***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Jul 16 11:54:35 2026 * Host name: algochem-pc1 * Process ID: 19649 * Working dir.: /home/kilian/NMRProject/Vanilla/Cinnamicacid *********************************** *************************************** 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 .... 57 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 .... 85 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,O 0) 1.3963 0.546850 2. B(O 2,C 1) 1.2586 0.906878 3. B(C 3,C 1) 1.4587 0.485521 4. B(C 4,C 3) 1.3173 0.816159 5. B(C 5,C 4) 1.4575 0.487524 6. B(C 6,C 5) 1.3767 0.656004 7. B(C 7,C 6) 1.3948 0.613767 8. B(C 8,C 7) 1.3871 0.631486 9. B(C 9,C 8) 1.3812 0.645240 10. B(C 10,C 9) 1.3741 0.662315 11. B(C 10,C 5) 1.3792 0.650130 12. B(H 11,O 0) 1.0322 0.398804 13. B(H 12,C 3) 1.0637 0.396563 14. B(H 13,C 4) 1.0805 0.372893 15. B(H 14,C 6) 1.0711 0.386040 16. B(H 15,C 7) 1.0824 0.370291 17. B(H 16,C 8) 1.0805 0.372887 18. B(H 17,C 9) 1.0849 0.366891 19. B(H 18,C 10) 1.0781 0.376147 20. A(C 1,O 0,H 11) 120.8973 0.346317 21. A(O 0,C 1,O 2) 117.6435 0.448555 22. A(O 0,C 1,C 3) 121.4490 0.403731 23. A(O 2,C 1,C 3) 120.9075 0.441908 24. A(C 1,C 3,H 12) 119.3770 0.344212 25. A(C 4,C 3,H 12) 120.5865 0.376049 26. A(C 1,C 3,C 4) 120.0365 0.436448 27. A(C 3,C 4,C 5) 123.9007 0.436772 28. A(C 3,C 4,H 13) 116.7469 0.372078 29. A(C 5,C 4,H 13) 119.3524 0.340917 30. A(C 4,C 5,C 10) 119.8366 0.419322 31. A(C 4,C 5,C 6) 123.2951 0.419996 32. A(C 6,C 5,C 10) 116.8683 0.442277 33. A(C 5,C 6,C 7) 122.3077 0.437705 34. A(C 7,C 6,H 14) 116.7562 0.356484 35. A(C 5,C 6,H 14) 120.9361 0.360544 36. A(C 8,C 7,H 15) 121.7034 0.355687 37. A(C 6,C 7,H 15) 120.4796 0.353975 38. A(C 6,C 7,C 8) 117.8170 0.434711 39. A(C 9,C 8,H 16) 120.9531 0.357415 40. A(C 7,C 8,H 16) 117.2627 0.356109 41. A(C 7,C 8,C 9) 121.7842 0.438646 42. A(C 10,C 9,H 17) 120.8056 0.358017 43. A(C 8,C 9,H 17) 121.7237 0.356432 44. A(C 8,C 9,C 10) 117.4706 0.442439 45. A(C 9,C 10,H 18) 117.0300 0.359539 46. A(C 5,C 10,H 18) 119.2178 0.358404 47. A(C 5,C 10,C 9) 123.7522 0.443043 48. D(C 3,C 1,O 0,H 11) -144.5493 0.021617 49. D(O 2,C 1,O 0,H 11) 35.4504 0.021617 50. D(C 4,C 3,C 1,O 2) 179.9994 0.016050 51. D(C 4,C 3,C 1,O 0) -0.0010 0.016050 52. D(H 12,C 3,C 1,O 0) 179.9991 0.016050 53. D(H 12,C 3,C 1,O 2) -0.0005 0.016050 54. D(C 5,C 4,C 3,C 1) 179.9995 0.048345 55. D(H 13,C 4,C 3,C 1) -0.0001 0.048345 56. D(H 13,C 4,C 3,H 12) 179.9997 0.048345 57. D(C 5,C 4,C 3,H 12) -0.0006 0.048345 58. D(C 10,C 5,C 4,H 13) 0.0007 0.016183 59. D(C 6,C 5,C 4,H 13) -179.9988 0.016183 60. D(C 6,C 5,C 4,C 3) 0.0016 0.016183 61. D(C 10,C 5,C 4,C 3) -179.9989 0.016183 62. D(C 7,C 6,C 5,C 4) 179.9994 0.030003 63. D(H 14,C 6,C 5,C 10) 179.9995 0.030003 64. D(H 14,C 6,C 5,C 4) -0.0010 0.030003 65. D(C 7,C 6,C 5,C 10) -0.0001 0.030003 66. D(H 15,C 7,C 6,H 14) 0.0005 0.026036 67. D(H 15,C 7,C 6,C 5) -179.9998 0.026036 68. D(C 8,C 7,C 6,H 14) -179.9995 0.026036 69. D(C 8,C 7,C 6,C 5) 0.0002 0.026036 70. D(H 16,C 8,C 7,H 15) -0.0002 0.027658 71. D(H 16,C 8,C 7,C 6) 179.9998 0.027658 72. D(C 9,C 8,C 7,H 15) 179.9997 0.027658 73. D(C 9,C 8,C 7,C 6) -0.0002 0.027658 74. D(H 17,C 9,C 8,H 16) -0.0016 0.028959 75. D(H 17,C 9,C 8,C 7) 179.9984 0.028959 76. D(C 10,C 9,C 8,H 16) -179.9998 0.028959 77. D(C 10,C 9,C 8,C 7) 0.0002 0.028959 78. D(C 9,C 10,C 5,C 4) -179.9994 0.029430 79. D(H 18,C 10,C 9,H 17) 0.0016 0.030625 80. D(H 18,C 10,C 9,C 8) 179.9998 0.030625 81. D(C 5,C 10,C 9,H 17) -179.9984 0.030625 82. D(C 5,C 10,C 9,C 8) -0.0002 0.030625 83. D(H 18,C 10,C 5,C 6) -179.9999 0.029430 84. D(H 18,C 10,C 5,C 4) 0.0006 0.029430 85. D(C 9,C 10,C 5,C 6) 0.0001 0.029430 ----------------------------------------------------------------- Number of atoms .... 19 Number of degrees of freedom .... 85 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 3.897375 0.387578 0.566707 C 3.307735 -0.674694 -0.121392 O 4.069093 -1.557097 -0.596493 C 1.861351 -0.764654 -0.287364 C 1.080471 0.168629 0.217026 C -0.372460 0.162839 0.101457 C -1.074806 -0.825536 -0.550629 C -2.466112 -0.810500 -0.648831 C -3.145076 0.246910 -0.061514 C -2.480280 1.259442 0.602291 C -1.109527 1.184545 0.662695 H 4.807342 0.772608 0.268092 H 1.447200 -1.588519 -0.817720 H 1.566674 0.977163 0.743669 H -0.567867 -1.649616 -1.010070 H -2.988412 -1.603295 -1.168711 H -4.222499 0.249609 -0.142976 H -3.012322 2.086056 1.061289 H -0.597879 1.978531 1.182475 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 7.364971 0.732416 1.070921 1 C 6.0000 0 12.011 6.250713 -1.274987 -0.229398 2 O 8.0000 0 15.999 7.689471 -2.942487 -1.127208 3 C 6.0000 0 12.011 3.517444 -1.444987 -0.543039 4 C 6.0000 0 12.011 2.041794 0.318663 0.410120 5 C 6.0000 0 12.011 -0.703847 0.307721 0.191726 6 C 6.0000 0 12.011 -2.031089 -1.560037 -1.040538 7 C 6.0000 0 12.011 -4.660276 -1.531623 -1.226113 8 C 6.0000 0 12.011 -5.943332 0.466592 -0.116245 9 C 6.0000 0 12.011 -4.687050 2.380000 1.138165 10 C 6.0000 0 12.011 -2.096702 2.238466 1.252312 11 H 1.0000 0 1.008 9.084560 1.460018 0.506620 12 H 1.0000 0 1.008 2.734812 -3.001866 -1.545267 13 H 1.0000 0 1.008 2.960585 1.846570 1.405331 14 H 1.0000 0 1.008 -1.073113 -3.117322 -1.908756 15 H 1.0000 0 1.008 -5.647280 -3.029788 -2.208544 16 H 1.0000 0 1.008 -7.979367 0.471693 -0.270185 17 H 1.0000 0 1.008 -5.692464 3.942075 2.005546 18 H 1.0000 0 1.008 -1.129828 3.738882 2.234554 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.396272668709 0.00000000 0.00000000 O 2 1 0 1.258579365306 117.64349590 0.00000000 C 2 1 3 1.458652179870 121.44896039 180.00035646 C 4 2 1 1.317269905748 120.03651429 0.00000000 C 5 4 2 1.457531546356 123.90070258 179.99948008 C 6 5 4 1.376732071151 123.29514920 0.00000000 C 7 6 5 1.394848414609 122.30772852 179.99936976 C 8 7 6 1.387101034491 117.81698579 0.00000000 C 9 8 7 1.381235624600 121.78421016 0.00000000 C 10 9 8 1.374125900649 117.47063243 0.00000000 H 1 2 3 1.032210715026 120.89734741 35.45038504 H 4 2 1 1.063744365796 119.37703175 179.99914509 H 5 4 2 1.080496846739 116.74686693 0.00000000 H 7 6 5 1.071065370835 120.93605164 0.00000000 H 8 7 6 1.082403074841 120.47958671 180.00020968 H 9 8 7 1.080501579348 117.26273025 179.99982102 H 10 9 8 1.084914078978 121.72373476 179.99841503 H 11 10 9 1.078132038528 117.02998187 179.99980625 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.638572952140 0.00000000 0.00000000 O 2 1 0 2.378370318233 117.64349590 0.00000000 C 2 1 3 2.756453144602 121.44896039 180.00035646 C 4 2 1 2.489279366320 120.03651429 0.00000000 C 5 4 2 2.754335454163 123.90070258 179.99948008 C 6 5 4 2.601646574262 123.29514920 0.00000000 C 7 6 5 2.635881501944 122.30772852 179.99936976 C 8 7 6 2.621241075266 117.81698579 0.00000000 C 9 8 7 2.610157056910 121.78421016 0.00000000 C 10 9 8 2.596721625754 117.47063243 0.00000000 H 1 2 3 1.950595563898 120.89734741 35.45038504 H 4 2 1 2.010185527856 119.37703175 179.99914509 H 5 4 2 2.041843128903 116.74686693 0.00000000 H 7 6 5 2.024020222405 120.93605164 0.00000000 H 8 7 6 2.045445377964 120.47958671 180.00020968 H 9 8 7 2.041852072238 117.26273025 179.99982102 H 10 9 8 2.050190488103 121.72373476 179.99841503 H 11 10 9 2.037374289024 117.02998187 179.99980625 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11H basis set group => 3 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 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11H basis set group => 3 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 ************************************************************ * 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 ... 19 Number of basis functions ... 194 Number of shells ... 90 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 ... 627 # of shells in Aux-J ... 205 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3499 Total number of primitive shell pairs ... 15045 Primitive shell pairs kept ... 9078 la=0 lb=0: 1058 shell pairs la=1 lb=0: 1274 shell pairs la=1 lb=1: 409 shell pairs la=2 lb=0: 438 shell pairs la=2 lb=1: 271 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 194 fit in memory :Max Core in MB = 4096.00 MB in use = 7.85 MB left = 4088.15 MB needed = 0.58 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 530.880523518159 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.691e-04 Time for diagonalization ... 0.002 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 ... 91973 Total number of batches ... 1445 Average number of points per batch ... 63 Average number of grid points per atom ... 4841 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 24.2 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 .... 627 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 78 Basis Dimension Dim .... 194 Nuclear Repulsion ENuc .... 530.8805235182 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 = 77.998352327 EX = -64.674608882 EC = -2.592303898 EX+EC = -67.266912780 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: 10.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -496.9767368939957350 0.00e+00 1.39e-02 2.21e-01 2.50e-01 0.700 0.1 Warning: op=0 Small HOMO/LUMO gap ( 0.091) - skipping pre-diagonalization Will do a full diagonalization 2 -497.1077198139554412 -1.31e-01 7.59e-03 9.56e-02 8.14e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -497.1505822772331840 -4.29e-02 2.86e-03 1.32e-02 2.64e-02 0.700 0.1 4 -497.1775535625782823 -2.70e-02 4.64e-03 2.42e-02 9.87e-03 0.000 0.1 5 -497.2383826048038600 -6.08e-02 1.16e-03 5.73e-03 6.55e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -497.2388503701232594 -4.68e-04 5.11e-04 3.01e-03 2.31e-03 0.1 *** Restarting incremental Fock matrix formation *** 7 -497.2388823238926534 -3.20e-05 4.76e-04 5.10e-03 7.24e-04 0.1 8 -497.2388126963297736 6.96e-05 3.45e-04 4.12e-03 2.15e-03 0.1 9 -497.2388924429056942 -7.97e-05 1.72e-04 2.35e-03 2.05e-04 0.1 10 -497.2388867036200963 5.74e-06 1.15e-04 1.65e-03 4.59e-04 0.1 11 -497.2388940100196351 -7.31e-06 3.13e-05 2.36e-04 5.11e-05 0.1 12 -497.2388938334337354 1.77e-07 1.97e-05 1.40e-04 1.31e-04 0.1 13 -497.2388940667295856 -2.33e-07 1.14e-05 9.06e-05 2.10e-05 0.1 14 -497.2388940455444981 2.12e-08 6.87e-06 5.36e-05 2.28e-05 0.1 15 -497.2388940776542086 -3.21e-08 2.44e-06 2.73e-05 3.54e-06 0.1 16 -497.2388940763479468 1.31e-09 1.75e-06 2.08e-05 9.06e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -497.23889407630088 Eh -13530.55819 eV Components: Nuclear Repulsion : 530.88052351815907 Eh 14445.99347 eV Electronic Energy : -1028.11941759445995 Eh -27976.55165 eV One Electron Energy: -1727.47865930705279 Eh -47007.08411 eV Two Electron Energy: 699.35924171259285 Eh 19030.53246 eV Virial components: Potential Energy : -990.09818774597647 Eh -26941.94139 eV Kinetic Energy : 492.85929366967554 Eh 13411.38320 eV Virial Ratio : 2.00888610697389 DFT components: N(Alpha) : 38.999991569956 electrons N(Beta) : 38.999991569956 electrons N(Total) : 77.999983139913 electrons E(X) : -65.715475819902 Eh E(C) : -2.612627055990 Eh E(XC) : -68.328102875892 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.3063e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.0814e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7473e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3089e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.0586e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1731e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.787636 -511.2376 1 2.0000 -18.729275 -509.6495 2 2.0000 -10.013652 -272.4853 3 2.0000 -9.918056 -269.8840 4 2.0000 -9.915335 -269.8100 5 2.0000 -9.910784 -269.6861 6 2.0000 -9.909543 -269.6524 7 2.0000 -9.909520 -269.6517 8 2.0000 -9.908955 -269.6364 9 2.0000 -9.908647 -269.6280 10 2.0000 -9.906987 -269.5828 11 2.0000 -0.959678 -26.1142 12 2.0000 -0.875767 -23.8308 13 2.0000 -0.799286 -21.7497 14 2.0000 -0.741500 -20.1772 15 2.0000 -0.685951 -18.6657 16 2.0000 -0.681421 -18.5424 17 2.0000 -0.593141 -16.1402 18 2.0000 -0.563942 -15.3457 19 2.0000 -0.543531 -14.7902 20 2.0000 -0.522225 -14.2105 21 2.0000 -0.480787 -13.0829 22 2.0000 -0.456711 -12.4277 23 2.0000 -0.420445 -11.4409 24 2.0000 -0.414491 -11.2789 25 2.0000 -0.396057 -10.7773 26 2.0000 -0.387310 -10.5392 27 2.0000 -0.385216 -10.4823 28 2.0000 -0.371042 -10.0966 29 2.0000 -0.356471 -9.7001 30 2.0000 -0.349119 -9.5000 31 2.0000 -0.316335 -8.6079 32 2.0000 -0.312369 -8.5000 33 2.0000 -0.305312 -8.3079 34 2.0000 -0.288100 -7.8396 35 2.0000 -0.258124 -7.0239 36 2.0000 -0.244496 -6.6531 37 2.0000 -0.223508 -6.0820 38 2.0000 -0.205506 -5.5921 39 0.0000 -0.100176 -2.7259 40 0.0000 -0.049721 -1.3530 41 0.0000 -0.024454 -0.6654 42 0.0000 0.007240 0.1970 43 0.0000 0.035108 0.9553 44 0.0000 0.043366 1.1801 45 0.0000 0.052500 1.4286 46 0.0000 0.080453 2.1892 47 0.0000 0.092544 2.5183 48 0.0000 0.110855 3.0165 49 0.0000 0.115861 3.1527 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.246552 1 C : 0.161647 2 O : -0.222434 3 C : -0.024722 4 C : 0.040969 5 C : 0.135898 6 C : -0.035399 7 C : 0.031832 8 C : 0.015187 9 C : 0.044185 10 C : -0.038241 11 H : 0.221277 12 H : 0.004025 13 H : -0.003324 14 H : -0.026654 15 H : -0.010942 16 H : -0.010412 17 H : -0.010520 18 H : -0.025821 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.706592 s : 3.706592 pz : 1.650096 p : 4.530721 px : 1.350947 py : 1.529678 dz2 : 0.001590 d : 0.009239 dxz : 0.001861 dyz : 0.002649 dx2y2 : 0.002063 dxy : 0.001076 1 C s : 3.039654 s : 3.039654 pz : 0.854535 p : 2.684509 px : 0.976298 py : 0.853677 dz2 : 0.013715 d : 0.114190 dxz : 0.016790 dyz : 0.020432 dx2y2 : 0.035488 dxy : 0.027765 2 O s : 3.765205 s : 3.765205 pz : 1.408906 p : 4.442002 px : 1.603499 py : 1.429596 dz2 : 0.002228 d : 0.015227 dxz : 0.002540 dyz : 0.002862 dx2y2 : 0.003153 dxy : 0.004443 3 C s : 3.219950 s : 3.219950 pz : 0.980520 p : 2.774014 px : 0.887000 py : 0.906495 dz2 : 0.003514 d : 0.030758 dxz : 0.005023 dyz : 0.004361 dx2y2 : 0.010223 dxy : 0.007637 4 C s : 3.238683 s : 3.238683 pz : 0.904020 p : 2.686149 px : 0.896436 py : 0.885693 dz2 : 0.003429 d : 0.034198 dxz : 0.007445 dyz : 0.004085 dx2y2 : 0.009616 dxy : 0.009622 5 C s : 2.997371 s : 2.997371 pz : 0.978983 p : 2.824478 px : 0.884201 py : 0.961294 dz2 : 0.005645 d : 0.042253 dxz : 0.007904 dyz : 0.005731 dx2y2 : 0.011703 dxy : 0.011271 6 C s : 3.231370 s : 3.231370 pz : 0.952168 p : 2.770751 px : 0.911365 py : 0.907217 dz2 : 0.003556 d : 0.033279 dxz : 0.007173 dyz : 0.003935 dx2y2 : 0.008387 dxy : 0.010227 7 C s : 3.166522 s : 3.166522 pz : 0.940328 p : 2.768713 px : 0.947532 py : 0.880853 dz2 : 0.003248 d : 0.032933 dxz : 0.006843 dyz : 0.003982 dx2y2 : 0.008875 dxy : 0.009986 8 C s : 3.160048 s : 3.160048 pz : 0.963999 p : 2.790878 px : 0.863973 py : 0.962906 dz2 : 0.005241 d : 0.033888 dxz : 0.004299 dyz : 0.005632 dx2y2 : 0.011019 dxy : 0.007698 9 C s : 3.164368 s : 3.164368 pz : 0.948677 p : 2.757586 px : 0.936964 py : 0.871945 dz2 : 0.003617 d : 0.033861 dxz : 