4 C : 0.115780 5 C : -0.005232 6 C : 0.015269 7 C : -0.010352 8 C : 0.192241 9 O : -0.248117 10 C : -0.072467 11 O : -0.229687 12 H : 0.221094 13 H : -0.012083 14 H : 0.007796 15 H : -0.035387 16 H : -0.008201 17 H : -0.017699 18 H : 0.200111 19 H : -0.046437 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.700764 s : 3.700764 pz : 1.629223 p : 4.522719 px : 1.190434 py : 1.703062 dz2 : 0.001211 d : 0.009617 dxz : 0.002375 dyz : 0.001587 dx2y2 : 0.001289 dxy : 0.003155 1 C s : 3.037025 s : 3.037025 pz : 0.875181 p : 2.691970 px : 0.909480 py : 0.907309 dz2 : 0.006827 d : 0.114183 dxz : 0.011313 dyz : 0.019030 dx2y2 : 0.030335 dxy : 0.046677 2 C s : 3.198212 s : 3.198212 pz : 1.030375 p : 2.798523 px : 0.901623 py : 0.866525 dz2 : 0.002293 d : 0.030462 dxz : 0.004395 dyz : 0.002497 dx2y2 : 0.012753 dxy : 0.008524 3 C s : 3.252721 s : 3.252721 pz : 0.894245 p : 2.675493 px : 0.904741 py : 0.876507 dz2 : 0.002205 d : 0.034940 dxz : 0.007848 dyz : 0.002501 dx2y2 : 0.012251 dxy : 0.010134 4 C s : 3.010443 s : 3.010443 pz : 0.983252 p : 2.829814 px : 0.905345 py : 0.941217 dz2 : 0.002976 d : 0.043963 dxz : 0.006564 dyz : 0.007303 dx2y2 : 0.013178 dxy : 0.013942 5 C s : 3.217725 s : 3.217725 pz : 1.001500 p : 2.754095 px : 0.851857 py : 0.900737 dz2 : 0.002322 d : 0.033413 dxz : 0.004176 dyz : 0.004585 dx2y2 : 0.009782 dxy : 0.012548 6 C s : 3.152364 s : 3.152364 pz : 0.978606 p : 2.797796 px : 0.953014 py : 0.866176 dz2 : 0.002276 d : 0.034571 dxz : 0.007370 dyz : 0.002451 dx2y2 : 0.012004 dxy : 0.010470 7 C s : 3.261132 s : 3.261132 pz : 1.006078 p : 2.717593 px : 0.749769 py : 0.961746 dz2 : 0.002396 d : 0.031627 dxz : 0.003137 dyz : 0.005599 dx2y2 : 0.012082 dxy : 0.008413 8 C s : 2.947218 s : 2.947218 pz : 0.985180 p : 2.790355 px : 0.875620 py : 0.929554 dz2 : 0.004906 d : 0.070186 dxz : 0.011087 dyz : 0.010585 dx2y2 : 0.020538 dxy : 0.023071 9 O s : 3.700937 s : 3.700937 pz : 1.730927 p : 4.536354 px : 1.593418 py : 1.212009 dz2 : 0.001356 d : 0.010826 dxz : 0.001971 dyz : 0.002006 dx2y2 : 0.002704 dxy : 0.002790 10 C s : 3.313255 s : 3.313255 pz : 1.033050 p : 2.727810 px : 0.927087 py : 0.767672 dz2 : 0.002448 d : 0.031402 dxz : 0.006532 dyz : 0.002276 dx2y2 : 0.011589 dxy : 0.008556 11 O s : 3.770875 s : 3.770875 pz : 1.382290 p : 4.443797 px : 1.751487 py : 1.310020 dz2 : 0.001744 d : 0.015014 dxz : 0.000127 dyz : 0.004629 dx2y2 : 0.005173 dxy : 0.003341 12 H s : 0.719413 s : 0.719413 pz : 0.020025 p : 0.059493 px : 0.025516 py : 0.013952 13 H s : 0.987022 s : 0.987022 pz : 0.005477 p : 0.025061 px : 0.004391 py : 0.015193 14 H s : 0.968085 s : 0.968085 pz : 0.004098 p : 0.024119 px : 0.004983 py : 0.015038 15 H s : 1.010678 s : 1.010678 pz : 0.005754 p : 0.024708 px : 0.009750 py : 0.009204 16 H s : 0.985211 s : 0.985211 pz : 0.004989 p : 0.022990 px : 0.004229 py : 0.013772 17 H s : 0.994301 s : 0.994301 pz : 0.005128 p : 0.023398 px : 0.013692 py : 0.004579 18 H s : 0.735785 s : 0.735785 pz : 0.019431 p : 0.064104 px : 0.013637 py : 0.031036 19 H s : 1.022550 s : 1.022550 pz : 0.005680 p : 0.023886 px : 0.004304 py : 0.013903 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.099931 1 C : 0.080630 2 C : -0.063211 3 C : 0.040221 4 C : -0.032316 5 C : -0.024375 6 C : -0.014768 7 C : -0.036168 8 C : 0.050574 9 O : -0.090293 10 C : -0.046397 11 O : -0.202189 12 H : 0.138166 13 H : 0.023917 14 H : 0.040192 15 H : 0.024766 16 H : 0.033496 17 H : 0.036081 18 H : 0.115404 19 H : 0.026199 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.457226 s : 3.457226 pz : 1.630045 p : 4.622698 px : 1.269782 py : 1.722871 dz2 : 0.002247 d : 0.020007 dxz : 0.005383 dyz : 0.001909 dx2y2 : 0.003125 dxy : 0.007344 1 C s : 2.871499 s : 2.871499 pz : 0.856401 p : 2.795049 px : 0.949825 py : 0.988822 dz2 : 0.015330 d : 0.252821 dxz : 0.020543 dyz : 0.036068 dx2y2 : 0.073808 dxy : 0.107072 2 C s : 2.863243 s : 2.863243 pz : 1.004469 p : 3.110674 px : 1.043345 py : 1.062859 dz2 : 0.007120 d : 0.089294 dxz : 0.009741 dyz : 0.004882 dx2y2 : 0.038659 dxy : 0.028892 3 C s : 2.858945 s : 2.858945 pz : 0.884182 p : 3.005165 px : 1.051222 py : 1.069762 dz2 : 0.006257 d : 0.095669 dxz : 0.016717 dyz : 0.004860 dx2y2 : 0.037775 dxy : 0.030060 4 C s : 2.828759 s : 2.828759 pz : 0.962504 p : 3.083705 px : 1.040497 py : 1.080704 dz2 : 0.007988 d : 0.119852 dxz : 0.013092 dyz : 0.016156 dx2y2 : 0.039891 dxy : 0.042725 5 C s : 2.843324 s : 2.843324 pz : 0.988628 p : 3.088118 px : 1.051979 py : 1.047511 dz2 : 0.006316 d : 0.092932 dxz : 0.008607 dyz : 0.009719 dx2y2 : 0.030762 dxy : 0.037528 6 C s : 2.853501 s : 2.853501 pz : 0.960098 p : 3.067323 px : 1.067943 py : 1.039282 dz2 : 0.006043 d : 0.093944 dxz : 0.016477 dyz : 0.004424 dx2y2 : 0.035570 dxy : 0.031431 7 C s : 2.859812 s : 2.859812 pz : 0.987447 p : 3.087980 px : 1.046865 py : 1.053668 dz2 : 0.006636 d : 0.088376 dxz : 0.005822 dyz : 0.012245 dx2y2 : 0.036044 dxy : 0.027630 8 C s : 2.843707 s : 2.843707 pz : 0.969391 p : 2.940968 px : 0.976929 py : 0.994647 dz2 : 0.010770 d : 0.164751 dxz : 0.022115 dyz : 0.021121 dx2y2 : 0.053300 dxy : 0.057445 9 O s : 3.439680 s : 3.439680 pz : 1.724412 p : 4.629094 px : 1.607686 py : 1.296996 dz2 : 0.002127 d : 0.021519 dxz : 0.002438 dyz : 0.004576 dx2y2 : 0.006269 dxy : 0.006110 10 C s : 2.854181 s : 2.854181 pz : 1.012153 p : 3.102444 px : 1.052374 py : 1.037916 dz2 : 0.006723 d : 0.089772 dxz : 0.014181 dyz : 0.004200 dx2y2 : 0.036425 dxy : 0.028243 11 O s : 3.589227 s : 3.589227 pz : 1.385762 p : 4.586445 px : 1.762963 py : 1.437720 dz2 : 0.003829 d : 0.026516 dxz : 0.000159 dyz : 0.006078 dx2y2 : 0.011306 dxy : 0.005144 12 H s : 0.712449 s : 0.712449 pz : 0.050991 p : 0.149385 px : 0.062084 py : 0.036310 13 H s : 0.898350 s : 0.898350 pz : 0.017625 p : 0.077733 px : 0.014544 py : 0.045564 14 H s : 0.887967 s : 0.887967 pz : 0.012056 p : 0.071841 px : 0.014499 py : 0.045287 15 H s : 0.900722 s : 0.900722 pz : 0.017068 p : 0.074512 px : 0.029398 py : 0.028046 16 H s : 0.899157 s : 0.899157 pz : 0.014395 p : 0.067347 px : 0.012757 py : 0.040195 17 H s : 0.892434 s : 0.892434 pz : 0.015585 p : 0.071485 px : 0.040911 py : 0.014989 18 H s : 0.722617 s : 0.722617 pz : 0.050567 p : 0.161979 px : 0.034330 py : 0.077082 19 H s : 0.901311 s : 0.901311 pz : 0.017320 p : 0.072490 px : 0.013381 py : 0.041789 ***************************** * 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 8.2331 8.0000 -0.2331 2.1925 2.1925 -0.0000 1 C 5.8432 6.0000 0.1568 4.2946 4.2946 -0.0000 2 C 6.0272 6.0000 -0.0272 3.7236 3.7236 0.0000 3 C 5.9632 6.0000 0.0368 3.8174 3.8174 -0.0000 4 C 5.8842 6.0000 0.1158 3.7746 3.7746 0.0000 5 C 6.0052 6.0000 -0.0052 3.7996 3.7996 -0.0000 6 C 5.9847 6.0000 0.0153 3.8226 3.8226 -0.0000 7 C 6.0104 6.0000 -0.0104 3.8123 3.8123 -0.0000 8 C 5.8078 6.0000 0.1922 3.9311 3.9311 -0.0000 9 O 8.2481 8.0000 -0.2481 2.1893 2.1893 -0.0000 10 C 6.0725 6.0000 -0.0725 3.7564 3.7564 0.0000 11 O 8.2297 8.0000 -0.2297 2.2615 2.2615 0.0000 12 H 0.7789 1.0000 0.2211 0.9931 0.9931 -0.0000 13 H 1.0121 1.0000 -0.0121 1.0010 1.0010 0.0000 14 H 0.9922 1.0000 0.0078 1.0345 1.0345 -0.0000 15 H 1.0354 1.0000 -0.0354 0.9865 0.9865 -0.0000 16 H 1.0082 1.0000 -0.0082 0.9777 0.9777 -0.0000 17 H 1.0177 1.0000 -0.0177 0.9958 0.9958 -0.0000 18 H 0.7999 1.0000 0.2001 0.9908 0.9908 -0.0000 19 H 1.0464 1.0000 -0.0464 1.0034 1.0034 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.1985 B( 0-O , 12-H ) : 0.9098 B( 1-C , 2-C ) : 0.9974 B( 1-C , 11-O ) : 2.0188 B( 2-C , 3-C ) : 1.7194 B( 2-C , 13-H ) : 0.9524 B( 3-C , 4-C ) : 1.0601 B( 3-C , 14-H ) : 0.9673 B( 4-C , 5-C ) : 1.3222 B( 4-C , 10-C ) : 1.3080 B( 5-C , 6-C ) : 1.3910 B( 5-C , 15-H ) : 0.9887 B( 6-C , 7-C ) : 1.3431 B( 6-C , 16-H ) : 0.9705 B( 7-C , 8-C ) : 1.3487 B( 7-C , 17-H ) : 0.9953 B( 8-C , 9-O ) : 1.1269 B( 8-C , 10-C ) : 1.3085 B( 9-O , 18-H ) : 0.9390 B( 10-C , 19-H ) : 0.9942 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.975 sec Sum of individual times .... 2.835 sec ( 95.3%) SCF preparation .... 0.431 sec ( 14.5%) Fock matrix formation .... 2.156 sec ( 72.5%) Startup .... 0.003 sec ( 0.1% of F) Split-RI-J .... 0.837 sec ( 38.8% of F) XC integration .... 1.364 sec ( 63.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.394 sec ( 28.9% of XC) Density eval. .... 0.225 sec ( 16.5% of XC) XC-Functional eval. .... 0.070 sec ( 5.1% of XC) XC-Potential eval. .... 0.298 sec ( 21.8% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.025 sec ( 0.9%) Total Energy calculation .... 0.013 sec ( 0.4%) Population analysis .... 0.013 sec ( 0.4%) Orbital Transformation .... 0.020 sec ( 0.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.082 sec ( 2.7%) SOSCF solution .... 0.093 sec ( 3.1%) Finished LeanSCF after 3.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.021359420 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.348277916867 ------------------------- -------------------- ************************************************************ * 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 : 0.000277100 0.000088375 -0.000009559 2 C : 0.000288799 -0.000043719 -0.000001631 3 C : 0.000291307 0.000032545 -0.000015798 4 C : 0.000186553 -0.000156540 0.000010321 5 C : 0.000027856 -0.000011268 0.000002625 6 C : -0.000018276 0.000297168 -0.000029663 7 C : -0.000175012 0.000376134 -0.000033137 8 C : -0.000289833 0.000156470 -0.000004389 9 C : -0.000296051 -0.000118542 0.000021239 10 O : -0.000298810 -0.000270352 0.000026508 11 C : -0.000142977 -0.000237382 0.000032579 12 O : 0.000181442 -0.000200136 0.000012824 13 H : 0.000039629 0.000009387 0.000000056 14 H : 0.000084724 0.000060694 -0.000010329 15 H : 0.000064360 -0.000086143 0.000007010 16 H : 0.000017301 0.000133014 -0.000014413 17 H : -0.000037323 0.000120185 -0.000011436 18 H : -0.000108361 0.000047477 -0.000000843 19 H : -0.000066885 -0.000057331 -0.000000117 20 H : -0.000025543 -0.000140038 0.000018154 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 ... 0.0010975924 RMS gradient ... 0.0001416986 MAX gradient ... 0.0003761343 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.002361634 -0.026168799 -0.016396644 2 C : -0.047198348 0.079038723 -0.015396860 3 C : -0.053876044 -0.016226239 0.007701835 4 C : 0.022789639 0.028077550 -0.003128617 5 C : -0.004506137 0.004404911 -0.000872967 6 C : 0.011487022 -0.018853846 0.001716124 7 C : 0.003001049 -0.021064746 0.000404231 8 C : 0.005450067 0.009397113 -0.003067454 9 C : 0.028231122 0.042053586 0.004418285 10 O : 0.002614299 -0.004856351 0.004923086 11 C : 0.000695065 0.018269652 -0.000983426 12 O : 0.008878041 -0.042562340 0.000944666 13 H : 0.042499618 0.009007695 0.024191670 14 H : -0.000727671 -0.031827149 0.003126081 15 H : 0.001793280 0.007174029 -0.000522587 16 H : -0.018944150 -0.014703609 0.002168763 17 H : -0.001250399 -0.008023757 0.001033293 18 H : 0.012221107 -0.004674862 0.000679683 19 H : -0.013657259 -0.026344867 -0.008864682 20 H : -0.001861934 0.017883305 -0.002074480 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000094481 0.0000701596 -0.0000645890 Norm of the Cartesian gradient ... 0.1607705852 RMS gradient ... 0.0207553933 MAX gradient ... 0.0790387226 ------- TIMINGS ------- Total SCF gradient time .... 0.979 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.049 sec ( 5.0%) RI-J Coulomb gradient .... 0.237 sec ( 24.2%) XC gradient .... 0.651 sec ( 66.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.348277917 Eh Current gradient norm .... 0.160770585 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 .... 0.947900718 Lowest eigenvalues of augmented Hessian: -0.042544868 0.015139621 0.017671419 0.019052711 0.021250293 Length of the computed step .... 0.336075170 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.014137 iter: 5 x= -0.031185 g= 6.293385 f(x)= 0.107099 iter: 10 x= -0.065945 g= 0.703368 f(x)= 0.000000 The output lambda is .... -0.065945 (12 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0317999364 Transforming coordinates: Iter 0: RMS(Cart)= 0.0571606737 RMS(Int)= 1.4890854666 Iter 5: RMS(Cart)= 0.0000001290 RMS(Int)= 0.0000000917 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0159120464 0.0001000000 NO MAX gradient 0.0560058261 0.0003000000 NO RMS step 0.0317999364 0.0020000000 NO MAX step 0.0965911480 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0511 Max(Angles) 5.10 Max(Dihed) 5.24 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) 1.3882 0.027678 -0.0233 1.3649 2. B(C 2,C 1) 1.4666 -0.002101 0.0021 1.4687 3. B(C 3,C 2) 1.3137 -0.056006 0.0332 1.3469 4. B(C 4,C 3) 1.4356 -0.024270 0.0216 1.4572 5. B(C 5,C 4) 1.3770 -0.039811 0.0296 1.4065 6. B(C 6,C 5) 1.3820 -0.017292 0.0130 1.3950 7. B(C 7,C 6) 1.3785 -0.026615 0.0193 1.3978 8. B(C 8,C 7) 1.3879 -0.019347 0.0143 1.4023 9. B(O 9,C 8) 1.3995 0.028446 -0.0248 1.3747 10. B(C 10,C 8) 1.3809 -0.021696 0.0161 1.3970 11. B(C 10,C 4) 1.3810 -0.032214 0.0242 1.4052 12. B(O 11,C 1) 1.2621 0.043133 -0.0237 1.2384 13. B(H 12,O 0) 1.0294 0.045292 -0.0511 0.9783 14. B(H 13,C 2) 1.0578 -0.031841 0.0358 1.0935 15. B(H 14,C 3) 1.0936 -0.006811 0.0086 1.1022 16. B(H 15,C 5) 1.0658 -0.023924 0.0276 1.0934 17. B(H 16,C 6) 1.0905 -0.007668 0.0095 1.1000 18. B(H 17,C 7) 1.0798 -0.013072 0.0157 1.0955 19. B(H 18,O 9) 1.0017 0.026184 -0.0271 0.9746 20. B(H 19,C 10) 1.0767 -0.018027 0.0215 1.0981 21. A(C 1,O 0,H 12) 120.00 0.035761 -4.94 115.06 22. A(C 2,C 1,O 11) 120.20 -0.016150 1.98 122.18 23. A(O 0,C 1,O 11) 117.14 -0.026931 3.13 120.27 24. A(O 0,C 1,C 2) 122.65 0.043081 -5.10 117.55 25. A(C 3,C 2,H 13) 121.06 -0.003625 0.47 121.53 26. A(C 1,C 2,H 13) 118.45 0.002492 -0.34 118.10 27. A(C 1,C 2,C 3) 120.49 0.001134 -0.13 120.37 28. A(C 2,C 3,C 4) 124.34 -0.011896 1.43 125.77 29. A(C 2,C 3,H 14) 116.04 0.002936 -0.28 115.76 30. A(C 4,C 3,H 14) 119.62 0.008960 -1.14 118.48 31. A(C 5,C 4,C 10) 116.74 -0.003614 0.52 117.26 32. A(C 3,C 4,C 10) 120.63 0.009293 -1.13 119.50 33. A(C 3,C 4,C 5) 122.63 -0.005679 0.61 123.24 34. A(C 4,C 5,C 6) 120.43 0.002012 -0.17 120.27 35. A(C 6,C 5,H 15) 117.23 -0.003744 0.45 117.68 36. A(C 4,C 5,H 15) 122.34 0.001732 -0.28 122.05 37. A(C 7,C 6,H 16) 117.17 -0.005466 0.72 117.89 38. A(C 5,C 6,C 7) 122.98 0.005034 -0.64 122.34 39. A(C 5,C 6,H 16) 119.86 0.000432 -0.08 119.77 40. A(C 6,C 7,C 8) 116.72 -0.009033 0.98 117.70 41. A(C 8,C 7,H 17) 120.03 0.003771 -0.39 119.64 42. A(C 6,C 7,H 17) 123.25 0.005262 -0.59 122.67 43. A(O 9,C 8,C 10) 120.48 -0.006355 0.78 121.26 44. A(C 7,C 8,C 10) 120.01 -0.001735 0.14 120.15 45. A(C 7,C 8,O 9) 119.50 0.008090 -0.92 118.59 46. A(C 8,O 9,H 18) 119.19 0.030352 -4.16 115.03 47. A(C 8,C 10,H 19) 118.86 -0.002045 0.20 119.06 48. A(C 4,C 10,H 19) 118.02 -0.005290 0.64 118.66 49. A(C 4,C 10,C 8) 123.12 0.007335 -0.83 122.28 50. D(O 11,C 1,O 0,H 12) -39.39 -0.007270 4.67 -34.73 51. D(C 2,C 1,O 0,H 12) 140.61 -0.008110 5.24 145.85 52. D(H 13,C 2,C 1,O 0) 0.00 0.000810 -0.54 -0.54 53. D(C 3,C 2,C 1,O 0) -180.00 0.000477 -0.35 -180.35 54. D(C 3,C 2,C 1,O 11) 0.00 -0.000387 0.24 0.24 55. D(H 13,C 2,C 1,O 11) -180.00 -0.000055 0.05 -179.95 56. D(C 4,C 3,C 2,C 1) 180.00 0.000612 -0.32 179.68 57. D(H 14,C 3,C 2,C 1) -0.00 0.000475 -0.24 -0.25 58. D(H 14,C 3,C 2,H 13) 180.00 0.000134 -0.05 179.95 59. D(C 4,C 3,C 2,H 13) -0.00 0.000271 -0.13 -0.13 60. D(C 10,C 4,C 3,H 14) 0.01 -0.000004 0.01 0.01 61. D(C 5,C 4,C 3,H 14) -180.00 0.000111 -0.07 -180.06 62. D(C 5,C 4,C 3,C 2) 0.00 -0.000030 0.02 0.02 63. D(C 10,C 4,C 3,C 2) -179.99 -0.000145 0.09 -179.91 64. D(C 6,C 5,C 4,C 3) -180.00 -0.000116 0.07 -179.93 65. D(H 15,C 5,C 4,C 10) -180.00 0.000044 -0.03 -180.03 66. D(H 15,C 5,C 4,C 3) 0.00 -0.000068 0.04 0.05 67. D(C 6,C 5,C 4,C 10) -0.00 -0.000004 0.00 0.00 68. D(H 16,C 6,C 5,H 15) 0.00 -0.000069 0.04 0.04 69. D(H 16,C 6,C 5,C 4) -180.00 -0.000023 0.01 -179.99 70. D(C 7,C 6,C 5,H 15) 180.00 0.000282 -0.17 179.83 71. D(C 7,C 6,C 5,C 4) 0.00 0.000327 -0.20 -0.20 72. D(H 17,C 7,C 6,H 16) -0.00 0.000190 -0.11 -0.12 73. D(H 17,C 7,C 6,C 5) -180.00 -0.000152 0.09 -179.91 74. D(C 8,C 7,C 6,H 16) 180.00 0.000019 -0.01 179.99 75. D(C 8,C 7,C 6,C 5) -0.00 -0.000323 0.19 0.19 76. D(C 10,C 8,C 7,H 17) 180.00 -0.000156 0.10 180.10 77. D(C 10,C 8,C 7,C 6) 0.00 0.000009 -0.00 -0.00 78. D(O 9,C 8,C 7,H 17) -0.00 0.001112 -0.68 -0.68 79. D(O 9,C 8,C 7,C 6) 180.00 0.001277 -0.78 179.22 80. D(H 18,O 9,C 8,C 7) 145.31 -0.003992 2.60 147.91 81. D(H 18,O 9,C 8,C 10) -34.69 -0.002717 1.82 -32.88 82. D(H 19,C 10,C 8,O 9) 0.00 -0.000811 0.50 0.50 83. D(C 4,C 10,C 8,O 9) -180.00 -0.000968 0.60 -179.40 84. D(C 4,C 10,C 8,C 7) -0.00 0.000313 -0.20 -0.20 85. D(H 19,C 10,C 4,C 5) -180.00 -0.000466 0.29 -179.71 86. D(H 19,C 10,C 4,C 3) -0.00 -0.000358 0.22 0.21 87. D(H 19,C 10,C 8,C 7) 180.00 0.000470 -0.29 179.71 88. D(C 8,C 10,C 4,C 5) 0.00 -0.000311 0.19 0.19 89. D(C 8,C 10,C 4,C 3) 180.00 -0.000202 0.12 180.12 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.827 %) Internal coordinates : 0.000 s ( 0.758 %) B/P matrices and projection : 0.001 s (27.833 %) Hessian update/contruction : 0.000 s ( 8.543 %) Making the step : 0.001 s (45.195 %) Converting the step to Cartesian: 0.000 s ( 2.756 %) Storing new data : 0.000 s ( 0.965 %) Checking convergence : 0.000 s ( 0.861 %) Final printing : 0.000 s (12.263 %) Total time : 0.003 s Time for energy+gradient : 6.846 s Time for complete geometry iter : 7.476 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 4.638776 0.333629 -0.181186 C 3.542593 -0.471498 -0.066633 C 2.221800 0.169583 -0.106601 C 1.101767 -0.571710 -0.005627 C -0.262676 -0.060342 -0.024354 C -0.572406 1.305523 -0.154246 C -1.902069 1.727228 -0.163194 C -2.970805 0.833404 -0.050196 C -2.669320 -0.529890 0.079681 O -3.706012 -1.423481 0.208407 C -1.338994 -0.956075 0.093092 O 3.677698 -1.696471 0.054665 H 5.419688 0.045908 0.333027 H 2.179999 1.256778 -0.216609 H 1.254402 -1.658039 0.100964 H 0.203515 2.069850 -0.250424 H -2.135022 2.797440 -0.265453 H -4.016931 1.158528 -0.058117 H -3.542805 -2.302923 -0.178631 H -1.123198 -2.027439 0.200530 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 8.766017 0.630468 -0.342393 1 C 6.0000 0 12.011 6.694530 -0.891001 -0.125917 2 C 6.0000 0 12.011 4.198593 0.320465 -0.201447 3 C 6.0000 0 12.011 2.082037 -1.080376 -0.010633 4 C 6.0000 0 12.011 -0.496387 -0.114030 -0.046023 5 C 6.0000 0 12.011 -1.081690 2.467080 -0.291483 6 C 6.0000 0 12.011 -3.594390 3.263987 -0.308392 7 C 6.0000 0 12.011 -5.614008 1.574905 -0.094857 8 C 6.0000 0 12.011 -5.044284 -1.001347 0.150575 9 O 8.0000 0 15.999 -7.003348 -2.689990 0.393833 10 C 6.0000 0 12.011 -2.530331 -1.806720 0.175919 11 O 8.0000 0 15.999 6.949842 -3.205865 0.103302 12 H 1.0000 0 1.008 10.241726 0.086753 0.629330 13 H 1.0000 0 1.008 4.119601 2.374967 -0.409332 14 H 1.0000 0 1.008 2.370476 -3.133240 0.190795 15 H 1.0000 0 1.008 0.384588 3.911450 -0.473233 16 H 1.0000 0 1.008 -4.034607 5.286395 -0.501634 17 H 1.0000 0 1.008 -7.590899 2.189300 -0.109825 18 H 1.0000 0 1.008 -6.694931 -4.351894 -0.337564 19 H 1.0000 0 1.008 -2.122537 -3.831305 0.378946 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.364906616746 0.00000000 0.00000000 C 2 1 0 1.468698320322 117.54718511 0.00000000 C 3 2 1 1.346916987349 120.36725130 179.65291257 C 4 3 2 1.457241557709 125.76804340 179.67603357 C 5 4 3 1.406552651631 123.23898814 0.00000000 C 6 5 4 1.394962532901 120.26827516 180.07562988 C 7 6 5 1.397814494633 122.34120739 359.80194747 C 8 7 6 1.402259351658 117.69593026 0.19544052 O 9 8 7 1.374702170184 118.58750630 179.22291755 C 9 8 7 1.396990745040 120.14732652 0.00000000 O 2 1 3 1.238355949611 120.27176389 179.42108171 H 1 2 3 0.978275152290 115.05505735 145.84855283 H 3 2 1 1.093546506385 118.10402102 359.46153028 H 4 3 2 1.102166141420 115.75637019 359.75472175 H 6 5 4 1.093389213425 122.05130857 0.04645009 H 7 6 5 1.100035497625 119.77276991 180.01417592 H 8 7 6 1.095512444489 122.66672492 180.09459000 H 10 9 8 0.974604129969 115.02946516 147.90909087 H 11 9 8 1.098149081205 119.05853695 179.70865431 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.579299704027 0.00000000 0.00000000 C 2 1 0 2.775437598759 117.54718511 0.00000000 C 3 2 1 2.545304231216 120.36725130 179.65291257 C 4 3 2 2.753787455038 125.76804340 179.67603357 C 5 4 3 2.657999304523 123.23898814 0.00000000 C 6 5 4 2.636097154264 120.26827516 180.07562988 C 7 6 5 2.641486580882 122.34120739 359.80194747 C 8 7 6 2.649886143364 117.69593026 0.19544052 O 9 8 7 2.597810617354 118.58750630 179.22291755 C 9 8 7 2.639929919747 120.14732652 0.00000000 O 2 1 3 2.340153601077 120.27176389 179.42108171 H 1 2 3 1.848672121448 115.05505735 145.84855283 H 3 2 1 2.066503411775 118.10402102 359.46153028 H 4 3 2 2.082792161365 115.75637019 359.75472175 H 6 5 4 2.066206171157 122.05130857 0.04645009 H 7 6 5 2.078765828103 119.77276991 180.01417592 H 8 7 6 2.070218496387 122.66672492 180.09459000 H 10 9 8 1.841734894631 115.02946516 147.90909087 H 11 9 8 2.075201017695 119.05853695 179.70865431 ************************************************************ * 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 ... 