0.007156 dyz : 0.003890 dx2y2 : 0.008961 dxy : 0.010237 10 C s : 3.239814 s : 3.239814 pz : 0.943933 p : 2.764251 px : 0.909965 py : 0.910352 dz2 : 0.003172 d : 0.034177 dxz : 0.007557 dyz : 0.004044 dx2y2 : 0.008839 dxy : 0.010564 11 H s : 0.719649 s : 0.719649 pz : 0.013777 p : 0.059074 px : 0.029186 py : 0.016110 12 H s : 0.971044 s : 0.971044 pz : 0.007774 p : 0.024931 px : 0.005605 py : 0.011552 13 H s : 0.979082 s : 0.979082 pz : 0.006993 p : 0.024242 px : 0.006879 py : 0.010371 14 H s : 1.002366 s : 1.002366 pz : 0.006877 p : 0.024287 px : 0.006791 py : 0.010620 15 H s : 0.987760 s : 0.987760 pz : 0.007180 p : 0.023182 px : 0.006181 py : 0.009821 16 H s : 0.987004 s : 0.987004 pz : 0.004766 p : 0.023408 px : 0.014412 py : 0.004229 17 H s : 0.987358 s : 0.987358 pz : 0.006586 p : 0.023162 px : 0.006302 py : 0.010274 18 H s : 1.002098 s : 1.002098 pz : 0.007267 p : 0.023723 px : 0.006454 py : 0.010001 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.110476 1 C : 0.078803 2 O : -0.190082 3 C : -0.054620 4 C : 0.026466 5 C : -0.040130 6 C : -0.001573 7 C : -0.021339 8 C : -0.012739 9 C : -0.025914 10 C : -0.006026 11 H : 0.138970 12 H : 0.036250 13 H : 0.033810 14 H : 0.025636 15 H : 0.033068 16 H : 0.028356 17 H : 0.034284 18 H : 0.027254 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.459972 s : 3.459972 pz : 1.658185 p : 4.631048 px : 1.418747 py : 1.554116 dz2 : 0.002322 d : 0.019456 dxz : 0.003721 dyz : 0.005356 dx2y2 : 0.004806 dxy : 0.003252 1 C s : 2.870735 s : 2.870735 pz : 0.867576 p : 2.797375 px : 1.021857 py : 0.907943 dz2 : 0.026228 d : 0.253087 dxz : 0.035787 dyz : 0.045928 dx2y2 : 0.081022 dxy : 0.064122 2 O s : 3.587055 s : 3.587055 pz : 1.427653 p : 4.576310 px : 1.649454 py : 1.499203 dz2 : 0.003390 d : 0.026717 dxz : 0.004231 dyz : 0.005289 dx2y2 : 0.004577 dxy : 0.009231 3 C s : 2.864294 s : 2.864294 pz : 1.015391 p : 3.100651 px : 1.027036 py : 1.058224 dz2 : 0.008922 d : 0.089675 dxz : 0.013376 dyz : 0.012229 dx2y2 : 0.031296 dxy : 0.023852 4 C s : 2.861220 s : 2.861220 pz : 0.946283 p : 3.018508 px : 1.035373 py : 1.036851 dz2 : 0.008576 d : 0.093806 dxz : 0.017790 dyz : 0.011207 dx2y2 : 0.028686 dxy : 0.027548 5 C s : 2.833242 s : 2.833242 pz : 1.001020 p : 3.091092 px : 1.036521 py : 1.053551 dz2 : 0.013273 d : 0.115796 dxz : 0.019434 dyz : 0.016172 dx2y2 : 0.034195 dxy : 0.032722 6 C s : 2.850475 s : 2.850475 pz : 0.979760 p : 3.059411 px : 1.058027 py : 1.021624 dz2 : 0.008436 d : 0.091686 dxz : 0.018007 dyz : 0.010605 dx2y2 : 0.025833 dxy : 0.028805 7 C s : 2.858945 s : 2.858945 pz : 0.986597 p : 3.072792 px : 1.059682 py : 1.026513 dz2 : 0.007737 d : 0.089601 dxz : 0.016970 dyz : 0.010457 dx2y2 : 0.026446 dxy : 0.027991 8 C s : 2.857125 s : 2.857125 pz : 0.981395 p : 3.063274 px : 1.042217 py : 1.039662 dz2 : 0.011949 d : 0.092340 dxz : 0.011000 dyz : 0.015920 dx2y2 : 0.030566 dxy : 0.022905 9 C s : 2.853510 s : 2.853510 pz : 0.988739 p : 3.079641 px : 1.066053 py : 1.024848 dz2 : 0.008592 d : 0.092762 dxz : 0.018121 dyz : 0.010452 dx2y2 : 0.026739 dxy : 0.028859 10 C s : 2.850426 s : 2.850426 pz : 0.977628 p : 3.061290 px : 1.064191 py : 1.019470 dz2 : 0.007828 d : 0.094310 dxz : 0.018807 dyz : 0.010596 dx2y2 : 0.026625 dxy : 0.030454 11 H s : 0.712601 s : 0.712601 pz : 0.035533 p : 0.148430 px : 0.075125 py : 0.037772 12 H s : 0.888644 s : 0.888644 pz : 0.023534 p : 0.075107 px : 0.017997 py : 0.033576 13 H s : 0.893471 s : 0.893471 pz : 0.020908 p : 0.072719 px : 0.021156 py : 0.030655 14 H s : 0.901355 s : 0.901355 pz : 0.020377 p : 0.073008 px : 0.020887 py : 0.031744 15 H s : 0.897738 s : 0.897738 pz : 0.021009 p : 0.069194 px : 0.019038 py : 0.029146 16 H s : 0.901919 s : 0.901919 pz : 0.014222 p : 0.069725 px : 0.042452 py : 0.013050 17 H s : 0.897146 s : 0.897146 pz : 0.019215 p : 0.068571 px : 0.019162 py : 0.030193 18 H s : 0.902209 s : 0.902209 pz : 0.021530 p : 0.070538 px : 0.019265 py : 0.029742 ***************************** * 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 8.2466 8.0000 -0.2466 2.1887 2.1887 -0.0000 1 C 5.8384 6.0000 0.1616 4.3028 4.3028 -0.0000 2 O 8.2224 8.0000 -0.2224 2.2529 2.2529 -0.0000 3 C 6.0247 6.0000 -0.0247 3.7390 3.7390 -0.0000 4 C 5.9590 6.0000 0.0410 3.7552 3.7552 -0.0000 5 C 5.8641 6.0000 0.1359 3.7654 3.7654 -0.0000 6 C 6.0354 6.0000 -0.0354 3.8549 3.8549 -0.0000 7 C 5.9682 6.0000 0.0318 3.8323 3.8323 0.0000 8 C 5.9848 6.0000 0.0152 3.8365 3.8365 0.0000 9 C 5.9558 6.0000 0.0442 3.7938 3.7938 -0.0000 10 C 6.0382 6.0000 -0.0382 3.8459 3.8459 -0.0000 11 H 0.7787 1.0000 0.2213 0.9933 0.9933 0.0000 12 H 0.9960 1.0000 0.0040 1.0150 1.0150 -0.0000 13 H 1.0033 1.0000 -0.0033 1.0258 1.0258 -0.0000 14 H 1.0267 1.0000 -0.0267 0.9868 0.9868 0.0000 15 H 1.0109 1.0000 -0.0109 0.9777 0.9777 0.0000 16 H 1.0104 1.0000 -0.0104 0.9784 0.9784 -0.0000 17 H 1.0105 1.0000 -0.0105 0.9778 0.9778 -0.0000 18 H 1.0258 1.0000 -0.0258 0.9859 0.9859 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.1755 B( 0-O , 11-H ) : 0.9061 B( 1-C , 2-O ) : 2.0178 B( 1-C , 3-C ) : 1.0363 B( 3-C , 4-C ) : 1.6687 B( 3-C , 12-H ) : 0.9683 B( 4-C , 5-C ) : 1.0510 B( 4-C , 13-H ) : 0.9760 B( 5-C , 6-C ) : 1.3440 B( 5-C , 10-C ) : 1.3315 B( 6-C , 7-C ) : 1.3944 B( 6-C , 14-H ) : 0.9792 B( 7-C , 8-C ) : 1.3731 B( 7-C , 15-H ) : 0.9817 B( 8-C , 9-C ) : 1.3600 B( 8-C , 16-H ) : 0.9800 B( 9-C , 10-C ) : 1.3804 B( 9-C , 17-H ) : 0.9867 B( 10-C , 18-H ) : 0.9891 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.521 sec Sum of individual times .... 2.394 sec ( 94.9%) SCF preparation .... 0.418 sec ( 16.6%) Fock matrix formation .... 1.744 sec ( 69.2%) Startup .... 0.003 sec ( 0.2% of F) Split-RI-J .... 0.622 sec ( 35.7% of F) XC integration .... 1.162 sec ( 66.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.318 sec ( 27.3% of XC) Density eval. .... 0.182 sec ( 15.6% of XC) XC-Functional eval. .... 0.060 sec ( 5.2% of XC) XC-Potential eval. .... 0.240 sec ( 20.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.025 sec ( 1.0%) Total Energy calculation .... 0.012 sec ( 0.5%) Population analysis .... 0.014 sec ( 0.5%) Orbital Transformation .... 0.019 sec ( 0.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.084 sec ( 3.3%) SOSCF solution .... 0.078 sec ( 3.1%) Finished LeanSCF after 2.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.020032526 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -497.258926602674 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : 0.000254278 0.000115241 0.000088028 2 C : 0.000284317 -0.000054100 -0.000013168 3 O : 0.000213561 -0.000163370 -0.000079712 4 C : 0.000271244 -0.000141403 -0.000059983 5 C : 0.000196522 0.000069788 0.000061096 6 C : -0.000025302 0.000049007 0.000028217 7 C : -0.000136560 -0.000203980 -0.000134031 8 C : -0.000302028 -0.000200769 -0.000144941 9 C : -0.000325244 0.000015916 -0.000015604 10 C : -0.000260810 0.000231448 0.000119718 11 C : -0.000100089 0.000273156 0.000157532 12 H : 0.000057036 0.000021617 0.000006800 13 H : 0.000070769 -0.000076113 -0.000039727 14 H : 0.000074015 0.000050677 0.000038773 15 H : -0.000025804 -0.000112529 -0.000069976 16 H : -0.000072694 -0.000082107 -0.000055310 17 H : -0.000109982 0.000002227 -0.000007153 18 H : -0.000065844 0.000085894 0.000046852 19 H : 0.000002616 0.000119399 0.000072589 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 ... 0.0010409188 RMS gradient ... 0.0001378731 MAX gradient ... 0.0003252443 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.008810779 -0.024219239 0.004728135 2 C : -0.082521369 0.038183142 0.026699046 3 O : 0.031304230 -0.028284305 -0.011424319 4 C : -0.035124598 -0.007489554 -0.011001590 5 C : 0.032683232 -0.017246530 -0.007542952 6 C : -0.018217879 -0.005182561 -0.004372566 7 C : 0.019020233 0.019795614 0.013399250 8 C : -0.016096443 -0.005554873 -0.004509802 9 C : 0.020765821 0.005900664 0.005156858 10 C : 0.004999415 0.001600459 0.001359404 11 C : -0.003856651 -0.024742103 -0.015231743 12 H : 0.037608792 0.035513463 -0.003498495 13 H : -0.000313595 0.023112697 0.012991370 14 H : -0.002397312 -0.013518305 -0.008150585 15 H : -0.012390627 0.015723446 0.008464404 16 H : 0.006077657 0.008053509 0.005337534 17 H : 0.015543577 -0.002978488 -0.000626025 18 H : 0.005391576 -0.007145970 -0.003923003 19 H : -0.011286837 -0.011521065 -0.007854921 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001331382 0.0000928833 -0.0002738747 Norm of the Cartesian gradient ... 0.1494328630 RMS gradient ... 0.0197928662 MAX gradient ... 0.0825213695 ------- TIMINGS ------- Total SCF gradient time .... 0.602 sec Densities .... 0.013 sec ( 2.1%) One electron gradient .... 0.042 sec ( 7.1%) RI-J Coulomb gradient .... 0.142 sec ( 23.6%) XC gradient .... 0.373 sec ( 61.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 Number of internal coordinates .... 85 Current Energy .... -497.258926603 Eh Current gradient norm .... 0.149432863 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 .... 0.956207274 Lowest eigenvalues of augmented Hessian: -0.036494803 0.016084469 0.016183279 0.017858961 0.022868181 Length of the computed step .... 0.306095101 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.015050 iter: 5 x= -0.005297 g= 28.990658 f(x)= 0.246470 iter: 10 x= -0.039951 g= 1.003152 f(x)= 0.000084 The output lambda is .... -0.039951 (13 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0325395687 Transforming coordinates: Iter 0: RMS(Cart)= 0.0600795874 RMS(Int)= 2.5492552023 Iter 5: RMS(Cart)= 0.0000002043 RMS(Int)= 0.0000001605 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0151462773 0.0001000000 NO MAX gradient 0.0570296985 0.0003000000 NO RMS step 0.0325395687 0.0020000000 NO MAX step 0.1116938443 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0572 Max(Angles) 5.68 Max(Dihed) 6.40 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) 1.3963 0.028807 -0.0260 1.3703 2. B(O 2,C 1) 1.2586 0.043078 -0.0241 1.2345 3. B(C 3,C 1) 1.4587 -0.001570 0.0016 1.4602 4. B(C 4,C 3) 1.3173 -0.057030 0.0353 1.3525 5. B(C 5,C 4) 1.4575 -0.009670 0.0097 1.4672 6. B(C 6,C 5) 1.3767 -0.035909 0.0275 1.4042 7. B(C 7,C 6) 1.3948 -0.009194 0.0071 1.4019 8. B(C 8,C 7) 1.3871 -0.020070 0.0153 1.4024 9. B(C 9,C 8) 1.3812 -0.022953 0.0175 1.3988 10. B(C 10,C 9) 1.3741 -0.027040 0.0207 1.3949 11. B(C 10,C 5) 1.3792 -0.033651 0.0264 1.4055 12. B(H 11,O 0) 1.0322 0.047415 -0.0572 0.9750 13. B(H 12,C 3) 1.0637 -0.024258 0.0294 1.0932 14. B(H 13,C 4) 1.0805 -0.015166 0.0194 1.0999 15. B(H 14,C 6) 1.0711 -0.021592 0.0268 1.0979 16. B(H 15,C 7) 1.0824 -0.011394 0.0147 1.0971 17. B(H 16,C 8) 1.0805 -0.015459 0.0198 1.1003 18. B(H 17,C 9) 1.0849 -0.009750 0.0127 1.0976 19. B(H 18,C 10) 1.0781 -0.017629 0.0224 1.1006 20. A(C 1,O 0,H 11) 120.90 0.038260 -5.68 115.22 21. A(O 0,C 1,O 2) 117.64 -0.026418 3.23 120.88 22. A(O 0,C 1,C 3) 121.45 0.036561 -4.57 116.87 23. A(O 2,C 1,C 3) 120.91 -0.010143 1.34 122.25 24. A(C 1,C 3,H 12) 119.38 0.016427 -2.31 117.07 25. A(C 4,C 3,H 12) 120.59 -0.005038 0.82 121.41 26. A(C 1,C 3,C 4) 120.04 -0.011389 1.48 121.52 27. A(C 3,C 4,C 5) 123.90 -0.012521 1.61 125.51 28. A(C 3,C 4,H 13) 116.75 0.001173 -0.04 116.71 29. A(C 5,C 4,H 13) 119.35 0.011348 -1.57 117.78 30. A(C 4,C 5,C 10) 119.84 0.003476 -0.49 119.35 31. A(C 4,C 5,C 6) 123.30 -0.000882 0.05 123.35 32. A(C 6,C 5,C 10) 116.87 -0.002595 0.44 117.30 33. A(C 5,C 6,C 7) 122.31 0.005096 -0.67 121.64 34. A(C 7,C 6,H 14) 116.76 -0.005053 0.70 117.45 35. A(C 5,C 6,H 14) 120.94 -0.000043 -0.03 120.91 36. A(C 8,C 7,H 15) 121.70 0.006094 -0.71 120.99 37. A(C 6,C 7,H 15) 120.48 0.004732 -0.52 119.96 38. A(C 6,C 7,C 8) 117.82 -0.010827 1.23 119.05 39. A(C 9,C 8,H 16) 120.95 0.000665 -0.09 120.87 40. A(C 7,C 8,H 16) 117.26 -0.006377 0.93 118.20 41. A(C 7,C 8,C 9) 121.78 0.005711 -0.85 120.94 42. A(C 10,C 9,H 17) 120.81 0.003149 -0.40 120.41 43. A(C 8,C 9,H 17) 121.72 0.004581 -0.61 121.12 44. A(C 8,C 9,C 10) 117.47 -0.007730 1.00 118.47 45. A(C 9,C 10,H 18) 117.03 -0.008565 1.06 118.09 46. A(C 5,C 10,H 18) 119.22 -0.001779 0.09 119.31 47. A(C 5,C 10,C 9) 123.75 0.010344 -1.15 122.60 48. D(C 3,C 1,O 0,H 11) -144.55 0.006836 -6.40 -150.95 49. D(O 2,C 1,O 0,H 11) 35.45 0.005599 -5.17 30.28 50. D(C 4,C 3,C 1,O 2) 180.00 -0.000147 0.17 180.17 51. D(C 4,C 3,C 1,O 0) -0.00 -0.001424 1.44 1.43 52. D(H 12,C 3,C 1,O 0) 180.00 -0.001412 1.43 181.42 53. D(H 12,C 3,C 1,O 2) -0.00 -0.000134 0.16 0.16 54. D(C 5,C 4,C 3,C 1) 180.00 0.000032 -0.03 179.97 55. D(H 13,C 4,C 3,C 1) -0.00 -0.000110 0.08 0.08 56. D(H 13,C 4,C 3,H 12) 180.00 -0.000123 0.09 180.09 57. D(C 5,C 4,C 3,H 12) -0.00 0.000019 -0.02 -0.02 58. D(C 10,C 5,C 4,H 13) 0.00 0.000053 -0.04 -0.04 59. D(C 6,C 5,C 4,H 13) -180.00 0.000037 -0.02 -180.02 60. D(C 6,C 5,C 4,C 3) 0.00 -0.000109 0.09 0.10 61. D(C 10,C 5,C 4,C 3) -180.00 -0.000093 0.08 -179.92 62. D(C 7,C 6,C 5,C 4) 180.00 -0.000014 0.01 180.01 63. D(H 14,C 6,C 5,C 10) 180.00 -0.000042 0.04 180.04 64. D(H 14,C 6,C 5,C 4) -0.00 -0.000026 0.02 0.02 65. D(C 7,C 6,C 5,C 10) -0.00 -0.000029 0.03 0.02 66. D(H 15,C 7,C 6,H 14) 0.00 0.000017 -0.01 -0.01 67. D(H 15,C 7,C 6,C 5) -180.00 0.000005 -0.00 -180.00 68. D(C 8,C 7,C 6,H 14) -180.00 0.000047 -0.04 -180.04 69. D(C 8,C 7,C 6,C 5) 0.00 0.000035 -0.03 -0.03 70. D(H 16,C 8,C 7,H 15) -0.00 0.000003 -0.00 -0.00 71. D(H 16,C 8,C 7,C 6) 180.00 -0.000029 0.02 180.02 72. D(C 9,C 8,C 7,H 15) 180.00 0.000015 -0.01 179.99 73. D(C 9,C 8,C 7,C 6) -0.00 -0.000016 0.01 0.01 74. D(H 17,C 9,C 8,H 16) -0.00 0.000001 -0.00 -0.00 75. D(H 17,C 9,C 8,C 7) 180.00 -0.000012 0.01 180.01 76. D(C 10,C 9,C 8,H 16) -180.00 0.000006 -0.01 -180.01 77. D(C 10,C 9,C 8,C 7) 0.00 -0.000006 0.00 0.01 78. D(C 9,C 10,C 5,C 4) -180.00 -0.000010 0.01 -179.99 79. D(H 18,C 10,C 9,H 17) 0.00 0.000002 -0.00 0.00 80. D(H 18,C 10,C 9,C 8) 180.00 -0.000004 0.00 180.00 81. D(C 5,C 10,C 9,H 17) -180.00 0.000018 -0.01 -180.01 82. D(C 5,C 10,C 9,C 8) -0.00 0.000012 -0.01 -0.01 83. D(H 18,C 10,C 5,C 6) -180.00 0.000022 -0.02 -180.02 84. D(H 18,C 10,C 5,C 4) 0.00 0.000006 -0.00 -0.00 85. D(C 9,C 10,C 5,C 6) 0.00 0.000005 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.641 %) Internal coordinates : 0.000 s ( 0.641 %) B/P matrices and projection : 0.001 s (22.499 %) Hessian update/contruction : 0.001 s (35.600 %) Making the step : 0.001 s (29.690 %) Converting the step to Cartesian: 0.000 s ( 2.243 %) Storing new data : 0.000 s ( 0.854 %) Checking convergence : 0.000 s ( 0.570 %) Final printing : 0.000 s ( 7.262 %) Total time : 0.003 s Time for energy+gradient : 5.694 s Time for complete geometry iter : 6.391 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 3.849394 0.393647 0.569196 C 3.372442 -0.675754 -0.142566 O 4.141835 -1.525054 -0.601611 C 1.923939 -0.769481 -0.301737 C 1.094610 0.171444 0.204411 C -0.368595 0.165244 0.095943 C -1.089709 -0.845074 -0.560625 C -2.488874 -0.814898 -0.642974 C -3.182764 0.251697 -0.053522 C -2.498551 1.276012 0.609168 C -1.106444 1.214022 0.671462 H 4.740384 0.697591 0.315374 H 1.538489 -1.634037 -0.848502 H 1.565460 1.009284 0.739373 H -0.573157 -1.692264 -1.030518 H -3.024620 -1.618884 -1.162792 H -4.280639 0.261156 -0.126182 H -3.038657 2.112127 1.071675 H -0.574542 2.023221 1.194426 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 7.274301 0.743885 1.075624 1 C 6.0000 0 12.011 6.372991 -1.276989 -0.269411 2 O 8.0000 0 15.999 7.826933 -2.881934 -1.136880 3 C 6.0000 0 12.011 3.635717 -1.454109 -0.570200 4 C 6.0000 0 12.011 2.068512 0.323982 0.386281 5 C 6.0000 0 12.011 -0.696544 0.312265 0.181306 6 C 6.0000 0 12.011 -2.059252 -1.596958 -1.059427 7 C 6.0000 0 12.011 -4.703291 -1.539934 -1.215045 8 C 6.0000 0 12.011 -6.014552 0.475638 -0.101141 9 C 6.0000 0 12.011 -4.721576 2.411313 1.151161 10 C 6.0000 0 12.011 -2.090876 2.294168 1.268879 11 H 1.0000 0 1.008 8.958028 1.318256 0.595971 12 H 1.0000 0 1.008 2.907323 -3.087883 -1.603437 13 H 1.0000 0 1.008 2.958290 1.907271 1.397213 14 H 1.0000 0 1.008 -1.083109 -3.197915 -1.947396 15 H 1.0000 0 1.008 -5.715704 -3.059248 -2.197358 16 H 1.0000 0 1.008 -8.089235 0.493514 -0.238450 17 H 1.0000 0 1.008 -5.742229 3.991341 2.025173 18 H 1.0000 0 1.008 -1.085726 3.823334 2.257138 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.370294306367 0.00000000 0.00000000 O 2 1 0 1.234503392650 120.87179976 0.00000000 C 2 1 3 1.460233246767 116.87087195 178.75921559 C 4 2 1 1.352520999633 121.52035326 1.43118377 C 5 4 2 1.467232473231 125.51276170 179.96650381 C 6 5 4 1.404218205842 123.34854145 0.09498835 C 7 6 5 1.401911488456 121.63503565 180.01013243 C 8 7 6 1.402340917903 119.04650258 359.97017478 C 9 8 7 1.398759043380 120.93590712 0.00000000 C 10 9 8 1.394877679157 118.47655059 0.00000000 H 1 2 3 0.975023515145 115.22212538 30.28472694 H 4 2 1 1.093151469874 117.06855949 181.42133985 H 5 4 2 1.099936739628 116.70771736 0.08132125 H 7 6 5 1.097887239869 120.91046308 0.00000000 H 8 7 6 1.097099751276 119.96231623 179.99631469 H 9 8 7 1.100317320815 118.19612195 180.02415130 H 10 9 8 1.097595472177 121.11643799 180.00805289 H 11 10 9 1.100552453315 118.09207286 180.00305173 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.589480961905 0.00000000 0.00000000 O 2 1 0 2.332873323505 120.87179976 0.00000000 C 2 1 3 2.759440928037 116.87087195 178.75921559 C 4 2 1 2.555894279684 121.52035326 1.43118377 C 5 4 2 2.772667549202 125.51276170 179.96650381 C 6 5 4 2.653587841308 123.34854145 0.09498835 C 7 6 5 2.649228777179 121.63503565 180.01013243 C 8 7 6 2.650040281229 119.04650258 359.97017478 C 9 8 7 2.643271519333 120.93590712 0.00000000 C 10 9 8 2.635936803926 118.47655059 0.00000000 H 1 2 3 1.842527417757 115.22212538 30.28472694 H 4 2 1 2.065756900956 117.06855949 181.42133985 H 5 4 2 2.078579202535 116.70771736 0.08132125 H 7 6 5 2.074706209279 120.91046308 0.00000000 H 8 7 6 2.073218071504 119.96231623 179.99631469 H 9 8 7 2.079298396750 118.19612195 180.02415130 H 10 9 8 2.074154848247 121.11643799 180.00805289 H 11 10 9 2.079742732780 118.09207286 180.00305173 ************************************************************ * 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 ... 19 Number of basis functions ... 194 Number of shells ... 90 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 ... 627 # of shells in Aux-J ... 205 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3487 Total number of primitive shell pairs ... 15045 Primitive shell pairs kept ... 9047 la=0 lb=0: 1055 shell pairs la=1 lb=0: 1272 shell pairs la=1 lb=1: 405 shell pairs la=2 lb=0: 436 shell pairs la=2 lb=1: 270 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 194 fit in memory :Max Core in MB = 4096.00 MB in use = 8.13 MB left = 4087.87 MB needed = 0.58 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 527.102984570264 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.051e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 92031 Total number of batches ... 1445 Average number of points per batch ... 63 Average number of grid points per atom ... 4844 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 24.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2564743139203074 0.00e+00 2.51e-03 2.41e-02 2.17e-02 0.700 0.1 2 -497.2584402985564793 -1.97e-03 2.06e-03 1.99e-02 1.64e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -497.2597891551702105 -1.35e-03 1.45e-03 1.40e-02 1.18e-02 0.700 0.1 4 -497.2607031574266330 -9.14e-04 3.51e-03 3.49e-02 8.29e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -497.2628573020733711 -2.15e-03 2.35e-04 2.63e-03 1.77e-03 0.1 *** Restarting incremental Fock matrix formation *** 6 -497.2628650526232832 -7.75e-06 3.06e-04 3.67e-03 4.40e-04 0.1 7 -497.2628266466233526 3.84e-05 2.44e-04 3.01e-03 1.61e-03 0.1 8 -497.2628699938079535 -4.33e-05 1.23e-04 1.05e-03 1.51e-04 0.1 9 -497.2628666876532861 3.31e-06 8.52e-05 8.16e-04 4.16e-04 0.1 10 -497.2628706525217694 -3.96e-06 5.03e-05 5.73e-04 8.61e-05 0.1 11 -497.2628700695725001 5.83e-07 3.51e-05 3.63e-04 1.65e-04 0.1 12 -497.2628708463391831 -7.77e-07 6.37e-06 5.76e-05 8.44e-06 0.1 13 -497.2628708344882398 1.19e-08 4.20e-06 3.97e-05 1.73e-05 0.1 14 -497.2628708485428888 -1.41e-08 1.32e-06 1.15e-05 1.58e-06 0.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -497.26287084870978 Eh -13531.21063 eV Components: Nuclear Repulsion : 527.10298457026352 Eh 14343.20140 eV Electronic Energy : -1024.36585541897330 Eh -27874.41203 eV One Electron Energy: -1719.92156110182168 Eh -46801.44502 eV Two Electron Energy: 695.55570568284838 Eh 18927.03298 eV Virial components: Potential Energy : -989.74019902128680 Eh -26932.20002 eV Kinetic Energy : 492.47732817257707 Eh 13400.98939 eV Virial Ratio : 2.00971728524822 DFT components: N(Alpha) : 38.999998996303 electrons N(Beta) : 38.999998996303 electrons N(Total) : 77.999997992607 electrons E(X) : -65.631368373120 Eh E(C) : -2.607648352373 Eh E(XC) : -68.239016725493 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.4055e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1474e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3169e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7718e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5812e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2174e-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: 11.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019808370 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -497.282679218773 ------------------------- -------------------- ************************************************************ * 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 : 0.000234794 0.000112738 0.000094626 2 C : 0.000276397 -0.000052169 -0.000015320 3 O : 0.000212724 -0.000154425 -0.000077495 4 C : 0.000276207 -0.000137239 -0.000059849 5 C : 0.000193561 0.000072034 0.000059258 6 C : -0.000025089 0.000049840 0.000028152 7 C : -0.000138631 -0.000217857 -0.000140450 8 C : -0.000294046 -0.000204644 -0.000143781 9 C : -0.000329079 0.000014506 -0.000014983 10 C : -0.000257482 0.000232472 0.000120702 11 C : -0.000088108 0.000281851 0.000162432 12 H : 0.000064661 0.000018223 0.000002158 13 H : 0.000069397 -0.000077900 -0.000041291 14 H : 0.000071466 0.000051227 0.000037853 15 H : -0.000026924 -0.000113065 -0.000069460 16 H : -0.000070230 -0.000080825 -0.000053469 17 H : -0.000109061 0.000002509 -0.000006307 18 H : -0.000064334 0.000084814 0.000046200 19 H : 0.000003775 0.000117911 0.000071025 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 ... 0.0010372899 RMS gradient ... 0.0001373924 MAX gradient ... 0.0003290791 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.023911075 -0.013808324 -0.003979755 2 C : -0.038223383 0.021377927 0.010621283 3 O : 0.010140812 -0.011760457 -0.001190703 4 C : 0.001018790 -0.009726936 -0.008814122 5 C : 0.009989274 -0.000160035 0.001153937 6 C : -0.006251516 -0.002896096 -0.002190625 7 C : 0.007368675 0.011486269 0.007376052 8 C : -0.009553134 -0.004618527 -0.003409472 9 C : 0.011909610 0.002829465 0.002539031 10 C : -0.000652405 0.004315459 0.002557678 11 C : -0.001984592 -0.012690055 -0.007732905 12 H : -0.003277174 0.014551712 0.003297836 13 H : -0.003684045 0.004628026 0.001912390 14 H : 0.001650918 -0.002212867 -0.001098605 15 H : -0.003131129 0.000589781 0.000073057 16 H : 0.001327374 0.000908442 0.000640766 17 H : 0.001068203 -0.002073517 -0.001176509 18 H : 0.000994882 -0.000826803 -0.000433743 19 H : -0.002622232 0.000086536 -0.000145592 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000339129 0.0000115813 -0.0001500759 Norm of the Cartesian gradient ... 0.0667796173 RMS gradient ... 0.0088451764 MAX gradient ... 0.0382233830 ------- TIMINGS ------- Total SCF gradient time .... 0.899 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.033 sec ( 3.7%) RI-J Coulomb gradient .... 0.224 sec ( 24.9%) XC gradient .... 0.613 sec ( 68.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 Number of internal coordinates .... 85 Current Energy .... -497.282679219 Eh Current gradient norm .... 0.066779617 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 .... 0.928132537 Lowest eigenvalues of augmented Hessian: -0.010650098 0.016086545 0.016183394 0.017919276 0.024871582 Length of the computed step .... 0.401074083 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.015047 iter: 5 x= -0.006416 g= 38.986493 f(x)= 0.303534 iter: 10 x= -0.023342 g= 3.343699 f(x)= 0.000003 The output lambda is .... -0.023342 (12 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0325395687 Transforming coordinates: Iter 0: RMS(Cart)= 0.0422464529 RMS(Int)= 1.1807173397 Iter 5: RMS(Cart)= 0.0000026629 RMS(Int)= 0.0000021029 done Storing new coordinates .... done The predicted energy change is .... -0.005616692 Previously predicted energy change .... -0.019886547 Actually observed energy change .... -0.023752616 Ratio of predicted to observed change .... 1.194406267 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0237526161 0.0000050000 NO RMS gradient 0.0049949438 0.0001000000 NO MAX gradient 0.0237049734 0.0003000000 NO RMS step 0.0325395687 0.0020000000 NO MAX step 0.1914600189 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0138 Max(Angles) 5.40 Max(Dihed) 10.97 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) 1.3703 0.007411 -0.0115 1.3588 2. B(O 2,C 1) 1.2345 0.014853 -0.0138 1.2207 3. B(C 3,C 1) 1.4602 -0.005769 0.0084 1.4686 4. B(C 4,C 3) 1.3525 -0.010559 0.0123 1.3648 5. B(C 5,C 4) 1.4672 0.001676 -0.0017 1.4656 6. B(C 6,C 5) 1.4042 -0.009420 0.0125 1.4167 7. B(C 7,C 6) 1.4019 0.000845 -0.0005 1.4014 8. B(C 8,C 7) 1.4023 -0.004276 0.0058 1.4081 9. B(C 9,C 8) 1.3988 -0.004474 0.0062 1.4050 10. B(C 10,C 9) 1.3949 -0.005796 0.0080 1.4029 11. B(C 10,C 5) 1.4056 -0.008124 0.0112 1.4168 12. B(H 11,O 0) 0.9750 0.000684 -0.0051 0.9700 13. B(H 12,C 3) 1.0932 -0.003319 0.0077 1.1009 14. B(H 13,C 4) 1.0999 -0.001513 0.0040 1.1040 15. B(H 14,C 6) 1.0979 -0.001959 0.0053 1.1032 16. B(H 15,C 7) 1.0971 -0.001617 0.0039 1.1010 17. B(H 16,C 8) 1.1003 -0.001006 0.0031 1.1035 18. B(H 17,C 9) 1.0976 -0.001303 0.0032 1.1008 19. B(H 18,C 10) 1.1006 -0.001274 0.0038 1.1043 20. A(C 1,O 0,H 11) 115.22 0.023705 -5.40 109.82 21. A(O 0,C 1,O 2) 120.87 -0.009834 1.95 122.82 22. A(O 0,C 1,C 3) 116.87 0.016021 -3.18 113.69 23. A(O 2,C 1,C 3) 122.25 -0.006193 1.22 123.47 24. A(C 1,C 3,H 12) 117.07 0.009252 -2.00 115.07 25. A(C 4,C 3,H 12) 121.41 -0.001554 0.48 121.89 26. A(C 1,C 3,C 4) 121.52 -0.007698 1.52 123.04 27. A(C 3,C 4,C 5) 125.51 -0.005611 1.14 126.66 28. A(C 3,C 4,H 13) 116.71 0.000151 0.05 116.75 29. A(C 5,C 4,H 13) 117.78 0.005461 -1.19 116.59 30. A(C 4,C 5,C 10) 119.35 0.001929 -0.40 118.95 31. A(C 4,C 5,C 6) 123.35 0.000280 -0.07 123.28 32. A(C 6,C 5,C 10) 117.31 -0.002208 0.47 117.78 33. A(C 5,C 6,C 7) 121.64 0.002942 -0.58 121.05 34. A(C 7,C 6,H 14) 117.45 -0.004077 0.85 118.31 35. A(C 5,C 6,H 14) 120.91 0.001135 -0.27 120.64 36. A(C 8,C 7,H 15) 120.99 0.003166 -0.61 120.38 37. A(C 6,C 7,H 15) 119.96 0.001883 -0.33 119.63 38. A(C 6,C 7,C 8) 119.05 -0.005050 0.94 119.99 39. A(C 9,C 8,H 16) 120.87 0.000657 -0.16 120.71 40. A(C 7,C 8,H 16) 118.20 -0.004360 0.95 119.14 41. A(C 7,C 8,C 9) 120.94 0.003702 -0.79 120.15 42. A(C 10,C 9,H 17) 120.41 0.001814 -0.35 120.06 43. A(C 8,C 9,H 17) 121.12 0.002656 -0.54 120.58 44. A(C 8,C 9,C 10) 118.48 -0.004470 0.88 119.36 45. A(C 9,C 10,H 18) 118.09 -0.004933 0.99 119.08 46. A(C 5,C 10,H 18) 119.31 -0.000151 -0.06 119.25 47. A(C 5,C 10,C 9) 122.60 0.005084 -0.93 121.67 48. D(C 3,C 1,O 0,H 11) -150.96 0.006642 -9.77 -160.72 49. D(O 2,C 1,O 0,H 11) 30.28 0.007047 -10.97 19.31 50. D(C 4,C 3,C 1,O 2) -179.83 -0.000831 1.56 -178.27 51. D(C 4,C 3,C 1,O 0) 1.43 -0.000377 0.31 1.74 52. D(H 12,C 3,C 1,O 0) -178.58 -0.000349 0.27 -178.31 53. D(H 12,C 3,C 1,O 2) 0.16 -0.000803 1.52 1.68 54. D(C 5,C 4,C 3,C 1) 179.97 -0.000043 0.05 180.01 55. D(H 13,C 4,C 3,C 1) 0.08 -0.000085 0.08 0.16 56. D(H 13,C 4,C 3,H 12) -179.91 -0.000116 0.12 -179.79 57. D(C 5,C 4,C 3,H 12) -0.02 -0.000074 0.09 0.06 58. D(C 10,C 5,C 4,H 13) -0.04 -0.000014 0.04 0.00 59. D(C 6,C 5,C 4,H 13) 179.98 -0.000019 0.05 180.02 60. D(C 6,C 5,C 4,C 3) 0.09 -0.000055 0.08 0.17 61. D(C 10,C 5,C 4,C 3) -179.92 -0.000050 0.07 -179.85 62. D(C 7,C 6,C 5,C 4) -179.99 -0.000012 0.02 -179.97 63. D(H 14,C 6,C 5,C 10) -179.96 -0.000026 0.03 -179.93 64. D(H 14,C 6,C 5,C 4) 0.02 -0.000021 0.03 0.05 65. D(C 7,C 6,C 5,C 10) 0.02 -0.000018 0.02 0.05 66. D(H 15,C 7,C 6,H 14) -0.01 0.000012 -0.01 -0.03 67. D(H 15,C 7,C 6,C 5) 180.00 0.000003 -0.00 179.99 68. D(C 8,C 7,C 6,H 14) 179.96 0.000024 -0.03 179.93 69. D(C 8,C 7,C 6,C 5) -0.03 0.000016 -0.02 -0.05 70. D(H 16,C 8,C 7,H 15) -0.00 0.000000 -0.00 -0.00 71. D(H 16,C 8,C 7,C 6) -179.98 -0.000012 0.01 -179.96 72. D(C 9,C 8,C 7,H 15) 179.99 0.000007 -0.01 179.98 73. D(C 9,C 8,C 7,C 6) 0.01 -0.000005 0.00 0.02 74. D(H 17,C 9,C 8,H 16) -0.00 -0.000001 0.00 -0.00 75. D(H 17,C 9,C 8,C 7) -179.99 -0.000008 0.01 -179.98 76. D(C 10,C 9,C 8,H 16) 180.00 0.000003 -0.00 179.99 77. D(C 10,C 9,C 8,C 7) 0.01 -0.000004 0.00 0.01 78. D(C 9,C 10,C 5,C 4) -179.99 0.000006 -0.01 -180.00 79. D(H 18,C 10,C 9,H 17) 0.00 0.000002 -0.00 -0.00 80. D(H 18,C 10,C 9,C 8) -180.00 -0.000002 0.00 -180.00 81. D(C 5,C 10,C 9,H 17) 179.99 0.000004 -0.00 179.98 82. D(C 5,C 10,C 9,C 8) -0.01 -0.000000 0.00 -0.01 83. D(H 18,C 10,C 5,C 6) 179.98 0.000012 -0.01 179.97 84. D(H 18,C 10,C 5,C 4) -0.00 0.000007 -0.01 -0.01 85. D(C 9,C 10,C 5,C 6) -0.00 0.000011 -0.01 -0.