20 Number of basis functions ... 208 Number of shells ... 96 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 ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => 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 ... 4656 Shell pairs after pre-screening ... 3831 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9865 la=0 lb=0: 1147 shell pairs la=1 lb=0: 1395 shell pairs la=1 lb=1: 447 shell pairs la=2 lb=0: 485 shell pairs la=2 lb=1: 301 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.62 MB left = 4087.38 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 615.935543460687 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.671e-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 ... 0.005 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 ... 98027 Total number of batches ... 1542 Average number of points per batch ... 63 Average number of grid points per atom ... 4901 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: 26.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 11.5 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 -572.3483636862646335 0.00e+00 2.71e-03 2.50e-02 1.71e-02 0.700 0.2 2 -572.3503030903904119 -1.94e-03 2.24e-03 2.07e-02 1.23e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -572.3516192792629909 -1.32e-03 1.59e-03 1.43e-02 8.39e-03 0.700 0.2 4 -572.3525123737748572 -8.93e-04 3.87e-03 3.69e-02 6.01e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -572.3546208615456408 -2.11e-03 2.41e-04 2.21e-03 1.34e-03 0.2 *** Restarting incremental Fock matrix formation *** 6 -572.3546311071817172 -1.02e-05 2.49e-04 3.07e-03 3.14e-04 0.2 7 -572.3546040382112778 2.71e-05 1.94e-04 2.62e-03 1.16e-03 0.1 8 -572.3546347876959999 -3.07e-05 9.29e-05 6.56e-04 9.35e-05 0.1 9 -572.3546330363602692 1.75e-06 6.51e-05 4.65e-04 2.63e-04 0.2 10 -572.3546352787401474 -2.24e-06 3.84e-05 4.75e-04 6.62e-05 0.1 11 -572.3546348517173783 4.27e-07 2.64e-05 3.44e-04 1.19e-04 0.1 12 -572.3546353847938235 -5.33e-07 8.23e-06 8.94e-05 1.01e-05 0.1 13 -572.3546353647208207 2.01e-08 5.67e-06 6.54e-05 2.61e-05 0.1 14 -572.3546353883492657 -2.36e-08 2.44e-06 2.36e-05 2.98e-06 0.1 15 -572.3546353873701946 9.79e-10 1.71e-06 1.55e-05 6.11e-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 : -572.35463538994247 Eh -15574.56142 eV Components: Nuclear Repulsion : 615.93554346068743 Eh 16760.45822 eV Electronic Energy : -1188.29017885062967 Eh -32335.01965 eV One Electron Energy: -2000.70192443707447 Eh -54441.86713 eV Two Electron Energy: 812.41174558644468 Eh 22106.84749 eV Virial components: Potential Energy : -1139.47528982483800 Eh -31006.69899 eV Kinetic Energy : 567.12065443489541 Eh 15432.13756 eV Virial Ratio : 2.00922904308654 DFT components: N(Alpha) : 43.000000483783 electrons N(Beta) : 43.000000483783 electrons N(Total) : 86.000000967567 electrons E(X) : -73.882251994863 Eh E(C) : -2.893788348626 Eh E(XC) : -76.776040343489 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.7907e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5451e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7097e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3404e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.1059e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.0341e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 3.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021115257 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.375750646498 ------------------------- -------------------- ************************************************************ * 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 : 0.000265676 0.000094451 -0.000012721 2 C : 0.000278887 -0.000042991 0.000000816 3 C : 0.000297898 0.000030341 -0.000014540 4 C : 0.000175599 -0.000156216 0.000010068 5 C : 0.000032625 -0.000014030 0.000002073 6 C : -0.000019530 0.000314388 -0.000030891 7 C : -0.000166237 0.000381780 -0.000033469 8 C : -0.000290506 0.000151893 -0.000005102 9 C : -0.000294441 -0.000127236 0.000020219 10 O : -0.000294853 -0.000265778 0.000026919 11 C : -0.000135650 -0.000252619 0.000032146 12 O : 0.000181855 -0.000197897 0.000014286 13 H : 0.000038848 0.000004834 0.000001959 14 H : 0.000086661 0.000061277 -0.000010186 15 H : 0.000058624 -0.000084971 0.000006887 16 H : 0.000015719 0.000134637 -0.000014126 17 H : -0.000035508 0.000117405 -0.000010851 18 H : -0.000107342 0.000045171 -0.000000985 19 H : -0.000066016 -0.000056913 0.000000017 20 H : -0.000022308 -0.000137527 0.000017479 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 ... 0.0010970223 RMS gradient ... 0.0001416250 MAX gradient ... 0.0003817804 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.014078322 -0.028533198 -0.002339647 2 C : -0.019846673 0.043932690 -0.005846790 3 C : -0.012994639 -0.013327372 0.005784852 4 C : 0.005926300 0.004333183 -0.000280917 5 C : -0.000456060 0.000176797 -0.000081824 6 C : 0.003150616 -0.008077916 0.000686820 7 C : 0.003876161 -0.008171554 -0.000329420 8 C : -0.002091928 0.003604884 -0.002195096 9 C : 0.010282128 0.018124006 0.002655626 10 O : 0.008075135 -0.011046745 -0.000331265 11 C : -0.004201667 0.008555809 0.000460703 12 O : 0.002687422 -0.017118937 -0.002781078 13 H : 0.005898857 0.014060648 0.005686841 14 H : -0.001304941 -0.005054361 0.000346889 15 H : 0.001661060 0.001445376 -0.000058995 16 H : -0.004847075 -0.000501607 0.000226949 17 H : -0.001589762 -0.001182189 0.000278214 18 H : 0.001913675 -0.000862671 0.000401083 19 H : -0.010250266 -0.003193035 -0.001737779 20 H : 0.000033333 0.002836190 -0.000545166 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000188196 -0.0000085373 -0.0004004845 Norm of the Cartesian gradient ... 0.0739839502 RMS gradient ... 0.0095512869 MAX gradient ... 0.0439326901 ------- TIMINGS ------- Total SCF gradient time .... 0.814 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.034 sec ( 4.1%) RI-J Coulomb gradient .... 0.213 sec ( 26.2%) XC gradient .... 0.529 sec ( 65.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.375750646 Eh Current gradient norm .... 0.073983950 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 .... 0.910608659 Lowest eigenvalues of augmented Hessian: -0.015837952 0.015138954 0.017678174 0.019052727 0.021320549 Length of the computed step .... 0.453839007 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.014138 iter: 5 x= -0.024306 g= 12.907266 f(x)= 0.156849 iter: 10 x= -0.040602 g= 2.204511 f(x)= 0.000000 The output lambda is .... -0.040602 (11 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0317999364 Transforming coordinates: Iter 0: RMS(Cart)= 0.0418614237 RMS(Int)= 0.6659940091 Iter 5: RMS(Cart)= 0.0000016560 RMS(Int)= 0.0000013176 done Storing new coordinates .... done The predicted energy change is .... -0.008085696 Previously predicted energy change .... -0.023067895 Actually observed energy change .... -0.027472730 Ratio of predicted to observed change .... 1.190950892 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0274727296 0.0000050000 NO RMS gradient 0.0059509539 0.0001000000 NO MAX gradient 0.0246268130 0.0003000000 NO RMS step 0.0317999364 0.0020000000 NO MAX step 0.1600194357 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0157 Max(Angles) 4.93 Max(Dihed) 9.17 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3649 0.007232 -0.0105 1.3544 2. B(C 2,C 1) 1.4687 -0.003003 0.0046 1.4733 3. B(C 3,C 2) 1.3469 -0.012923 0.0138 1.3607 4. B(C 4,C 3) 1.4572 -0.003554 0.0059 1.4631 5. B(C 5,C 4) 1.4066 -0.009409 0.0123 1.4189 6. B(C 6,C 5) 1.3950 -0.003507 0.0047 1.3996 7. B(C 7,C 6) 1.3978 -0.006503 0.0083 1.4061 8. B(C 8,C 7) 1.4023 -0.005371 0.0069 1.4092 9. B(O 9,C 8) 1.3747 0.010705 -0.0154 1.3593 10. B(C 10,C 8) 1.3970 -0.007047 0.0089 1.4059 11. B(C 10,C 4) 1.4052 -0.007977 0.0105 1.4158 12. B(O 11,C 1) 1.2384 0.016951 -0.0157 1.2227 13. B(H 12,O 0) 0.9783 0.003561 -0.0079 0.9704 14. B(H 13,C 2) 1.0935 -0.005008 0.0099 1.1034 15. B(H 14,C 3) 1.1022 -0.001201 0.0025 1.1047 16. B(H 15,C 5) 1.0934 -0.003812 0.0076 1.1010 17. B(H 16,C 6) 1.1000 -0.000841 0.0019 1.1019 18. B(H 17,C 7) 1.0955 -0.002086 0.0043 1.0998 19. B(H 18,O 9) 0.9746 0.001859 -0.0040 0.9706 20. B(H 19,C 10) 1.0981 -0.002812 0.0058 1.1039 21. A(C 1,O 0,H 12) 115.06 0.022549 -4.93 110.13 22. A(C 2,C 1,O 11) 122.18 -0.011174 2.13 124.31 23. A(O 0,C 1,O 11) 120.27 -0.013452 2.52 122.79 24. A(O 0,C 1,C 2) 117.55 0.024627 -4.65 112.89 25. A(C 3,C 2,H 13) 121.53 -0.002007 0.41 121.94 26. A(C 1,C 2,H 13) 118.10 0.001084 -0.24 117.86 27. A(C 1,C 2,C 3) 120.37 0.000923 -0.17 120.20 28. A(C 2,C 3,C 4) 125.77 -0.005479 1.06 126.83 29. A(C 2,C 3,H 14) 115.76 0.000818 -0.10 115.66 30. A(C 4,C 3,H 14) 118.48 0.004661 -0.96 117.52 31. A(C 5,C 4,C 10) 117.26 -0.003702 0.71 117.97 32. A(C 3,C 4,C 10) 119.50 0.004668 -0.89 118.61 33. A(C 3,C 4,C 5) 123.24 -0.000967 0.18 123.42 34. A(C 4,C 5,C 6) 120.27 0.000802 -0.14 120.13 35. A(C 6,C 5,H 15) 117.68 -0.003549 0.73 118.41 36. A(C 4,C 5,H 15) 122.05 0.002747 -0.59 121.46 37. A(C 7,C 6,H 16) 117.89 -0.003559 0.74 118.62 38. A(C 5,C 6,C 7) 122.34 0.003345 -0.66 121.68 39. A(C 5,C 6,H 16) 119.77 0.000215 -0.07 119.70 40. A(C 6,C 7,C 8) 117.70 -0.005559 1.02 118.71 41. A(C 8,C 7,H 17) 119.64 0.002471 -0.44 119.19 42. A(C 6,C 7,H 17) 122.67 0.003088 -0.57 122.09 43. A(O 9,C 8,C 10) 121.26 -0.004090 0.76 122.02 44. A(C 7,C 8,C 10) 120.15 0.001366 -0.24 119.91 45. A(C 7,C 8,O 9) 118.59 0.002732 -0.52 118.06 46. A(C 8,O 9,H 18) 115.03 0.018003 -3.91 111.12 47. A(C 8,C 10,H 19) 119.06 -0.001246 0.21 119.26 48. A(C 4,C 10,H 19) 118.66 -0.002502 0.48 119.13 49. A(C 4,C 10,C 8) 122.29 0.003749 -0.68 121.60 50. D(O 11,C 1,O 0,H 12) -34.73 -0.008530 9.17 -25.56 51. D(C 2,C 1,O 0,H 12) 145.85 -0.008511 8.86 154.71 52. D(H 13,C 2,C 1,O 0) -0.54 0.000265 -0.10 -0.64 53. D(C 3,C 2,C 1,O 0) 179.65 -0.000009 0.15 179.80 54. D(C 3,C 2,C 1,O 11) 0.24 0.000018 -0.17 0.07 55. D(H 13,C 2,C 1,O 11) -179.95 0.000292 -0.42 -180.37 56. D(C 4,C 3,C 2,C 1) 179.68 0.000447 -0.35 179.32 57. D(H 14,C 3,C 2,C 1) -0.25 0.000328 -0.25 -0.49 58. D(H 14,C 3,C 2,H 13) 179.95 0.000038 0.00 179.96 59. D(C 4,C 3,C 2,H 13) -0.13 0.000157 -0.10 -0.22 60. D(C 10,C 4,C 3,H 14) 0.01 0.000006 -0.01 0.01 61. D(C 5,C 4,C 3,H 14) 179.94 0.000118 -0.12 179.82 62. D(C 5,C 4,C 3,C 2) 0.02 -0.000000 -0.01 0.01 63. D(C 10,C 4,C 3,C 2) -179.91 -0.000113 0.10 -179.81 64. D(C 6,C 5,C 4,C 3) -179.92 -0.000059 0.04 -179.89 65. D(H 15,C 5,C 4,C 10) 179.97 0.000064 -0.07 179.91 66. D(H 15,C 5,C 4,C 3) 0.05 -0.000052 0.04 0.09 67. D(C 6,C 5,C 4,C 10) 0.00 0.000058 -0.07 -0.07 68. D(H 16,C 6,C 5,H 15) 0.04 -0.000067 0.06 0.10 69. D(H 16,C 6,C 5,C 4) -179.99 -0.000059 0.06 -179.92 70. D(C 7,C 6,C 5,H 15) 179.83 0.000182 -0.16 179.67 71. D(C 7,C 6,C 5,C 4) -0.20 0.000191 -0.15 -0.35 72. D(H 17,C 7,C 6,H 16) -0.11 0.000084 -0.06 -0.18 73. D(H 17,C 7,C 6,C 5) -179.91 -0.000168 0.15 -179.76 74. D(C 8,C 7,C 6,H 16) 179.99 0.000016 -0.01 179.97 75. D(C 8,C 7,C 6,C 5) 0.20 -0.000237 0.20 0.39 76. D(C 10,C 8,C 7,H 17) -179.90 -0.000047 0.03 -179.87 77. D(C 10,C 8,C 7,C 6) -0.00 0.000021 -0.02 -0.02 78. D(O 9,C 8,C 7,H 17) -0.68 0.000608 -0.51 -1.19 79. D(O 9,C 8,C 7,C 6) 179.22 0.000676 -0.56 178.67 80. D(H 18,O 9,C 8,C 7) 147.91 -0.004015 4.22 152.13 81. D(H 18,O 9,C 8,C 10) -32.88 -0.003308 3.68 -29.20 82. D(H 19,C 10,C 8,O 9) 0.51 -0.000428 0.30 0.81 83. D(C 4,C 10,C 8,O 9) -179.40 -0.000498 0.34 -179.05 84. D(C 4,C 10,C 8,C 7) -0.20 0.000230 -0.21 -0.40 85. D(H 19,C 10,C 4,C 5) -179.71 -0.000343 0.29 -179.42 86. D(H 19,C 10,C 4,C 3) 0.22 -0.000235 0.19 0.40 87. D(H 19,C 10,C 8,C 7) 179.71 0.000301 -0.25 179.46 88. D(C 8,C 10,C 4,C 5) 0.19 -0.000271 0.25 0.44 89. D(C 8,C 10,C 4,C 3) -179.88 -0.000164 0.14 -179.74 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.599 %) Internal coordinates : 0.000 s ( 0.775 %) B/P matrices and projection : 0.001 s (29.115 %) Hessian update/contruction : 0.000 s ( 8.706 %) Making the step : 0.001 s (44.484 %) Converting the step to Cartesian: 0.000 s ( 2.714 %) Storing new data : 0.000 s ( 0.775 %) Checking convergence : 0.000 s ( 0.987 %) Final printing : 0.000 s (11.808 %) Total time : 0.003 s Time for energy+gradient : 6.453 s Time for complete geometry iter : 6.966 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 4.595800 0.361397 -0.156325 C 3.558051 -0.501997 -0.046064 C 2.246964 0.167969 -0.098734 C 1.101651 -0.560857 -0.005680 C -0.268454 -0.047886 -0.026999 C -0.585385 1.329404 -0.152627 C -1.921971 1.744661 -0.162765 C -2.981382 0.826122 -0.057958 C -2.679108 -0.544439 0.068373 O -3.712595 -1.418016 0.196313 C -1.338582 -0.967756 0.087047 O 3.710901 -1.708705 0.078247 H 5.386885 -0.011968 0.263661 H 2.232952 1.265929 -0.207280 H 1.236456 -1.652271 0.099299 H 0.201473 2.094163 -0.243453 H -2.160056 2.815945 -0.261958 H -4.034060 1.144500 -0.069203 H -3.475825 -2.293100 -0.150326 H -1.113715 -2.043092 0.195524 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 8.684803 0.682941 -0.295412 1 C 6.0000 0 12.011 6.723742 -0.948637 -0.087047 2 C 6.0000 0 12.011 4.246147 0.317416 -0.186580 3 C 6.0000 0 12.011 2.081818 -1.059866 -0.010734 4 C 6.0000 0 12.011 -0.507305 -0.090491 -0.051020 5 C 6.0000 0 12.011 -1.106217 2.512209 -0.288423 6 C 6.0000 0 12.011 -3.631999 3.296931 -0.307581 7 C 6.0000 0 12.011 -5.633995 1.561144 -0.109524 8 C 6.0000 0 12.011 -5.062780 -1.028841 0.129206 9 O 8.0000 0 15.999 -7.015788 -2.679662 0.370978 10 C 6.0000 0 12.011 -2.529554 -1.828793 0.164496 11 O 8.0000 0 15.999 7.012587 -3.228985 0.147865 12 H 1.0000 0 1.008 10.179737 -0.022617 0.498247 13 H 1.0000 0 1.008 4.219668 2.392258 -0.391703 14 H 1.0000 0 1.008 2.336563 -3.122340 0.187648 15 H 1.0000 0 1.008 0.380729 3.957394 -0.460059 16 H 1.0000 0 1.008 -4.081914 5.321365 -0.495028 17 H 1.0000 0 1.008 -7.623269 2.162791 -0.130775 18 H 1.0000 0 1.008 -6.568358 -4.333331 -0.284074 19 H 1.0000 0 1.008 -2.104617 -3.860885 0.369488 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.354447568105 0.00000000 0.00000000 C 2 1 0 1.473287986924 112.89479211 0.00000000 C 3 2 1 1.360731103630 120.19957162 179.79620256 C 4 3 2 1.463140976561 126.82618156 179.32298831 C 5 4 3 1.418856204053 123.42067705 0.00000000 C 6 5 4 1.399644380291 120.12871152 180.11737438 C 7 6 5 1.406075922309 121.67844609 359.64834037 C 8 7 6 1.409172377079 118.71334460 0.39583375 O 9 8 7 1.359265228872 118.06140243 178.67583644 C 9 8 7 1.405899676232 119.90552072 0.00000000 O 2 1 3 1.222686152230 122.79373696 179.72959869 H 1 2 3 0.970364074789 110.12802461 154.71016535 H 3 2 1 1.103400910328 117.86029296 359.36101684 H 4 3 2 1.104707578437 115.65539472 359.50533229 H 6 5 4 1.101022851234 121.46050834 0.08995998 H 7 6 5 1.101895166270 119.69819828 180.07673796 H 8 7 6 1.099828048175 122.09214444 180.24769038 H 10 9 8 0.970561889170 111.12231110 152.13512437 H 11 9 8 1.103938729260 119.26353700 179.45770979 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.559534966473 0.00000000 0.00000000 C 2 1 0 2.784110811683 112.89479211 0.00000000 C 3 2 1 2.571409127770 120.19957162 179.79620256 C 4 3 2 2.764935741018 126.82618156 179.32298831 C 5 4 3 2.681249649075 123.42067705 0.00000000 C 6 5 4 2.644944563632 120.12871152 180.11737438 C 7 6 5 2.657098416665 121.67844609 359.64834037 C 8 7 6 2.662949868167 118.71334460 0.39583375 O 9 8 7 2.568639025931 118.06140243 178.67583644 C 9 8 7 2.656765359846 119.90552072 0.00000000 O 2 1 3 2.310541975452 122.79373696 179.72959869 H 1 2 3 1.833722351547 110.12802461 154.71016535 H 3 2 1 2.085125536439 117.86029296 359.36101684 H 4 3 2 2.087594781313 115.65539472 359.50533229 H 6 5 4 2.080631656022 121.46050834 0.08995998 H 7 6 5 2.082280092542 119.69819828 180.07673796 H 8 7 6 2.078373805457 122.09214444 180.24769038 H 10 9 8 1.834096166552 111.12231110 152.13512437 H 11 9 8 2.086141866931 119.26353700 179.45770979 ************************************************************ * 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 ... 20 Number of basis functions ... 208 Number of shells ... 96 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 ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => 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 ... 4656 Shell pairs after pre-screening ... 3825 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9843 la=0 lb=0: 1145 shell pairs la=1 lb=0: 1394 shell pairs la=1 lb=1: 445 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 301 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.61 MB left = 4087.39 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.793475906718 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.834e-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 ... 98042 Total number of batches ... 1542 Average number of points per batch ... 63 Average number of grid points per atom ... 4902 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: 26.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 11.5 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 -572.3577881902049285 0.00e+00 1.44e-03 1.19e-02 2.47e-02 0.700 0.2 2 -572.3594556404189007 -1.67e-03 1.23e-03 1.07e-02 1.79e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -572.3606560896257633 -1.20e-03 8.89e-04 7.73e-03 1.27e-02 0.700 0.1 4 -572.3614747891238039 -8.19e-04 2.15e-03 1.84e-02 8.82e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -572.3634360149881104 -1.96e-03 1.60e-04 1.98e-03 1.04e-03 0.2 *** Restarting incremental Fock matrix formation *** 6 -572.3634383856863224 -2.37e-06 2.14e-04 2.42e-03 2.95e-04 0.2 7 -572.3634190228210628 1.94e-05 1.65e-04 2.06e-03 9.77e-04 0.2 8 -572.3634413672555183 -2.23e-05 9.03e-05 7.85e-04 1.11e-04 0.2 9 -572.3634397959201578 1.57e-06 6.14e-05 4.49e-04 1.81e-04 0.2 10 -572.3634419328006970 -2.14e-06 3.00e-05 3.09e-04 5.18e-05 0.2 11 -572.3634416439331289 2.89e-07 2.10e-05 2.46e-04 1.20e-04 0.2 12 -572.3634419895938663 -3.46e-07 7.85e-06 6.79e-05 9.22e-06 0.1 13 -572.3634419722125131 1.74e-08 5.49e-06 4.47e-05 2.55e-05 0.2 14 -572.3634419899995009 -1.78e-08 2.45e-06 2.35e-05 3.39e-06 0.2 15 -572.3634419842062471 5.79e-09 1.74e-06 1.70e-05 7.44e-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 : -572.36344199064183 Eh -15574.80106 eV Components: Nuclear Repulsion : 614.79347590671773 Eh 16729.38098 eV Electronic Energy : -1187.15691789735956 Eh -32304.18205 eV One Electron Energy: -1998.32951614575086 Eh -54377.31062 eV Two Electron Energy: 811.17259824839118 Eh 22073.12857 eV Virial components: Potential Energy : -1139.42004845679480 Eh -31005.19579 eV Kinetic Energy : 567.05660646615297 Eh 15430.39473 eV Virial Ratio : 2.00935856396694 DFT components: N(Alpha) : 43.000013738214 electrons N(Beta) : 43.000013738214 electrons N(Total) : 86.000027476428 electrons E(X) : -73.862379097503 Eh E(C) : -2.892762771589 Eh E(XC) : -76.755141869092 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.7933e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6969e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7399e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0434e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.4379e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1544e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021031173 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.384473163320 ------------------------- -------------------- ************************************************************ * 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 : 0.000260639 0.000099081 -0.000011815 2 C : 0.000275805 -0.000043521 0.000002153 3 C : 0.000302715 0.000029784 -0.000013368 4 C : 0.000168375 -0.000154394 0.000009048 5 C : 0.000033950 -0.000013179 0.000001235 6 C : -0.000020943 0.000322507 -0.000030657 7 C : -0.000162809 0.000385189 -0.000033016 8 C : -0.000290698 0.000148937 -0.000006093 9 C : -0.000294827 -0.000132629 0.000018749 10 O : -0.000291825 -0.000265398 0.000025271 11 C : -0.000131196 -0.000260168 0.000030784 12 O : 0.000185373 -0.000197960 0.000016538 13 H : 0.000035301 0.000002954 0.000000975 14 H : 0.000089971 0.000060305 -0.000009602 15 H : 0.000055086 -0.000084480 0.000006720 16 H : 0.000014873 0.000134855 -0.000013489 17 H : -0.000034848 0.000116248 -0.000010327 18 H : -0.000107151 0.000043579 -0.000001322 19 H : -0.000067442 -0.000055115 0.000001358 20 H : -0.000020350 -0.000136595 0.000016858 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 ... 