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.864 %) Internal coordinates : 0.000 s ( 1.138 %) B/P matrices and projection : 0.003 s (67.622 %) Hessian update/contruction : 0.000 s ( 7.205 %) Making the step : 0.001 s (17.063 %) Converting the step to Cartesian: 0.000 s ( 1.222 %) Storing new data : 0.000 s ( 0.400 %) Checking convergence : 0.000 s ( 0.442 %) Final printing : 0.000 s ( 3.981 %) Total time : 0.005 s Time for energy+gradient : 5.588 s Time for complete geometry iter : 6.211 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 3.816527 0.411025 0.558241 C 3.405996 -0.669079 -0.156725 O 4.182278 -1.485277 -0.627194 C 1.947783 -0.758087 -0.306646 C 1.089687 0.177715 0.193940 C -0.372261 0.168093 0.091378 C -1.098899 -0.856898 -0.563139 C -2.497956 -0.818827 -0.633976 C -3.203496 0.249686 -0.048121 C -2.508004 1.279298 0.607754 C -1.107387 1.230989 0.671965 H 4.751850 0.590790 0.374659 H 1.588536 -1.640927 -0.857540 H 1.541873 1.030871 0.729122 H -0.574358 -1.707360 -1.030591 H -3.039172 -1.627863 -1.148597 H -4.305005 0.265313 -0.111682 H -3.052501 2.117831 1.068443 H -0.565490 2.042707 1.188707 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 7.212191 0.776724 1.054923 1 C 6.0000 0 12.011 6.436400 -1.264376 -0.296167 2 O 8.0000 0 15.999 7.903361 -2.806768 -1.185225 3 C 6.0000 0 12.011 3.680776 -1.432576 -0.579477 4 C 6.0000 0 12.011 2.059209 0.335833 0.366494 5 C 6.0000 0 12.011 -0.703471 0.317649 0.172680 6 C 6.0000 0 12.011 -2.076619 -1.619302 -1.064179 7 C 6.0000 0 12.011 -4.720454 -1.547359 -1.198041 8 C 6.0000 0 12.011 -6.053729 0.471837 -0.090935 9 C 6.0000 0 12.011 -4.739441 2.417524 1.148489 10 C 6.0000 0 12.011 -2.092658 2.326232 1.269830 11 H 1.0000 0 1.008 8.979696 1.116432 0.708003 12 H 1.0000 0 1.008 3.001898 -3.100904 -1.620515 13 H 1.0000 0 1.008 2.913718 1.948064 1.377841 14 H 1.0000 0 1.008 -1.085380 -3.226443 -1.947534 15 H 1.0000 0 1.008 -5.743203 -3.076214 -2.170533 16 H 1.0000 0 1.008 -8.135280 0.501369 -0.211048 17 H 1.0000 0 1.008 -5.768391 4.002121 2.019066 18 H 1.0000 0 1.008 -1.068620 3.860157 2.246330 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.358799673923 0.00000000 0.00000000 O 2 1 0 1.220711081752 122.82992396 0.00000000 C 2 1 3 1.468599508765 113.69585811 179.98167260 C 4 2 1 1.364785842885 123.04473375 1.74227692 C 5 4 2 1.465572421304 126.65643153 180.01278652 C 6 5 4 1.416687165484 123.27974035 0.17248652 C 7 6 5 1.401366355499 121.04871302 180.02693895 C 8 7 6 1.408094929687 119.98793274 359.95313886 C 9 8 7 1.404985036557 120.15160284 0.00000000 C 10 9 8 1.402920601615 119.36262652 0.00000000 H 1 2 3 0.969972979294 109.82003353 19.30442061 H 4 2 1 1.100885991507 115.06867038 181.69384623 H 5 4 2 1.103977919186 116.75467406 0.16032436 H 7 6 5 1.103150017090 120.64173612 0.04744500 H 8 7 6 1.101038966611 119.63044494 179.99177964 H 9 8 7 1.103452174440 119.14083726 180.03620588 H 10 9 8 1.100839923879 120.57891254 180.01659655 H 11 10 9 1.104337170691 119.07796787 180.00471673 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.567759254576 0.00000000 0.00000000 O 2 1 0 2.306809633153 122.82992396 0.00000000 C 2 1 3 2.775250871978 113.69585811 179.98167260 C 4 2 1 2.579071474506 123.04473375 1.74227692 C 5 4 2 2.769530505692 126.65643153 180.01278652 C 6 5 4 2.677150760206 123.27974035 0.17248652 C 7 6 5 2.648198625185 121.04871302 180.02693895 C 8 7 6 2.660913787672 119.98793274 359.95313886 C 9 8 7 2.655036941350 120.15160284 0.00000000 C 10 9 8 2.651135724689 119.36262652 0.00000000 H 1 2 3 1.832983288168 109.82003353 19.30442061 H 4 2 1 2.080373028619 115.06867038 181.69384623 H 5 4 2 2.086215925158 116.75467406 0.16032436 H 7 6 5 2.084651416931 120.64173612 0.04744500 H 8 7 6 2.080662109671 119.63044494 179.99177964 H 9 8 7 2.085222411571 119.14083726 180.03620588 H 10 9 8 2.080285973419 120.57891254 180.01659655 H 11 10 9 2.086894812116 119.07796787 180.00471673 ************************************************************ * 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 ... 19 Number of basis functions ... 194 Number of shells ... 90 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 ... 627 # of shells in Aux-J ... 205 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3478 Total number of primitive shell pairs ... 15045 Primitive shell pairs kept ... 9020 la=0 lb=0: 1051 shell pairs la=1 lb=0: 1270 shell pairs la=1 lb=1: 404 shell pairs la=2 lb=0: 436 shell pairs la=2 lb=1: 268 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 194 fit in memory :Max Core in MB = 4096.00 MB in use = 8.12 MB left = 4087.88 MB needed = 0.58 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.892882199736 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.202e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 92049 Total number of batches ... 1448 Average number of points per batch ... 63 Average number of grid points per atom ... 4845 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: 24.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2641915947713187 0.00e+00 1.37e-03 1.40e-02 3.37e-02 0.700 0.1 2 -497.2656640601173876 -1.47e-03 1.17e-03 1.23e-02 2.46e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -497.2667328656751806 -1.07e-03 8.42e-04 8.95e-03 1.70e-02 0.700 0.1 4 -497.2674638894980035 -7.31e-04 2.03e-03 2.12e-02 1.19e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -497.2692143107794891 -1.75e-03 1.42e-04 1.81e-03 9.71e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -497.2692165534515425 -2.24e-06 1.97e-04 2.13e-03 3.22e-04 0.1 7 -497.2692015507409451 1.50e-05 1.55e-04 1.86e-03 1.09e-03 0.1 8 -497.2692189232038800 -1.74e-05 9.70e-05 8.82e-04 1.17e-04 0.1 9 -497.2692173069249293 1.62e-06 6.56e-05 5.39e-04 2.78e-04 0.1 10 -497.2692193887344274 -2.08e-06 4.04e-05 4.60e-04 8.45e-05 0.1 11 -497.2692188804699072 5.08e-07 2.93e-05 3.35e-04 1.56e-04 0.1 12 -497.2692195045955259 -6.24e-07 5.11e-06 3.55e-05 6.57e-06 0.1 13 -497.2692194981360672 6.46e-09 3.43e-06 2.29e-05 1.51e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -497.26921950653593 Eh -13531.38339 eV Components: Nuclear Repulsion : 525.89288219973582 Eh 14310.27284 eV Electronic Energy : -1023.16210170627176 Eh -27841.65623 eV One Electron Energy: -1717.46585285213746 Eh -46734.62180 eV Two Electron Energy: 694.30375114586570 Eh 18892.96557 eV Virial components: Potential Energy : -989.65653105703313 Eh -26929.92330 eV Kinetic Energy : 492.38731155049715 Eh 13398.53992 eV Virial Ratio : 2.00991477205346 DFT components: N(Alpha) : 39.000002904499 electrons N(Beta) : 39.000002904499 electrons N(Total) : 78.000005808998 electrons E(X) : -65.607190464579 Eh E(C) : -2.606168438021 Eh E(XC) : -68.213358902600 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.4595e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2930e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.4293e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.7065e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5117e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.1331e-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: 11.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019725724 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -497.288945230748 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : 0.000230127 0.000114231 0.000094023 2 C : 0.000273995 -0.000051425 -0.000015358 3 O : 0.000213227 -0.000147563 -0.000078009 4 C : 0.000278946 -0.000133386 -0.000058903 5 C : 0.000191963 0.000073327 0.000058100 6 C : -0.000025253 0.000049509 0.000027676 7 C : -0.000139181 -0.000224329 -0.000141801 8 C : -0.000290700 -0.000206972 -0.000141867 9 C : -0.000331092 0.000013262 -0.000014220 10 C : -0.000257220 0.000232028 0.000120200 11 C : -0.000082380 0.000284916 0.000163125 12 H : 0.000062508 0.000011533 0.000002522 13 H : 0.000069614 -0.000078059 -0.000041707 14 H : 0.000070001 0.000052308 0.000037158 15 H : -0.000026832 -0.000113507 -0.000068675 16 H : -0.000069259 -0.000080636 -0.000052352 17 H : -0.000108746 0.000002669 -0.000005649 18 H : -0.000064127 0.000084432 0.000045727 19 H : 0.000004409 0.000117661 0.000070009 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 ... 0.0010358633 RMS gradient ... 0.0001372034 MAX gradient ... 0.0003310915 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.011814266 -0.011462021 -0.002809701 2 C : -0.005398186 0.006668125 0.003375480 3 O : -0.002620717 -0.000739325 0.002815761 4 C : 0.009028531 -0.005600939 -0.005887068 5 C : -0.000967864 0.004807493 0.003179859 6 C : -0.000020323 -0.001364975 -0.000716025 7 C : 0.002521121 0.003516930 0.002220935 8 C : -0.003998434 -0.002804436 -0.001935459 9 C : 0.003357272 0.001068743 0.000856760 10 C : -0.002112746 0.003563533 0.001960949 11 C : 0.000555979 -0.003353123 -0.001926595 12 H : -0.008973277 0.007043118 0.000180400 13 H : -0.002097422 -0.000044815 -0.000443855 14 H : 0.001442005 0.000352037 0.000277524 15 H : -0.000761547 -0.002146321 -0.001330621 16 H : 0.000133562 -0.000604600 -0.000345783 17 H : -0.001548965 -0.001158959 -0.000787136 18 H : -0.000070355 0.000445926 0.000254522 19 H : -0.000282899 0.001813610 0.001060053 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000183369 -0.0000680799 -0.0000548873 Norm of the Cartesian gradient ... 0.0285930932 RMS gradient ... 0.0037872477 MAX gradient ... 0.0118142659 ------- TIMINGS ------- Total SCF gradient time .... 0.644 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.032 sec ( 5.0%) RI-J Coulomb gradient .... 0.147 sec ( 22.8%) XC gradient .... 0.424 sec ( 65.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 Number of internal coordinates .... 85 Current Energy .... -497.288945231 Eh Current gradient norm .... 0.028593093 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 .... 0.927559721 Lowest eigenvalues of augmented Hessian: -0.004458762 0.016082789 0.016183334 0.018091707 0.021465840 Length of the computed step .... 0.402858096 The final length of the internal step .... 0.402858096 Converting the step to Cartesian space: Initial RMS(Int)= 0.0436960956 Transforming coordinates: Iter 0: RMS(Cart)= 0.0671183576 RMS(Int)= 1.1809178249 Iter 5: RMS(Cart)= 0.0000375201 RMS(Int)= 0.0000282133 Iter 10: RMS(Cart)= 0.0000000526 RMS(Int)= 0.0000000424 done Storing new coordinates .... done The predicted energy change is .... -0.002591198 Previously predicted energy change .... -0.005616692 Actually observed energy change .... -0.006266012 Ratio of predicted to observed change .... 1.115605429 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0062660120 0.0000050000 NO RMS gradient 0.0021856266 0.0001000000 NO MAX gradient 0.0106874662 0.0003000000 NO RMS step 0.0436960956 0.0020000000 NO MAX step 0.2913141211 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0090 Max(Angles) 3.95 Max(Dihed) 16.69 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) 1.3588 -0.004037 0.0012 1.3600 2. B(O 2,C 1) 1.2207 -0.002258 -0.0029 1.2178 3. B(C 3,C 1) 1.4686 -0.004686 0.0090 1.4776 4. B(C 4,C 3) 1.3648 0.004953 0.0009 1.3657 5. B(C 5,C 4) 1.4656 0.002277 -0.0029 1.4626 6. B(C 6,C 5) 1.4167 0.000603 0.0041 1.4208 7. B(C 7,C 6) 1.4014 0.002448 -0.0025 1.3989 8. B(C 8,C 7) 1.4081 0.001159 0.0010 1.4091 9. B(C 9,C 8) 1.4050 0.001730 0.0007 1.4057 10. B(C 10,C 9) 1.4029 0.001819 0.0013 1.4042 11. B(C 10,C 5) 1.4168 0.001308 0.0030 1.4197 12. B(H 11,O 0) 0.9700 -0.007381 0.0079 0.9779 13. B(H 12,C 3) 1.1009 0.000942 0.0022 1.1031 14. B(H 13,C 4) 1.1040 0.000997 0.0005 1.1044 15. B(H 14,C 6) 1.1032 0.001856 -0.0003 1.1029 16. B(H 15,C 7) 1.1010 0.000540 0.0009 1.1020 17. B(H 16,C 8) 1.1035 0.001575 -0.0008 1.1026 18. B(H 17,C 9) 1.1008 0.000481 0.0007 1.1016 19. B(H 18,C 10) 1.1043 0.001690 -0.0007 1.1036 20. A(C 1,O 0,H 11) 109.82 0.010687 -3.95 105.87 21. A(O 0,C 1,O 2) 122.83 0.001178 0.42 123.25 22. A(O 0,C 1,C 3) 113.70 0.000723 -1.10 112.59 23. A(O 2,C 1,C 3) 123.47 -0.001901 0.69 124.17 24. A(C 1,C 3,H 12) 115.07 0.003876 -1.40 113.67 25. A(C 4,C 3,H 12) 121.89 -0.000100 0.24 122.12 26. A(C 1,C 3,C 4) 123.04 -0.003775 1.16 124.21 27. A(C 3,C 4,C 5) 126.66 -0.001402 0.63 127.29 28. A(C 3,C 4,H 13) 116.75 -0.000482 0.14 116.89 29. A(C 5,C 4,H 13) 116.59 0.001884 -0.77 115.82 30. A(C 4,C 5,C 10) 118.95 0.000585 -0.23 118.72 31. A(C 4,C 5,C 6) 123.28 0.000454 -0.10 123.18 32. A(C 6,C 5,C 10) 117.77 -0.001038 0.33 118.10 33. A(C 5,C 6,C 7) 121.05 0.001082 -0.37 120.68 34. A(C 7,C 6,H 14) 118.31 -0.002494 0.76 119.07 35. A(C 5,C 6,H 14) 120.64 0.001412 -0.39 120.25 36. A(C 8,C 7,H 15) 120.38 0.001141 -0.41 119.97 37. A(C 6,C 7,H 15) 119.63 0.000185 -0.13 119.50 38. A(C 6,C 7,C 8) 119.99 -0.001326 0.54 120.53 39. A(C 9,C 8,H 16) 120.71 0.000668 -0.21 120.50 40. A(C 7,C 8,H 16) 119.14 -0.002192 0.73 119.87 41. A(C 7,C 8,C 9) 120.15 0.001524 -0.52 119.63 42. A(C 10,C 9,H 17) 120.06 0.000712 -0.23 119.83 43. A(C 8,C 9,H 17) 120.58 0.001113 -0.37 120.21 44. A(C 8,C 9,C 10) 119.36 -0.001825 0.60 119.96 45. A(C 9,C 10,H 18) 119.08 -0.002126 0.72 119.80 46. A(C 5,C 10,H 18) 119.25 0.000543 -0.15 119.10 47. A(C 5,C 10,C 9) 121.67 0.001583 -0.57 121.10 48. D(C 3,C 1,O 0,H 11) -160.71 0.005768 -16.69 -177.40 49. D(O 2,C 1,O 0,H 11) 19.30 0.005366 -14.73 4.57 50. D(C 4,C 3,C 1,O 2) -178.28 -0.000195 0.21 -178.06 51. D(C 4,C 3,C 1,O 0) 1.74 -0.000601 2.26 4.00 52. D(H 12,C 3,C 1,O 0) -178.31 -0.000478 1.97 -176.33 53. D(H 12,C 3,C 1,O 2) 1.68 -0.000072 -0.07 1.60 54. D(C 5,C 4,C 3,C 1) -179.99 0.000103 -0.21 -180.20 55. D(H 13,C 4,C 3,C 1) 0.16 0.000069 -0.14 0.02 56. D(H 13,C 4,C 3,H 12) -179.79 -0.000064 0.15 -179.63 57. D(C 5,C 4,C 3,H 12) 0.06 -0.000030 0.07 0.14 58. D(C 10,C 5,C 4,H 13) 0.01 -0.000015 0.07 0.07 59. D(C 6,C 5,C 4,H 13) -179.97 -0.000022 0.09 -179.89 60. D(C 6,C 5,C 4,C 3) 0.17 -0.000052 0.17 0.34 61. D(C 10,C 5,C 4,C 3) -179.85 -0.000045 0.14 -179.70 62. D(C 7,C 6,C 5,C 4) -179.97 0.000005 -0.01 -179.99 63. D(H 14,C 6,C 5,C 10) -179.93 -0.000007 0.02 -179.92 64. D(H 14,C 6,C 5,C 4) 0.05 0.000001 -0.00 0.04 65. D(C 7,C 6,C 5,C 10) 0.05 -0.000003 0.01 0.05 66. D(H 15,C 7,C 6,H 14) -0.03 0.000006 -0.01 -0.04 67. D(H 15,C 7,C 6,C 5) 179.99 0.000001 -0.00 179.99 68. D(C 8,C 7,C 6,H 14) 179.93 0.000006 -0.01 179.92 69. D(C 8,C 7,C 6,C 5) -0.05 0.000001 -0.00 -0.05 70. D(H 16,C 8,C 7,H 15) -0.00 -0.000000 -0.00 -0.00 71. D(H 16,C 8,C 7,C 6) -179.96 0.000000 -0.00 -179.97 72. D(C 9,C 8,C 7,H 15) 179.98 0.000001 -0.00 179.98 73. D(C 9,C 8,C 7,C 6) 0.02 0.000002 -0.01 0.01 74. D(H 17,C 9,C 8,H 16) -0.00 -0.000001 0.00 0.00 75. D(H 17,C 9,C 8,C 7) -179.98 -0.000002 0.01 -179.98 76. D(C 10,C 9,C 8,H 16) 179.99 -0.000003 0.01 180.00 77. D(C 10,C 9,C 8,C 7) 0.01 -0.000004 0.01 0.02 78. D(C 9,C 10,C 5,C 4) 180.00 -0.000005 0.02 180.02 79. D(H 18,C 10,C 9,H 17) -0.00 0.000001 -0.00 -0.00 80. D(H 18,C 10,C 9,C 8) -180.00 0.000002 -0.01 -180.00 81. D(C 5,C 10,C 9,H 17) 179.98 0.000000 -0.00 179.98 82. D(C 5,C 10,C 9,C 8) -0.01 0.000002 -0.01 -0.01 83. D(H 18,C 10,C 5,C 6) 179.97 0.000001 -0.00 179.97 84. D(H 18,C 10,C 5,C 4) -0.01 -0.000006 0.02 0.00 85. D(C 9,C 10,C 5,C 6) -0.02 0.000002 -0.00 -0.