0.0010991171 RMS gradient ... 0.0001418954 MAX gradient ... 0.0003851889 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.005906984 -0.020108001 -0.003504819 2 C : 0.000308157 0.013204521 0.000356719 3 C : 0.004650220 -0.004674486 0.003921731 4 C : -0.002118194 -0.003506528 0.000528313 5 C : 0.001732979 -0.000539206 0.000134971 6 C : 0.001088766 -0.001435886 0.000022408 7 C : 0.003142432 -0.000389541 -0.000457994 8 C : -0.004863641 0.000503702 -0.001682908 9 C : -0.001519668 0.001444039 0.000742504 10 O : 0.009367895 -0.003966623 0.001314874 11 C : -0.002741611 0.000935974 0.001433790 12 O : -0.002005470 0.000350888 -0.004118589 13 H : -0.005460871 0.011111250 0.003474734 14 H : -0.001023553 0.001811604 -0.000306942 15 H : 0.001005857 -0.000106397 -0.000000465 16 H : -0.000800161 0.002630386 -0.000226104 17 H : -0.000902691 0.000477829 0.000025900 18 H : -0.000531172 0.000138692 0.000214079 19 H : -0.005377442 0.003045314 -0.001799810 20 H : 0.000141183 -0.000927531 -0.000072391 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000392357 -0.0000853366 -0.0004316349 Norm of the Cartesian gradient ... 0.0333074256 RMS gradient ... 0.0042999702 MAX gradient ... 0.0201080007 ------- TIMINGS ------- Total SCF gradient time .... 1.069 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.038 sec ( 3.5%) RI-J Coulomb gradient .... 0.238 sec ( 22.2%) XC gradient .... 0.736 sec ( 68.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.384473163 Eh Current gradient norm .... 0.033307426 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 .... 0.892986385 Lowest eigenvalues of augmented Hessian: -0.007760548 0.015139125 0.017685978 0.019052726 0.021334709 Length of the computed step .... 0.504020761 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.014139 iter: 5 x= -0.006950 g= 42.003231 f(x)= 0.229210 iter: 10 x= -0.011013 g= 13.312680 f(x)= 0.000000 The output lambda is .... -0.011013 (11 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0476999046 Transforming coordinates: Iter 0: RMS(Cart)= 0.0601284442 RMS(Int)= 0.6674862922 Iter 5: RMS(Cart)= 0.0000411420 RMS(Int)= 0.0000311967 Iter 10: RMS(Cart)= 0.0000000630 RMS(Int)= 0.0000000512 done Storing new coordinates .... done The predicted energy change is .... -0.004626528 Previously predicted energy change .... -0.008085696 Actually observed energy change .... -0.008722517 Ratio of predicted to observed change .... 1.078758893 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0087225168 0.0000050000 NO RMS gradient 0.0024792550 0.0001000000 NO MAX gradient 0.0099733111 0.0003000000 NO RMS step 0.0476999046 0.0020000000 NO MAX step 0.2801858428 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0068 Max(Angles) 3.49 Max(Dihed) 16.05 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) 1.3544 -0.005384 0.0030 1.3574 2. B(C 2,C 1) 1.4733 -0.003329 0.0062 1.4795 3. B(C 3,C 2) 1.3607 0.002934 0.0033 1.3640 4. B(C 4,C 3) 1.4631 0.001853 0.0006 1.4637 5. B(C 5,C 4) 1.4189 0.002158 0.0027 1.4216 6. B(C 6,C 5) 1.3996 0.001158 0.0008 1.4004 7. B(C 7,C 6) 1.4061 0.001923 0.0012 1.4073 8. B(C 8,C 7) 1.4092 0.000509 0.0021 1.4113 9. B(O 9,C 8) 1.3593 -0.002486 -0.0017 1.3576 10. B(C 10,C 8) 1.4059 -0.000114 0.0034 1.4093 11. B(C 10,C 4) 1.4157 0.001500 0.0026 1.4184 12. B(O 11,C 1) 1.2227 -0.001020 -0.0044 1.2183 13. B(H 12,O 0) 0.9704 -0.007226 0.0068 0.9771 14. B(H 13,C 2) 1.1034 0.001849 0.0018 1.1052 15. B(H 14,C 3) 1.1047 0.000227 0.0008 1.1055 16. B(H 15,C 5) 1.1010 0.001272 0.0016 1.1026 17. B(H 16,C 6) 1.1019 0.000656 -0.0001 1.1018 18. B(H 17,C 7) 1.0998 0.000546 0.0012 1.1010 19. B(H 18,O 9) 0.9706 -0.003410 0.0022 0.9728 20. B(H 19,C 10) 1.1039 0.000927 0.0013 1.1052 21. A(C 1,O 0,H 12) 110.13 0.009973 -3.49 106.63 22. A(C 2,C 1,O 11) 124.31 -0.005066 1.48 125.80 23. A(O 0,C 1,O 11) 122.79 -0.000872 0.90 123.69 24. A(O 0,C 1,C 2) 112.89 0.005939 -2.38 110.52 25. A(C 3,C 2,H 13) 121.94 -0.001313 0.39 122.33 26. A(C 1,C 2,H 13) 117.86 0.000773 -0.25 117.61 27. A(C 1,C 2,C 3) 120.20 0.000541 -0.14 120.06 28. A(C 2,C 3,C 4) 126.83 -0.002220 0.74 127.57 29. A(C 2,C 3,H 14) 115.66 0.000079 -0.03 115.63 30. A(C 4,C 3,H 14) 117.52 0.002141 -0.71 116.80 31. A(C 5,C 4,C 10) 117.97 -0.001994 0.53 118.50 32. A(C 3,C 4,C 10) 118.61 0.001311 -0.50 118.11 33. A(C 3,C 4,C 5) 123.42 0.000684 -0.03 123.39 34. A(C 4,C 5,C 6) 120.13 0.000241 -0.10 120.03 35. A(C 6,C 5,H 15) 118.41 -0.002668 0.74 119.16 36. A(C 4,C 5,H 15) 121.46 0.002427 -0.65 120.81 37. A(C 7,C 6,H 16) 118.62 -0.001587 0.52 119.14 38. A(C 5,C 6,C 7) 121.68 0.001541 -0.48 121.20 39. A(C 5,C 6,H 16) 119.70 0.000046 -0.04 119.65 40. A(C 6,C 7,C 8) 118.71 -0.002572 0.76 119.47 41. A(C 8,C 7,H 17) 119.19 0.001237 -0.35 118.85 42. A(C 6,C 7,H 17) 122.09 0.001335 -0.41 121.68 43. A(O 9,C 8,C 10) 122.02 -0.001639 0.50 122.52 44. A(C 7,C 8,C 10) 119.91 0.001695 -0.32 119.58 45. A(C 7,C 8,O 9) 118.06 -0.000051 -0.18 117.89 46. A(C 8,O 9,H 18) 111.12 0.006275 -2.41 108.71 47. A(C 8,C 10,H 19) 119.26 -0.000590 0.16 119.43 48. A(C 4,C 10,H 19) 119.13 -0.000500 0.23 119.36 49. A(C 4,C 10,C 8) 121.60 0.001090 -0.39 121.21 50. D(O 11,C 1,O 0,H 12) -25.56 -0.007866 15.82 -9.74 51. D(C 2,C 1,O 0,H 12) 154.71 -0.007884 16.05 170.76 52. D(H 13,C 2,C 1,O 0) -0.64 0.000152 -0.35 -0.99 53. D(C 3,C 2,C 1,O 0) 179.80 -0.000019 -0.07 179.73 54. D(C 3,C 2,C 1,O 11) 0.07 -0.000052 0.17 0.25 55. D(H 13,C 2,C 1,O 11) 179.64 0.000119 -0.11 179.53 56. D(C 4,C 3,C 2,C 1) 179.32 0.000234 -0.34 178.99 57. D(H 14,C 3,C 2,C 1) -0.49 0.000152 -0.21 -0.70 58. D(H 14,C 3,C 2,H 13) 179.96 -0.000037 0.08 180.04 59. D(C 4,C 3,C 2,H 13) -0.22 0.000046 -0.04 -0.27 60. D(C 10,C 4,C 3,H 14) 0.01 0.000009 -0.01 -0.00 61. D(C 5,C 4,C 3,H 14) 179.82 0.000086 -0.15 179.67 62. D(C 5,C 4,C 3,C 2) 0.01 0.000006 -0.02 -0.02 63. D(C 10,C 4,C 3,C 2) -179.81 -0.000071 0.12 -179.69 64. D(C 6,C 5,C 4,C 3) -179.88 -0.000015 0.02 -179.86 65. D(H 15,C 5,C 4,C 10) 179.90 0.000052 -0.09 179.81 66. D(H 15,C 5,C 4,C 3) 0.09 -0.000030 0.05 0.14 67. D(C 6,C 5,C 4,C 10) -0.07 0.000067 -0.12 -0.19 68. D(H 16,C 6,C 5,H 15) 0.10 -0.000041 0.07 0.17 69. D(H 16,C 6,C 5,C 4) -179.92 -0.000054 0.10 -179.83 70. D(C 7,C 6,C 5,H 15) 179.67 0.000082 -0.14 179.54 71. D(C 7,C 6,C 5,C 4) -0.35 0.000069 -0.11 -0.46 72. D(H 17,C 7,C 6,H 16) -0.18 0.000006 -0.00 -0.18 73. D(H 17,C 7,C 6,C 5) -179.75 -0.000123 0.20 -179.55 74. D(C 8,C 7,C 6,H 16) 179.97 0.000005 -0.00 179.97 75. D(C 8,C 7,C 6,C 5) 0.40 -0.000123 0.20 0.60 76. D(C 10,C 8,C 7,H 17) -179.88 0.000034 -0.06 -179.94 77. D(C 10,C 8,C 7,C 6) -0.02 0.000035 -0.06 -0.08 78. D(O 9,C 8,C 7,H 17) -1.18 0.000244 -0.43 -1.61 79. D(O 9,C 8,C 7,C 6) 178.68 0.000245 -0.42 178.25 80. D(H 18,O 9,C 8,C 7) 152.14 -0.003764 8.00 160.13 81. D(H 18,O 9,C 8,C 10) -29.20 -0.003503 7.62 -21.58 82. D(H 19,C 10,C 8,O 9) 0.81 -0.000115 0.17 0.98 83. D(C 4,C 10,C 8,O 9) -179.04 -0.000139 0.21 -178.84 84. D(C 4,C 10,C 8,C 7) -0.40 0.000103 -0.18 -0.58 85. D(H 19,C 10,C 4,C 5) -179.42 -0.000184 0.30 -179.11 86. D(H 19,C 10,C 4,C 3) 0.41 -0.000107 0.17 0.58 87. D(H 19,C 10,C 8,C 7) 179.46 0.000128 -0.22 179.24 88. D(C 8,C 10,C 4,C 5) 0.44 -0.000160 0.26 0.71 89. D(C 8,C 10,C 4,C 3) -179.73 -0.000083 0.13 -179.61 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.888 %) Internal coordinates : 0.000 s ( 0.827 %) B/P matrices and projection : 0.001 s (27.618 %) Hessian update/contruction : 0.000 s (11.329 %) Making the step : 0.001 s (41.764 %) Converting the step to Cartesian: 0.000 s ( 4.072 %) Storing new data : 0.000 s ( 1.102 %) Checking convergence : 0.000 s ( 1.286 %) Final printing : 0.000 s (10.961 %) Total time : 0.003 s Time for energy+gradient : 6.688 s Time for complete geometry iter : 7.370 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 4.573675 0.385496 -0.101423 C 3.558840 -0.510563 -0.002695 C 2.251000 0.177596 -0.071969 C 1.095116 -0.542714 0.002816 C -0.277022 -0.033914 -0.027380 C -0.597224 1.346176 -0.144115 C -1.936242 1.755803 -0.163035 C -2.985594 0.821976 -0.077755 C -2.684645 -0.551659 0.041603 O -3.720947 -1.420909 0.157836 C -1.338908 -0.968930 0.072018 O 3.726763 -1.711354 0.115848 H 5.396988 -0.101118 0.099005 H 2.256005 1.278225 -0.172380 H 1.219045 -1.636705 0.102396 H 0.198118 2.106002 -0.220694 H -2.177379 2.826810 -0.256636 H -4.041062 1.134593 -0.099290 H -3.410464 -2.310725 -0.083298 H -1.106064 -2.044085 0.178241 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 8.642992 0.728481 -0.191662 1 C 6.0000 0 12.011 6.725233 -0.964824 -0.005092 2 C 6.0000 0 12.011 4.253774 0.335609 -0.136002 3 C 6.0000 0 12.011 2.069470 -1.025580 0.005321 4 C 6.0000 0 12.011 -0.523496 -0.064088 -0.051740 5 C 6.0000 0 12.011 -1.128589 2.543904 -0.272338 6 C 6.0000 0 12.011 -3.658967 3.317987 -0.308092 7 C 6.0000 0 12.011 -5.641955 1.553309 -0.146935 8 C 6.0000 0 12.011 -5.073245 -1.042485 0.078619 9 O 8.0000 0 15.999 -7.031571 -2.685129 0.298268 10 C 6.0000 0 12.011 -2.530169 -1.831013 0.136094 11 O 8.0000 0 15.999 7.042561 -3.233991 0.218921 12 H 1.0000 0 1.008 10.198830 -0.191085 0.187093 13 H 1.0000 0 1.008 4.263231 2.415496 -0.325750 14 H 1.0000 0 1.008 2.303661 -3.092924 0.193501 15 H 1.0000 0 1.008 0.374388 3.979768 -0.417051 16 H 1.0000 0 1.008 -4.114649 5.341897 -0.484973 17 H 1.0000 0 1.008 -7.636501 2.144071 -0.187631 18 H 1.0000 0 1.008 -6.444842 -4.366638 -0.157411 19 H 1.0000 0 1.008 -2.090157 -3.862761 0.336826 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.357408023216 0.00000000 0.00000000 C 2 1 0 1.479461730400 110.51440342 0.00000000 C 3 2 1 1.364004028078 120.06055924 179.72749381 C 4 3 2 1.463746074604 127.56713575 178.98505379 C 5 4 3 1.421550290045 123.38815834 0.00000000 C 6 5 4 1.400400874991 120.03046824 180.14075778 C 7 6 5 1.407283029005 121.20202460 359.53942542 C 8 7 6 1.411272214780 119.47129545 0.59801480 O 9 8 7 1.357581461364 117.88367353 178.25629826 C 9 8 7 1.409272607447 119.58081587 359.92065669 O 2 1 3 1.218257543782 123.68908702 179.49588874 H 1 2 3 0.977143924522 106.63484044 170.76382373 H 3 2 1 1.105210821354 117.61089295 359.01311452 H 4 3 2 1.105482470996 115.62859254 359.29609554 H 6 5 4 1.102618722672 120.81312137 0.14223050 H 7 6 5 1.101800329839 119.65284069 180.17385579 H 8 7 6 1.101002624544 121.68314803 180.45356455 H 10 9 8 0.972789099189 108.71262430 160.13648001 H 11 9 8 1.105195774117 119.42599554 179.24176118 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.565129415865 0.00000000 0.00000000 C 2 1 0 2.795777496073 110.51440342 0.00000000 C 3 2 1 2.577594058632 120.06055924 179.72749381 C 4 3 2 2.766079210604 127.56713575 178.98505379 C 5 4 3 2.686340733782 123.38815834 0.00000000 C 6 5 4 2.646374131436 120.03046824 180.14075778 C 7 6 5 2.659379517735 121.20202460 359.53942542 C 8 7 6 2.666917986346 119.47129545 0.59801480 O 9 8 7 2.565457166466 117.88367353 178.25629826 C 9 8 7 2.663139276111 119.58081587 359.92065669 O 2 1 3 2.302173118331 123.68908702 179.49588874 H 1 2 3 1.846534410771 106.63484044 170.76382373 H 3 2 1 2.088545772605 117.61089295 359.01311452 H 4 3 2 2.089059116033 115.62859254 359.29609554 H 6 5 4 2.083647415985 120.81312137 0.14223050 H 7 6 5 2.082100877659 119.65284069 180.17385579 H 8 7 6 2.080593433117 121.68314803 180.45356455 H 10 9 8 1.838304983531 108.71262430 160.13648001 H 11 9 8 2.088517337448 119.42599554 179.24176118 ************************************************************ * 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 ... 20 Number of basis functions ... 208 Number of shells ... 96 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 ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => 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 ... 4656 Shell pairs after pre-screening ... 3824 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9832 la=0 lb=0: 1144 shell pairs la=1 lb=0: 1394 shell pairs la=1 lb=1: 445 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 301 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.61 MB left = 4087.39 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.171257982034 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.870e-04 Time for diagonalization ... 0.007 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.010 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 ... 98043 Total number of batches ... 1541 Average number of points per batch ... 63 Average number of grid points per atom ... 4902 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 11.5 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 -572.3564576708620280 0.00e+00 1.55e-03 2.93e-02 6.05e-02 0.700 0.3 2 -572.3599137604919633 -3.46e-03 1.33e-03 2.61e-02 4.39e-02 0.700 0.3 ***Turning on AO-DIIS*** 3 -572.3624615442743107 -2.55e-03 9.91e-04 1.91e-02 3.14e-02 0.700 0.2 4 -572.3642238547131456 -1.76e-03 2.39e-03 4.53e-02 2.21e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -572.3683678936467913 -4.14e-03 1.83e-04 2.42e-03 2.09e-03 0.2 *** Restarting incremental Fock matrix formation *** 6 -572.3683670733632880 8.20e-07 4.19e-04 6.56e-03 7.10e-04 0.3 7 -572.3682822598148050 8.48e-05 3.29e-04 5.02e-03 2.37e-03 0.1 8 -572.3683766482099600 -9.44e-05 3.51e-05 2.92e-04 3.35e-05 0.2 9 -572.3683764534073362 1.95e-07 2.14e-05 2.03e-04 8.23e-05 0.1 10 -572.3683767345607976 -2.81e-07 1.27e-05 8.28e-05 2.39e-05 0.2 11 -572.3683767012901171 3.33e-08 8.29e-06 6.52e-05 4.22e-05 0.2 12 -572.3683767473542048 -4.61e-08 3.61e-06 2.82e-05 4.16e-06 0.2 13 -572.3683767395834820 7.77e-09 2.21e-06 1.84e-05 7.02e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -572.36837674444268 Eh -15574.93535 eV Components: Nuclear Repulsion : 614.17125798203369 Eh 16712.44957 eV Electronic Energy : -1186.53963472647638 Eh -32287.38492 eV One Electron Energy: -1997.02544830930810 Eh -54341.82513 eV Two Electron Energy: 810.48581358283172 Eh 22054.44021 eV Virial components: Potential Energy : -1139.38303179516652 Eh -31004.18852 eV Kinetic Energy : 567.01465505072383 Eh 15429.25317 eV Virial Ratio : 2.00944194589334 DFT components: N(Alpha) : 43.000016416056 electrons N(Beta) : 43.000016416056 electrons N(Total) : 86.000032832112 electrons E(X) : -73.847351624706 Eh E(C) : -2.891996239953 Eh E(XC) : -76.739347864659 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.7707e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8434e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.2060e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.0896e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.0247e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.4684e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 3 sec Finished LeanSCF after 3.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021002431 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.389379175025 ------------------------- -------------------- ************************************************************ * 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 ( 1.0 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : 0.000259331 0.000099726 -0.000009843 2 C : 0.000275273 -0.000044081 0.000003812 3 C : 0.000304426 0.000031491 -0.000008952 4 C : 0.000165413 -0.000150999 0.000008909 5 C : 0.000034020 -0.000011263 0.000000311 6 C : -0.000022286 0.000325489 -0.000028738 7 C : -0.000162617 0.000386203 -0.000031928 8 C : -0.000290543 0.000147375 -0.000009000 9 C : -0.000295354 -0.000135913 0.000014716 10 O : -0.000288744 -0.000266758 0.000022491 11 C : -0.000128740 -0.000263482 0.000026905 12 O : 0.000188363 -0.000198770 0.000018831 13 H : 0.000031626 0.000002592 -0.000000061 14 H : 0.000091985 0.000060094 -0.000007532 15 H : 0.000053554 -0.000083968 0.000006618 16 H : 0.000014854 0.000134527 -0.000012127 17 H : -0.000034892 0.000115804 -0.000009658 18 H : -0.000107318 0.000042534 -0.000002464 19 H : -0.000069374 -0.000054120 0.000002410 20 H : -0.000018977 -0.000136480 0.000015300 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 ... 0.0011000049 RMS gradient ... 0.0001420100 MAX gradient ... 0.0003862032 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.001851559 -0.004672112 -0.004114281 2 C : 0.006811551 -0.003718364 0.003193610 3 C : 0.008038058 0.000709283 0.000657455 4 C : -0.004736673 -0.004360116 0.000246147 5 C : 0.001784435 -0.000478123 0.000318221 6 C : -0.000260365 0.001135099 -0.000165823 7 C : 0.001828128 0.002538957 0.000049139 8 C : -0.003066818 -0.000654908 -0.001140424 9 C : -0.003980061 -0.003773337 -0.001319874 10 O : 0.004113460 -0.000232816 0.003536602 11 C : -0.000350647 -0.001814808 0.001671572 12 O : -0.003278933 0.004089246 -0.002595813 13 H : -0.002739316 0.003634122 0.002842126 14 H : -0.000739583 0.003224091 -0.000290534 15 H : 0.000379264 -0.000501919 -0.000053504 16 H : 0.000645868 0.002661625 -0.000266788 17 H : -0.000206975 0.000743302 -0.000111653 18 H : -0.001021489 0.000340091 -0.000005957 19 H : -0.001296424 0.002744791 -0.002609013 20 H : -0.000071920 -0.001614106 0.000158790 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000470574 -0.0001084951 -0.0004589195 Norm of the Cartesian gradient ... 0.0203818227 RMS gradient ... 0.0026312820 MAX gradient ... 0.0080380581 ------- TIMINGS ------- Total SCF gradient time .... 1.390 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.046 sec ( 3.3%) RI-J Coulomb gradient .... 0.214 sec ( 15.4%) XC gradient .... 1.049 sec ( 75.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.389379175 Eh Current gradient norm .... 0.020381823 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 .... 0.941150028 Lowest eigenvalues of augmented Hessian: -0.002690577 0.015137771 0.016932917 0.018131267 0.019052937 Length of the computed step .... 0.359123497 The final length of the internal step .... 0.359123497 Converting the step to Cartesian space: Initial RMS(Int)= 0.0380670146 Transforming coordinates: Iter 0: RMS(Cart)= 0.0457104392 RMS(Int)= 1.3227585512 Iter 5: RMS(Cart)= 0.0000045912 RMS(Int)= 0.0000037264 done Storing new coordinates .... done The predicted energy change is .... -0.001518790 Previously predicted energy change .... -0.004626528 Actually observed energy change .... -0.004906012 Ratio of predicted to observed change .... 1.060408999 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0049060117 0.0000050000 NO RMS gradient 0.0018525321 0.0001000000 NO MAX gradient 0.0070446686 0.0003000000 NO RMS step 0.0380670146 0.0020000000 NO MAX step 0.2030399156 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0040 Max(Angles) 1.43 Max(Dihed) 11.63 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) 1.3574 -0.004017 0.0040 1.3614 2. B(C 2,C 1) 1.4795 -0.000665 0.0021 1.4815 3. B(C 3,C 2) 1.3640 0.007045 -0.0037 1.3603 4. B(C 4,C 3) 1.4637 0.002310 -0.0017 1.4621 5. B(C 5,C 4) 1.4216 0.004844 -0.0032 1.4184 6. B(C 6,C 5) 1.4004 0.001627 -0.0009 1.3995 7. B(C 7,C 6) 1.4073 0.003836 -0.0029 1.4044 8. B(C 8,C 7) 1.4113 0.002311 -0.0014 1.4099 9. B(O 9,C 8) 1.3576 -0.003677 0.0029 1.3605 10. B(C 10,C 8) 1.4093 0.002373 -0.0011 1.4082 11. B(C 10,C 4) 1.4184 0.003743 -0.0023 1.4160 12. B(O 11,C 1) 1.2183 -0.004739 0.0016 1.2199 13. B(H 12,O 0) 0.9771 -0.003538 0.0037 0.9808 14. B(H 13,C 2) 1.1052 0.003237 -0.0031 1.1021 15. B(H 14,C 3) 1.1055 0.000533 -0.0004 1.1051 16. B(H 15,C 5) 1.1026 0.002317 -0.0022 1.1004 17. B(H 16,C 6) 1.1018 0.000775 -0.0009 1.1009 18. B(H 17,C 7) 1.1010 0.001076 -0.0008 1.1002 19. B(H 18,O 9) 0.9728 -0.002273 0.0022 0.9750 20. B(H 19,C 10) 1.1052 0.001572 -0.0014 1.1038 21. A(C 1,O 0,H 12) 106.63 0.002239 -1.43 105.21 22. A(C 2,C 1,O 11) 125.79 -0.001163 0.57 126.36 23. A(O 0,C 1,O 11) 123.69 0.004895 -0.54 123.15 24. A(O 0,C 1,C 2) 110.51 -0.003737 -0.02 110.49 25. A(C 3,C 2,H 13) 122.32 -0.000982 0.31 122.63 26. A(C 1,C 2,H 13) 117.61 0.000593 -0.20 117.41 27. A(C 1,C 2,C 3) 120.06 0.000388 -0.10 119.96 28. A(C 2,C 3,C 4) 127.57 -0.000267 0.27 127.84 29. A(C 2,C 3,H 14) 115.63 -0.000205 0.03 115.66 30. A(C 4,C 3,H 14) 116.80 0.000472 -0.30 116.50 31. A(C 5,C 4,C 10) 118.50 -0.000469 0.19 118.69 32. A(C 3,C 4,C 10) 118.11 -0.000496 -0.06 118.06 33. A(C 3,C 4,C 5) 123.39 0.000965 -0.14 123.25 34. A(C 4,C 5,C 6) 120.03 -0.000019 -0.03 120.00 35. A(C 6,C 5,H 15) 119.16 -0.001537 0.50 119.66 36. A(C 4,C 5,H 15) 120.81 0.001555 -0.46 120.35 37. A(C 7,C 6,H 16) 119.14 -0.000162 0.16 119.31 38. A(C 5,C 6,C 7) 121.20 0.000237 -0.16 121.04 39. A(C 5,C 6,H 16) 119.65 -0.000075 -0.00 119.65 40. A(C 6,C 7,C 8) 119.47 -0.000224 0.25 119.72 41. A(C 8,C 7,H 17) 118.85 0.000142 -0.12 118.73 42. A(C 6,C 7,H 17) 121.68 0.000081 -0.13 121.56 43. A(O 9,C 8,C 10) 122.51 -0.000213 0.17 122.68 44. A(C 7,C 8,C 10) 119.58 0.000637 -0.15 119.43 45. A(C 7,C 8,O 9) 117.88 -0.000430 -0.02 117.86 46. A(C 8,O 9,H 18) 108.71 -0.000508 -0.56 108.15 47. A(C 8,C 10,H 19) 119.43 -0.000346 0.12 119.55 48. A(C 4,C 10,H 19) 119.36 0.000509 -0.03 119.33 49. A(C 4,C 10,C 8) 121.21 -0.000163 -0.09 121.12 50. D(O 11,C 1,O 0,H 12) -9.74 -0.003699 11.63 1.89 51. D(C 2,C 1,O 0,H 12) 170.76 -0.003115 9.52 180.28 52. D(H 13,C 2,C 1,O 0) -0.99 -0.000375 1.32 0.34 53. D(C 3,C 2,C 1,O 0) 179.73 -0.000244 1.05 180.78 54. D(C 3,C 2,C 1,O 11) 0.24 0.000318 -1.13 -0.88 55. D(H 13,C 2,C 1,O 11) 179.53 0.000187 -0.85 178.68 56. D(C 4,C 3,C 2,C 1) 178.99 -0.000249 0.42 179.41 57. D(H 14,C 3,C 2,C 1) -0.70 -0.000177 0.27 -0.43 58. D(H 14,C 3,C 2,H 13) -179.95 -0.000052 -0.01 -179.96 59. D(C 4,C 3,C 2,H 13) -0.27 -0.000124 0.15 -0.12 60. D(C 10,C 4,C 3,H 14) -0.00 -0.000027 0.05 0.05 61. D(C 5,C 4,C 3,H 14) 179.67 -0.000020 0.02 179.69 62. D(C 5,C 4,C 3,C 2) -0.02 0.000054 -0.14 -0.16 63. D(C 10,C 4,C 3,C 2) -179.69 0.000047 -0.11 -179.80 64. D(C 6,C 5,C 4,C 3) -179.86 0.000023 -0.04 -179.90 65. D(H 15,C 5,C 4,C 10) 179.81 0.000008 -0.02 179.79 66. D(H 15,C 5,C 4,C 3) 0.14 0.000001 0.01 0.16 67. D(C 6,C 5,C 4,C 10) -0.19 0.000030 -0.07 -0.26 68. D(H 16,C 6,C 5,H 15) 0.17 0.000008 -0.01 0.16 69. D(H 16,C 6,C 5,C 4) -179.83 -0.000014 0.04 -179.78 70. D(C 7,C 6,C 5,H 15) 179.54 -0.000044 0.09 179.63 71. D(C 7,C 6,C 5,C 4) -0.46 -0.000066 0.14 -0.32 72. D(H 17,C 7,C 6,H 16) -0.18 -0.000068 0.16 -0.02 73. D(H 17,C 7,C 6,C 5) -179.55 -0.000016 0.06 -179.48 74. D(C 8,C 7,C 6,H 16) 179.97 -0.000018 0.05 180.02 75. D(C 8,C 7,C 6,C 5) 0.60 0.000033 -0.04 0.56 76. D(C 10,C 8,C 7,H 17) -179.94 0.000091 -0.22 -180.16 77. D(C 10,C 8,C 7,C 6) -0.08 0.000042 -0.12 -0.20 78. D(O 9,C 8,C 7,H 17) -1.60 -0.000141 0.28 -1.33 79. D(O 9,C 8,C 7,C 6) 178.26 -0.000189 0.38 178.64 80. D(H 18,O 9,C 8,C 7) 160.14 -0.002743 9.40 169.54 81. D(H 18,O 9,C 8,C 10) -21.58 -0.002966 9.89 -11.69 82. D(H 19,C 10,C 8,O 9) 0.99 0.000170 -0.34 0.65 83. D(C 4,C 10,C 8,O 9) -178.83 0.000167 -0.31 -179.14 84. D(C 4,C 10,C 8,C 7) -0.58 -0.000079 0.19 -0.39 85. D(H 19,C 10,C 4,C 5) -179.11 0.000038 -0.05 -179.16 86. D(H 19,C 10,C 4,C 3) 0.58 0.000049 -0.08 0.50 87. D(H 19,C 10,C 8,C 7) 179.24 -0.000075 0.15 179.40 88. D(C 8,C 10,C 4,C 5) 0.71 0.000040 -0.09 0.62 89. D(C 8,C 10,C 4,C 3) -179.60 0.000052 -0.12 -179.72 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.229 %) Internal coordinates : 0.000 s ( 1.802 %) B/P matrices and projection : 0.001 s (34.234 %) Hessian update/contruction : 0.000 s (15.233 %) Making the step : 0.001 s (26.863 %) Converting the step to Cartesian: 0.000 s ( 4.955 %) Storing new data : 0.000 s ( 1.433 %) Checking convergence : 0.000 s ( 1.597 %) Final printing : 0.000 s (12.572 %) Total time : 0.002 s Time for energy+gradient : 7.439 s Time for complete geometry iter : 8.057 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 4.572557 0.390237 -0.048481 C 3.551676 -0.508453 0.011545 C 2.244784 0.186316 -0.054043 C 1.090445 -0.530774 0.006905 C -0.281508 -0.026778 -0.029877 C -0.601315 1.350950 -0.136749 C -1.939904 1.758444 -0.164025 C -2.983679 0.821458 -0.093658 C -2.683865 -0.551645 0.017883 O -3.723662 -1.423983 0.112058 C -1.338377 -0.965560 0.053093 O 3.726791 -1.709395 0.134492 H 5.391638 -0.147532 -0.004215 H 2.258077 1.284582 -0.144481 H 1.211439 -1.625501 0.097447 H 0.198502 2.104152 -0.199502 H -2.181680 2.828935 -0.250703 H -4.038805 1.131682 -0.122745 H -3.371627 -2.327860 0.013666 H -1.101490 -2.039273 0.150484 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 8.640881 0.737440 -0.091615 1 C 6.0000 0 12.011 6.711695 -0.960837 0.021818 2 C 6.0000 0 12.011 4.242026 0.352086 -0.102127 3 C 6.0000 0 12.011 2.060643 -1.003018 0.013049 4 C 6.0000 0 12.011 -0.531972 -0.050604 -0.056460 5 C 6.0000 0 12.011 -1.136320 2.552925 -0.258418 6 C 6.0000 0 12.011 -3.665888 3.322978 -0.309962 7 C 6.0000 0 12.011 -5.638335 1.552330 -0.176989 8 C 6.0000 0 12.011 -5.071769 -1.042458 0.033794 9 O 8.0000 0 15.999 -7.036702 -2.690937 0.211759 10 C 6.0000 0 12.011 -2.529167 -1.824644 0.100331 11 O 8.0000 0 15.999 7.042614 -3.230289 0.254154 12 H 1.0000 0 1.008 10.188719 -0.278795 -0.007966 13 H 1.0000 0 1.008 4.267148 2.427508 -0.273029 14 H 1.0000 0 1.008 2.289289 -3.071752 0.184149 15 H 1.0000 0 1.008 0.375115 3.976271 -0.377003 16 H 1.0000 0 1.008 -4.122778 5.345913 -0.473761 17 H 1.0000 0 1.008 -7.632235 2.138569 -0.231955 18 H 1.0000 0 1.008 -6.371452 -4.399017 0.025825 19 H 1.0000 0 1.008 -2.081515 -3.853667 0.284373 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.361412785150 0.00000000 0.00000000 C 2 1 0 1.481544273869 110.48476617 0.00000000 C 3 2 1 1.360305390185 119.95768623 180.78335194 C 4 3 2 1.462059832181 127.83889929 179.40990830 C 5 4 3 1.418390929505 123.25083353 359.84635664 C 6 5 4 1.399506327966 119.99662479 180.09620711 C 7 6 5 1.404407617795 121.03923263 359.68146242 C 8 7 6 1.409872377079 119.71545577 0.55152685 O 9 8 7 1.360522302007 117.86628605 178.62392903 C 9 8 7 1.408155340153 119.43546129 359.80474842 O 2 1 3 1.219853983501 123.13946566 181.60215515 H 1 2 3 0.980840045657 105.20580959 180.28608713 H 3 2 1 1.102063548264 117.40811477 0.33775630 H 4 3 2 1.105108228273 115.65579108 359.56574931 H 6 5 4 1.100435779200 120.34833303 0.15217695 H 7 6 5 1.100871954078 119.65207164 180.21589863 H 8 7 6 1.100171044298 121.55586153 180.51133717 H 10 9 8 0.974988763001 108.14837206 169.53743514 H 11 9 8 1.103838424613 119.54967290 179.39534843 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.572697319152 0.00000000 0.00000000 C 2 1 0 2.799712932892 110.48476617 0.00000000 C 3 2 1 2.570604645947 119.95768623 180.78335194 C 4 3 2 2.762892674228 127.83889929 179.40990830 C 5 4 3 2.680370407602 123.25083353 359.84635664 C 6 5 4 2.644683682545 119.99662479 180.09620711 C 7 6 5 2.653945778025 121.03923263 359.68146242 C 8 7 6 2.664272676459 119.71545577 0.55152685 O 9 8 7 2.571014549885 117.86628605 178.62392903 C 9 8 7 2.661027946908 119.43546129 359.80474842 O 2 1 3 2.305189952190 123.13946566 181.60215515 H 1 2 3 1.853519067475 105.20580959 180.28608713 H 3 2 1 2.082598288397 117.40811477 0.33775630 H 4 3 2 2.088351899778 115.65579108 359.56574931 H 6 5 4 2.079522250657 120.34833303 0.15217695 H 7 6 5 2.080346501722 119.65207164 180.21589863 H 8 7 6 2.079021974194 121.55586153 180.51133717 H 10 9 8 1.842461745723 108.14837206 169.53743514 H 11 9 8 2.085952318618 119.54967290 179.39534843 ************************************************************ * 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 ... 20 Number of basis functions ... 208 Number of shells ... 96 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 ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => 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 ... 4656 Shell pairs after pre-screening ... 3824 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9836 la=0 lb=0: 1143 shell pairs la=1 lb=0: 1394 shell pairs la=1 lb=1: 446 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 301 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.61 MB left = 4087.39 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.420716983725 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.826e-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 ... 98032 Total number of batches ... 1540 Average number of points per batch ... 63 Average number of grid points per atom ... 4902 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: 25.9 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: 11.5 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 -572.3624093716205152 0.00e+00 1.26e-03 2.01e-02 4.19e-02 0.700 0.2 2 -572.3645810843406707 -2.17e-03 1.08e-03 1.78e-02 3.04e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -572.3661892377372169 -1.61e-03 7.99e-04 1.29e-02 2.16e-02 0.700 0.2 4 -572.3673081861938954 -1.12e-03 1.92e-03 3.07e-02 1.53e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -572.3699102209275225 -2.60e-03 1.12e-04 1.27e-03 9.06e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -572.3699096446857766 5.76e-07 2.51e-04 3.64e-03 4.27e-04 0.2 7 -572.3698801545069728 2.95e-05 1.94e-04 2.86e-03 1.47e-03 0.2 8 -572.3699132350641321 -3.31e-05 2.87e-05 3.38e-04 4.69e-05 0.1 9 -572.3699130313254955 2.04e-07 1.92e-05 2.42e-04 1.01e-04 0.1 10 -572.3699133049760803 -2.74e-07 6.90e-06 7.70e-05 1.19e-05 0.1 11 -572.3699132979149908 7.06e-09 4.42e-06 5.89e-05 2.76e-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 : -572.36991330835804 Eh -15574.97716 eV Components: Nuclear Repulsion : 614.42071698372524 Eh 16719.23770 eV Electronic Energy : -1186.79063029208328 Eh -32294.21486 eV One Electron Energy: -1997.48889020180286 Eh -54354.43603 eV Two Electron Energy: 810.69825990971958 Eh 22060.22117 eV Virial components: Potential Energy : -1139.40578413663934 Eh -31004.80764 eV Kinetic Energy : 567.03587082828130 Eh 15429.83048 eV Virial Ratio : 2.00940688720854 DFT components: N(Alpha) : 43.000016910036 electrons N(Beta) : 43.000016910036 electrons N(Total) : 86.000033820072 electrons E(X) : -73.850731113138 Eh E(C) : -2.892286185727 Eh E(XC) : -76.743017298865 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.0611e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.8933e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.4167e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.0636e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.7645e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.1598e-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: 12.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021021143 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.390934451415 ------------------------- -------------------- ************************************************************ * 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 : 0.000260408 0.000098025 -0.000006883 2 C : 0.000276166 -0.000044637 0.000003521 3 C : 0.000304419 0.000033268 -0.000005777 4 C : 0.000165612 -0.000148460 0.000008750 5 C : 0.000033322 -0.000009743 -0.000000062 6 C : -0.000022954 0.000325052 -0.000026056 7 C : -0.000163755 0.000385901 -0.000030274 8 C : -0.000290347 0.000147088 -0.000011046 9 C : -0.000295583 -0.000136446 0.000011409 10 O : -0.000287729 -0.000267936 0.000020674 11 C : -0.000128860 -0.000263593 0.000022764 12 O : 0.000189713 -0.000199203 0.000019281 13 H : 0.000029941 0.000002918 -0.000000032 14 H : 0.000092328 0.000060468 -0.000005780 15 H : 0.000053679 -0.000083755 0.000006408 16 H : 0.000015361 0.000134086 -0.000010675 17 H : -0.000035199 0.000115965 -0.000009035 18 H : -0.000107521 0.000042156 -0.000003333 19 H : -0.000070485 -0.000054219 0.000003084 20 H : -0.000018516 -0.000136933 0.000013065 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 ... 0.0011001508 RMS gradient ... 0.0001420289 MAX gradient ... 0.0003859009 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.002103378 0.001191274 0.001543698 2 C : 0.004543176 -0.005463592 -0.003086183 3 C : 0.003535841 0.002212634 0.000379195 4 C : -0.002673306 -0.001698985 0.000088645 5 C : 0.000722470 -0.000186303 -0.000027711 6 C : -0.000384148 0.000796967 -0.000020215 7 C : 0.000549581 0.001748621 0.000339705 8 C : -0.000424526 -0.000717211 -0.000551924 9 C : -0.001468913 -0.001385675 -0.001460659 10 O : -0.000512298 -0.000153570 0.002829075 11 C : 0.000896753 -0.001227921 0.001014449 12 O : -0.001333432 0.001976950 0.001512958 13 H : -0.000876120 0.000148991 -0.000493547 14 H : -0.000586139 0.001264190 0.000014863 15 H : 0.000030419 -0.000186490 -0.000059009 16 H : 0.000250551 0.001060387 -0.000111745 17 H : 0.000132177 0.000250110 -0.000089725 18 H : -0.000401621 0.000124095 -0.000153360 19 H : 0.000380009 0.000846564 -0.001828333 20 H : -0.000277095 -0.000601036 0.000159824 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000645191 -0.0001340745 -0.0004738235 Norm of the Cartesian gradient ... 0.0116887635 RMS gradient ... 0.0015090129 MAX gradient ... 0.0054635923 ------- TIMINGS ------- Total SCF gradient time .... 0.921 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.036 sec ( 3.9%) RI-J Coulomb gradient .... 0.212 sec ( 23.0%) XC gradient .... 0.633 sec ( 68.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.390934451 Eh Current gradient norm .... 0.011688763 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 .... 0.975215413 Lowest eigenvalues of augmented Hessian: -0.000860109 0.011572167 0.015149201 0.019052767 0.020539548 Length of the computed step .... 0.226880681 The final length of the internal step .... 0.226880681 Converting the step to Cartesian space: Initial RMS(Int)= 0.0240493041 Transforming coordinates: Iter 0: RMS(Cart)= 0.0373208942 RMS(Int)= 1.1468179475 Iter 5: RMS(Cart)= 0.0000004724 RMS(Int)= 0.0000003743 done Storing new coordinates .... done The predicted energy change is .... -0.000452191 Previously predicted energy change .... -0.001518790 Actually observed energy change .... -0.001555276 Ratio of predicted to observed change .... 1.024023435 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0015552764 0.0000050000 NO RMS gradient 0.0009456442 0.0001000000 NO MAX gradient 0.0038012008 0.0003000000 NO RMS step 0.0240493041 0.0020000000 NO MAX step 0.1308674771 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0036 Max(Angles) 0.63 Max(Dihed) 7.50 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) 1.3614 -0.001388 0.0024 1.3638 2. B(C 2,C 1) 1.4815 0.001178 -0.0012 1.4804 3. B(C 3,C 2) 1.3603 0.003421 -0.0036 1.3568 4. B(C 4,C 3) 1.4621 0.000685 -0.0012 1.4609 5. B(C 5,C 4) 1.4184 0.002298 -0.0030 1.4154 6. B(C 6,C 5) 1.3995 0.000398 -0.0006 1.3989 7. B(C 7,C 6) 1.4044 0.001773 -0.0024 1.4020 8. B(C 8,C 7) 1.4099 0.000973 -0.0013 1.4086 9. B(O 9,C 8) 1.3605 -0.000272 0.0011 1.3616 10. B(C 10,C 8) 1.4082 0.001497 -0.0018 1.4064 11. B(C 10,C 4) 1.4160 0.001658 -0.0022 1.4138 12. B(O 11,C 1) 1.2199 -0.001990 0.0019 1.2218 13. B(H 12,O 0) 0.9808 -0.000839 0.0018 0.9826 14. B(H 13,C 2) 1.1021 0.001254 -0.0025 1.0995 15. B(H 14,C 3) 1.1051 0.000182 -0.0004 1.1047 16. B(H 15,C 5) 1.1004 0.000912 -0.0019 1.0986 17. B(H 16,C 6) 1.1009 0.000219 -0.0005 1.1003 18. B(H 17,C 7) 1.1002 0.000424 -0.0008 1.0993 19. B(H 18,O 9) 0.9750 -0.000458 0.0010 0.9760 20. B(H 19,C 10) 1.1038 0.000541 -0.0011 1.1027 21. A(C 1,O 0,H 12) 105.21 -0.000599 -0.18 105.03 22. A(C 2,C 1,O 11) 126.35 0.000674 -0.02 126.34 23. A(O 0,C 1,O 11) 123.14 0.003078 -0.63 122.51 24. A(O 0,C 1,C 2) 110.48 -0.003801 0.63 111.12 25. A(C 3,C 2,H 13) 122.63 -0.000728 0.20 122.83 26. A(C 1,C 2,H 13) 117.41 0.000525 -0.14 117.26 27. A(C 1,C 2,C 3) 119.96 0.000202 -0.05 119.91 28. A(C 2,C 3,C 4) 127.84 0.000268 0.01 127.85 29. A(C 2,C 3,H 14) 115.66 -0.000147 0.03 115.69 30. A(C 4,C 3,H 14) 116.51 -0.000121 -0.04 116.46 31. A(C 5,C 4,C 10) 118.69 0.000122 0.01 118.70 32. A(C 3,C 4,C 10) 118.06 -0.000664 0.10 118.16 33. A(C 3,C 4,C 5) 123.25 0.000542 -0.11 123.14 34. A(C 4,C 5,C 6) 120.00 -0.000015 -0.01 119.99 35. A(C 6,C 5,H 15) 119.66 -0.000621 0.22 119.88 36. A(C 4,C 5,H 15) 120.35 0.000636 -0.22 120.13 37. A(C 7,C 6,H 16) 119.31 0.000308 -0.03 119.28 38. A(C 5,C 6,C 7) 121.04 -0.000240 0.01 121.05 39. A(C 5,C 6,H 16) 119.65 -0.000069 0.01 119.67 40. A(C 6,C 7,C 8) 119.72 0.000543 -0.04 119.68 41. A(C 8,C 7,H 17) 118.73 -0.000260 0.02 118.75 42. A(C 6,C 7,H 17) 121.56 -0.000283 0.02 121.57 43. A(O 9,C 8,C 10) 122.69 0.000066 0.02 122.71 44. A(C 7,C 8,C 10) 119.44 -0.000123 -0.01 119.43 45. A(C 7,C 8,O 9) 117.87 0.000052 -0.01 117.86 46. A(C 8,O 9,H 18) 108.15 -0.001583 0.20 108.34 47. A(C 8,C 10,H 19) 119.55 -0.000273 0.08 119.63 48. A(C 4,C 10,H 19) 119.33 0.000561 -0.11 119.22 49. A(C 4,C 10,C 8) 121.12 -0.000288 0.02 121.14 50. D(O 11,C 1,O 0,H 12) 1.89 0.001330 -1.11 0.78 51. D(C 2,C 1,O 0,H 12) -179.71 -0.000476 4.84 -174.87 52. D(H 13,C 2,C 1,O 0) 0.34 0.000775 -2.65 -2.31 53. D(C 3,C 2,C 1,O 0) -179.22 0.000937 -3.01 -182.22 54. D(C 3,C 2,C 1,O 11) -0.88 -0.000897 3.11 2.23 55. D(H 13,C 2,C 1,O 11) 178.67 -0.001059 3.47 182.14 56. D(C 4,C 3,C 2,C 1) 179.41 -0.000215 0.42 179.83 57. D(H 14,C 3,C 2,C 1) -0.43 -0.000173 0.31 -0.12 58. D(H 14,C 3,C 2,H 13) -179.96 -0.000009 -0.05 -180.02 59. D(C 4,C 3,C 2,H 13) -0.12 -0.000051 0.05 -0.07 60. D(C 10,C 4,C 3,H 14) 0.05 0.000011 -0.03 0.02 61. D(C 5,C 4,C 3,H 14) 179.69 -0.000050 0.11 179.80 62. D(C 5,C 4,C 3,C 2) -0.15 -0.000008 0.00 -0.15 63. D(C 10,C 4,C 3,C 2) -179.80 0.000053 -0.14 -179.93 64. D(C 6,C 5,C 4,C 3) -179.90 0.000033 -0.08 -179.98 65. D(H 15,C 5,C 4,C 10) 179.79 -0.000033 0.07 179.86 66. D(H 15,C 5,C 4,C 3) 0.15 0.000032 -0.06 0.09 67. D(C 6,C 5,C 4,C 10) -0.26 -0.000032 0.06 -0.20 68. D(H 16,C 6,C 5,H 15) 0.16 0.000034 -0.07 0.09 69. D(H 16,C 6,C 5,C 4) -179.78 0.000033 -0.06 -179.84 70. D(C 7,C 6,C 5,H 15) 179.63 -0.000080 0.18 179.80 71. D(C 7,C 6,C 5,C 4) -0.32 -0.000082 0.19 -0.13 72. D(H 17,C 7,C 6,H 16) -0.02 -0.000047 0.13 0.10 73. D(H 17,C 7,C 6,C 5) -179.49 0.000069 -0.12 -179.61 74. D(C 8,C 7,C 6,H 16) -179.98 -0.000007 0.03 -179.96 75. D(C 8,C 7,C 6,C 5) 0.55 0.000109 -0.22 0.33 76. D(C 10,C 8,C 7,H 17) 179.84 0.000023 -0.09 179.75 77. D(C 10,C 8,C 7,C 6) -0.20 -0.000017 0.00 -0.19 78. D(O 9,C 8,C 7,H 17) -1.34 -0.000255 0.57 -0.76 79. D(O 9,C 8,C 7,C 6) 178.62 -0.000295 0.67 179.30 80. D(H 18,O 9,C 8,C 7) 169.54 -0.001434 6.82 176.36 81. D(H 18,O 9,C 8,C 10) -11.68 -0.001724 7.50 -4.19 82. D(H 19,C 10,C 8,O 9) 0.64 0.000171 -0.41 0.23 83. D(C 4,C 10,C 8,O 9) -179.15 0.000193 -0.44 -179.59 84. D(C 4,C 10,C 8,C 7) -0.39 -0.000099 0.25 -0.14 85. D(H 19,C 10,C 4,C 5) -179.17 0.000147 -0.31 -179.48 86. D(H 19,C 10,C 4,C 3) 0.49 0.000090 -0.18 0.31 87. D(H 19,C 10,C 8,C 7) 179.40 -0.000122 0.28 179.68 88. D(C 8,C 10,C 4,C 5) 0.62 0.000123 -0.28 0.34 89. D(C 8,C 10,C 4,C 3) -179.72 0.000066 -0.15 -179.87 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.760 %) Internal coordinates : 0.000 s ( 0.638 %) B/P matrices and projection : 0.002 s (56.522 %) Hessian update/contruction : 0.000 s (11.827 %) Making the step : 0.001 s (18.030 %) Converting the step to Cartesian: 0.000 s ( 2.372 %) Storing new data : 0.000 s ( 0.882 %) Checking convergence : 0.000 s ( 0.791 %) Final printing : 0.000 s ( 8.179 %) Total time : 0.003 s Time for energy+gradient : 5.928 s Time for complete geometry iter : 6.494 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 4.576940 0.385990 -0.058832 C 3.545519 -0.499451 0.051353 C 