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.354 %) Internal coordinates : 0.000 s ( 0.432 %) B/P matrices and projection : 0.003 s (63.917 %) Hessian update/contruction : 0.001 s (11.530 %) Making the step : 0.001 s (14.241 %) Converting the step to Cartesian: 0.000 s ( 1.945 %) Storing new data : 0.000 s ( 0.707 %) Checking convergence : 0.000 s ( 0.589 %) Final printing : 0.000 s ( 6.227 %) Total time : 0.005 s Time for energy+gradient : 5.793 s Time for complete geometry iter : 6.406 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 3.816891 0.431949 0.542767 C 3.422109 -0.636760 -0.199965 O 4.200546 -1.445814 -0.671781 C 1.952802 -0.728241 -0.326245 C 1.080412 0.198116 0.169610 C -0.379347 0.177553 0.080224 C -1.104686 -0.863442 -0.559240 C -2.502090 -0.829978 -0.614435 C -3.215972 0.237854 -0.034998 C -2.516069 1.276726 0.602786 C -1.113341 1.246072 0.659117 H 4.794584 0.421738 0.527424 H 1.610118 -1.624002 -0.871289 H 1.517995 1.065085 0.695594 H -0.570360 -1.711365 -1.019524 H -3.045127 -1.647525 -1.115468 H -4.317376 0.252978 -0.084350 H -3.064571 2.115912 1.059249 H -0.566518 2.063143 1.160526 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 7.212879 0.816265 1.025682 1 C 6.0000 0 12.011 6.466848 -1.203302 -0.377880 2 O 8.0000 0 15.999 7.937882 -2.732193 -1.269482 3 C 6.0000 0 12.011 3.690261 -1.376177 -0.616514 4 C 6.0000 0 12.011 2.041683 0.374385 0.320517 5 C 6.0000 0 12.011 -0.716861 0.335526 0.151601 6 C 6.0000 0 12.011 -2.087554 -1.631669 -1.056810 7 C 6.0000 0 12.011 -4.728265 -1.568432 -1.161113 8 C 6.0000 0 12.011 -6.077307 0.449479 -0.066137 9 C 6.0000 0 12.011 -4.754682 2.412663 1.139100 10 C 6.0000 0 12.011 -2.103909 2.354734 1.245551 11 H 1.0000 0 1.008 9.060452 0.796969 0.996687 12 H 1.0000 0 1.008 3.042683 -3.068918 -1.646497 13 H 1.0000 0 1.008 2.868594 2.012720 1.314482 14 H 1.0000 0 1.008 -1.077823 -3.234010 -1.926621 15 H 1.0000 0 1.008 -5.754456 -3.113371 -2.107929 16 H 1.0000 0 1.008 -8.158658 0.478059 -0.159399 17 H 1.0000 0 1.008 -5.791201 3.998494 2.001690 18 H 1.0000 0 1.008 -1.070563 3.898776 2.193076 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.360016236854 0.00000000 0.00000000 O 2 1 0 1.217843784014 123.23477132 0.00000000 C 2 1 3 1.477558148278 112.58065406 177.98089081 C 4 2 1 1.365677432510 124.20813043 3.98355201 C 5 4 2 1.462637643121 127.28737941 179.79332551 C 6 5 4 1.420809777405 123.18283312 0.33816148 C 7 6 5 1.398894286988 120.67706799 180.01268890 C 8 7 6 1.409127443527 120.52913364 359.95011771 C 9 8 7 1.405662731314 119.62890632 0.00000000 C 10 9 8 1.404193490755 119.96461405 0.00000000 H 1 2 3 0.977866838606 105.86976386 4.59448608 H 4 2 1 1.103127755756 113.66667791 183.66017578 H 5 4 2 1.104433323290 116.89089647 0.00000000 H 7 6 5 1.102877717486 120.25197534 0.04327432 H 8 7 6 1.101955362882 119.50246772 179.98715850 H 9 8 7 1.102612269225 119.87084940 180.03408972 H 10 9 8 1.101565118386 120.20607609 180.02248187 H 11 10 9 1.103644832801 119.80284115 179.99922863 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.570058225341 0.00000000 0.00000000 O 2 1 0 2.301391225684 123.23477132 0.00000000 C 2 1 3 2.792180247189 112.58065406 177.98089081 C 4 2 1 2.580756334720 124.20813043 3.98355201 C 5 4 2 2.763984578663 127.28737941 179.79332551 C 6 5 4 2.684941367693 123.18283312 0.33816148 C 7 6 5 2.643527092715 120.67706799 180.01268890 C 8 7 6 2.662864956058 120.52913364 359.95011771 C 9 8 7 2.656317598843 119.62890632 0.00000000 C 10 9 8 2.653541136561 119.96461405 0.00000000 H 1 2 3 1.847900520408 105.86976386 4.59448608 H 4 2 1 2.084609349106 113.66667791 183.66017578 H 5 4 2 2.087076514195 116.89089647 0.00000000 H 7 6 5 2.084136845253 120.25197534 0.04327432 H 8 7 6 2.082393847653 119.50246772 179.98715850 H 9 8 7 2.083635220738 119.87084940 180.03408972 H 10 9 8 2.081656392431 120.20607609 180.02248187 H 11 10 9 2.085586483111 119.80284115 179.99922863 ************************************************************ * 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 ... 19 Number of basis functions ... 194 Number of shells ... 90 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 ... 627 # of shells in Aux-J ... 205 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3474 Total number of primitive shell pairs ... 15045 Primitive shell pairs kept ... 9003 la=0 lb=0: 1049 shell pairs la=1 lb=0: 1269 shell pairs la=1 lb=1: 403 shell pairs la=2 lb=0: 436 shell pairs la=2 lb=1: 268 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 194 fit in memory :Max Core in MB = 4096.00 MB in use = 8.11 MB left = 4087.89 MB needed = 0.58 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.254874277620 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.234e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 92047 Total number of batches ... 1448 Average number of points per batch ... 63 Average number of grid points per atom ... 4845 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 24.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2615770995012099 0.00e+00 1.43e-03 2.36e-02 5.14e-02 0.700 0.1 2 -497.2645104680200348 -2.93e-03 1.25e-03 2.09e-02 3.75e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -497.2666844845703054 -2.17e-03 9.41e-04 1.54e-02 2.59e-02 0.700 0.1 4 -497.2681943052610904 -1.51e-03 2.27e-03 3.66e-02 1.81e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -497.2717459207573256 -3.55e-03 1.74e-04 2.12e-03 1.86e-03 0.1 *** Restarting incremental Fock matrix formation *** 6 -497.2717450698688708 8.51e-07 4.08e-04 5.55e-03 7.21e-04 0.1 7 -497.2716725620527995 7.25e-05 3.24e-04 4.13e-03 2.49e-03 0.1 8 -497.2717529742668603 -8.04e-05 4.91e-05 4.17e-04 8.15e-05 0.1 9 -497.2717522778281136 6.96e-07 3.37e-05 3.12e-04 2.37e-04 0.1 10 -497.2717530941959012 -8.16e-07 1.32e-05 1.33e-04 1.86e-05 0.1 11 -497.2717530756267479 1.86e-08 7.96e-06 8.14e-05 2.73e-05 0.1 12 -497.2717531129745794 -3.73e-08 3.67e-06 2.17e-05 7.15e-06 0.1 13 -497.2717531079139235 5.06e-09 2.37e-06 1.89e-05 1.34e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -497.27175311344104 Eh -13531.45233 eV Components: Nuclear Repulsion : 525.25487427762027 Eh 14292.91177 eV Electronic Energy : -1022.52662739106131 Eh -27824.36409 eV One Electron Energy: -1716.16208368657567 Eh -46699.14444 eV Two Electron Energy: 693.63545629551436 Eh 18874.78034 eV Virial components: Potential Energy : -989.63213581556352 Eh -26929.25947 eV Kinetic Energy : 492.36038270212242 Eh 13397.80714 eV Virial Ratio : 2.00997515353361 DFT components: N(Alpha) : 39.000009352218 electrons N(Beta) : 39.000009352218 electrons N(Total) : 78.000018704436 electrons E(X) : -65.597550383139 Eh E(C) : -2.605543607694 Eh E(XC) : -68.203093990832 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.0607e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8904e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3739e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8567e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3444e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.6644e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019693826 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -497.291446939487 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : 0.000232215 0.000115007 0.000092752 2 C : 0.000274248 -0.000050226 -0.000016214 3 O : 0.000213227 -0.000143191 -0.000079623 4 C : 0.000279362 -0.000128404 -0.000061679 5 C : 0.000190152 0.000077138 0.000053686 6 C : -0.000023942 0.000049742 0.000026843 7 C : -0.000138334 -0.000228537 -0.000139017 8 C : -0.000289474 -0.000210430 -0.000136824 9 C : -0.000332277 0.000010541 -0.000011518 10 C : -0.000258155 0.000230450 0.000119523 11 C : -0.000079828 0.000286663 0.000161245 12 H : 0.000057421 0.000005031 0.000005846 13 H : 0.000070104 -0.000077089 -0.000042214 14 H : 0.000068644 0.000054385 0.000035599 15 H : -0.000026030 -0.000114356 -0.000067071 16 H : -0.000068924 -0.000081533 -0.000050755 17 H : -0.000108800 0.000002185 -0.000004498 18 H : -0.000064464 0.000084313 0.000045345 19 H : 0.000004856 0.000118312 0.000068573 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 ... 0.0010348650 RMS gradient ... 0.0001370712 MAX gradient ... 0.0003322774 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.001531946 -0.004506968 0.000366207 2 C : 0.008735279 0.001358622 -0.004448848 3 O : -0.004666404 0.001038707 0.002910518 4 C : 0.005930894 -0.002533685 -0.000303448 5 C : -0.005286549 0.004077081 0.002365427 6 C : 0.002329545 -0.000172329 -0.000102828 7 C : -0.000206062 -0.000872245 -0.000505248 8 C : 0.000033205 -0.000547994 -0.000375003 9 C : -0.001171668 0.000176780 0.000035686 10 C : -0.001430749 0.001197943 0.000635342 11 C : 0.001289425 0.001410979 0.000887345 12 H : -0.002420007 0.001329533 -0.000433522 13 H : -0.000806327 -0.001555213 -0.000650032 14 H : 0.000604162 0.000751019 0.000294714 15 H : 0.000066843 -0.001864858 -0.001030659 16 H : -0.000205902 -0.000724014 -0.000426120 17 H : -0.001349479 -0.000415535 -0.000300134 18 H : -0.000289511 0.000537597 0.000297252 19 H : 0.000375252 0.001314581 0.000783352 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000523954 -0.0001119948 -0.0000090991 Norm of the Cartesian gradient ... 0.0168301510 RMS gradient ... 0.0022292080 MAX gradient ... 0.0087352790 ------- TIMINGS ------- Total SCF gradient time .... 0.656 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.031 sec ( 4.7%) RI-J Coulomb gradient .... 0.190 sec ( 29.0%) XC gradient .... 0.393 sec ( 59.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 Number of internal coordinates .... 85 Current Energy .... -497.291446939 Eh Current gradient norm .... 0.016830151 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 .... 0.980596785 Lowest eigenvalues of augmented Hessian: -0.000943022 0.015071390 0.016132893 0.016184510 0.024723414 Length of the computed step .... 0.199914554 The final length of the internal step .... 0.199914554 Converting the step to Cartesian space: Initial RMS(Int)= 0.0216837779 Transforming coordinates: Iter 0: RMS(Cart)= 0.0232947637 RMS(Int)= 1.5204373413 Iter 5: RMS(Cart)= 0.0000001011 RMS(Int)= 0.0000000750 done Storing new coordinates .... done The predicted energy change is .... -0.000490355 Previously predicted energy change .... -0.002591198 Actually observed energy change .... -0.002501709 Ratio of predicted to observed change .... 0.965464272 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0025017087 0.0000050000 NO RMS gradient 0.0015937559 0.0001000000 NO MAX gradient 0.0075821449 0.0003000000 NO RMS step 0.0216837779 0.0020000000 NO MAX step 0.1477226484 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0044 Max(Angles) 0.81 Max(Dihed) 8.46 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3600 -0.003682 0.0035 1.3635 2. B(O 2,C 1) 1.2178 -0.004800 0.0023 1.2202 3. B(C 3,C 1) 1.4776 -0.000070 0.0010 1.4786 4. B(C 4,C 3) 1.3657 0.007582 -0.0044 1.3613 5. B(C 5,C 4) 1.4626 0.000563 -0.0006 1.4620 6. B(C 6,C 5) 1.4208 0.003280 -0.0018 1.4190 7. B(C 7,C 6) 1.3989 0.001314 -0.0012 1.3977 8. B(C 8,C 7) 1.4091 0.002031 -0.0013 1.4078 9. B(C 9,C 8) 1.4057 0.002446 -0.0017 1.4040 10. B(C 10,C 9) 1.4042 0.003106 -0.0021 1.4021 11. B(C 10,C 5) 1.4197 0.003432 -0.0022 1.4176 12. B(H 11,O 0) 0.9779 -0.002426 0.0025 0.9804 13. B(H 12,C 3) 1.1031 0.001835 -0.0015 1.1016 14. B(H 13,C 4) 1.1044 0.000969 -0.0008 1.1036 15. B(H 14,C 6) 1.1029 0.001896 -0.0020 1.1009 16. B(H 15,C 7) 1.1020 0.000832 -0.0007 1.1012 17. B(H 16,C 8) 1.1026 0.001356 -0.0015 1.1011 18. B(H 17,C 9) 1.1016 0.000677 -0.0006 1.1010 19. B(H 18,C 10) 1.1036 0.001515 -0.0017 1.1020 20. A(C 1,O 0,H 11) 105.87 0.001476 -0.81 105.06 21. A(O 0,C 1,O 2) 123.23 0.004460 -0.54 122.70 22. A(O 0,C 1,C 3) 112.58 -0.004558 0.46 113.04 23. A(O 2,C 1,C 3) 124.15 0.000019 0.07 124.22 24. A(C 1,C 3,H 12) 113.67 0.000260 -0.25 113.42 25. A(C 4,C 3,H 12) 122.12 -0.000235 0.09 122.21 26. A(C 1,C 3,C 4) 124.21 -0.000025 0.16 124.37 27. A(C 3,C 4,C 5) 127.29 0.000589 0.02 127.30 28. A(C 3,C 4,H 13) 116.89 -0.000538 0.10 116.99 29. A(C 5,C 4,H 13) 115.82 -0.000051 -0.12 115.71 30. A(C 4,C 5,C 10) 118.72 -0.000227 0.00 118.72 31. A(C 4,C 5,C 6) 123.18 0.000380 -0.06 123.12 32. A(C 6,C 5,C 10) 118.10 -0.000152 0.05 118.15 33. A(C 5,C 6,C 7) 120.68 -0.000146 -0.03 120.65 34. A(C 7,C 6,H 14) 119.07 -0.000942 0.26 119.33 35. A(C 5,C 6,H 14) 120.25 0.001087 -0.23 120.02 36. A(C 8,C 7,H 15) 119.97 -0.000102 -0.06 119.91 37. A(C 6,C 7,H 15) 119.50 -0.000591 0.06 119.56 38. A(C 6,C 7,C 8) 120.53 0.000693 -0.00 120.53 39. A(C 9,C 8,H 16) 120.50 0.000534 -0.12 120.38 40. A(C 7,C 8,H 16) 119.87 -0.000497 0.18 120.05 41. A(C 7,C 8,C 9) 119.63 -0.000037 -0.06 119.57 42. A(C 10,C 9,H 17) 119.83 -0.000056 -0.02 119.81 43. A(C 8,C 9,H 17) 120.21 0.000059 -0.06 120.15 44. A(C 8,C 9,C 10) 119.96 -0.000003 0.08 120.05 45. A(C 9,C 10,H 18) 119.80 -0.000273 0.16 119.96 46. A(C 5,C 10,H 18) 119.10 0.000628 -0.11 118.99 47. A(C 5,C 10,C 9) 121.10 -0.000355 -0.05 121.05 48. D(C 3,C 1,O 0,H 11) -177.42 -0.000193 -1.34 -178.76 49. D(O 2,C 1,O 0,H 11) 4.59 0.002209 -8.46 -3.87 50. D(C 4,C 3,C 1,O 2) -178.06 -0.001013 3.32 -174.74 51. D(C 4,C 3,C 1,O 0) 3.98 0.001311 -4.05 -0.07 52. D(H 12,C 3,C 1,O 0) -176.34 0.001391 -4.23 -180.57 53. D(H 12,C 3,C 1,O 2) 1.62 -0.000934 3.14 4.76 54. D(C 5,C 4,C 3,C 1) 179.79 0.000013 -0.04 179.76 55. D(H 13,C 4,C 3,C 1) 0.02 0.000120 -0.22 -0.20 56. D(H 13,C 4,C 3,H 12) -179.63 0.000033 -0.03 -179.66 57. D(C 5,C 4,C 3,H 12) 0.14 -0.000074 0.15 0.29 58. D(C 10,C 5,C 4,H 13) 0.07 -0.000067 0.15 0.22 59. D(C 6,C 5,C 4,H 13) -179.89 -0.000057 0.12 -179.76 60. D(C 6,C 5,C 4,C 3) 0.34 0.000051 -0.06 0.28 61. D(C 10,C 5,C 4,C 3) -179.70 0.000040 -0.04 -179.74 62. D(C 7,C 6,C 5,C 4) -179.99 0.000007 -0.01 -180.00 63. D(H 14,C 6,C 5,C 10) -179.92 0.000021 -0.04 -179.96 64. D(H 14,C 6,C 5,C 4) 0.04 0.000011 -0.02 0.02 65. D(C 7,C 6,C 5,C 10) 0.05 0.000017 -0.03 0.02 66. D(H 15,C 7,C 6,H 14) -0.04 -0.000006 0.01 -0.03 67. D(H 15,C 7,C 6,C 5) 179.99 -0.000002 0.01 179.99 68. D(C 8,C 7,C 6,H 14) 179.92 -0.000025 0.05 179.97 69. D(C 8,C 7,C 6,C 5) -0.05 -0.000021 0.04 -0.01 70. D(H 16,C 8,C 7,H 15) -0.00 -0.000002 0.00 0.00 71. D(H 16,C 8,C 7,C 6) -179.97 0.000017 -0.03 -180.00 72. D(C 9,C 8,C 7,H 15) 179.98 -0.000010 0.02 180.00 73. D(C 9,C 8,C 7,C 6) 0.01 0.000009 -0.02 -0.01 74. D(H 17,C 9,C 8,H 16) 0.00 -0.000004 0.01 0.01 75. D(H 17,C 9,C 8,C 7) -179.98 0.000004 -0.01 -179.98 76. D(C 10,C 9,C 8,H 16) 180.00 -0.000001 0.00 180.00 77. D(C 10,C 9,C 8,C 7) 0.02 0.000007 -0.01 0.01 78. D(C 9,C 10,C 5,C 4) -179.98 0.000008 -0.02 -180.00 79. D(H 18,C 10,C 9,H 17) -0.00 0.000001 -0.00 -0.01 80. D(H 18,C 10,C 9,C 8) 180.00 -0.000002 0.00 180.00 81. D(C 5,C 10,C 9,H 17) 179.98 -0.000008 0.01 180.00 82. D(C 5,C 10,C 9,C 8) -0.01 -0.000010 0.02 0.01 83. D(H 18,C 10,C 5,C 6) 179.97 -0.000010 0.02 179.98 84. D(H 18,C 10,C 5,C 4) 0.00 -0.000000 -0.00 0.00 85. D(C 9,C 10,C 5,C 6) -0.02 -0.000001 0.00 -0.