2.239229 0.193713 -0.017075 C 1.089091 -0.524527 0.028751 C -0.282630 -0.024468 -0.021481 C -0.601593 1.350460 -0.127305 C -1.939554 1.756646 -0.169845 C -2.981719 0.820572 -0.111919 C -2.681702 -0.551275 -0.002198 O -3.722376 -1.426638 0.066101 C -1.337798 -0.963232 0.043651 O 3.721228 -1.707067 0.110811 H 5.387268 -0.169047 -0.086908 H 2.254532 1.289780 -0.102808 H 1.211210 -1.619079 0.115250 H 0.199778 2.100249 -0.177304 H -2.181402 2.826704 -0.254774 H -4.035962 1.129725 -0.150997 H -3.360890 -2.333112 0.079728 H -1.099172 -2.035945 0.134895 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 8.649164 0.729416 -0.111176 1 C 6.0000 0 12.011 6.700060 -0.943825 0.097044 2 C 6.0000 0 12.011 4.231529 0.366065 -0.032267 3 C 6.0000 0 12.011 2.058084 -0.991212 0.054331 4 C 6.0000 0 12.011 -0.534094 -0.046237 -0.040594 5 C 6.0000 0 12.011 -1.136845 2.552000 -0.240571 6 C 6.0000 0 12.011 -3.665226 3.319580 -0.320961 7 C 6.0000 0 12.011 -5.634632 1.550656 -0.211496 8 C 6.0000 0 12.011 -5.067681 -1.041758 -0.004153 9 O 8.0000 0 15.999 -7.034271 -2.695954 0.124913 10 C 6.0000 0 12.011 -2.528071 -1.820244 0.082488 11 O 8.0000 0 15.999 7.032102 -3.225889 0.209403 12 H 1.0000 0 1.008 10.180462 -0.319452 -0.164233 13 H 1.0000 0 1.008 4.260448 2.437331 -0.194280 14 H 1.0000 0 1.008 2.288855 -3.059617 0.217792 15 H 1.0000 0 1.008 0.377526 3.968896 -0.335057 16 H 1.0000 0 1.008 -4.122253 5.341696 -0.481453 17 H 1.0000 0 1.008 -7.626862 2.134872 -0.285343 18 H 1.0000 0 1.008 -6.351162 -4.408943 0.150665 19 H 1.0000 0 1.008 -2.077134 -3.847378 0.254914 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.363809689885 0.00000000 0.00000000 C 2 1 0 1.480389548029 111.07619938 0.00000000 C 3 2 1 1.356755156483 119.90639461 177.76356413 C 4 3 2 1.460890692221 127.85044640 179.83000212 C 5 4 3 1.415401694577 123.13929448 359.84745519 C 6 5 4 1.398905911897 119.99099813 180.01671458 C 7 6 5 1.402033438266 121.05253545 359.87151782 C 8 7 6 1.408549719322 119.67963597 0.32974770 O 9 8 7 1.361590264118 117.85639464 179.28692734 C 9 8 7 1.406374085225 119.43028139 359.80716354 O 2 1 3 1.221779671854 122.47169667 175.71787933 H 1 2 3 0.982591355973 105.02635646 185.09645789 H 3 2 1 1.099521423551 117.26345586 357.66854566 H 4 3 2 1.104735695650 115.68598359 359.87865502 H 6 5 4 1.098580420895 120.13298641 0.08494124 H 7 6 5 1.100330158592 119.66571119 180.15704962 H 8 7 6 1.099332090065 121.57472282 180.38749198 H 10 9 8 0.975988477779 108.34416434 176.35386805 H 11 9 8 1.102715196380 119.63253434 179.67780183 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.577226812671 0.00000000 0.00000000 C 2 1 0 2.797530817294 111.07619938 0.00000000 C 3 2 1 2.563895676538 119.90639461 177.76356413 C 4 3 2 2.760683319892 127.85044640 179.83000212 C 5 4 3 2.674721572239 123.13929448 359.84745519 C 6 5 4 2.643549060609 119.99099813 180.01671458 C 7 6 5 2.649459228923 121.05253545 359.87151782 C 8 7 6 2.661773215530 119.67963597 0.32974770 O 9 8 7 2.573032705797 117.85639464 179.28692734 C 9 8 7 2.657661862920 119.43028139 359.80716354 O 2 1 3 2.308828975796 122.47169667 175.71787933 H 1 2 3 1.856828564347 105.02635646 185.09645789 H 3 2 1 2.077794368890 117.26345586 357.66854566 H 4 3 2 2.087647915145 115.68598359 359.87865502 H 6 5 4 2.076016131579 120.13298641 0.08494124 H 7 6 5 2.079322656634 119.66571119 180.15704962 H 8 7 6 2.077436580455 121.57472282 180.38749198 H 10 9 8 1.844350932864 108.34416434 176.35386805 H 11 9 8 2.083829724871 119.63253434 179.67780183 ************************************************************ * 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 ... 20 Number of basis functions ... 208 Number of shells ... 96 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 ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => 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 ... 4656 Shell pairs after pre-screening ... 3825 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9840 la=0 lb=0: 1143 shell pairs la=1 lb=0: 1394 shell pairs la=1 lb=1: 447 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 301 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.61 MB left = 4087.39 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.848154733415 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.787e-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 ... 0.005 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 ... 98038 Total number of batches ... 1540 Average number of points per batch ... 63 Average number of grid points per atom ... 4902 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 25.9 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: 11.5 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 -572.3642419464644036 0.00e+00 9.89e-04 1.56e-02 3.15e-02 0.700 0.3 2 -572.3658623582833798 -1.62e-03 8.90e-04 1.38e-02 2.28e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -572.3670901560459470 -1.23e-03 6.71e-04 1.00e-02 1.59e-02 0.700 0.2 4 -572.3679537380645570 -8.64e-04 1.63e-03 2.37e-02 1.12e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -572.3699651862631299 -2.01e-03 6.38e-05 4.93e-04 3.06e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -572.3699665771968057 -1.39e-06 1.02e-04 1.20e-03 1.53e-04 0.2 7 -572.3699641644628855 2.41e-06 7.00e-05 1.04e-03 4.09e-04 0.2 8 -572.3699674853800161 -3.32e-06 3.87e-05 3.18e-04 5.97e-05 0.1 9 -572.3699672143619637 2.71e-07 2.32e-05 2.50e-04 1.10e-04 0.1 10 -572.3699676306451920 -4.16e-07 1.10e-05 1.03e-04 1.28e-05 0.2 11 -572.3699676170673456 1.36e-08 6.18e-06 7.86e-05 2.38e-05 0.2 12 -572.3699676380985011 -2.10e-08 4.45e-06 5.11e-05 7.02e-06 0.2 13 -572.3699676363004301 1.80e-09 2.77e-06 3.94e-05 1.12e-05 0.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -572.36996763835975 Eh -15574.97864 eV Components: Nuclear Repulsion : 614.84815473341484 Eh 16730.86887 eV Electronic Energy : -1187.21812237177483 Eh -32305.84751 eV One Electron Energy: -1998.33431499154517 Eh -54377.44121 eV Two Electron Energy: 811.11619261977046 Eh 22071.59370 eV Virial components: Potential Energy : -1139.43515545241166 Eh -31005.60687 eV Kinetic Energy : 567.06518781405191 Eh 15430.62824 eV Virial Ratio : 2.00935479718788 DFT components: N(Alpha) : 43.000010936432 electrons N(Beta) : 43.000010936432 electrons N(Total) : 86.000021872865 electrons E(X) : -73.857530860360 Eh E(C) : -2.892759124788 Eh E(XC) : -76.750289985148 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.7981e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9357e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.7747e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0614e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1214e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1295e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 3 sec Finished LeanSCF after 3.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021044219 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.391011857368 ------------------------- -------------------- ************************************************************ * 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 : 0.000261540 0.000096204 -0.000010224 2 C : 0.000276968 -0.000044512 0.000006185 3 C : 0.000304036 0.000034813 0.000002222 4 C : 0.000166757 -0.000146928 0.000015317 5 C : 0.000032623 -0.000008999 0.000001665 6 C : -0.000023169 0.000324073 -0.000024411 7 C : -0.000164674 0.000385328 -0.000030850 8 C : -0.000290330 0.000146900 -0.000014183 9 C : -0.000295531 -0.000136279 0.000007660 10 O : -0.000287962 -0.000268610 0.000017875 11 C : -0.000129643 -0.000263032 0.000019808 12 O : 0.000189887 -0.000199493 0.000014765 13 H : 0.000029573 0.000003149 -0.000000361 14 H : 0.000092163 0.000060957 -0.000003516 15 H : 0.000054290 -0.000083654 0.000007180 16 H : 0.000015692 0.000133800 -0.000009848 17 H : -0.000035440 0.000116170 -0.000009152 18 H : -0.000107610 0.000042024 -0.000004527 19 H : -0.000070641 -0.000054568 0.000003117 20 H : -0.000018529 -0.000137344 0.000011277 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 ... 0.0011001748 RMS gradient ... 0.0001420320 MAX gradient ... 0.0003853283 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.000650990 0.001171803 -0.001505947 2 C : 0.000489272 -0.001219364 0.009899331 3 C : -0.000316786 0.000899065 -0.003650290 4 C : -0.000275280 0.000451965 -0.000326421 5 C : -0.000109285 0.000091913 0.000172780 6 C : -0.000022224 -0.000146133 0.000066301 7 C : -0.000163898 0.000317677 0.000312608 8 C : 0.000770520 -0.000430904 -0.000097087 9 C : 0.000341284 0.000796191 -0.000833644 10 O : -0.001524866 -0.000206000 0.001169546 11 C : 0.000896317 -0.000074435 0.000330660 12 O : 0.000161625 -0.000177897 -0.003369005 13 H : 0.000600985 -0.000641739 -0.001249178 14 H : -0.000382302 -0.000451770 -0.000042892 15 H : -0.000075597 0.000065635 -0.000118832 16 H : -0.000287976 -0.000122240 -0.000024668 17 H : 0.000163764 -0.000122587 -0.000026849 18 H : 0.000128220 -0.000046770 -0.000184119 19 H : 0.000541154 -0.000360121 -0.000634065 20 H : -0.000283936 0.000205711 0.000111771 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000492767 -0.0001358706 -0.0004413899 Norm of the Cartesian gradient ... 0.0118688170 RMS gradient ... 0.0015322577 MAX gradient ... 0.0098993313 ------- TIMINGS ------- Total SCF gradient time .... 0.903 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.049 sec ( 5.5%) RI-J Coulomb gradient .... 0.224 sec ( 24.8%) XC gradient .... 0.588 sec ( 65.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.391011857 Eh Current gradient norm .... 0.011868817 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 .... 0.990711253 Lowest eigenvalues of augmented Hessian: -0.000778563 0.009446166 0.015149367 0.019052772 0.025857234 Length of the computed step .... 0.137257346 The final length of the internal step .... 0.137257346 Converting the step to Cartesian space: Initial RMS(Int)= 0.0145492496 Transforming coordinates: Iter 0: RMS(Cart)= 0.0239210973 RMS(Int)= 1.4850797766 done Storing new coordinates .... done The predicted energy change is .... -0.000396615 Previously predicted energy change .... -0.000452191 Actually observed energy change .... -0.000077406 Ratio of predicted to observed change .... 0.171179615 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000774060 0.0000050000 NO RMS gradient 0.0007440593 0.0001000000 NO MAX gradient 0.0035090251 0.0003000000 NO RMS step 0.0145492496 0.0020000000 NO MAX step 0.0714813367 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0016 Max(Angles) 0.41 Max(Dihed) 4.10 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) 1.3638 0.000537 0.0004 1.3642 2. B(C 2,C 1) 1.4804 0.001103 -0.0016 1.4788 3. B(C 3,C 2) 1.3568 -0.000294 -0.0011 1.3556 4. B(C 4,C 3) 1.4609 -0.000475 -0.0001 1.4608 5. B(C 5,C 4) 1.4154 -0.000263 -0.0009 1.4145 6. B(C 6,C 5) 1.3989 -0.000386 0.0000 1.3989 7. B(C 7,C 6) 1.4020 -0.000210 -0.0007 1.4014 8. B(C 8,C 7) 1.4085 -0.000414 -0.0003 1.4083 9. B(O 9,C 8) 1.3616 0.001145 -0.0005 1.3611 10. B(C 10,C 8) 1.4064 0.000130 -0.0008 1.4056 11. B(C 10,C 4) 1.4138 -0.000354 -0.0006 1.4132 12. B(O 11,C 1) 1.2218 0.000031 0.0008 1.2225 13. B(H 12,O 0) 0.9826 0.000890 -0.0002 0.9824 14. B(H 13,C 2) 1.0995 -0.000450 -0.0004 1.0991 15. B(H 14,C 3) 1.1047 -0.000084 -0.0001 1.1047 16. B(H 15,C 5) 1.0986 -0.000294 -0.0004 1.0982 17. B(H 16,C 6) 1.1003 -0.000155 0.0000 1.1003 18. B(H 17,C 7) 1.0993 -0.000130 -0.0002 1.0992 19. B(H 18,O 9) 0.9760 0.000531 -0.0002 0.9758 20. B(H 19,C 10) 1.1027 -0.000250 -0.0001 1.1026 21. A(C 1,O 0,H 12) 105.03 -0.000168 0.15 105.18 22. A(C 2,C 1,O 11) 126.30 0.000579 -0.16 126.14 23. A(O 0,C 1,O 11) 122.47 0.000301 -0.27 122.21 24. A(O 0,C 1,C 2) 111.08 -0.001233 0.41 111.49 25. A(C 3,C 2,H 13) 122.83 -0.000441 0.09 122.92 26. A(C 1,C 2,H 13) 117.26 0.000344 -0.07 117.19 27. A(C 1,C 2,C 3) 119.91 0.000097 -0.02 119.89 28. A(C 2,C 3,C 4) 127.85 0.000176 -0.05 127.80 29. A(C 2,C 3,H 14) 115.69 -0.000019 0.01 115.70 30. A(C 4,C 3,H 14) 116.46 -0.000157 0.04 116.50 31. A(C 5,C 4,C 10) 118.70 0.000151 -0.04 118.67 32. A(C 3,C 4,C 10) 118.16 -0.000255 0.08 118.24 33. A(C 3,C 4,C 5) 123.14 0.000104 -0.04 123.10 34. A(C 4,C 5,C 6) 119.99 0.000042 -0.00 119.99 35. A(C 6,C 5,H 15) 119.88 -0.000137 0.05 119.92 36. A(C 4,C 5,H 15) 120.13 0.000095 -0.05 120.09 37. A(C 7,C 6,H 16) 119.28 0.000245 -0.06 119.22 38. A(C 5,C 6,C 7) 121.05 -0.000222 0.05 121.10 39. A(C 5,C 6,H 16) 119.67 -0.000023 0.01 119.68 40. A(C 6,C 7,C 8) 119.68 0.000366 -0.08 119.60 41. A(C 8,C 7,H 17) 118.75 -0.000184 0.04 118.79 42. A(C 6,C 7,H 17) 121.57 -0.000182 0.04 121.62 43. A(O 9,C 8,C 10) 122.71 -0.000032 -0.01 122.70 44. A(C 7,C 8,C 10) 119.43 -0.000245 0.04 119.47 45. A(C 7,C 8,O 9) 117.86 0.000275 -0.02 117.83 46. A(C 8,O 9,H 18) 108.34 -0.000739 0.25 108.60 47. A(C 8,C 10,H 19) 119.63 -0.000195 0.04 119.67 48. A(C 4,C 10,H 19) 119.22 0.000287 -0.08 119.15 49. A(C 4,C 10,C 8) 121.14 -0.000093 0.03 121.18 50. D(O 11,C 1,O 0,H 12) 0.81 -0.001291 0.54 1.36 51. D(C 2,C 1,O 0,H 12) -174.90 0.003509 -4.10 -179.00 52. D(H 13,C 2,C 1,O 0) -2.33 -0.002584 2.59 0.26 53. D(C 3,C 2,C 1,O 0) 177.76 -0.002422 2.31 180.07 54. D(C 3,C 2,C 1,O 11) 2.25 0.002622 -2.46 -0.22 55. D(H 13,C 2,C 1,O 11) -177.85 0.002459 -2.18 -180.03 56. D(C 4,C 3,C 2,C 1) 179.83 -0.000359 0.40 180.23 57. D(H 14,C 3,C 2,C 1) -0.12 -0.000230 0.26 0.14 58. D(H 14,C 3,C 2,H 13) 179.98 -0.000060 -0.03 179.95 59. D(C 4,C 3,C 2,H 13) -0.07 -0.000188 0.11 0.04 60. D(C 10,C 4,C 3,H 14) 0.02 -0.000016 -0.04 -0.02 61. D(C 5,C 4,C 3,H 14) 179.80 -0.000058 0.09 179.89 62. D(C 5,C 4,C 3,C 2) -0.15 0.000071 -0.05 -0.20 63. D(C 10,C 4,C 3,C 2) -179.93 0.000113 -0.18 -180.11 64. D(C 6,C 5,C 4,C 3) -179.98 -0.000006 -0.03 -180.01 65. D(H 15,C 5,C 4,C 10) 179.86 -0.000023 0.06 179.93 66. D(H 15,C 5,C 4,C 3) 0.08 0.000020 -0.06 0.03 67. D(C 6,C 5,C 4,C 10) -0.20 -0.000049 0.09 -0.11 68. D(H 16,C 6,C 5,H 15) 0.09 0.000020 -0.06 0.03 69. D(H 16,C 6,C 5,C 4) -179.84 0.000045 -0.08 -179.93 70. D(C 7,C 6,C 5,H 15) 179.80 -0.000078 0.16 179.96 71. D(C 7,C 6,C 5,C 4) -0.13 -0.000053 0.13 -0.00 72. D(H 17,C 7,C 6,H 16) 0.10 -0.000001 0.04 0.14 73. D(H 17,C 7,C 6,C 5) -179.61 0.000096 -0.17 -179.78 74. D(C 8,C 7,C 6,H 16) -179.95 0.000002 0.00 -179.95 75. D(C 8,C 7,C 6,C 5) 0.33 0.000099 -0.21 0.12 76. D(C 10,C 8,C 7,H 17) 179.75 -0.000039 0.03 179.78 77. D(C 10,C 8,C 7,C 6) -0.19 -0.000042 0.06 -0.13 78. D(O 9,C 8,C 7,H 17) -0.77 -0.000203 0.47 -0.30 79. D(O 9,C 8,C 7,C 6) 179.29 -0.000206 0.50 179.79 80. D(H 18,O 9,C 8,C 7) 176.35 -0.000460 2.94 179.30 81. D(H 18,O 9,C 8,C 10) -4.18 -0.000631 3.39 -0.80 82. D(H 19,C 10,C 8,O 9) 0.22 0.000081 -0.24 -0.01 83. D(C 4,C 10,C 8,O 9) -179.60 0.000110 -0.29 -179.89 84. D(C 4,C 10,C 8,C 7) -0.14 -0.000060 0.16 0.02 85. D(H 19,C 10,C 4,C 5) -179.48 0.000135 -0.29 -179.77 86. D(H 19,C 10,C 4,C 3) 0.31 0.000095 -0.17 0.14 87. D(H 19,C 10,C 8,C 7) 179.68 -0.000089 0.21 179.89 88. D(C 8,C 10,C 4,C 5) 0.34 0.000106 -0.24 0.10 89. D(C 8,C 10,C 4,C 3) -179.87 0.000065 -0.12 -179.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.918 %) Internal coordinates : 0.000 s ( 1.586 %) B/P matrices and projection : 0.001 s (31.553 %) Hessian update/contruction : 0.000 s (12.646 %) Making the step : 0.001 s (31.469 %) Converting the step to Cartesian: 0.000 s ( 4.090 %) Storing new data : 0.000 s ( 1.461 %) Checking convergence : 0.000 s ( 1.377 %) Final printing : 0.000 s (14.900 %) Total time : 0.002 s Time for energy+gradient : 7.122 s Time for complete geometry iter : 7.672 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 4.580990 0.385437 -0.044353 C 3.543194 -0.497946 0.016523 C 2.237333 0.193968 -0.036299 C 1.089245 -0.525128 0.014248 C -0.282816 -0.025531 -0.029279 C -0.601503 1.348808 -0.131424 C -1.939494 1.755508 -0.168279 C -2.982104 0.821224 -0.105599 C -2.681354 -0.550618 -0.001160 O -3.721469 -1.426235 0.061735 C -1.338191 -0.963147 0.035987 O 3.717780 -1.704416 0.108917 H 5.391968 -0.168418 -0.019740 H 2.252623 1.289801 -0.119450 H 1.212886 -1.619758 0.096878 H 0.200272 2.097576 -0.182521 H -2.181493 2.825865 -0.249017 H -4.036201 1.131079 -0.137378 H -3.362804 -2.331882 0.119779 H -1.098862 -2.036187 0.119529 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 8.656816 0.728370 -0.083816 1 C 6.0000 0 12.011 6.695666 -0.940981 0.031224 2 C 6.0000 0 12.011 4.227946 0.366547 -0.068595 3 C 6.0000 0 12.011 2.058375 -0.992348 0.026925 4 C 6.0000 0 12.011 -0.534445 -0.048246 -0.055330 5 C 6.0000 0 12.011 -1.136676 2.548877 -0.248355 6 C 6.0000 0 12.011 -3.665112 3.317430 -0.318002 7 C 6.0000 0 12.011 -5.635360 1.551888 -0.199553 8 C 6.0000 0 12.011 -5.067025 -1.040516 -0.002192 9 O 8.0000 0 15.999 -7.032558 -2.695193 0.116661 10 C 6.0000 0 12.011 -2.528814 -1.820085 0.068005 11 O 8.0000 0 15.999 7.025585 -3.220880 0.205822 12 H 1.0000 0 1.008 10.189343 -0.318263 -0.037304 13 H 1.0000 0 1.008 4.256840 2.437370 -0.225728 14 H 1.0000 0 1.008 2.292023 -3.060898 0.183073 15 H 1.0000 0 1.008 0.378459 3.963845 -0.344915 16 H 1.0000 0 1.008 -4.122424 5.340112 -0.470573 17 H 1.0000 0 1.008 -7.627314 2.137429 -0.259608 18 H 1.0000 0 1.008 -6.354779 -4.406619 0.226349 19 H 1.0000 0 1.008 -2.076548 -3.847836 0.225877 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.364218163496 0.00000000 0.00000000 C 2 1 0 1.478786217698 111.54280639 0.00000000 C 3 2 1 1.355639928467 119.89013301 180.08401223 C 4 3 2 1.460837041839 127.80021324 180.22976994 C 5 4 3 1.414496805178 123.09609302 359.79750422 C 6 5 4 1.398922117801 119.99074066 179.98600493 C 7 6 5 1.401375220181 121.10339115 0.00000000 C 8 7 6 1.408299015938 119.59498816 0.12228366 O 9 8 7 1.361065779399 117.83372883 179.78272746 C 9 8 7 1.405577643116 119.46746280 359.87196459 O 2 1 3 1.222533403338 122.26023522 180.29793174 H 1 2 3 0.982367789987 105.17739244 181.03086173 H 3 2 1 1.099088697135 117.18882691 0.26583675 H 4 3 2 1.104684878782 115.69752712 0.13987144 H 6 5 4 1.098229362170 120.08713963 0.02484524 H 7 6 5 1.100339288352 119.67552842 180.07285333 H 8 7 6 1.099154264476 121.61823772 180.21456306 H 10 9 8 0.975810957981 108.59886914 179.29620099 H 11 9 8 1.102575081693 119.67372015 179.89073351 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.577998715929 0.00000000 0.00000000 C 2 1 0 2.794500962066 111.54280639 0.00000000 C 3 2 1 2.561788201010 119.89013301 180.08401223 C 4 3 2 2.760581935363 127.80021324 180.22976994 C 5 4 3 2.673011579092 123.09609302 359.79750422 C 6 5 4 2.643579685330 119.99074066 179.98600493 C 7 6 5 2.648215377006 121.10339115 0.00000000 C 8 7 6 2.661299454794 119.59498816 0.12228366 O 9 8 7 2.572041573316 117.83372883 179.78272746 C 9 8 7 2.656156805452 119.46746280 359.87196459 O 2 1 3 2.310253321880 122.26023522 180.29793174 H 1 2 3 1.856406085862 105.17739244 181.03086173 H 3 2 1 2.076976634473 117.18882691 0.26583675 H 4 3 2 2.087551885183 115.69752712 0.13987144 H 6 5 4 2.075352726733 120.08713963 0.02484524 H 7 6 5 2.079339909380 119.67552842 180.07285333 H 8 7 6 2.077100538791 121.61823772 180.21456306 H 10 9 8 1.844015469063 108.59886914 179.29620099 H 11 9 8 2.083564946486 119.67372015 179.89073351 ************************************************************ * 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 ... 20 Number of basis functions ... 208 Number of shells ... 96 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 ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => 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 ... 4656 Shell pairs after pre-screening ... 3824 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9842 la=0 lb=0: 1143 shell pairs la=1 lb=0: 1394 shell pairs la=1 lb=1: 446 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 301 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.61 MB left = 4087.39 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 615.004307683609 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.777e-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 ... 98032 Total number of batches ... 1543 Average number of points per batch ... 63 Average number of grid points per atom ... 