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.028 %) Internal coordinates : 0.000 s ( 1.967 %) B/P matrices and projection : 0.001 s (42.155 %) Hessian update/contruction : 0.000 s (11.533 %) Making the step : 0.001 s (30.934 %) Converting the step to Cartesian: 0.000 s ( 2.280 %) Storing new data : 0.000 s ( 0.760 %) Checking convergence : 0.000 s ( 0.849 %) Final printing : 0.000 s ( 8.449 %) Total time : 0.002 s Time for energy+gradient : 5.222 s Time for complete geometry iter : 5.725 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 3.827641 0.463470 0.499634 C 3.416789 -0.650014 -0.171540 O 4.197443 -1.431459 -0.689926 C 1.946579 -0.734638 -0.303955 C 1.076379 0.190307 0.186178 C -0.382255 0.173804 0.088375 C -1.104471 -0.863267 -0.556971 C -2.500222 -0.826843 -0.620251 C -3.214562 0.240652 -0.043951 C -2.515876 1.275048 0.598741 C -1.115720 1.241591 0.663989 H 4.806741 0.413139 0.501170 H 1.607118 -1.626930 -0.853640 H 1.510722 1.054094 0.718324 H -0.565831 -1.707705 -1.013825 H -3.042636 -1.641128 -1.125633 H -4.314096 0.261415 -0.098400 H -3.065046 2.114294 1.052877 H -0.568694 2.054170 1.168802 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 7.233193 0.875831 0.944171 1 C 6.0000 0 12.011 6.456796 -1.228349 -0.324163 2 O 8.0000 0 15.999 7.932018 -2.705066 -1.303771 3 C 6.0000 0 12.011 3.678501 -1.388265 -0.574392 4 C 6.0000 0 12.011 2.034061 0.359629 0.351826 5 C 6.0000 0 12.011 -0.722357 0.328443 0.167005 6 C 6.0000 0 12.011 -2.087147 -1.631339 -1.052522 7 C 6.0000 0 12.011 -4.724736 -1.562507 -1.172104 8 C 6.0000 0 12.011 -6.074643 0.454766 -0.083055 9 C 6.0000 0 12.011 -4.754317 2.409492 1.131457 10 C 6.0000 0 12.011 -2.108406 2.346266 1.254758 11 H 1.0000 0 1.008 9.083424 0.780720 0.947075 12 H 1.0000 0 1.008 3.037013 -3.074452 -1.613146 13 H 1.0000 0 1.008 2.854851 1.991949 1.357436 14 H 1.0000 0 1.008 -1.069266 -3.227095 -1.915852 15 H 1.0000 0 1.008 -5.749748 -3.101282 -2.127138 16 H 1.0000 0 1.008 -8.152459 0.494003 -0.185948 17 H 1.0000 0 1.008 -5.792098 3.995436 1.989648 18 H 1.0000 0 1.008 -1.074676 3.881819 2.208716 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.363495180208 0.00000000 0.00000000 O 2 1 0 1.220164383876 122.63983686 0.00000000 C 2 1 3 1.478584930990 112.98173177 185.19810676 C 4 2 1 1.361250843349 124.36828078 359.94976056 C 5 4 2 1.462001785358 127.30340653 179.75509580 C 6 5 4 1.419008282379 123.12441929 0.28150771 C 7 6 5 1.397660210409 120.65102378 179.99943641 C 8 7 6 1.407816761922 120.52697234 0.00000000 C 9 8 7 1.403991499044 119.57299497 0.00000000 C 10 9 8 1.402074820353 120.04520848 0.00000000 H 1 2 3 0.980394048334 105.05653267 356.08549346 H 4 2 1 1.101622273773 113.41855809 179.44897894 H 5 4 2 1.103612784317 116.99082586 359.80095780 H 7 6 5 1.100874248122 120.02045402 0.02429765 H 8 7 6 1.101219072856 119.56381617 179.99158112 H 9 8 7 1.101076303643 120.04993807 180.00020413 H 10 9 8 1.100980909651 120.14563592 180.01589030 H 11 10 9 1.101979397791 119.96335584 180.00267115 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.576632475515 0.00000000 0.00000000 O 2 1 0 2.305776523890 122.63983686 0.00000000 C 2 1 3 2.794120585314 112.98173177 185.19810676 C 4 2 1 2.572391293498 124.36828078 359.94976056 C 5 4 2 2.762782981631 127.30340653 179.75509580 C 6 5 4 2.681537035463 123.12441929 0.28150771 C 7 6 5 2.641195025951 120.65102378 179.99943641 C 8 7 6 2.660388126777 120.52697234 0.00000000 C 9 8 7 2.653159427546 119.57299497 0.00000000 C 10 9 8 2.649537429734 120.04520848 0.00000000 H 1 2 3 1.852676254678 105.05653267 356.08549346 H 4 2 1 2.081764400459 113.41855809 179.44897894 H 5 4 2 2.085525920254 116.99082586 359.80095780 H 7 6 5 2.080350836836 120.02045402 0.02429765 H 8 7 6 2.081002461149 119.56381617 179.99158112 H 9 8 7 2.080732666436 120.04993807 180.00020413 H 10 9 8 2.080552397917 120.14563592 180.01589030 H 11 10 9 2.082439267049 119.96335584 180.00267115 ************************************************************ * 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 ... 19 Number of basis functions ... 194 Number of shells ... 90 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 ... 627 # of shells in Aux-J ... 205 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3475 Total number of primitive shell pairs ... 15045 Primitive shell pairs kept ... 9014 la=0 lb=0: 1049 shell pairs la=1 lb=0: 1270 shell pairs la=1 lb=1: 403 shell pairs la=2 lb=0: 436 shell pairs la=2 lb=1: 268 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 194 fit in memory :Max Core in MB = 4096.00 MB in use = 8.12 MB left = 4087.88 MB needed = 0.58 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.472713423605 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.196e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 92043 Total number of batches ... 1447 Average number of points per batch ... 63 Average number of grid points per atom ... 4844 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 24.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2681199537912562 0.00e+00 1.01e-03 8.92e-03 1.96e-02 0.700 0.1 2 -497.2691140141081405 -9.94e-04 9.10e-04 7.72e-03 1.49e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -497.2698754330109523 -7.61e-04 6.94e-04 5.91e-03 1.07e-02 0.700 0.1 4 -497.2704131102899510 -5.38e-04 1.68e-03 1.39e-02 7.60e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -497.2716675014942211 -1.25e-03 6.65e-05 4.60e-04 3.43e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -497.2716694105399711 -1.91e-06 1.07e-04 7.99e-04 2.47e-04 0.1 7 -497.2716689299725203 4.81e-07 6.95e-05 8.05e-04 3.36e-04 0.1 8 -497.2716701540149415 -1.22e-06 6.37e-05 5.53e-04 1.25e-04 0.1 9 -497.2716703780707803 -2.24e-07 2.85e-05 2.96e-04 1.43e-04 0.1 10 -497.2716705984281589 -2.20e-07 2.73e-05 1.59e-04 7.51e-05 0.1 11 -497.2716706611555537 -6.27e-08 1.34e-05 9.33e-05 3.52e-05 0.1 12 -497.2716706788892225 -1.77e-08 1.17e-05 7.07e-05 3.62e-05 0.1 13 -497.2716706967627260 -1.79e-08 7.62e-06 6.00e-05 1.52e-05 0.1 14 -497.2716707040127631 -7.25e-09 4.15e-06 4.04e-05 1.03e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -497.27167070736698 Eh -13531.45009 eV Components: Nuclear Repulsion : 525.47271342360523 Eh 14298.83947 eV Electronic Energy : -1022.74438413097221 Eh -27830.28956 eV One Electron Energy: -1716.58631901401122 Eh -46710.68847 eV Two Electron Energy: 693.84193488303902 Eh 18880.39891 eV Virial components: Potential Energy : -989.66114261511643 Eh -26930.04879 eV Kinetic Energy : 492.38947190774951 Eh 13398.59870 eV Virial Ratio : 2.00991531923033 DFT components: N(Alpha) : 39.000010765438 electrons N(Beta) : 39.000010765438 electrons N(Total) : 78.000021530876 electrons E(X) : -65.603676974246 Eh E(C) : -2.605914930525 Eh E(XC) : -68.209591904771 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.2500e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.0388e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.1508e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.4332e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0330e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.9831e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019708440 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -497.291379147290 ------------------------- -------------------- ************************************************************ * 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 : 0.000234943 0.000119189 0.000085971 2 C : 0.000275017 -0.000051660 -0.000013533 3 O : 0.000213559 -0.000141797 -0.000081539 4 C : 0.000278704 -0.000130950 -0.000057035 5 C : 0.000189252 0.000074024 0.000059069 6 C : -0.000023897 0.000048876 0.000028329 7 C : -0.000137850 -0.000227501 -0.000139445 8 C : -0.000289666 -0.000209117 -0.000138697 9 C : -0.000332159 0.000011375 -0.000013488 10 C : -0.000258588 0.000230388 0.000118095 11 C : -0.000080436 0.000285948 0.000161541 12 H : 0.000055636 0.000004397 0.000005336 13 H : 0.000070265 -0.000077364 -0.000041228 14 H : 0.000068450 0.000054228 0.000036530 15 H : -0.000025508 -0.000114065 -0.000067399 16 H : -0.000069012 -0.000081364 -0.000051423 17 H : -0.000108877 0.000002582 -0.000005127 18 H : -0.000064682 0.000084491 0.000045091 19 H : 0.000004848 0.000118319 0.000068954 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 ... 0.0010349821 RMS gradient ... 0.0001370867 MAX gradient ... 0.0003321592 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.001661752 0.001551376 -0.004022410 2 C : 0.005024983 -0.007675655 0.009616756 3 O : -0.001675423 0.003366752 -0.003719292 4 C : 0.001772421 0.001672076 -0.002711851 5 C : -0.003244897 0.001731256 0.000338978 6 C : 0.001418654 -0.000184581 0.000482996 7 C : -0.000317865 -0.000958937 -0.000604088 8 C : 0.000636560 0.000207936 0.000148246 9 C : -0.001122473 0.000170860 0.000037072 10 C : -0.000435390 -0.000006121 -0.000086796 11 C : 0.000678316 0.001156847 0.000739915 12 H : -0.000356858 -0.000233307 0.000558717 13 H : -0.000376956 -0.000612870 -0.000408626 14 H : 0.000224473 0.000347443 -0.000060536 15 H : -0.000116567 -0.000665201 -0.000370998 16 H : -0.000058229 -0.000283571 -0.000175192 17 H : -0.000378248 -0.000169737 -0.000120974 18 H : -0.000089526 0.000200670 0.000110521 19 H : 0.000078777 0.000384765 0.000247561 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000514845 -0.0001031443 -0.0000399133 Norm of the Cartesian gradient ... 0.0162295355 RMS gradient ... 0.0021496545 MAX gradient ... 0.0096167560 ------- TIMINGS ------- Total SCF gradient time .... 0.784 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.037 sec ( 4.8%) RI-J Coulomb gradient .... 0.194 sec ( 24.7%) XC gradient .... 0.517 sec ( 65.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 Number of internal coordinates .... 85 Current Energy .... -497.291379147 Eh Current gradient norm .... 0.016229536 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 .... 0.993342299 Lowest eigenvalues of augmented Hessian: -0.000916058 0.015430754 0.016183466 0.018939776 0.025157511 Length of the computed step .... 0.115972273 The final length of the internal step .... 0.115972273 Converting the step to Cartesian space: Initial RMS(Int)= 0.0125789591 Transforming coordinates: Iter 0: RMS(Cart)= 0.0162038076 RMS(Int)= 1.1760352398 done Storing new coordinates .... done The predicted energy change is .... -0.000464189 Previously predicted energy change .... -0.000490355 Actually observed energy change .... 0.000067792 Ratio of predicted to observed change .... 0.138251223 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000677922 0.0000050000 NO RMS gradient 0.0010492086 0.0001000000 NO MAX gradient 0.0034478523 0.0003000000 NO RMS step 0.0125789591 0.0020000000 NO MAX step 0.0571808517 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0028 Max(Angles) 0.46 Max(Dihed) 3.28 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3635 -0.001237 0.0016 1.3651 2. B(O 2,C 1) 1.2202 -0.001648 0.0016 1.2218 3. B(C 3,C 1) 1.4786 0.001370 -0.0015 1.4771 4. B(C 4,C 3) 1.3613 0.003303 -0.0028 1.3584 5. B(C 5,C 4) 1.4620 -0.000319 0.0002 1.4622 6. B(C 6,C 5) 1.4190 0.001611 -0.0019 1.4172 7. B(C 7,C 6) 1.3977 0.000179 -0.0002 1.3974 8. B(C 8,C 7) 1.4078 0.000784 -0.0009 1.4069 9. B(C 9,C 8) 1.4040 0.000809 -0.0010 1.4030 10. B(C 10,C 9) 1.4021 0.001275 -0.0015 1.4006 11. B(C 10,C 5) 1.4176 0.001553 -0.0018 1.4157 12. B(H 11,O 0) 0.9804 -0.000343 0.0003 0.9807 13. B(H 12,C 3) 1.1016 0.000817 -0.0015 1.1001 14. B(H 13,C 4) 1.1036 0.000331 -0.0007 1.1029 15. B(H 14,C 6) 1.1009 0.000607 -0.0012 1.0997 16. B(H 15,C 7) 1.1012 0.000319 -0.0007 1.1006 17. B(H 16,C 8) 1.1011 0.000380 -0.0008 1.1003 18. B(H 17,C 9) 1.1010 0.000243 -0.0005 1.1005 19. B(H 18,C 10) 1.1020 0.000436 -0.0009 1.1011 20. A(C 1,O 0,H 11) 105.06 0.000126 0.20 105.25 21. A(O 0,C 1,O 2) 122.64 0.002137 -0.37 122.27 22. A(O 0,C 1,C 3) 112.98 -0.002714 0.46 113.45 23. A(O 2,C 1,C 3) 124.16 0.000083 -0.07 124.09 24. A(C 1,C 3,H 12) 113.42 -0.000239 0.10 113.52 25. A(C 4,C 3,H 12) 122.21 -0.000521 0.04 122.25 26. A(C 1,C 3,C 4) 124.37 0.000761 -0.14 124.23 27. A(C 3,C 4,C 5) 127.30 0.000487 -0.11 127.20 28. A(C 3,C 4,H 13) 116.99 -0.000336 0.04 117.03 29. A(C 5,C 4,H 13) 115.71 -0.000150 0.07 115.77 30. A(C 4,C 5,C 10) 118.72 -0.000218 0.05 118.77 31. A(C 4,C 5,C 6) 123.12 0.000234 -0.02 123.10 32. A(C 6,C 5,C 10) 118.15 -0.000016 -0.02 118.13 33. A(C 5,C 6,C 7) 120.65 -0.000268 0.06 120.71 34. A(C 7,C 6,H 14) 119.33 -0.000359 0.02 119.35 35. A(C 5,C 6,H 14) 120.02 0.000627 -0.08 119.94 36. A(C 8,C 7,H 15) 119.91 -0.000213 0.04 119.95 37. A(C 6,C 7,H 15) 119.56 -0.000448 0.07 119.63 38. A(C 6,C 7,C 8) 120.53 0.000661 -0.11 120.42 39. A(C 9,C 8,H 16) 120.38 0.000361 -0.05 120.33 40. A(C 7,C 8,H 16) 120.05 -0.000064 -0.02 120.03 41. A(C 7,C 8,C 9) 119.57 -0.000297 0.07 119.64 42. A(C 10,C 9,H 17) 119.81 -0.000181 0.03 119.84 43. A(C 8,C 9,H 17) 120.15 -0.000104 0.03 120.18 44. A(C 8,C 9,C 10) 120.05 0.000286 -0.07 119.98 45. A(C 9,C 10,H 18) 119.96 0.000018 -0.03 119.93 46. A(C 5,C 10,H 18) 118.99 0.000347 -0.04 118.94 47. A(C 5,C 10,C 9) 121.05 -0.000365 0.07 121.12 48. D(C 3,C 1,O 0,H 11) -178.72 0.002360 -2.00 -180.72 49. D(O 2,C 1,O 0,H 11) -3.91 -0.003448 3.14 -0.78 50. D(C 4,C 3,C 1,O 2) -174.76 0.003045 -3.17 -177.93 51. D(C 4,C 3,C 1,O 0) -0.05 -0.002745 2.12 2.07 52. D(H 12,C 3,C 1,O 0) 179.45 -0.002650 2.01 181.46 53. D(H 12,C 3,C 1,O 2) 4.74 0.003139 -3.28 1.46 54. D(C 5,C 4,C 3,C 1) 179.76 0.000392 -0.22 179.54 55. D(H 13,C 4,C 3,C 1) -0.20 0.000303 -0.22 -0.42 56. D(H 13,C 4,C 3,H 12) -179.66 0.000198 -0.12 -179.77 57. D(C 5,C 4,C 3,H 12) 0.30 0.000287 -0.11 0.19 58. D(C 10,C 5,C 4,H 13) 0.22 0.000042 0.02 0.24 59. D(C 6,C 5,C 4,H 13) -179.76 0.000016 0.04 -179.73 60. D(C 6,C 5,C 4,C 3) 0.28 -0.000071 0.03 0.31 61. D(C 10,C 5,C 4,C 3) -179.74 -0.000045 0.01 -179.72 62. D(C 7,C 6,C 5,C 4) 180.00 0.000034 -0.03 179.97 63. D(H 14,C 6,C 5,C 10) -179.96 0.000004 -0.02 -179.97 64. D(H 14,C 6,C 5,C 4) 0.02 0.000030 -0.03 -0.01 65. D(C 7,C 6,C 5,C 10) 0.02 0.000008 -0.02 0.00 66. D(H 15,C 7,C 6,H 14) -0.03 -0.000001 0.01 -0.03 67. D(H 15,C 7,C 6,C 5) 179.99 -0.000005 0.01 180.00 68. D(C 8,C 7,C 6,H 14) 179.97 0.000003 0.01 179.98 69. D(C 8,C 7,C 6,C 5) -0.01 -0.000001 0.02 0.01 70. D(H 16,C 8,C 7,H 15) 0.00 0.000003 -0.00 -0.00 71. D(H 16,C 8,C 7,C 6) -180.00 -0.000001 -0.01 -180.01 72. D(C 9,C 8,C 7,H 15) 180.00 0.000003 0.00 180.00 73. D(C 9,C 8,C 7,C 6) -0.01 -0.000001 -0.00 -0.01 74. D(H 17,C 9,C 8,H 16) 0.01 0.000003 0.00 0.01 75. D(H 17,C 9,C 8,C 7) -179.98 0.000003 -0.00 -179.99 76. D(C 10,C 9,C 8,H 16) -180.00 -0.000005 0.00 -180.00 77. D(C 10,C 9,C 8,C 7) 0.01 -0.000004 -0.00 0.00 78. D(C 9,C 10,C 5,C 4) -180.00 -0.000039 0.03 -179.97 79. D(H 18,C 10,C 9,H 17) -0.01 -0.000004 0.00 -0.00 80. D(H 18,C 10,C 9,C 8) -180.00 0.000003 -0.00 -180.00 81. D(C 5,C 10,C 9,H 17) 180.00 0.000005 0.00 180.00 82. D(C 5,C 10,C 9,C 8) 0.01 0.000012 -0.00 0.00 83. D(H 18,C 10,C 5,C 6) 179.98 -0.000005 0.01 179.99 84. D(H 18,C 10,C 5,C 4) 0.00 -0.000030 0.02 0.03 85. D(C 9,C 10,C 5,C 6) -0.02 -0.000014 0.01 -0.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.423 %) Internal coordinates : 0.000 s ( 0.447 %) B/P matrices and projection : 0.003 s (60.880 %) Hessian update/contruction : 0.000 s (11.315 %) Making the step : 0.001 s (15.737 %) Converting the step to Cartesian: 0.000 s ( 1.858 %) Storing new data : 0.000 s ( 0.917 %) Checking convergence : 0.000 s ( 0.753 %) Final printing : 0.000 s ( 7.645 %) Total time : 0.004 s Time for energy+gradient : 5.256 s Time for complete geometry iter : 5.861 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 3.833021 0.457900 0.509912 C 3.412375 -0.633339 -0.194105 O 4.192304 -1.444902 -0.669274 C 1.943281 -0.724692 -0.317300 C 1.076368 0.197785 0.175507 C -0.382809 0.177648 0.083126 C -1.103477 -0.860729 -0.557763 C -2.499348 -0.829768 -0.616223 C -3.213040 0.235983 -0.038168 C -2.515808 1.272496 0.600427 C -1.116767 1.242215 0.659596 H 4.811416 0.392490 0.526992 H 1.603077 -1.617366 -0.862888 H 1.511459 1.061852 0.705182 H -0.563358 -1.702332 -1.015186 H -3.041139 -1.645539 -1.118424 H -4.312034 0.253924 -0.088116 H -3.065173 2.110304 1.055702 H -0.570347 2.056069 1.161005 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 7.243360 0.865306 0.963594 1 C 6.0000 0 12.011 6.448455 -1.196838 -0.366806 2 O 8.0000 0 15.999 7.922306 -2.730469 -1.264744 3 C 6.0000 0 12.011 3.672270 -1.369470 -0.599609 4 C 6.0000 0 12.011 2.034041 0.373759 0.331659 5 C 6.0000 0 12.011 -0.723404 0.335707 0.157086 6 C 6.0000 0 12.011 -2.085270 -1.626543 -1.054019 7 C 6.0000 0 12.011 -4.723084 -1.568035 -1.164492 8 C 6.0000 0 12.011 -6.071765 0.445943 -0.072128 9 C 6.0000 0 12.011 -4.754188 2.404669 1.134642 10 C 6.0000 0 12.011 -2.110384 2.347447 1.246456 11 H 1.0000 0 1.008 9.092258 0.741698 0.995870 12 H 1.0000 0 1.008 3.029376 -3.056379 -1.630623 13 H 1.0000 0 1.008 2.856243 2.006610 1.332601 14 H 1.0000 0 1.008 -1.064592 -3.216942 -1.918423 15 H 1.0000 0 1.008 -5.746920 -3.109618 -2.113516 16 H 1.0000 0 1.008 -8.148563 0.479848 -0.166515 17 H 1.0000 0 1.008 -5.792337 3.987896 1.994988 18 H 1.0000 0 1.008 -1.077800 3.885408 2.193981 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.365059413013 0.00000000 0.00000000 O 2 1 0 1.221764219914 122.33577880 0.00000000 C 2 1 3 1.477077919977 113.51206558 180.02610918 C 4 2 1 1.358440506605 124.22632452 2.05316323 C 5 4 2 1.462236708155 127.19733251 179.53607037 C 6 5 4 1.417155604324 123.10183694 0.31263640 C 7 6 5 1.397437754360 120.70690630 179.96526512 C 8 7 6 1.406885955421 120.41839143 0.00000000 C 9 8 7 1.402959330154 119.64192010 0.00000000 C 10 9 8 1.400619099902 119.97808621 0.00000000 H 1 2 3 0.980727742580 105.25309399 359.24083193 H 4 2 1 1.100124215032 113.52305863 181.44941107 H 5 4 2 1.102937967891 117.03092921 359.57600486 H 7 6 5 1.099663694492 119.94120323 0.00000000 H 8 7 6 1.100556785055 119.63040775 179.99791740 H 9 8 7 1.100274855959 120.02612055 179.98986471 H 10 9 8 1.100453854733 120.17820416 180.01115116 H 11 10 9 1.101064470137 119.93146262 180.00261928 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.579588447125 0.00000000 0.00000000 O 2 1 0 2.308799775861 122.33577880 0.00000000 C 2 1 3 2.791272747218 113.51206558 180.02610918 C 4 2 1 2.567080526709 124.22632452 2.05316323 C 5 4 2 2.763226921379 127.19733251 179.53607037 C 6 5 4 2.678035981325 123.10183694 0.31263640 C 7 6 5 2.640774644943 120.70690630 179.96526512 C 8 7 6 2.658629157405 120.41839143 0.00000000 C 9 8 7 2.651208911021 119.64192010 0.00000000 C 10 9 8 2.646786516753 119.97808621 0.00000000 H 1 2 3 1.853306845416 105.25309399 359.24083193 H 4 2 1 2.078933479706 113.52305863 181.44941107 H 5 4 2 2.084250702017 117.03092921 359.57600486 H 7 6 5 2.078063222006 119.94120323 0.00000000 H 8 7 6 2.079750918582 119.63040775 179.99791740 H 9 8 7 2.079218149802 120.02612055 179.98986471 H 10 9 8 2.079556408464 120.17820416 180.01115116 H 11 10 9 2.080710304349 119.93146262 180.00261928 ************************************************************ * 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 ... 19 Number of basis functions ... 194 Number of shells ... 90 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 ... 627 # of shells in Aux-J ... 205 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3477 Total number of primitive shell pairs ... 15045 Primitive shell pairs kept ... 9020 la=0 lb=0: 1050 shell pairs la=1 lb=0: 1271 shell pairs la=1 lb=1: 403 shell pairs la=2 lb=0: 436 shell pairs la=2 lb=1: 268 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 194 fit in memory :Max Core in MB = 4096.00 MB in use = 8.12 MB left = 4087.88 MB needed = 0.58 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.685562306319 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.169e-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 ... 92035 Total number of batches ... 1449 Average number of points per batch ... 63 Average number of grid points per atom ... 4844 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: 24.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2702819810064057 0.00e+00 6.82e-04 5.21e-03 1.63e-02 0.700 0.1 2 -497.2707946551895475 -5.13e-04 6.25e-04 4.86e-03 1.24e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -497.2711881128942650 -3.93e-04 4.76e-04 3.73e-03 8.85e-03 0.700 0.1 4 -497.2714662937995627 -2.78e-04 1.16e-03 8.88e-03 6.24e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -497.2721164016899138 -6.50e-04 6.06e-05 6.52e-04 4.41e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -497.2721168075426021 -4.06e-07 1.41e-04 1.53e-03 2.50e-04 0.1 7 -497.2721098029813902 7.00e-06 1.04e-04 1.35e-03 8.05e-04 0.1 8 -497.2721180097673823 -8.21e-06 2.64e-05 2.16e-04 3.35e-05 0.1 9 -497.2721178686388157 1.41e-07 1.67e-05 1.78e-04 9.83e-05 0.1 10 -497.2721180512936598 -1.83e-07 1.11e-05 9.69e-05 1.91e-05 0.1 11 -497.2721180322519103 1.90e-08 6.46e-06 7.24e-05 3.07e-05 0.1 12 -497.2721180595846135 -2.73e-08 1.99e-06 1.79e-05 2.74e-06 0.1 13 -497.2721180584168224 1.17e-09 1.16e-06 9.80e-06 5.35e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -497.27211806069215 Eh -13531.46226 eV Components: Nuclear Repulsion : 525.68556230631896 Eh 14304.63138 eV Electronic Energy : -1022.95768036701111 Eh -27836.09364 eV One Electron Energy: -1717.00872496022248 Eh -46722.18272 eV Two Electron Energy: 694.05104459321137 Eh 18886.08907 eV Virial components: Potential Energy : -989.68347715490347 Eh -26930.65654 eV Kinetic Energy : 492.41135909421132 Eh 13399.19428 eV Virial Ratio : 2.00987133801182 DFT components: N(Alpha) : 39.000011764901 electrons N(Beta) : 39.000011764901 electrons N(Total) : 78.000023529801 electrons E(X) : -65.609496130831 Eh E(C) : -2.606257928401 Eh E(XC) : -68.215754059232 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.1678e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.7956e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1621e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.4071e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.3498e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.3309e-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: 11.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019720965 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -497.291839025550 ------------------------- -------------------- ************************************************************ * 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 : 0.000235738 0.000118208 0.000087646 2 C : 0.000275737 -0.000050461 -0.000015331 3 O : 0.000213462 -0.000143841 -0.000078885 4 C : 0.000278464 -0.000129270 -0.000060232 5 C : 0.000189455 0.000076020 0.000055717 6 C : -0.000023832 0.000049369 0.000027702 7 C : -0.000137684 -0.000227095 -0.000138558 8 C : -0.000290100 -0.000209870 -0.000137304 9 C : -0.000332036 0.000010458 -0.000012145 10 C : -0.000258863 0.000229688 0.000118822 11 C : -0.000081225 0.000285704 0.000161146 12 H : 0.000055394 0.000004117 0.000005845 13 H : 0.000070378 -0.000076980 -0.000041659 14 H : 0.000068564 0.000054591 0.000036046 15 H : -0.000025312 -0.000114119 -0.000067202 16 H : -0.000069142 -0.000081717 -0.000051111 17 H : -0.000108973 0.000002259 -0.000004682 18 H : -0.000064809 0.000084407 0.000045322 19 H : 0.000004783 0.000118532 0.000068865 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 ... 0.0010350729 RMS gradient ... 0.0001370988 MAX gradient ... 0.0003320362 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000208571 -0.000040413 -0.000371202 2 C : 0.000717069 0.000003005 0.000030295 3 O : 0.000126278 -0.000244618 -0.000510215 4 C : -0.000413242 -0.000133372 0.000278820 5 C : -0.001115288 0.000196782 -0.000128933 6 C : 0.000458568 -0.000020855 -0.000031367 7 C : 0.000166904 -0.000243182 -0.000138524 8 C : 0.000194320 0.000168889 0.000125165 9 C : -0.000318804 0.000307549 0.000153319 10 C : 0.000001604 -0.000254484 -0.000138836 11 C : 0.000216450 0.000182326 0.000109934 12 H : 0.000220257 0.000363074 0.000701558 13 H : -0.000349101 0.000101723 0.000171428 14 H : 0.000116123 -0.000153871 -0.000103700 15 H : -0.000384266 0.000034327 0.000010187 16 H : 0.000103672 0.000022581 0.000013474 17 H : 0.000190264 -0.000155715 -0.000084882 18 H : 0.000082779 -0.000039829 -0.000016746 19 H : -0.000222158 -0.000093918 -0.000069775 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000529967 -0.0000931092 -0.0000237582 Norm of the Cartesian gradient ... 0.0021394570 RMS gradient ... 0.0002833780 MAX gradient ... 0.0011152878 ------- TIMINGS ------- Total SCF gradient time .... 0.828 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.037 sec ( 4.4%) RI-J Coulomb gradient .... 0.196 sec ( 23.7%) XC gradient .... 0.554 sec ( 66.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 Number of internal coordinates .... 85 Current Energy .... -497.291839026 Eh Current gradient norm .... 0.002139457 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 .... 0.999534957 Lowest eigenvalues of augmented Hessian: -0.000031205 0.015358351 0.016183000 0.018542928 0.025157063 Length of the computed step .... 0.030507953 The final length of the internal step .... 0.030507953 Converting the step to Cartesian space: Initial RMS(Int)= 0.0033090521 Transforming coordinates: Iter 0: RMS(Cart)= 0.0066747334 RMS(Int)= 1.5231630499 done Storing new coordinates .... done The predicted energy change is .... -0.000015617 Previously predicted energy change .... -0.000464189 Actually observed energy change .... -0.000459878 Ratio of predicted to observed change .... 0.990713310 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004598783 0.0000050000 NO RMS gradient 0.0002689435 0.0001000000 NO MAX gradient 0.0012771375 0.0003000000 NO RMS step 0.0033090521 0.0020000000 NO MAX step 0.0156310634 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0014 Max(Angles) 0.20 Max(Dihed) 0.90 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) 1.3651 0.000560 -0.0006 1.3645 2. B(O 2,C 1) 1.2218 0.000442 -0.0003 1.2215 3. B(C 3,C 1) 1.4771 0.001258 -0.0014 1.4757 4. B(C 4,C 3) 1.3584 0.000184 -0.0001 1.3584 5. B(C 5,C 4) 1.4622 -0.000483 0.0005 1.4627 6. B(C 6,C 5) 1.4172 0.000118 -0.0001 1.4171 7. B(C 7,C 6) 1.3974 -0.000230 0.0002 1.3976 8. B(C 8,C 7) 1.4069 -0.000081 0.0001 1.4070 9. B(C 9,C 8) 1.4030 -0.000232 0.0002 1.4032 10. B(C 10,C 9) 1.4006 -0.000025 0.0000 1.4006 11. B(C 10,C 5) 1.4157 0.000047 -0.0000 1.4157 12. B(H 11,O 0) 0.9807 0.000208 -0.0002 0.9806 13. B(H 12,C 3) 1.1001 -0.000059 0.0001 1.1002 14. B(H 13,C 4) 1.1029 -0.000125 0.0002 1.1031 15. B(H 14,C 6) 1.0997 -0.000219 0.0003 1.0999 16. B(H 15,C 7) 1.1006 -0.000074 0.0001 1.1007 17. B(H 16,C 8) 1.1003 -0.000189 0.0003 1.1005 18. B(H 17,C 9) 1.1005 -0.000078 0.0001 1.1006 19. B(H 18,C 10) 1.1011 -0.000211 0.0003 1.1013 20. A(C 1,O 0,H 11) 105.25 0.001277 -0.20 105.05 21. A(O 0,C 1,O 2) 122.34 0.000359 -0.04 122.30 22. A(O 0,C 1,C 3) 113.51 -0.000215 0.03 113.54 23. A(O 2,C 1,C 3) 124.15 -0.000144 0.02 124.17 24. A(C 1,C 3,H 12) 113.52 0.000166 -0.03 113.50 25. A(C 4,C 3,H 12) 122.25 -0.000629 0.09 122.34 26. A(C 1,C 3,C 4) 124.23 0.000462 -0.06 124.16 27. A(C 3,C 4,C 5) 127.20 0.000041 -0.01 127.19 28. A(C 3,C 4,H 13) 117.03 -0.000207 0.03 117.06 29. A(C 5,C 4,H 13) 115.77 0.000166 -0.03 115.75 30. A(C 4,C 5,C 10) 118.77 -0.000077 0.01 118.78 31. A(C 4,C 5,C 6) 123.10 0.000166 -0.02 123.08 32. A(C 6,C 5,C 10) 118.13 -0.000088 0.01 118.14 33. A(C 5,C 6,C 7) 120.71 -0.000099 0.01 120.72 34. A(C 7,C 6,H 14) 119.35 -0.000281 0.04 119.39 35. A(C 5,C 6,H 14) 119.94 0.000379 -0.06 119.88 36. A(C 8,C 7,H 15) 119.95 -0.000042 0.00 119.96 37. A(C 6,C 7,H 15) 119.63 -0.000202 0.03 119.66 38. A(C 6,C 7,C 8) 120.42 0.000244 -0.03 120.39 39. A(C 9,C 8,H 16) 120.33 0.000266 -0.04 120.29 40. A(C 7,C 8,H 16) 120.03 -0.000105 0.01 120.04 41. A(C 7,C 8,C 9) 119.64 -0.000161 0.03 119.67 42. A(C 10,C 9,H 17) 119.84 -0.000107 0.02 119.86 43. A(C 8,C 9,H 17) 120.18 -0.000001 -0.00 120.18 44. A(C 8,C 9,C 10) 119.98 0.000108 -0.02 119.96 45. A(C 9,C 10,H 18) 119.93 -0.000139 0.02 119.95 46. A(C 5,C 10,H 18) 118.94 0.000143 -0.02 118.92 47. A(C 5,C 10,C 9) 121.12 -0.000004 0.00 121.12 48. D(C 3,C 1,O 0,H 11) 179.27 -0.000381 0.85 180.12 49. D(O 2,C 1,O 0,H 11) -0.76 -0.000319 0.90 0.14 50. D(C 4,C 3,C 1,O 2) -177.92 0.000171 -0.67 -178.59 51. D(C 4,C 3,C 1,O 0) 2.05 0.000235 -0.63 1.43 52. D(H 12,C 3,C 1,O 0) -178.55 0.000171 -0.51 -179.06 53. D(H 12,C 3,C 1,O 2) 1.48 0.000107 -0.55 0.92 54. D(C 5,C 4,C 3,C 1) 179.54 -0.000042 0.07 179.61 55. D(H 13,C 4,C 3,C 1) -0.42 -0.000023 0.04 -0.38 56. D(H 13,C 4,C 3,H 12) -179.77 0.000040 -0.07 -179.84 57. D(C 5,C 4,C 3,H 12) 0.19 0.000022 -0.04 0.15 58. D(C 10,C 5,C 4,H 13) 0.24 -0.000010 0.01 0.25 59. D(C 6,C 5,C 4,H 13) -179.73 -0.000004 -0.00 -179.73 60. D(C 6,C 5,C 4,C 3) 0.31 0.000015 -0.03 0.28 61. D(C 10,C 5,C 4,C 3) -179.72 0.000009 -0.02 -179.74 62. D(C 7,C 6,C 5,C 4) 179.97 -0.000005 0.01 179.98 63. D(H 14,C 6,C 5,C 10) -179.97 0.000006 -0.01 -179.99 64. D(H 14,C 6,C 5,C 4) -0.01 -0.000001 0.00 -0.01 65. D(C 7,C 6,C 5,C 10) 0.00 0.000002 -0.00 -0.00 66. D(H 15,C 7,C 6,H 14) -0.03 -0.000006 0.01 -0.01 67. D(H 15,C 7,C 6,C 5) 180.00 -0.000002 0.01 180.00 68. D(C 8,C 7,C 6,H 14) 179.98 -0.000004 0.01 179.99 69. D(C 8,C 7,C 6,C 5) 0.01 -0.000000 -0.00 0.01 70. D(H 16,C 8,C 7,H 15) -0.00 0.000001 -0.00 -0.00 71. D(H 16,C 8,C 7,C 6) 179.99 -0.000001 0.00 179.99 72. D(C 9,C 8,C 7,H 15) 180.00 -0.000001 0.00 180.00 73. D(C 9,C 8,C 7,C 6) -0.01 -0.000003 0.01 -0.00 74. D(H 17,C 9,C 8,H 16) 0.01 0.000002 -0.00 0.01 75. D(H 17,C 9,C 8,C 7) -179.99 0.000004 -0.01 -180.00 76. D(C 10,C 9,C 8,H 16) -180.00 0.000003 -0.01 -180.00 77. D(C 10,C 9,C 8,C 7) 0.00 0.000005 -0.01 -0.00 78. D(C 9,C 10,C 5,C 4) -179.97 0.000006 -0.01 -179.99 79. D(H 18,C 10,C 9,H 17) -0.00 0.000000 -0.00 -0.00 80. D(H 18,C 10,C 9,C 8) -180.00 -0.000001 0.00 -180.00 81. D(C 5,C 10,C 9,H 17) 180.00 -0.000002 0.00 180.00 82. D(C 5,C 10,C 9,C 8) 0.00 -0.000004 0.01 0.01 83. D(H 18,C 10,C 5,C 6) 179.99 -0.000002 0.01 180.00 84. D(H 18,C 10,C 5,C 4) 0.03 0.000004 -0.01 0.02 85. D(C 9,C 10,C 5,C 6) -0.01 0.000000 0.00 -0.