4902 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: 25.9 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: 11.5 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 -572.3683989148672708 0.00e+00 6.04e-04 6.90e-03 1.90e-02 0.700 0.2 2 -572.3689430517766823 -5.44e-04 5.56e-04 6.29e-03 1.46e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -572.3693582819549874 -4.15e-04 4.26e-04 4.72e-03 1.06e-02 0.700 0.1 4 -572.3696517037304830 -2.93e-04 1.04e-03 1.13e-02 7.54e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -572.3703357896312127 -6.84e-04 4.14e-05 3.74e-04 2.18e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -572.3703364196074972 -6.30e-07 7.42e-05 9.13e-04 1.32e-04 0.2 7 -572.3703351839693596 1.24e-06 4.94e-05 7.44e-04 3.43e-04 0.1 8 -572.3703369029545911 -1.72e-06 2.11e-05 1.70e-04 3.92e-05 0.1 9 -572.3703369003798116 2.57e-09 9.11e-06 1.03e-04 5.22e-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 : -572.37033694827289 Eh -15574.98869 eV Components: Nuclear Repulsion : 615.00430768360900 Eh 16735.11801 eV Electronic Energy : -1187.37464463188189 Eh -32310.10669 eV One Electron Energy: -1998.64739855087123 Eh -54385.96064 eV Two Electron Energy: 811.27275391898922 Eh 22075.85395 eV Virial components: Potential Energy : -1139.44473125439936 Eh -31005.86745 eV Kinetic Energy : 567.07439430612658 Eh 15430.87876 eV Virial Ratio : 2.00933906149761 DFT components: N(Alpha) : 43.000012278009 electrons N(Beta) : 43.000012278009 electrons N(Total) : 86.000024556018 electrons E(X) : -73.860394103658 Eh E(C) : -2.892957538181 Eh E(XC) : -76.753351641839 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.5748e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0342e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.1144e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1837e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.2233e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.0830e-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: 12.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021051335 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.391388283523 ------------------------- -------------------- ************************************************************ * 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 : 0.000261930 0.000096032 -0.000006631 2 C : 0.000277274 -0.000044622 0.000003830 3 C : 0.000303681 0.000034882 -0.000001268 4 C : 0.000167503 -0.000147030 0.000012210 5 C : 0.000032468 -0.000009047 0.000001162 6 C : -0.000023118 0.000323689 -0.000023654 7 C : -0.000164958 0.000385227 -0.000029273 8 C : -0.000290425 0.000147037 -0.000012503 9 C : -0.000295420 -0.000135931 0.000008696 10 O : -0.000288355 -0.000268536 0.000018687 11 C : -0.000130058 -0.000262778 0.000019178 12 O : 0.000189596 -0.000199292 0.000015468 13 H : 0.000029626 0.000003157 -0.000000165 14 H : 0.000091987 0.000061066 -0.000004219 15 H : 0.000054658 -0.000083681 0.000006618 16 H : 0.000015778 0.000133700 -0.000009604 17 H : -0.000035519 0.000116283 -0.000008763 18 H : -0.000107615 0.000042090 -0.000003857 19 H : -0.000070443 -0.000054754 0.000003686 20 H : -0.000018590 -0.000137491 0.000010402 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 ... 0.0011000913 RMS gradient ... 0.0001420212 MAX gradient ... 0.0003852267 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000779414 0.000505797 0.000827302 2 C : -0.001659221 0.000167043 -0.001019051 3 C : -0.001574273 0.000017379 0.000136195 4 C : 0.000729893 0.001043088 0.000017978 5 C : -0.000369565 0.000133090 -0.000193174 6 C : 0.000173295 -0.000596275 0.000096481 7 C : -0.000308514 -0.000349444 0.000116200 8 C : 0.000761298 -0.000223845 0.000051290 9 C : 0.000706842 0.001282721 -0.000200820 10 O : -0.000782627 -0.000269964 0.000258457 11 C : 0.000434146 0.000461780 -0.000074052 12 O : 0.000570206 -0.000531634 0.000551955 13 H : 0.000884829 -0.000266571 -0.000476049 14 H : -0.000201334 -0.000776982 0.000044090 15 H : -0.000065658 0.000094966 -0.000004810 16 H : -0.000355644 -0.000374336 0.000015953 17 H : 0.000077615 -0.000157787 0.000016711 18 H : 0.000209499 -0.000067193 -0.000129628 19 H : 0.000171811 -0.000417768 -0.000078410 20 H : -0.000182011 0.000325936 0.000043383 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000655489 -0.0001370639 -0.0004608003 Norm of the Cartesian gradient ... 0.0042008345 RMS gradient ... 0.0005423254 MAX gradient ... 0.0016592213 ------- TIMINGS ------- Total SCF gradient time .... 0.889 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.041 sec ( 4.6%) RI-J Coulomb gradient .... 0.210 sec ( 23.6%) XC gradient .... 0.597 sec ( 67.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.391388284 Eh Current gradient norm .... 0.004200835 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999619320 Lowest eigenvalues of augmented Hessian: -0.000044560 0.009617819 0.015148529 0.019052659 0.024256736 Length of the computed step .... 0.027600645 The final length of the internal step .... 0.027600645 Converting the step to Cartesian space: Initial RMS(Int)= 0.0029256626 Transforming coordinates: Iter 0: RMS(Cart)= 0.0041481390 RMS(Int)= 0.0029258319 done Storing new coordinates .... done The predicted energy change is .... -0.000022297 Previously predicted energy change .... -0.000396615 Actually observed energy change .... -0.000376426 Ratio of predicted to observed change .... 0.949096533 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003764262 0.0000050000 NO RMS gradient 0.0004045196 0.0001000000 NO MAX gradient 0.0014734616 0.0003000000 NO RMS step 0.0029256626 0.0020000000 NO MAX step 0.0193662099 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0013 Max(Angles) 0.16 Max(Dihed) 1.11 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) 1.3642 0.001413 -0.0013 1.3629 2. B(C 2,C 1) 1.4788 0.000555 -0.0005 1.4783 3. B(C 3,C 2) 1.3556 -0.001473 0.0010 1.3567 4. B(C 4,C 3) 1.4608 -0.000595 0.0005 1.4614 5. B(C 5,C 4) 1.4145 -0.001060 0.0009 1.4154 6. B(C 6,C 5) 1.3989 -0.000413 0.0003 1.3992 7. B(C 7,C 6) 1.4014 -0.000792 0.0007 1.4021 8. B(C 8,C 7) 1.4083 -0.000806 0.0007 1.4090 9. B(O 9,C 8) 1.3611 0.000920 -0.0009 1.3602 10. B(C 10,C 8) 1.4056 -0.000452 0.0004 1.4060 11. B(C 10,C 4) 1.4132 -0.000912 0.0008 1.4140 12. B(O 11,C 1) 1.2225 0.000643 -0.0005 1.2221 13. B(H 12,O 0) 0.9824 0.000865 -0.0008 0.9816 14. B(H 13,C 2) 1.0991 -0.000778 0.0009 1.1000 15. B(H 14,C 3) 1.1047 -0.000103 0.0001 1.1048 16. B(H 15,C 5) 1.0982 -0.000517 0.0006 1.0989 17. B(H 16,C 6) 1.1003 -0.000174 0.0002 1.1006 18. B(H 17,C 7) 1.0992 -0.000216 0.0003 1.0994 19. B(H 18,O 9) 0.9758 0.000451 -0.0004 0.9754 20. B(H 19,C 10) 1.1026 -0.000352 0.0004 1.1030 21. A(C 1,O 0,H 12) 105.18 0.000577 -0.10 105.08 22. A(C 2,C 1,O 11) 126.20 0.000162 -0.00 126.19 23. A(O 0,C 1,O 11) 122.26 -0.000964 0.16 122.42 24. A(O 0,C 1,C 2) 111.54 0.000800 -0.15 111.39 25. A(C 3,C 2,H 13) 122.92 -0.000228 0.02 122.94 26. A(C 1,C 2,H 13) 117.19 0.000171 -0.02 117.17 27. A(C 1,C 2,C 3) 119.89 0.000057 -0.00 119.89 28. A(C 2,C 3,C 4) 127.80 0.000001 -0.00 127.80 29. A(C 2,C 3,H 14) 115.70 0.000054 -0.01 115.69 30. A(C 4,C 3,H 14) 116.50 -0.000055 0.01 116.51 31. A(C 5,C 4,C 10) 118.67 0.000015 0.00 118.67 32. A(C 3,C 4,C 10) 118.24 0.000071 -0.02 118.22 33. A(C 3,C 4,C 5) 123.10 -0.000085 0.01 123.11 34. A(C 4,C 5,C 6) 119.99 0.000068 -0.01 119.98 35. A(C 6,C 5,H 15) 119.92 -0.000005 -0.01 119.91 36. A(C 4,C 5,H 15) 120.09 -0.000064 0.02 120.10 37. A(C 7,C 6,H 16) 119.22 0.000084 -0.01 119.21 38. A(C 5,C 6,C 7) 121.10 -0.000091 0.01 121.11 39. A(C 5,C 6,H 16) 119.68 0.000007 -0.00 119.67 40. A(C 6,C 7,C 8) 119.59 0.000044 -0.00 119.59 41. A(C 8,C 7,H 17) 118.79 -0.000023 0.00 118.79 42. A(C 6,C 7,H 17) 121.62 -0.000021 0.00 121.62 43. A(O 9,C 8,C 10) 122.70 -0.000160 0.02 122.72 44. A(C 7,C 8,C 10) 119.47 -0.000086 0.00 119.47 45. A(C 7,C 8,O 9) 117.83 0.000245 -0.03 117.81 46. A(C 8,O 9,H 18) 108.60 -0.000019 -0.02 108.58 47. A(C 8,C 10,H 19) 119.67 -0.000135 0.02 119.69 48. A(C 4,C 10,H 19) 119.15 0.000085 -0.01 119.14 49. A(C 4,C 10,C 8) 121.18 0.000050 -0.01 121.17 50. D(O 11,C 1,O 0,H 12) 1.33 0.000610 -1.11 0.22 51. D(C 2,C 1,O 0,H 12) -178.97 0.000258 -0.92 -179.89 52. D(H 13,C 2,C 1,O 0) 0.27 0.000221 -0.18 0.08 53. D(C 3,C 2,C 1,O 0) -179.92 0.000166 -0.07 -179.99 54. D(C 3,C 2,C 1,O 11) -0.23 -0.000207 0.12 -0.11 55. D(H 13,C 2,C 1,O 11) 179.95 -0.000152 0.01 179.96 56. D(C 4,C 3,C 2,C 1) -179.77 0.000098 -0.15 -179.92 57. D(H 14,C 3,C 2,C 1) 0.14 0.000056 -0.08 0.06 58. D(H 14,C 3,C 2,H 13) 179.95 -0.000001 0.03 179.98 59. D(C 4,C 3,C 2,H 13) 0.04 0.000041 -0.04 0.00 60. D(C 10,C 4,C 3,H 14) -0.02 0.000042 -0.08 -0.10 61. D(C 5,C 4,C 3,H 14) 179.89 0.000010 -0.02 179.87 62. D(C 5,C 4,C 3,C 2) -0.20 -0.000032 0.05 -0.15 63. D(C 10,C 4,C 3,C 2) 179.89 -0.000001 -0.01 179.88 64. D(C 6,C 5,C 4,C 3) 179.99 -0.000001 0.00 179.99 65. D(H 15,C 5,C 4,C 10) 179.93 -0.000015 0.03 179.96 66. D(H 15,C 5,C 4,C 3) 0.02 0.000017 -0.03 -0.01 67. D(C 6,C 5,C 4,C 10) -0.11 -0.000032 0.06 -0.05 68. D(H 16,C 6,C 5,H 15) 0.03 0.000007 -0.01 0.02 69. D(H 16,C 6,C 5,C 4) -179.93 0.000025 -0.04 -179.97 70. D(C 7,C 6,C 5,H 15) 179.96 -0.000020 0.03 179.99 71. D(C 7,C 6,C 5,C 4) -0.00 -0.000003 0.00 -0.00 72. D(H 17,C 7,C 6,H 16) 0.14 0.000031 -0.06 0.08 73. D(H 17,C 7,C 6,C 5) -179.79 0.000058 -0.11 -179.89 74. D(C 8,C 7,C 6,H 16) -179.95 0.000015 -0.03 -179.98 75. D(C 8,C 7,C 6,C 5) 0.12 0.000042 -0.07 0.05 76. D(C 10,C 8,C 7,H 17) 179.78 -0.000061 0.12 179.90 77. D(C 10,C 8,C 7,C 6) -0.13 -0.000045 0.09 -0.04 78. D(O 9,C 8,C 7,H 17) -0.31 -0.000090 0.17 -0.13 79. D(O 9,C 8,C 7,C 6) 179.78 -0.000075 0.14 179.92 80. D(H 18,O 9,C 8,C 7) 179.30 -0.000077 -0.14 179.16 81. D(H 18,O 9,C 8,C 10) -0.80 -0.000108 -0.08 -0.88 82. D(H 19,C 10,C 8,O 9) -0.02 0.000004 -0.01 -0.02 83. D(C 4,C 10,C 8,O 9) -179.89 0.000041 -0.08 -179.97 84. D(C 4,C 10,C 8,C 7) 0.02 0.000010 -0.03 -0.01 85. D(H 19,C 10,C 4,C 5) -179.77 0.000065 -0.12 -179.89 86. D(H 19,C 10,C 4,C 3) 0.14 0.000035 -0.06 0.07 87. D(H 19,C 10,C 8,C 7) 179.89 -0.000027 0.05 179.94 88. D(C 8,C 10,C 4,C 5) 0.10 0.000029 -0.05 0.06 89. D(C 8,C 10,C 4,C 3) -179.99 -0.000002 0.01 -179.98 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.116 %) Internal coordinates : 0.000 s ( 0.976 %) B/P matrices and projection : 0.001 s (37.146 %) Hessian update/contruction : 0.000 s (10.972 %) Making the step : 0.001 s (32.171 %) Converting the step to Cartesian: 0.000 s ( 3.022 %) Storing new data : 0.000 s ( 1.023 %) Checking convergence : 0.000 s ( 1.395 %) Final printing : 0.000 s (12.180 %) Total time : 0.002 s Time for energy+gradient : 5.494 s Time for complete geometry iter : 6.136 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 4.579069 0.385860 -0.048747 C 3.544334 -0.498859 0.015566 C 2.239119 0.193124 -0.039341 C 1.089960 -0.526142 0.012427 C -0.282481 -0.025908 -0.029799 C -0.601339 1.349278 -0.132778 C -1.939683 1.756012 -0.168267 C -2.982849 0.821443 -0.103411 C -2.681965 -0.551144 0.000295 O -3.721862 -1.425751 0.062321 C -1.338415 -0.964024 0.036383 O 3.718296 -1.704890 0.108746 H 5.389814 -0.165945 -0.007250 H 2.255154 1.289833 -0.123229 H 1.213507 -1.620815 0.096236 H 0.200712 2.098597 -0.185045 H -2.181845 2.826560 -0.248890 H -4.037205 1.131602 -0.132364 H -3.363525 -2.331294 0.117681 H -1.098800 -2.037535 0.118559 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 8.653186 0.729170 -0.092118 1 C 6.0000 0 12.011 6.697821 -0.942708 0.029415 2 C 6.0000 0 12.011 4.231321 0.364952 -0.074343 3 C 6.0000 0 12.011 2.059727 -0.994264 0.023483 4 C 6.0000 0 12.011 -0.533812 -0.048960 -0.056312 5 C 6.0000 0 12.011 -1.136365 2.549767 -0.250915 6 C 6.0000 0 12.011 -3.665470 3.318382 -0.317978 7 C 6.0000 0 12.011 -5.636767 1.552302 -0.195418 8 C 6.0000 0 12.011 -5.068179 -1.041512 0.000558 9 O 8.0000 0 15.999 -7.033299 -2.694279 0.117769 10 C 6.0000 0 12.011 -2.529237 -1.821742 0.068754 11 O 8.0000 0 15.999 7.026561 -3.221776 0.205501 12 H 1.0000 0 1.008 10.185273 -0.313590 -0.013700 13 H 1.0000 0 1.008 4.261623 2.437431 -0.232868 14 H 1.0000 0 1.008 2.293197 -3.062897 0.181860 15 H 1.0000 0 1.008 0.379292 3.965773 -0.349684 16 H 1.0000 0 1.008 -4.123089 5.341425 -0.470333 17 H 1.0000 0 1.008 -7.629212 2.138417 -0.250132 18 H 1.0000 0 1.008 -6.356140 -4.405507 0.222384 19 H 1.0000 0 1.008 -2.076431 -3.850383 0.224043 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.362916100657 0.00000000 0.00000000 C 2 1 0 1.478324636015 111.38908589 0.00000000 C 3 2 1 1.356682950406 119.88551481 180.00739530 C 4 3 2 1.461373248801 127.80013577 180.08046166 C 5 4 3 1.415420043129 123.10951409 359.84552944 C 6 5 4 1.399234866959 119.98256196 179.98530991 C 7 6 5 1.402076811183 121.11159637 0.00000000 C 8 7 6 1.409000332761 119.59453204 0.04781608 O 9 8 7 1.360209597008 117.80581117 179.92289090 C 9 8 7 1.406022509469 119.47262126 359.95866270 O 2 1 3 1.222070439689 122.42144026 180.11412374 H 1 2 3 0.981590095402 105.07938973 180.10764511 H 3 2 1 1.100028802241 117.17024093 0.08215213 H 4 3 2 1.104806773845 115.68836138 0.06081681 H 6 5 4 1.098860974931 120.10299573 0.00000000 H 7 6 5 1.100552605848 119.67482995 180.02871254 H 8 7 6 1.099410495829 121.61847612 180.10708628 H 10 9 8 0.975436980814 108.58173980 179.16050472 H 11 9 8 1.102992650229 119.68968308 179.93741680 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.575538173753 0.00000000 0.00000000 C 2 1 0 2.793628699097 111.38908589 0.00000000 C 3 2 1 2.563759226827 119.88551481 180.00739530 C 4 3 2 2.761595219673 127.80013577 180.08046166 C 5 4 3 2.674756245977 123.10951409 359.84552944 C 6 5 4 2.644170695586 119.98256196 179.98530991 C 7 6 5 2.649541191858 121.11159637 0.00000000 C 8 7 6 2.662624751521 119.59453204 0.04781608 O 9 8 7 2.570423623077 117.80581117 179.92289090 C 9 8 7 2.656997481025 119.47262126 359.95866270 O 2 1 3 2.309378447374 122.42144026 180.11412374 H 1 2 3 1.854936456079 105.07938973 180.10764511 H 3 2 1 2.078753175660 117.17024093 0.08215213 H 4 3 2 2.087782233467 115.68836138 0.06081681 H 6 5 4 2.076546301874 120.10299573 0.00000000 H 7 6 5 2.079743021026 119.67482995 180.02871254 H 8 7 6 2.077584745875 121.61847612 180.10708628 H 10 9 8 1.843308754638 108.58173980 179.16050472 H 11 9 8 2.084354036661 119.68968308 179.93741680 ************************************************************ * 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 ... 20 Number of basis functions ... 208 Number of shells ... 96 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 ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => 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 ... 4656 Shell pairs after pre-screening ... 3824 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9840 la=0 lb=0: 1143 shell pairs la=1 lb=0: 1394 shell pairs la=1 lb=1: 446 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 301 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.61 MB left = 4087.39 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.936968041789 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.791e-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 ... 0.005 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 ... 98031 Total number of batches ... 1540 Average number of points per batch ... 63 Average number of grid points per atom ... 4902 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: 25.9 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: 11.5 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 -572.3703182041849686 0.00e+00 1.15e-04 2.15e-03 4.48e-03 0.700 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -572.3703327295197596 -1.45e-05 3.22e-04 6.34e-03 3.25e-03 0.2 *** Restarting incremental Fock matrix formation *** 3 -572.3703678515455522 -3.51e-05 6.03e-05 4.61e-04 8.58e-05 0.2 4 -572.3703676901134259 1.61e-07 4.32e-05 3.40e-04 1.44e-04 0.2 5 -572.3703682582126930 -5.68e-07 2.96e-05 2.88e-04 6.62e-05 0.1 6 -572.3703681558699827 1.02e-07 1.86e-05 1.75e-04 7.89e-05 0.1 7 -572.3703683813803309 -2.26e-07 1.45e-05 1.05e-04 2.08e-05 0.2 8 -572.3703683513119813 3.01e-08 9.47e-06 8.54e-05 3.83e-05 0.2 9 -572.3703683963658477 -4.51e-08 6.53e-06 5.13e-05 1.17e-05 0.2 10 -572.3703683879664368 8.40e-09 4.37e-06 4.43e-05 1.99e-05 0.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -572.37036840290489 Eh -15574.98954 eV Components: Nuclear Repulsion : 614.93696804178944 Eh 16733.28560 eV Electronic Energy : -1187.30733644469433 Eh -32308.27515 eV One Electron Energy: -1998.51248931768237 Eh -54382.28958 eV Two Electron Energy: 811.20515287298804 Eh 22074.01443 eV Virial components: Potential Energy : -1139.43851663844134 Eh -31005.69834 eV Kinetic Energy : 567.06814823553646 Eh 15430.70880 eV Virial Ratio : 2.00935023450685 DFT components: N(Alpha) : 43.000012777077 electrons N(Beta) : 43.000012777077 electrons N(Total) : 86.000025554153 electrons E(X) : -73.858889004946 Eh E(C) : -2.892884082285 Eh E(XC) : -76.751773087232 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.3994e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4322e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.3721e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2510e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9868e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.0762e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021045836 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.391414239215 ------------------------- -------------------- ************************************************************ * 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 ( 0.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : 0.000261673 0.000096363 -0.000006759 2 C : 0.000277115 -0.000044565 0.000003977 3 C : 0.000303908 0.000034685 -0.000001768 4 C : 0.000167220 -0.000147299 0.000011918 5 C : 0.000032493 -0.000009214 0.000001118 6 C : -0.000023111 0.000324072 -0.000023874 7 C : -0.000164692 0.000385388 -0.000029190 8 C : -0.000290470 0.000147046 -0.000012054 9 C : -0.000295407 -0.000136081 0.000009011 10 O : -0.000288349 -0.000268332 0.000018673 11 C : -0.000129915 -0.000263102 0.000019366 12 O : 0.000189522 -0.000199222 0.000015691 13 H : 0.000029611 0.000003068 -0.000000175 14 H : 0.000092120 0.000060986 -0.000004443 15 H : 0.000054545 -0.000083697 0.000006607 16 H : 0.000015677 0.000133738 -0.000009732 17 H : -0.000035457 0.000116212 -0.000008762 18 H : -0.000107571 0.000042089 -0.000003626 19 H : -0.000070375 -0.000054722 0.000003655 20 H : -0.000018537 -0.000137415 0.000010365 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 ... 0.0011001893 RMS gradient ... 0.0001420338 MAX gradient ... 0.0003853877 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000190894 0.000187994 0.000158320 2 C : -0.000361073 -0.000339622 -0.000317310 3 C : -0.000135226 0.000023325 0.000112417 4 C : 0.000262859 0.000285152 -0.000002010 5 C : -0.000151657 0.000034143 -0.000052414 6 C : 0.000051453 -0.000208077 0.000027076 7 C : -0.000118949 0.000023599 -0.000001604 8 C : 0.000232357 -0.000177528 -0.000002340 9 C : 0.000142835 0.000379662 -0.000041845 10 O : -0.000313602 -0.000110928 0.000196917 11 C : 0.000232744 0.000077295 -0.000000967 12 O : 0.000077044 0.000071717 0.000130345 13 H : 0.000042789 -0.000033480 -0.000061805 14 H : -0.000112669 -0.000151128 0.000004204 15 H : -0.000054407 0.000004883 0.000010116 16 H : -0.000078043 -0.000052229 0.000002543 17 H : 0.000047873 -0.000020706 0.000010832 18 H : 0.000039630 -0.000006091 -0.000059609 19 H : 0.000112785 -0.000049707 -0.000133849 20 H : -0.000107638 0.000061726 0.000020983 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000680783 -0.0001251594 -0.0004637192 Norm of the Cartesian gradient ... 0.0011463212 RMS gradient ... 0.0001479894 MAX gradient ... 0.0003796623 ------- TIMINGS ------- Total SCF gradient time .... 0.933 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.050 sec ( 5.4%) RI-J Coulomb gradient .... 0.225 sec ( 24.1%) XC gradient .... 0.613 sec ( 65.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.391414239 Eh Current gradient norm .... 0.001146321 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 .... 0.999826215 Lowest eigenvalues of augmented Hessian: -0.000005677 0.009934412 0.015123900 0.019047801 0.022301318 Length of the computed step .... 0.018645674 The final length of the internal step .... 0.018645674 Converting the step to Cartesian space: Initial RMS(Int)= 0.0019764375 Transforming coordinates: Iter 0: RMS(Cart)= 0.0024358355 RMS(Int)= 1.7618434612 done Storing new coordinates .... done The predicted energy change is .... -0.000002840 Previously predicted energy change .... -0.000022297 Actually observed energy change .... -0.000025956 Ratio of predicted to observed change .... 1.164083260 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000259557 0.0000050000 NO RMS gradient 0.0000914835 0.0001000000 YES MAX gradient 0.0003664614 0.0003000000 NO RMS step 0.0019764375 0.0020000000 YES MAX step 0.0122397211 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.03 Max(Dihed) 0.70 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) 1.3629 0.000281 -0.0003 1.3626 2. B(C 2,C 1) 1.4783 -0.000003 -0.0001 1.4782 3. B(C 3,C 2) 1.3567 -0.000366 0.0002 1.3569 4. B(C 4,C 3) 1.4614 -0.000107 0.0001 1.4615 5. B(C 5,C 4) 1.4154 -0.000236 0.0002 1.4156 6. B(C 6,C 5) 1.3992 -0.000069 0.0001 1.3993 7. B(C 7,C 6) 1.4021 -0.000141 0.0001 1.4022 8. B(C 8,C 7) 1.4090 -0.000241 0.0003 1.4093 9. B(O 9,C 8) 1.3602 0.000262 -0.0004 1.3598 10. B(C 10,C 8) 1.4060 -0.000061 0.0000 1.4061 11. B(C 10,C 4) 1.4140 -0.000217 0.0002 1.4142 12. B(O 11,C 1) 1.2221 -0.000054 0.0001 1.2221 13. B(H 12,O 0) 0.9816 0.000048 -0.0000 0.9816 14. B(H 13,C 2) 1.1000 -0.000150 0.0002 1.1002 15. B(H 14,C 3) 1.1048 -0.000011 0.0000 1.1048 16. B(H 15,C 5) 1.0989 -0.000094 0.0001 1.0990 17. B(H 16,C 6) 1.1006 -0.000033 0.0001 1.1006 18. B(H 17,C 7) 1.0994 -0.000038 0.0000 1.0995 19. B(H 18,O 9) 0.9754 0.000085 -0.0001 0.9753 20. B(H 19,C 10) 1.1030 -0.000080 0.0001 1.1031 21. A(C 1,O 0,H 12) 105.08 0.000011 -0.03 105.05 22. A(C 2,C 1,O 11) 126.19 0.000113 -0.02 126.17 23. A(O 0,C 1,O 11) 122.42 -0.000091 0.01 122.43 24. A(O 0,C 1,C 2) 111.39 -0.000022 0.01 111.39 25. A(C 3,C 2,H 13) 122.94 -0.000110 0.03 122.98 26. A(C 1,C 2,H 13) 117.17 0.000123 -0.03 117.14 27. A(C 1,C 2,C 3) 119.89 -0.000014 -0.00 119.89 28. A(C 2,C 3,C 4) 127.80 0.000013 -0.00 127.80 29. A(C 2,C 3,H 14) 115.69 0.000047 -0.01 115.68 30. A(C 4,C 3,H 14) 116.51 -0.000060 0.01 116.52 31. A(C 5,C 4,C 10) 118.67 0.000009 0.00 118.67 32. A(C 3,C 4,C 10) 118.22 0.000017 -0.00 118.22 33. A(C 3,C 4,C 5) 123.11 -0.000026 0.00 123.11 34. A(C 4,C 5,C 6) 119.98 0.000039 -0.01 119.97 35. A(C 6,C 5,H 15) 119.91 -0.000037 0.02 119.93 36. A(C 4,C 5,H 15) 120.10 -0.000002 -0.01 120.09 37. A(C 7,C 6,H 16) 119.21 0.000075 -0.01 119.20 38. A(C 5,C 6,C 7) 121.11 -0.000071 0.01 121.12 39. A(C 5,C 6,H 16) 119.67 -0.000004 0.00 119.68 40. A(C 6,C 7,C 8) 119.59 0.000041 -0.01 119.59 41. A(C 8,C 7,H 17) 118.79 -0.000016 0.00 118.79 42. A(C 6,C 7,H 17) 121.62 -0.000025 0.00 121.62 43. A(O 9,C 8,C 10) 122.72 -0.000088 0.02 122.74 44. A(C 7,C 8,C 10) 119.47 -0.000008 0.00 119.47 45. A(C 7,C 8,O 9) 117.81 0.000097 -0.02 117.79 46. A(C 8,O 9,H 18) 108.58 -0.000169 0.03 108.62 47. A(C 8,C 10,H 19) 119.69 -0.000089 0.02 119.71 48. A(C 4,C 10,H 19) 119.14 0.000098 -0.02 119.12 49. A(C 4,C 10,C 8) 121.17 -0.000010 0.00 121.17 50. D(O 11,C 1,O 0,H 12) 0.22 0.000124 -0.26 -0.04 51. D(C 2,C 1,O 0,H 12) -179.89 -0.000007 -0.15 -180.04 52. D(H 13,C 2,C 1,O 0) 0.08 0.000088 -0.11 -0.03 53. D(C 3,C 2,C 1,O 0) -179.99 0.000058 -0.05 -180.05 54. D(C 3,C 2,C 1,O 11) -0.11 -0.000080 0.07 -0.04 55. D(H 13,C 2,C 1,O 11) 179.96 -0.000049 0.02 179.98 56. D(C 4,C 3,C 2,C 1) -179.92 0.000053 -0.07 -179.99 57. D(H 14,C 3,C 2,C 1) 0.06 0.000036 -0.04 0.02 58. D(H 14,C 3,C 2,H 13) 179.98 0.000004 0.01 179.99 59. D(C 4,C 3,C 2,H 13) 0.00 0.000021 -0.02 -0.02 60. D(C 10,C 4,C 3,H 14) -0.10 0.000013 -0.04 -0.14 61. D(C 5,C 4,C 3,H 14) 179.87 0.000010 -0.02 179.84 62. D(C 5,C 4,C 3,C 2) -0.15 -0.000007 0.01 -0.14 63. D(C 10,C 4,C 3,C 2) 179.88 -0.000005 -0.01 179.87 64. D(C 6,C 5,C 4,C 3) 179.99 -0.000010 0.02 180.01 65. D(H 15,C 5,C 4,C 10) 179.96 -0.000005 0.02 179.97 66. D(H 15,C 5,C 4,C 3) -0.01 -0.000002 -0.00 -0.01 67. D(C 6,C 5,C 4,C 10) -0.05 -0.000013 0.04 -0.01 68. D(H 16,C 6,C 5,H 15) 0.02 -0.000000 -0.00 0.02 69. D(H 16,C 6,C 5,C 4) -179.97 0.000008 -0.03 -180.00 70. D(C 7,C 6,C 5,H 15) 179.99 -0.000005 0.02 180.02 71. D(C 7,C 6,C 5,C 4) -0.00 0.000004 0.00 -0.00 72. D(H 17,C 7,C 6,H 16) 0.08 0.000021 -0.05 0.02 73. D(H 17,C 7,C 6,C 5) -179.89 0.000026 -0.08 -179.97 74. D(C 8,C 7,C 6,H 16) -179.98 0.000008 -0.02 -180.00 75. D(C 8,C 7,C 6,C 5) 0.05 0.000013 -0.05 -0.00 76. D(C 10,C 8,C 7,H 17) 179.90 -0.000032 0.09 179.99 77. D(C 10,C 8,C 7,C 6) -0.04 -0.000019 0.06 0.02 78. D(O 9,C 8,C 7,H 17) -0.13 -0.000025 0.11 -0.02 79. D(O 9,C 8,C 7,C 6) 179.92 -0.000013 0.08 180.00 80. D(H 18,O 9,C 8,C 7) 179.16 -0.000123 0.68 179.84 81. D(H 18,O 9,C 8,C 10) -0.88 -0.000116 0.70 -0.18 82. D(H 19,C 10,C 8,O 9) -0.02 -0.000009 -0.00 -0.03 83. D(C 4,C 10,C 8,O 9) -179.97 0.000003 -0.04 -180.01 84. D(C 4,C 10,C 8,C 7) -0.01 0.000010 -0.02 -0.03 85. D(H 19,C 10,C 4,C 5) -179.89 0.000018 -0.07 -179.97 86. D(H 19,C 10,C 4,C 3) 0.07 0.000016 -0.06 0.02 87. D(H 19,C 10,C 8,C 7) 179.94 -0.000002 0.02 179.96 88. D(C 8,C 10,C 4,C 5) 0.06 0.000006 -0.03 0.02 89. D(C 8,C 10,C 4,C 3) -179.98 0.000004 -0.02 -179.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.936 %) Internal coordinates : 0.000 s ( 0.893 %) B/P matrices and projection : 0.001 s (38.239 %) Hessian update/contruction : 0.000 s (14.802 %) Making the step : 0.001 s (27.860 %) Converting the step to Cartesian: 0.000 s ( 3.020 %) Storing new data : 0.000 s ( 1.191 %) Checking convergence : 0.000 s ( 1.234 %) Final printing : 0.000 s (11.825 %) Total time : 0.002 s Time for energy+gradient : 6.616 s Time for complete geometry iter : 7.196 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 4.579199 0.385759 -0.048967 C 3.544621 -0.498563 0.016234 C 2.239459 0.193230 -0.040077 C 1.090119 -0.526243 0.011271 C -0.282455 -0.025985 -0.030797 C -0.601394 1.349424 -0.133341 C -1.939878 1.756006 -0.168228 C -2.983172 0.821424 -0.103198 C -2.682118 -0.551512 -0.000965 O -3.721961 -1.425726 0.059554 C -1.338499 -0.964343 0.034680 O 3.718295 -1.704723 0.109072 H 5.389586 -0.166268 -0.003974 H 2.256084 1.290162 -0.123720 H 1.213877 -1.620906 0.095088 H 0.200852 2.098743 -0.185314 H -2.182270 2.826617 -0.248038 H -4.037592 1.131696 -0.130373 H -3.364403 -2.330814 0.124898 H -1.098350 -2.037976 0.115288 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 8.653432 0.728980 -0.092533 1 C 6.0000 0 12.011 6.698363 -0.942148 0.030678 2 C 6.0000 0 12.011 4.231963 0.365151 -0.075734 3 C 6.0000 0 12.011 2.060026 -0.994455 0.021299 4 C 6.0000 0 12.011 -0.533763 -0.049105 -0.058199 5 C 6.0000 0 12.011 -1.136471 2.550041 -0.251978 6 C 6.0000 0 12.011 -3.665838 3.318371 -0.317906 7 C 6.0000 0 12.011 -5.637377 1.552266 -0.195015 8 C 6.0000 0 12.011 -5.068468 -1.042207 -0.001824 9 O 8.0000 0 15.999 -7.033486 -2.694231 0.112542 10 C 6.0000 0 12.011 -2.529396 -1.822344 0.065535 11 O 8.0000 0 15.999 7.026560 -3.221460 0.206117 12 H 1.0000 0 1.008 10.184841 -0.314202 -0.007509 13 H 1.0000 0 1.008 4.263380 2.438053 -0.233796 14 H 1.0000 0 1.008 2.293894 -3.063069 0.179690 15 H 1.0000 0 1.008 0.379556 3.966049 -0.350193 16 H 1.0000 0 1.008 -4.123893 5.341532 -0.468723 17 H 1.0000 0 1.008 -7.629943 2.138596 -0.246368 18 H 1.0000 0 1.008 -6.357801 -4.404600 0.236023 19 H 1.0000 0 1.008 -2.075581 -3.851217 0.217862 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.362581672563 0.00000000 0.00000000 C 2 1 0 1.478241476746 111.39722075 0.00000000 C 3 2 1 1.356930079395 119.88536387 179.95498401 C 4 3 2 1.461501771776 127.79933606 180.00562761 C 5 4 3 1.415622590714 123.10962154 359.85582372 C 6 5 4 1.399308654281 119.97472611 180.00707156 C 7 6 5 1.402189478934 121.12351542 0.00000000 C 8 7 6 1.409268639267 119.58744105 0.00000000 O 9 8 7 1.359847435557 117.78642150 180.00365529 C 9 8 7 1.406062135386 119.47304473 0.00000000 O 2 1 3 1.222130884640 122.42937663 179.99623695 H 1 2 3 0.981572922503 105.05058122 179.96153307 H 3 2 1 1.100242167257 117.13769336 359.97598620 H 4 3 2 1.104820600339 115.67956468 0.00000000 H 6 5 4 1.098990359602 120.09375675 0.00000000 H 7 6 5 1.100604729867 119.67710715 180.00066872 H 8 7 6 1.099459109614 121.62289957 180.02624551 H 10 9 8 0.975346894223 108.61586955 179.83660492 H 11 9 8 1.103112846291 119.71239161 179.96160284 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.574906196245 0.00000000 0.00000000 C 2 1 0 2.793471550854 111.39722075 0.00000000 C 3 2 1 2.564226232937 119.88536387 179.95498401 C 4 3 2 2.761838092898 127.79933606 180.00562761 C 5 4 3 2.675139005442 123.10962154 359.85582372 C 6 5 4 2.644310133417 119.97472611 180.00707156 C 7 6 5 2.649754103051 121.12351542 0.00000000 C 8 7 6 2.663131777339 119.58744105 0.00000000 O 9 8 7 2.569739237118 117.78642150 180.00365529 C 9 8 7 2.657072363156 119.47304473 0.00000000 O 2 1 3 2.309492671777 122.42937663 179.99623695 H 1 2 3 1.854904004004 105.05058122 179.96153307 H 3 2 1 2.079156377108 117.13769336 359.97598620 H 4 3 2 2.087808361755 115.67956468 0.00000000 H 6 5 4 2.076790803468 120.09375675 0.00000000 H 7 6 5 2.079841521147 119.67710715 180.00066872 H 8 7 6 2.077676612615 121.62289957 180.02624551 H 10 9 8 1.843138515652 108.61586955 179.83660492 H 11 9 8 2.084581174300 119.71239161 179.96160284 ************************************************************ * 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 ... 20 Number of basis functions ... 208 Number of shells ... 96 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 ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => 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 ... 4656 Shell pairs after pre-screening ... 3824 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9840 la=0 lb=0: 1143 shell pairs la=1 lb=0: 1394 shell pairs la=1 lb=1: 446 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 301 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.61 MB left = 4087.39 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.915905917772 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.794e-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 ... 98033 Total number of batches ... 1542 Average number of points per batch ... 63 Average number of grid points per atom ... 4902 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: 25.9 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: 11.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -572.3703545539824518 0.00e+00 2.33e-04 4.63e-03 1.36e-04 0.2 *** Restarting incremental Fock matrix formation *** 2 -572.3703720890828208 -1.75e-05 7.65e-05 1.03e-03 1.17e-04 0.2 3 -572.3703729452518019 -8.56e-07 4.46e-05 3.67e-04 8.02e-05 0.1 4 -572.3703725036475589 4.42e-07 3.59e-05 3.56e-04 1.61e-04 0.1 5 -572.3703730845240898 -5.81e-07 1.60e-05 1.20e-04 2.04e-05 0.1 6 -572.3703730272713983 5.73e-08 1.14e-05 9.39e-05 4.03e-05 0.1 7 -572.3703731017997143 -7.45e-08 4.74e-06 4.86e-05 8.89e-06 0.1 8 -572.3703730885422374 1.33e-08 3.27e-06 3.47e-05 1.95e-05 0.1 9 -572.3703731041487117 -1.56e-08 1.32e-06 1.27e-05 1.66e-06 0.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -572.37037310342726 Eh -15574.98967 eV Components: Nuclear Repulsion : 614.91590591777231 Eh 16732.71247 eV Electronic Energy : -1187.28627902119933 Eh -32307.70214 eV One Electron Energy: -1998.47095327494708 Eh -54381.15932 eV Two Electron Energy: 811.18467425374763 Eh 22073.45718 eV Virial components: Potential Energy : -1139.43636466135490 Eh -31005.63978 eV Kinetic Energy : 567.06599155792765 Eh 15430.65011 eV Virial Ratio : 2.00935408157863 DFT components: N(Alpha) : 43.000012821617 electrons N(Beta) : 43.000012821617 electrons N(Total) : 86.000025643234 electrons E(X) : -73.858417695711 Eh E(C) : -2.892861665919 Eh E(XC) : -76.751279361630 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.5606e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2650e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3182e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8245e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6580e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.7746e-06 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: 12.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021044370 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.391417473565 ------------------------- -------------------- ************************************************************ * 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 : 0.000261642 0.000096346 -0.000006696 2 C : 0.000277080 -0.000044517 0.000004156 3 C : 0.000303916 0.000034712 -0.000001804 4 C : 0.000167168 -0.000147324 0.000011739 5 C : 0.000032497 -0.000009264 0.000000971 6 C : -0.000023106 0.000324161 -0.000023829 7 C : -0.000164645 0.000385410 -0.000028960 8 C : -0.000290491 0.000147029 -0.000011891 9 C : -0.000295388 -0.000136145 0.000008932 10 O : -0.000288413 -0.000268257 0.000018621 11 C : -0.000129855 -0.000263196 0.000019069 12 O : 0.000189490 -0.000199184 0.000015802 13 H : 0.000029583 0.000003065 -0.000000163 14 H : 0.000092139 0.000060991 -0.000004462 15 H : 0.000054539 -0.000083692 0.000006577 16 H : 0.000015663 0.000133729 -0.000009712 17 H : -0.000035454 0.000116201 -0.000008691 18 H : -0.000107559 0.000042083 -0.000003513 19 H : -0.000070313 -0.000054729 0.000003725 20 H : -0.000018495 -0.000137419 0.000010129 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 ... 0.0011001770 RMS gradient ... 0.0001420322 MAX gradient ... 0.0003854100 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000027724 0.000096809 -0.000031348 2 C : -0.000140191 -0.000117541 0.000011104 3 C : 0.000063808 -0.000021891 0.000026942 4 C : 0.000152213 0.000082226 -0.000012548 5 C : -0.000089186 0.000004935 0.000000848 6 C : 0.000019292 -0.000074678 -0.000002451 7 C : -0.000069015 0.000037538 -0.000013082 8 C : 0.000055440 -0.000072372 0.000017419 9 C : 0.000004374 0.000062344 -0.000019756 10 O : -0.000081626 -0.000003198 0.000033134 11 C : 0.000097845 0.000024616 -0.000000941 12 O : 0.000030164 0.000036884 -0.000017135 13 H : -0.000019857 -0.000052147 0.000023946 14 H : -0.000041230 -0.000015723 0.000000496 15 H : -0.000045818 -0.000007107 0.000011059 16 H : 0.000001625 -0.000006790 0.000002068 17 H : 0.000026796 0.000004013 0.000003147 18 H : 0.000002866 0.000010174 -0.000020284 19 H : 0.000054093 0.000019403 -0.000020893 20 H : -0.000049317 -0.000007496 0.000008274 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000678406 -0.0001258481 -0.0004639926 Norm of the Cartesian gradient ... 0.0003864015 RMS gradient ... 0.0000498842 MAX gradient ... 0.0001522127 ------- TIMINGS ------- Total SCF gradient time .... 0.902 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.041 sec ( 4.5%) RI-J Coulomb gradient .... 0.217 sec ( 24.0%) XC gradient .... 0.602 sec ( 66.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.391417474 Eh Current gradient norm .... 0.000386401 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 .... 0.999993006 Lowest eigenvalues of augmented Hessian: -0.000000377 0.009067560 0.015083386 0.019038723 0.022806337 Length of the computed step .... 0.003740147 The final length of the internal step .... 0.003740147 Converting the step to Cartesian space: Initial RMS(Int)= 0.0003964547 Transforming coordinates: Iter 0: RMS(Cart)= 0.0006669042 RMS(Int)= 1.3319617094 done Storing new coordinates .... done The predicted energy change is .... -0.000000188 Previously predicted energy change .... -0.000002840 Actually observed energy change .... -0.000003234 Ratio of predicted to observed change .... 1.138981986 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000032344 0.0000050000 YES RMS gradient 0.0000298610 0.0001000000 YES MAX gradient 0.0001089561 0.0003000000 YES RMS step 0.0003964547 0.0020000000 YES MAX step 0.0023825992 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.03 Max(Dihed) 0.14 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3626 0.000043 -0.0001 1.3625 2. B(C 2,C 1) 1.4782 -0.000082 0.0001 1.4783 3. B(C 3,C 2) 1.3569 -0.000092 0.0001 1.3570 4. B(C 4,C 3) 1.4615 0.000018 -0.0000 1.4615 5. B(C 5,C 4) 1.4156 -0.000057 0.0001 1.4157 6. B(C 6,C 5) 1.3993 0.000016 -0.0000 1.3993 7. B(C 7,C 6) 1.4022 -0.000021 0.0000 1.4022 8. B(C 8,C 7) 1.4093 -0.000061 0.0001 1.4093 9. B(O 9,C 8) 1.3598 0.000013 -0.0000 1.3598 10. B(C 10,C 8) 1.4061 0.000003 -0.0000 1.4061 11. B(C 10,C 4) 1.4142 -0.000053 0.0001 1.4143 12. B(O 11,C 1) 1.2221 -0.000038 0.0000 1.2222 13. B(H 12,O 0) 0.9816 0.000010 -0.0000 0.9815 14. B(H 13,C 2) 1.1002 -0.000014 0.0000 1.1003 15. B(H 14,C 3) 1.1048 0.000001 -0.0000 1.1048 16. B(H 15,C 5) 1.0990 -0.000005 0.0000 1.0990 17. B(H 16,C 6) 1.1006 -0.000004 0.0000 1.1006 18. B(H 17,C 7) 1.0995 0.000001 -0.0000 1.0995 19. B(H 18,O 9) 0.9753 0.000005 -0.0000 0.9753 20. B(H 19,C 10) 1.1031 -0.000001 0.0000 1.1031 21. A(C 1,O 0,H 12) 105.05 -0.000093 0.02 105.07 22. A(C 2,C 1,O 11) 126.17 0.000061 -0.01 126.16 23. A(O 0,C 1,O 11) 122.43 -0.000027 0.00 122.43 24. A(O 0,C 1,C 2) 111.40 -0.000034 0.01 111.41 25. A(C 3,C 2,H 13) 122.98 -0.000036 0.01 122.99 26. A(C 1,C 2,H 13) 117.14 0.000052 -0.01 117.13 27. A(C 1,C 2,C 3) 119.89 -0.000016 0.00 119.89 28. A(C 2,C 3,C 4) 127.80 0.000014 -0.00 127.80 29. A(C 2,C 3,H 14) 115.68 0.000039 -0.01 115.67 30. A(C 4,C 3,H 14) 116.52 -0.000053 0.01 116.53 31. A(C 5,C 4,C 10) 118.67 0.000001 -0.00 118.67 32. A(C 3,C 4,C 10) 118.22 0.000020 -0.00 118.22 33. A(C 3,C 4,C 5) 123.11 -0.000021 0.00 123.11 34. A(C 4,C 5,C 6) 119.97 0.000023 -0.00 119.97 35. A(C 6,C 5,H 15) 119.93 -0.000007 0.00 119.93 36. A(C 4,C 5,H 15) 120.09 -0.000016 0.00 120.10 37. A(C 7,C 6,H 16) 119.20 0.000041 -0.01 119.19 38. A(C 5,C 6,C 7) 121.12 -0.000034 0.01 121.13 39. A(C 5,C 6,H 16) 119.68 -0.000007 0.00 119.68 40. A(C 6,C 7,C 8) 119.59 0.000007 -0.00 119.58 41. A(C 8,C 7,H 17) 118.79 0.000003 -0.00 118.79 42. A(C 6,C 7,H 17) 121.62 -0.000011 0.00 121.63 43. A(O 9,C 8,C 10) 122.74 -0.000037 0.01 122.75 44. A(C 7,C 8,C 10) 119.47 0.000015 -0.00 119.47 45. A(C 7,C 8,O 9) 117.79 0.000022 -0.00 117.78 46. A(C 8,O 9,H 18) 108.62 -0.000109 0.03 108.64 47. A(C 8,C 10,H 19) 119.71 -0.000044 0.01 119.72 48. A(C 4,C 10,H 19) 119.12 0.000056 -0.01 119.10 49. A(C 4,C 10,C 8) 121.17 -0.000012 0.00 121.17 50. D(O 11,C 1,O 0,H 12) -0.04 -0.000020 0.01 -0.03 51. D(C 2,C 1,O 0,H 12) 179.96 -0.000013 0.01 179.97 52. D(H 13,C 2,C 1,O 0) -0.02 0.000005 -0.03 -0.05 53. D(C 3,C 2,C 1,O 0) 179.95 -0.000006 -0.00 179.95 54. D(C 3,C 2,C 1,O 11) -0.04 0.000001 -0.00 -0.04 55. D(H 13,C 2,C 1,O 11) 179.98 0.000012 -0.03 179.95 56. D(C 4,C 3,C 2,C 1) -179.99 0.000022 -0.04 -180.03 57. D(H 14,C 3,C 2,C 1) 0.02 0.000018 -0.03 -0.01 58. D(H 14,C 3,C 2,H 13) 180.00 0.000006 -0.00 179.99 59. D(C 4,C 3,C 2,H 13) -0.02 0.000010 -0.01 -0.03 60. D(C 10,C 4,C 3,H 14) -0.14 0.000002 -0.01 -0.15 61. D(C 5,C 4,C 3,H 14) 179.84 0.000006 -0.02 179.83 62. D(C 5,C 4,C 3,C 2) -0.14 0.000002 -0.01 -0.15 63. D(C 10,C 4,C 3,C 2) 179.87 -0.000002 0.00 179.87 64. D(C 6,C 5,C 4,C 3) -179.99 -0.000006 0.01 -179.98 65. D(H 15,C 5,C 4,C 10) 179.97 -0.000001 0.00 179.98 66. D(H 15,C 5,C 4,C 3) -0.01 -0.000006 0.01 0.00 67. D(C 6,C 5,C 4,C 10) -0.01 -0.000002 0.01 -0.00 68. D(H 16,C 6,C 5,H 15) 0.02 -0.000001 0.00 0.02 69. D(H 16,C 6,C 5,C 4) -180.00 -0.000001 -0.00 -180.00 70. D(C 7,C 6,C 5,H 15) -179.98 -0.000000 0.00 -179.98 71. D(C 7,C 6,C 5,C 4) -0.00 0.000000 0.00 0.00 72. D(H 17,C 7,C 6,H 16) 0.02 0.000008 -0.02 0.00 73. D(H 17,C 7,C 6,C 5) -179.97 0.000007 -0.02 -180.00 74. D(C 8,C 7,C 6,H 16) 180.00 0.000002 -0.01 179.99 75. D(C 8,C 7,C 6,C 5) -0.00 0.000001 -0.01 -0.01 76. D(C 10,C 8,C 7,H 17) 179.99 -0.000007 0.02 180.01 77. D(C 10,C 8,C 7,C 6) 0.02 -0.000001 0.01 0.02 78. D(O 9,C 8,C 7,H 17) -0.02 -0.000009 0.03 0.01 79. D(O 9,C 8,C 7,C 6) -180.00 -0.000003 0.02 -179.98 80. D(H 18,O 9,C 8,C 7) 179.84 -0.000017 0.12 179.96 81. D(H 18,O 9,C 8,C 10) -0.18 -0.000019 0.14 -0.04 82. D(H 19,C 10,C 8,O 9) -0.03 0.000000 -0.00 -0.03 83. D(C 4,C 10,C 8,O 9) 179.99 0.000002 -0.01 179.97 84. D(C 4,C 10,C 8,C 7) -0.03 0.000000 0.00 -0.03 85. D(H 19,C 10,C 4,C 5) -179.96 0.000003 -0.02 -179.98 86. D(H 19,C 10,C 4,C 3) 0.02 0.000007 -0.02 -0.00 87. D(H 19,C 10,C 8,C 7) 179.96 -0.000002 0.01 179.97 88. D(C 8,C 10,C 4,C 5) 0.02 0.000002 -0.01 0.01 89. D(C 8,C 10,C 4,C 3) -179.99 0.000006 -0.01 -180.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.977 %) Internal coordinates : 0.000 s ( 1.442 %) B/P matrices and projection : 0.001 s (37.628 %) Hessian update/contruction : 0.000 s (12.465 %) Making the step : 0.001 s (28.837 %) Converting the step to Cartesian: 0.000 s ( 2.884 %) Storing new data : 0.000 s ( 1.163 %) Checking convergence : 0.000 s ( 1.349 %) Final printing : 0.000 s (13.209 %) Total time : 0.002 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 9 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 4.579374 0.385663 -0.048745 C 3.544755 -0.498489 0.016542 C 2.239493 0.193213 -0.040537 C 1.090098 -0.526312 0.010773 C -0.282443 -0.025993 -0.031257 C -0.601400 1.349489 -0.133565 C -1.939905 1.755993 -0.168112 C -2.983250 0.821444 -0.102963 C -2.682165 -0.551593 -0.001128 O -3.722041 -1.425720 0.059106 C -1.338534 -0.964391 0.034165 O 3.718244 -1.704662 0.110051 H 5.389833 -0.166187 -0.003387 H 2.256300 1.290166 -0.124288 H 1.214014 -1.620948 0.094671 H 0.200834 2.098839 -0.185567 H -2.182420 2.826602 -0.247704 H -4.037675 1.131754 -0.129482 H -3.364965 -2.330855 0.126202 H -1.098149 -2.038012 0.114320 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 8.653762 0.728797 -0.092115 1 C 6.0000 0 12.011 6.698617 -0.942008 0.031260 2 C 6.0000 0 12.011 4.232028 0.365121 -0.076604 3 C 6.0000 0 12.011 2.059986 -0.994585 0.020359 4 C 6.0000 0 12.011 -0.533740 -0.049120 -0.059067 5 C 6.0000 0 12.011 -1.136481 2.550166 -0.252402 6 C 6.0000 0 12.011 -3.665889 3.318345 -0.317686 7 C 6.0000 0 12.011 -5.637525 1.552304 -0.194572 8 C 6.0000 0 12.011 -5.068556 -1.042360 -0.002132 9 O 8.0000 0 15.999 -7.033639 -2.694220 0.111694 10 C 6.0000 0 12.011 -2.529462 -1.822435 0.064563 11 O 8.0000 0 15.999 7.026463 -3.221344 0.207966 12 H 1.0000 0 1.008 10.185309 -0.314048 -0.006401 13 H 1.0000 0 1.008 4.263790 2.438060 -0.234870 14 H 1.0000 0 1.008 2.294154 -3.063148 0.178902 15 H 1.0000 0 1.008 0.379521 3.966232 -0.350671 16 H 1.0000 0 1.008 -4.124177 5.341504 -0.468093 17 H 1.0000 0 1.008 -7.630101 2.138705 -0.244686 18 H 1.0000 0 1.008 -6.358863 -4.404679 0.238486 19 H 1.0000 0 1.008 -2.075200 -3.851285 0.216033 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.362505843770 0.00000000 0.00000000 C 2 1 0 1.478317181348 111.40646748 0.00000000 C 3 2 1 1.357003402630 119.88778671 179.95398231 C 4 3 2 1.461489758218 127.79622906 179.96862179 C 5 4 3 1.415681191600 123.11235632 359.84878721 C 6 5 4 1.399297870519 119.97055293 180.02159930 C 7 6 5 1.402210724090 121.12999029 0.00000000 C 8 7 6 1.409344765046 119.58472313 0.00000000 O 9 8 7 1.359804752530 117.78146141 180.02324771 C 9 8 7 1.406055289521 119.47121746 0.02323475 O 2 1 3 1.222168030608 122.43200421 179.99689484 H 1 2 3 0.981549577172 105.06654953 179.97139869 H 3 2 1 1.100273191082 117.12528008 359.95063693 H 4 3 2 1.104817886097 115.67178752 0.00000000 H 6 5 4 1.099003434660 120.09534260 0.00000000 H 7 6 5 1.100615015247 119.67919029 179.99880384 H 8 7 6 1.099458577933 121.62562560 180.00208965 H 10 9 8 0.975333666133 108.64129861 179.96119198 H 11 9 8 1.103119520643 119.72239938 179.96966303 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.574762900592 0.00000000 0.00000000 C 2 1 0 2.793614611819 111.40646748 0.00000000 C 3 2 1 2.564364793770 119.88778671 179.95398231 C 4 3 2 2.761815390563 127.79622906 179.96862179 C 5 4 3 2.675249745068 123.11235632 359.84878721 C 6 5 4 2.644289755059 119.97055293 180.02159930 C 7 6 5 2.649794250577 121.12999029 0.00000000 C 8 7 6 2.663275634212 119.58472313 0.00000000 O 9 8 7 2.569658577886 117.78146141 180.02324771 C 9 8 7 2.657059426346 119.47121746 0.02323475 O 2 1 3 2.309562867482 122.43200421 179.99689484 H 1 2 3 1.854859887722 105.06654953 179.97139869 H 3 2 1 2.079215003640 117.12528008 359.95063693 H 4 3 2 2.087803232581 115.67178752 0.00000000 H 6 5 4 2.076815511747 120.09534260 0.00000000 H 7 6 5 2.079860957699 119.67919029 179.99880384 H 8 7 6 2.077675607884 121.62562560 180.00208965 H 10 9 8 1.843113518184 108.64129861 179.96119198 H 11 9 8 2.084593786997 119.72239938 179.96966303 --------------------- 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 2C basis set group => 2 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 12H basis set group => 3 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 --------------------------------- 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 2C basis set group => 2 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 12H basis set group => 3 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 ************************************************************ * 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 ... 20 Number of basis functions ... 208 Number of shells ... 96 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 ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => 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 ... 4656 Shell pairs after pre-screening ... 3824 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9840 la=0 lb=0: 1143 shell pairs la=1 lb=0: 1394 shell pairs la=1 lb=1: 446 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 301 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.61 MB left = 4087.39 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.905176910499 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.794e-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 ... 0.005 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 ... 98032 Total number of batches ... 1542 Average number of points per batch ... 63 Average number of grid points per atom ... 4902 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: 25.9 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 .... 676 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 86 Basis Dimension Dim .... 208 Nuclear Repulsion ENuc .... 614.9051769105 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 11.5 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 -572.3703728188920650 0.00e+00 4.86e-05 8.10e-04 2.81e-05 0.3 *** Restarting incremental Fock matrix formation *** 2 -572.3703737748492131 -9.56e-07 1.80e-05 1.81e-04 2.54e-05 0.2 3 -572.3703738255264852 -5.07e-08 1.27e-05 1.34e-04 2.92e-05 0.2 4 -572.3703737964067386 2.91e-08 1.04e-05 9.83e-05 4.60e-05 0.2 5 -572.3703738413730662 -4.50e-08 5.37e-06 5.17e-05 7.37e-06 0.2 6 -572.3703738345714100 6.80e-09 3.67e-06 3.37e-05 1.37e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -572.37037384148493 Eh -15574.98969 eV Components: Nuclear Repulsion : 614.90517691049922 Eh 16732.42052 eV Electronic Energy : -1187.27555075198416 Eh -32307.41021 eV One Electron Energy: -1998.45006098303679 Eh -54380.59082 eV Two Electron Energy: 811.17451023105252 Eh 22073.18060 eV Virial components: Potential Energy : -1139.43547099669058 Eh -31005.61546 eV Kinetic Energy : 567.06509715520554 Eh 15430.62577 eV Virial Ratio : 2.00935567488264 DFT components: N(Alpha) : 43.000012944674 electrons N(Beta) : 43.000012944674 electrons N(Total) : 86.000025889348 electrons E(X) : -73.858252774302 Eh E(C) : -2.892849329942 Eh E(XC) : -76.751102104244 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.8017e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3656e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.6671e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.9612e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3717e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8391e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.801064 -511.6030 1 2.0000 -18.798350 -511.5291 2 2.0000 -18.737731 -509.8796 3 2.0000 -10.011314 -272.4217 4 2.0000 -9.969770 -271.2912 5 2.0000 -9.923788 -270.0400 6 2.0000 -9.923240 -270.0251 7 2.0000 -9.914428 -269.7853 8 2.0000 -9.914194 -269.7789 9 2.0000 -9.911623 -269.7090 10 2.0000 -9.909473 -269.6505 11 2.0000 -9.908040 -269.6115 12 2.0000 -0.993078 -27.0230 13 2.0000 -0.974118 -26.5071 14 2.0000 -0.903500 -24.5855 15 2.0000 -0.782304 -21.2876 16 2.0000 -0.725743 -19.7485 17 2.0000 -0.678253 -18.4562 18 2.0000 -0.668834 -18.1999 19 2.0000 -0.604109 -16.4387 20 2.0000 -0.569852 -15.5064 21 2.0000 -0.546910 -14.8822 22 2.0000 -0.513035 -13.9604 23 2.0000 -0.469140 -12.7659 24 2.0000 -0.468189 -12.7401 25 2.0000 -0.441514 -12.0142 26 2.0000 -0.422132 -11.4868 27 2.0000 -0.410294 -11.1647 28 2.0000 -0.394918 -10.7463 29 2.0000 -0.392242 -10.6735 30 2.0000 -0.382898 -10.4192 31 2.0000 -0.375630 -10.2214 32 2.0000 -0.357011 -9.7148 33 2.0000 -0.347237 -9.4488 34 2.0000 -0.333170 -9.0660 35 2.0000 -0.321561 -8.7501 36 2.0000 -0.319139 -8.6842 37 2.0000 -0.306949 -8.3525 38 2.0000 -0.276295 -7.5184 39 2.0000 -0.265293 -7.2190 40 2.0000 -0.225737 -6.1426 41 2.0000 -0.224387 -6.1059 42 2.0000 -0.204724 -5.5708 43 0.0000 -0.100203 -2.7267 44 0.0000 -0.041163 -1.1201 45 0.0000 -0.016041 -0.4365 46 0.0000 0.014515 0.3950 47 0.0000 0.037497 1.0203 48 0.0000 0.041616 1.1324 49 0.0000 0.047910 1.3037 50 0.0000 0.050127 1.3640 51 0.0000 0.079200 2.1551 52 0.0000 0.106975 2.9109 53 0.0000 0.111118 3.0237 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.156605 1 C : 0.116159 2 C : -0.068308 3 C : 0.026451 4 C : 0.064702 5 C : -0.006714 6 C : 0.009074 7 C : -0.018590 8 C : 0.133894 9 O : -0.156160 10 C : -0.084089 11 O : -0.202063 12 H : 0.171842 13 H : 0.019703 14 H : 0.013983 15 H : -0.012900 16 H : 0.001416 17 H : -0.002338 18 H : 0.177248 19 H : -0.026703 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.690743 s : 3.690743 pz : 1.753528 p : 4.452987 px : 1.174207 py : 1.525252 dz2 : 0.001843 d : 0.012875 dxz : 0.000736 dyz : 0.002088 dx2y2 : 0.001802 dxy : 0.006406 1 C s : 3.028126 s : 3.028126 pz : 0.869759 p : 2.728745 px : 0.941973 py : 0.917013 dz2 : 0.007254 d : 0.126971 dxz : 0.011083 dyz : 0.025317 dx2y2 : 0.029311 dxy : 0.054005 2 C s : 3.215321 s : 3.215321 pz : 1.029179 p : 2.825835 px : 0.910843 py : 0.885814 dz2 : 0.002225 d : 0.027152 dxz : 0.003911 dyz : 0.002196 dx2y2 : 0.010164 dxy : 0.008655 3 C s : 3.241489 s : 3.241489 pz : 0.909482 p : 2.700417 px : 0.899503 py : 0.891432 dz2 : 0.002080 d : 0.031644 dxz : 0.007486 dyz : 0.001777 dx2y2 : 0.011736 dxy : 0.008565 4 C s : 3.043873 s : 3.043873 pz : 0.980364 p : 2.851447 px : 0.928726 py : 0.942357 dz2 : 0.002792 d : 0.039978 dxz : 0.005754 dyz : 0.006950 dx2y2 : 0.011608 dxy : 0.012873 5 C s : 3.213105 s : 3.213105 pz : 1.007776 p : 2.763140 px : 0.840470 py : 0.914895 dz2 : 0.002265 d : 0.030469 dxz : 0.004011 dyz : 0.003936 dx2y2 : 0.009160 dxy : 0.011096 6 C s : 3.176102 s : 3.176102 pz : 0.975936 p : 2.782354 px : 0.948005 py : 0.858413 dz2 : 0.002185 d : 0.032470 dxz : 0.006944 dyz : 0.002410 dx2y2 : 0.011113 dxy : 0.009818 7 C s : 3.242453 s : 3.242453 pz : 1.021500 p : 2.747049 px : 0.781474 py : 0.944074 dz2 : 0.002316 d : 0.029088 dxz : 0.002687 dyz : 0.005258 dx2y2 : 0.011222 dxy : 0.007605 8 C s : 2.974923 s : 2.974923 pz : 0.979620 p : 2.818460 px : 0.882797 py : 0.956043 dz2 : 0.005143 d : 0.072723 dxz : 0.012879 dyz : 0.011012 dx2y2 : 0.020259 dxy : 0.023430 9 O s : 3.679979 s : 3.679979 pz : 1.794283 p : 4.462585 px : 1.513870 py : 1.154432 dz2 : 0.001977 d : 0.013596 dxz : 0.002447 dyz : 0.000714 dx2y2 : 0.003239 dxy : 0.005220 10 C s : 3.279446 s : 3.279446 pz : 1.062186 p : 2.775868 px : 0.922270 py : 0.791411 dz2 : 0.002414 d : 0.028776 dxz : 0.005868 dyz : 0.002080 dx2y2 : 0.010637 dxy : 0.007777 11 O s : 3.734778 s : 3.734778 pz : 1.411179 p : 4.450170 px : 1.718322 py : 1.320669 dz2 : 0.001944 d : 0.017116 dxz : 0.000150 dyz : 0.005245 dx2y2 : 0.005727 dxy : 0.004049 12 H s : 0.762749 s : 0.762749 pz : 0.015916 p : 0.065409 px : 0.029408 py : 0.020085 13 H s : 0.957676 s : 0.957676 pz : 0.004861 p : 0.022621 px : 0.003548 py : 0.014212 14 H s : 0.963042 s : 0.963042 pz : 0.004166 p : 0.022975 px : 0.004295 py : 0.014514 15 H s : 0.990150 s : 0.990150 pz : 0.005234 p : 0.022750 px : 0.009124 py : 0.008392 16 H s : 0.976183 s : 0.976183 pz : 0.004812 p : 0.022402 px : 0.004079 py : 0.013511 17 H s : 0.979784 s : 0.979784 pz : 0.005018 p : 0.022553 px : 0.013374 py : 0.004161 18 H s : 0.754257 s : 0.754257 pz : 0.018158 p : 0.068495 px : 0.016777 py : 0.033560 19 H s : 1.003944 s : 1.003944 pz : 0.005546 p : 0.022759 px : 0.004054 py : 0.013159 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.034118 1 C : 0.046180 2 C : -0.075343 3 C : 0.028430 4 C : -0.028059 5 C : -0.033415 6 C : -0.017558 7 C : -0.045929 8 C : 0.035652 9 O : -0.029531 10 C : -0.067318 11 O : -0.179591 12 H : 0.093128 13 H : 0.034216 14 H : 0.039949 15 H : 0.031462 16 H : 0.036607 17 H : 0.038705 18 H : 0.097171 19 H : 0.029362 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.450615 s : 3.450615 pz : 1.715223 p : 4.557586 px : 1.247787 py : 1.594577 dz2 : 0.004413 d : 0.025916 dxz : 0.001503 dyz : 0.002034 dx2y2 : 0.003397 dxy : 0.014569 1 C s : 2.849369 s : 2.849369 pz : 0.852968 p : 2.822576 px : 0.960970 py : 1.008637 dz2 : 0.016680 d : 0.281876 dxz : 0.020362 dyz : 0.049313 dx2y2 : 0.067737 dxy : 0.127785 2 C s : 2.890835 s : 2.890835 pz : 1.006951 p : 3.105009 px : 1.046607 py : 1.051451 dz2 : 0.006535 d : 0.079499 dxz : 0.008645 dyz : 0.004010 dx2y2 : 0.031443 dxy : 0.028866 3 C s : 2.878101 s : 2.878101 pz : 0.896383 p : 3.007016 px : 1.046666 py : 1.063966 dz2 : 0.005605 d : 0.086453 dxz : 0.015462 dyz : 0.003496 dx2y2 : 0.035789 dxy : 0.026101 4 C s : 2.851129 s : 2.851129 pz : 0.965244 p : 3.069559 px : 1.034071 py : 1.070244 dz2 : 0.007212 d : 0.107370 dxz : 0.011237 dyz : 0.014844 dx2y2 : 0.034917 dxy : 0.039161 5 C s : 2.866379 s : 2.866379 pz : 0.996064 p : 3.083135 px : 1.046948 py : 1.040123 dz2 : 0.005804 d : 0.083902 dxz : 0.008041 dyz : 0.008002 dx2y2 : 0.028910 dxy : 0.033145 6 C s : 2.868006 s : 2.868006 pz : 0.957878 p : 3.061497 px : 1.064342 py : 1.039277 dz2 : 0.005661 d : 0.088055 dxz : 0.015166 dyz : 0.004343 dx2y2 : 0.032909 dxy : 0.029975 7 C s : 2.873550 s : 2.873550 pz : 1.003567 p : 3.090949 px : 1.043120 py : 1.044263 dz2 : 0.006058 d : 0.081430 dxz : 0.004832 dyz : 0.011202 dx2y2 : 0.033589 dxy : 0.025747 8 C s : 2.846449 s : 2.846449 pz : 0.963589 p : 2.949522 px : 0.983284 py : 1.002649 dz2 : 0.011170 d : 0.168377 dxz : 0.026031 dyz : 0.021807 dx2y2 : 0.051922 dxy : 0.057448 9 O s : 3.426003 s : 3.426003 pz : 1.762722 p : 4.576849 px : 1.565783 py : 1.248345 dz2 : 0.004014 d : 0.026679 dxz : 0.002815 dyz : 0.001384 dx2y2 : 0.006972 dxy : 0.011494 10 C s : 2.873537 s : 2.873537 pz : 1.038540 p : 3.112003 px : 1.041950 py : 1.031513 dz2 : 0.006215 d : 0.081778 dxz : 0.012247 dyz : 0.003750 dx2y2 : 0.033209 dxy : 0.026356 11 O s : 3.557066 s : 3.557066 pz : 1.411438 p : 4.592417 px : 1.725901 py : 1.455079 dz2 : 0.004232 d : 0.030108 dxz : 0.000187 dyz : 0.006791 dx2y2 : 0.012330 dxy : 0.006567 12 H s : 0.737080 s : 0.737080 pz : 0.042492 p : 0.169792 px : 0.070708 py : 0.056593 13 H s : 0.895685 s : 0.895685 pz : 0.015003 p : 0.070100 px : 0.011502 py : 0.043595 14 H s : 0.891494 s : 0.891494 pz : 0.012006 p : 0.068557 px : 0.012062 py : 0.044489 15 H s : 0.900286 s : 0.900286 pz : 0.014998 p : 0.068252 px : 0.027811 py : 0.025443 16 H s : 0.897611 s : 0.897611 pz : 0.013615 p : 0.065782 px : 0.012264 py : 0.039903 17 H s : 0.892806 s : 0.892806 pz : 0.015038 p : 0.068489 px : 0.040122 py : 0.013330 18 H s : 0.730849 s : 0.730849 pz : 0.046560 p : 0.171980 px : 0.045105 py : 0.080315 19 H s : 0.902080 s : 0.902080 pz : 0.016350 p : 0.068558 px : 0.012570 py : 0.039638 ***************************** * 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 8.1566 8.0000 -0.1566 2.2872 2.2872 0.0000 1 C 5.8838 6.0000 0.1162 4.3622 4.3622 0.0000 2 C 6.0683 6.0000 -0.0683 3.7309 3.7309 -0.0000 3 C 5.9735 6.0000 0.0265 3.8446 3.8446 -0.0000 4 C 5.9353 6.0000 0.0647 3.8708 3.8708 0.0000 5 C 6.0067 6.0000 -0.0067 3.8055 3.8055 -0.0000 6 C 5.9909 6.0000 0.0091 3.8361 3.8361 0.0000 7 C 6.0186 6.0000 -0.0186 3.8252 3.8252 0.0000 8 C 5.8661 6.0000 0.1339 4.0004 4.0004 0.0000 9 O 8.1562 8.0000 -0.1562 2.2952 2.2952 0.0000 10 C 6.0841 6.0000 -0.0841 3.7355 3.7355 0.0000 11 O 8.2021 8.0000 -0.2021 2.3155 2.3155 0.0000 12 H 0.8282 1.0000 0.1718 1.0423 1.0423 0.0000 13 H 0.9803 1.0000 0.0197 1.0016 1.0016 -0.0000 14 H 0.9860 1.0000 0.0140 1.0206 1.0206 -0.0000 15 H 1.0129 1.0000 -0.0129 0.9890 0.9890 -0.0000 16 H 0.9986 1.0000 0.0014 0.9793 0.9793 0.0000 17 H 1.0023 1.0000 -0.0023 0.9945 0.9945 0.0000 18 H 0.8228 1.0000 0.1772 1.0123 1.0123 0.0000 19 H 1.0267 1.0000 -0.0267 0.9991 0.9991 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.2316 B( 0-O , 12-H ) : 0.9441 B( 1-C , 2-C ) : 0.9857 B( 1-C , 11-O ) : 2.0635 B( 2-C , 3-C ) : 1.7091 B( 2-C , 13-H ) : 0.9414 B( 3-C , 4-C ) : 1.0874 B( 3-C , 14-H ) : 0.9519 B( 4-C , 5-C ) : 1.3346 B( 4-C , 10-C ) : 1.3151 B( 5-C , 6-C ) : 1.3832 B( 5-C , 15-H ) : 0.9715 B( 6-C , 7-C ) : 1.3633 B( 6-C , 16-H ) : 0.9711 B( 7-C , 8-C ) : 1.3413 B( 7-C , 17-H ) : 0.9784 B( 8-C , 9-O ) : 1.2177 B( 8-C , 10-C ) : 1.2857 B( 9-O , 18-H ) : 0.9593 B( 10-C , 19-H ) : 0.9698 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.003 sec Sum of individual times .... 1.728 sec ( 86.3%) SCF preparation .... 0.503 sec ( 25.1%) Fock matrix formation .... 1.067 sec ( 53.3%) Startup .... 0.004 sec ( 0.4% of F) Split-RI-J .... 0.475 sec ( 44.5% of F) XC integration .... 0.779 sec ( 73.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.190 sec ( 24.3% of XC) Density eval. .... 0.123 sec ( 15.8% of XC) XC-Functional eval. .... 0.030 sec ( 3.8% of XC) XC-Potential eval. .... 0.138 sec ( 17.7% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.012 sec ( 0.6%) Total Energy calculation .... 0.006 sec ( 0.3%) Population analysis .... 0.048 sec ( 2.4%) Orbital Transformation .... 0.014 sec ( 0.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.020 sec ( 1.0%) SOSCF solution .... 0.058 sec ( 2.9%) Finished LeanSCF after 2.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.021043868 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.391417709607 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 20 Number of basis functions ... 208 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 ... 0.415528 -0.276903 -0.039475 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 : -572.3703738414849340 Eh Basis : AO X Y Z Electronic contribution: 2.726238191 -2.072981023 0.162592859 Nuclear contribution : -3.114370312 2.183385096 -0.173784975 ----------------------------------------- Total Dipole Moment : -0.388132120 0.110404073 -0.011192115 ----------------------------------------- Magnitude (a.u.) : 0.403684116 Magnitude (Debye) : 1.026083479 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.087399 0.012642 0.011044 Rotational constants in MHz : 2620.151014 378.992516 331.100615 Dipole components along the rotational axes: x,y,z [a.u.] : -0.392903 0.092657 -0.001673 x,y,z [Debye]: -0.998680 0.235515 -0.004251 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 9.8 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. Extension and evaluation of the D4 London-dispersion model for periodic systems Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 doi.org/10.1039/D0CP00502A 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 doi.org/10.1039/D4CP01514B List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 62.675 sec (= 1.045 min) Startup calculation ... 11.656 sec (= 0.194 min) 18.6 % SCF iterations ... 35.328 sec (= 0.589 min) 56.4 % Property calculations ... 0.970 sec (= 0.016 min) 1.5 % SCF Gradient evaluation ... 14.691 sec (= 0.245 min) 23.4 % Geometry relaxation ... 0.031 sec (= 0.001 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 9 seconds 283 msec