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.032 %) Internal coordinates : 0.000 s ( 0.897 %) B/P matrices and projection : 0.001 s (35.756 %) Hessian update/contruction : 0.000 s (11.934 %) Making the step : 0.001 s (29.385 %) Converting the step to Cartesian: 0.000 s ( 3.230 %) Storing new data : 0.000 s ( 1.391 %) Checking convergence : 0.000 s ( 1.525 %) Final printing : 0.000 s (14.850 %) Total time : 0.002 s Time for energy+gradient : 5.159 s Time for complete geometry iter : 5.700 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 3.831263 0.461599 0.504600 C 3.410931 -0.634814 -0.190415 O 4.191295 -1.451348 -0.655534 C 1.943420 -0.725739 -0.316359 C 1.076899 0.196588 0.177174 C -0.382752 0.177259 0.084096 C -1.103115 -0.859867 -0.558937 C -2.499138 -0.828789 -0.618571 C -3.212662 0.236456 -0.039188 C -2.515710 1.272086 0.601583 C -1.116694 1.241174 0.661696 H 4.809843 0.399487 0.510708 H 1.604536 -1.618496 -0.862750 H 1.511766 1.059864 0.708642 H -0.561750 -1.700575 -1.017219 H -3.041030 -1.643628 -1.122377 H -4.311878 0.255262 -0.089565 H -3.065388 2.109375 1.057678 H -0.569833 2.054104 1.164739 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 7.240039 0.872296 0.953555 1 C 6.0000 0 12.011 6.445725 -1.199624 -0.359832 2 O 8.0000 0 15.999 7.920399 -2.742649 -1.238780 3 C 6.0000 0 12.011 3.672531 -1.371449 -0.597832 4 C 6.0000 0 12.011 2.035045 0.371498 0.334811 5 C 6.0000 0 12.011 -0.723297 0.334971 0.158919 6 C 6.0000 0 12.011 -2.084586 -1.624914 -1.056238 7 C 6.0000 0 12.011 -4.722686 -1.566184 -1.168930 8 C 6.0000 0 12.011 -6.071052 0.446837 -0.074054 9 C 6.0000 0 12.011 -4.754003 2.403894 1.136827 10 C 6.0000 0 12.011 -2.110247 2.345479 1.250424 11 H 1.0000 0 1.008 9.089286 0.754922 0.965099 12 H 1.0000 0 1.008 3.032133 -3.058513 -1.630361 13 H 1.0000 0 1.008 2.856824 2.002852 1.339139 14 H 1.0000 0 1.008 -1.061554 -3.213622 -1.922266 15 H 1.0000 0 1.008 -5.746714 -3.106007 -2.120986 16 H 1.0000 0 1.008 -8.148268 0.482375 -0.169253 17 H 1.0000 0 1.008 -5.792744 3.986141 1.998722 18 H 1.0000 0 1.008 -1.076828 3.881695 2.201037 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.364494866811 0.00000000 0.00000000 O 2 1 0 1.221487284875 122.29587149 0.00000000 C 2 1 3 1.475709611146 113.53561237 179.98354056 C 4 2 1 1.358352281722 124.16172477 1.42957644 C 5 4 2 1.462744175192 127.19136747 179.61005819 C 6 5 4 1.417055345616 123.08097991 0.28286863 C 7 6 5 1.397641077936 120.72049823 179.97588657 C 8 7 6 1.406964312388 120.38550001 0.00000000 C 9 8 7 1.403160662876 119.66747171 0.00000000 C 10 9 8 1.400647698878 119.96246842 0.00000000 H 1 2 3 0.980567460601 105.05230001 0.13543164 H 4 2 1 1.100181304510 113.49680424 180.93571348 H 5 4 2 1.103091385029 117.06205784 359.62104647 H 7 6 5 1.099949680643 119.88493749 0.00000000 H 8 7 6 1.100650561089 119.65899089 180.00341691 H 9 8 7 1.100530069458 120.04101586 179.99328808 H 10 9 8 1.100555183908 120.17784287 180.00386382 H 11 10 9 1.101347024978 119.95188635 180.00383619 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.578521609414 0.00000000 0.00000000 O 2 1 0 2.308276444481 122.29587149 0.00000000 C 2 1 3 2.788687018261 113.53561237 179.98354056 C 4 2 1 2.566913805841 124.16172477 1.42957644 C 5 4 2 2.764185895101 127.19136747 179.61005819 C 6 5 4 2.677846519824 123.08097991 0.28286863 C 7 6 5 2.641158870818 120.72049823 179.97588657 C 8 7 6 2.658777230614 120.38550001 0.00000000 C 9 8 7 2.651589374726 119.66747171 0.00000000 C 10 9 8 2.646840560987 119.96246842 0.00000000 H 1 2 3 1.853003956370 105.05230001 0.13543164 H 4 2 1 2.079041363184 113.49680424 180.93571348 H 5 4 2 2.084540618392 117.06205784 359.62104647 H 7 6 5 2.078603657510 119.88493749 0.00000000 H 8 7 6 2.079928129605 119.65899089 180.00341691 H 9 8 7 2.079700433421 120.04101586 179.99328808 H 10 9 8 2.079747892854 120.17784287 180.00386382 H 11 10 9 2.081244255618 119.95188635 180.00383619 ************************************************************ * 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 ... 19 Number of basis functions ... 194 Number of shells ... 90 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 ... 627 # of shells in Aux-J ... 205 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3476 Total number of primitive shell pairs ... 15045 Primitive shell pairs kept ... 9017 la=0 lb=0: 1049 shell pairs la=1 lb=0: 1271 shell pairs la=1 lb=1: 403 shell pairs la=2 lb=0: 436 shell pairs la=2 lb=1: 268 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 194 fit in memory :Max Core in MB = 4096.00 MB in use = 8.12 MB left = 4087.88 MB needed = 0.58 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.762957162646 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.170e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 92035 Total number of batches ... 1448 Average number of points per batch ... 63 Average number of grid points per atom ... 4844 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: 24.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2720220068115395 0.00e+00 1.21e-04 1.33e-03 5.79e-03 0.700 0.1 2 -497.2720541622977635 -3.22e-05 1.13e-04 1.20e-03 4.49e-03 0.700 0.1 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -497.2720788511942374 -2.47e-05 2.87e-04 2.96e-03 3.27e-03 0.1 *** Restarting incremental Fock matrix formation *** 4 -497.2721367317963086 -5.79e-05 5.05e-05 5.25e-04 7.27e-05 0.1 5 -497.2721360214346760 7.10e-07 3.53e-05 4.02e-04 1.95e-04 0.1 6 -497.2721369893370138 -9.68e-07 1.03e-05 8.81e-05 1.29e-05 0.1 7 -497.2721369756985723 1.36e-08 6.25e-06 6.08e-05 2.56e-05 0.1 8 -497.2721370011437330 -2.54e-08 4.84e-06 4.64e-05 8.83e-06 0.1 9 -497.2721369969460739 4.20e-09 3.24e-06 3.42e-05 1.78e-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 : -497.27213700398590 Eh -13531.46277 eV Components: Nuclear Repulsion : 525.76295716264622 Eh 14306.73740 eV Electronic Energy : -1023.03509416663212 Eh -27838.20018 eV One Electron Energy: -1717.16095613243101 Eh -46726.32514 eV Two Electron Energy: 694.12586196579889 Eh 18888.12496 eV Virial components: Potential Energy : -989.68636269491481 Eh -26930.73506 eV Kinetic Energy : 492.41422569092884 Eh 13399.27229 eV Virial Ratio : 2.00986549750109 DFT components: N(Alpha) : 39.000011093919 electrons N(Beta) : 39.000011093919 electrons N(Total) : 78.000022187839 electrons E(X) : -65.610027436654 Eh E(C) : -2.606332921917 Eh E(XC) : -68.216360358571 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.1977e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.4200e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.2373e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2680e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7790e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.9933e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019722818 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -497.291859822485 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : 0.000235710 0.000118911 0.000086563 2 C : 0.000275842 -0.000050433 -0.000015147 3 O : 0.000213546 -0.000144543 -0.000077408 4 C : 0.000278588 -0.000129420 -0.000060159 5 C : 0.000189609 0.000075804 0.000055933 6 C : -0.000024194 0.000049362 0.000027842 7 C : -0.000137813 -0.000226804 -0.000139038 8 C : -0.000290059 -0.000209629 -0.000137880 9 C : -0.000331972 0.000010551 -0.000012366 10 C : -0.000258842 0.000229611 0.000119014 11 C : -0.000081366 0.000285526 0.000161605 12 H : 0.000055274 0.000004115 0.000005461 13 H : 0.000070468 -0.000077078 -0.000041638 14 H : 0.000068663 0.000054496 0.000036167 15 H : -0.000025299 -0.000113928 -0.000067389 16 H : -0.000069123 -0.000081609 -0.000051280 17 H : -0.000108957 0.000002309 -0.000004743 18 H : -0.000064808 0.000084347 0.000045397 19 H : 0.000004732 0.000118413 0.000069067 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 ... 0.0010352130 RMS gradient ... 0.0001371173 MAX gradient ... 0.0003319717 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.000023435 -0.000452198 -0.000166551 2 C : 0.000668008 0.000016663 -0.000209005 3 O : -0.000303249 0.000098814 -0.000005822 4 C : 0.000154851 -0.000006185 0.000280414 5 C : -0.000560484 0.000106703 -0.000126399 6 C : 0.000190819 -0.000017215 -0.000045967 7 C : 0.000164360 -0.000050847 -0.000019652 8 C : 0.000071895 0.000080377 0.000059278 9 C : -0.000174685 0.000210868 0.000112428 10 C : 0.000005358 -0.000137222 -0.000077577 11 C : 0.000115116 0.000018391 0.000010794 12 H : -0.000012873 0.000309280 0.000222845 13 H : -0.000220108 0.000051734 0.000079239 14 H : 0.000114767 -0.000065919 0.000001974 15 H : -0.000210444 -0.000062723 -0.000047797 16 H : 0.000048085 -0.000024165 -0.000012717 17 H : 0.000031404 -0.000111635 -0.000067364 18 H : 0.000040350 0.000017024 0.000011404 19 H : -0.000099734 0.000018256 0.000000475 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000386281 -0.0000819019 -0.0000282677 Norm of the Cartesian gradient ... 0.0013354082 RMS gradient ... 0.0001768791 MAX gradient ... 0.0006680083 ------- TIMINGS ------- Total SCF gradient time .... 0.656 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.032 sec ( 4.9%) RI-J Coulomb gradient .... 0.142 sec ( 21.6%) XC gradient .... 0.447 sec ( 68.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 Number of internal coordinates .... 85 Current Energy .... -497.291859822 Eh Current gradient norm .... 0.001335408 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 .... 0.999667123 Lowest eigenvalues of augmented Hessian: -0.000013671 0.011651328 0.016176521 0.021186124 0.025154934 Length of the computed step .... 0.025808638 The final length of the internal step .... 0.025808638 Converting the step to Cartesian space: Initial RMS(Int)= 0.0027993399 Transforming coordinates: Iter 0: RMS(Cart)= 0.0057561123 RMS(Int)= 1.3629973776 done Storing new coordinates .... done The predicted energy change is .... -0.000006840 Previously predicted energy change .... -0.000015617 Actually observed energy change .... -0.000020797 Ratio of predicted to observed change .... 1.331670092 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000207969 0.0000050000 NO RMS gradient 0.0001336682 0.0001000000 NO MAX gradient 0.0007019730 0.0003000000 NO RMS step 0.0027993399 0.0020000000 NO MAX step 0.0139850666 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.30 Max(Dihed) 0.80 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) 1.3645 -0.000098 0.0001 1.3646 2. B(O 2,C 1) 1.2215 -0.000257 0.0002 1.2217 3. B(C 3,C 1) 1.4757 0.000311 -0.0008 1.4749 4. B(C 4,C 3) 1.3584 0.000083 -0.0003 1.3581 5. B(C 5,C 4) 1.4627 -0.000177 0.0004 1.4631 6. B(C 6,C 5) 1.4171 0.000074 -0.0002 1.4169 7. B(C 7,C 6) 1.3976 -0.000051 0.0001 1.3977 8. B(C 8,C 7) 1.4070 0.000010 -0.0000 1.4069 9. B(C 9,C 8) 1.4032 -0.000083 0.0001 1.4033 10. B(C 10,C 9) 1.4006 0.000029 -0.0001 1.4005 11. B(C 10,C 5) 1.4157 0.000040 -0.0001 1.4156 12. B(H 11,O 0) 0.9806 -0.000031 0.0001 0.9807 13. B(H 12,C 3) 1.1002 -0.000013 -0.0000 1.1002 14. B(H 13,C 4) 1.1031 -0.000005 0.0000 1.1031 15. B(H 14,C 6) 1.0999 -0.000036 0.0001 1.1000 16. B(H 15,C 7) 1.1007 -0.000000 0.0000 1.1007 17. B(H 16,C 8) 1.1005 -0.000030 0.0001 1.1006 18. B(H 17,C 9) 1.1006 -0.000002 0.0000 1.1006 19. B(H 18,C 10) 1.1013 -0.000036 0.0001 1.1014 20. A(C 1,O 0,H 11) 105.05 0.000702 -0.30 104.75 21. A(O 0,C 1,O 2) 122.30 0.000376 -0.11 122.18 22. A(O 0,C 1,C 3) 113.54 -0.000329 0.08 113.62 23. A(O 2,C 1,C 3) 124.17 -0.000047 0.02 124.18 24. A(C 1,C 3,H 12) 113.50 0.000130 -0.06 113.43 25. A(C 4,C 3,H 12) 122.34 -0.000357 0.11 122.45 26. A(C 1,C 3,C 4) 124.16 0.000226 -0.05 124.11 27. A(C 3,C 4,C 5) 127.19 0.000003 0.00 127.20 28. A(C 3,C 4,H 13) 117.06 -0.000136 0.05 117.11 29. A(C 5,C 4,H 13) 115.75 0.000133 -0.05 115.70 30. A(C 4,C 5,C 10) 118.78 -0.000035 0.01 118.79 31. A(C 4,C 5,C 6) 123.08 0.000102 -0.03 123.05 32. A(C 6,C 5,C 10) 118.14 -0.000067 0.02 118.16 33. A(C 5,C 6,C 7) 120.72 -0.000047 0.01 120.73 34. A(C 7,C 6,H 14) 119.39 -0.000207 0.08 119.48 35. A(C 5,C 6,H 14) 119.88 0.000254 -0.09 119.79 36. A(C 8,C 7,H 15) 119.96 -0.000014 -0.00 119.95 37. A(C 6,C 7,H 15) 119.66 -0.000129 0.04 119.70 38. A(C 6,C 7,C 8) 120.39 0.000143 -0.04 120.35 39. A(C 9,C 8,H 16) 120.29 0.000194 -0.06 120.23 40. A(C 7,C 8,H 16) 120.04 -0.000077 0.04 120.08 41. A(C 7,C 8,C 9) 119.67 -0.000117 0.03 119.69 42. A(C 10,C 9,H 17) 119.86 -0.000077 0.02 119.88 43. A(C 8,C 9,H 17) 120.18 0.000017 -0.01 120.17 44. A(C 8,C 9,C 10) 119.96 0.000060 -0.01 119.95 45. A(C 9,C 10,H 18) 119.95 -0.000113 0.05 120.00 46. A(C 5,C 10,H 18) 118.92 0.000084 -0.03 118.89 47. A(C 5,C 10,C 9) 121.12 0.000029 -0.01 121.11 48. D(C 3,C 1,O 0,H 11) -179.88 -0.000064 0.11 -179.77 49. D(O 2,C 1,O 0,H 11) 0.14 0.000016 0.08 0.21 50. D(C 4,C 3,C 1,O 2) -178.59 0.000087 -0.78 -179.37 51. D(C 4,C 3,C 1,O 0) 1.43 0.000168 -0.80 0.63 52. D(H 12,C 3,C 1,O 0) -179.06 0.000099 -0.60 -179.66 53. D(H 12,C 3,C 1,O 2) 0.92 0.000018 -0.58 0.34 54. D(C 5,C 4,C 3,C 1) 179.61 -0.000065 0.15 179.76 55. D(H 13,C 4,C 3,C 1) -0.38 -0.000061 0.13 -0.25 56. D(H 13,C 4,C 3,H 12) -179.84 0.000011 -0.08 -179.92 57. D(C 5,C 4,C 3,H 12) 0.15 0.000007 -0.06 0.09 58. D(C 10,C 5,C 4,H 13) 0.25 0.000001 -0.01 0.24 59. D(C 6,C 5,C 4,H 13) -179.73 0.000004 -0.02 -179.75 60. D(C 6,C 5,C 4,C 3) 0.28 0.000008 -0.04 0.24 61. D(C 10,C 5,C 4,C 3) -179.74 0.000005 -0.03 -179.76 62. D(C 7,C 6,C 5,C 4) 179.98 -0.000005 0.01 179.99 63. D(H 14,C 6,C 5,C 10) -179.99 0.000000 -0.01 -179.99 64. D(H 14,C 6,C 5,C 4) -0.01 -0.000003 0.01 0.00 65. D(C 7,C 6,C 5,C 10) -0.00 -0.000002 0.00 -0.00 66. D(H 15,C 7,C 6,H 14) -0.01 -0.000002 0.01 -0.00 67. D(H 15,C 7,C 6,C 5) -180.00 -0.000000 0.00 -179.99 68. D(C 8,C 7,C 6,H 14) 179.99 -0.000000 0.00 180.00 69. D(C 8,C 7,C 6,C 5) 0.01 0.000001 -0.00 0.01 70. D(H 16,C 8,C 7,H 15) -0.00 -0.000000 -0.00 -0.00 71. D(H 16,C 8,C 7,C 6) 179.99 -0.000002 0.00 180.00 72. D(C 9,C 8,C 7,H 15) -180.00 0.000001 -0.00 -180.00 73. D(C 9,C 8,C 7,C 6) -0.00 -0.000001 0.00 -0.00 74. D(H 17,C 9,C 8,H 16) 0.01 0.000001 -0.00 0.00 75. D(H 17,C 9,C 8,C 7) -180.00 0.000000 -0.00 -180.00 76. D(C 10,C 9,C 8,H 16) 180.00 0.000001 -0.01 179.99 77. D(C 10,C 9,C 8,C 7) -0.00 0.000001 -0.00 -0.01 78. D(C 9,C 10,C 5,C 4) -179.99 0.000005 -0.02 -180.00 79. D(H 18,C 10,C 9,H 17) -0.00 -0.000000 -0.00 -0.00 80. D(H 18,C 10,C 9,C 8) -180.00 -0.000000 0.00 -180.00 81. D(C 5,C 10,C 9,H 17) -180.00 -0.000001 0.00 -180.00 82. D(C 5,C 10,C 9,C 8) 0.01 -0.000001 0.00 0.01 83. D(H 18,C 10,C 5,C 6) 180.00 0.000001 0.00 180.00 84. D(H 18,C 10,C 5,C 4) 0.02 0.000004 -0.01 0.01 85. D(C 9,C 10,C 5,C 6) -0.01 0.000001 -0.00 -0.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.917 %) Internal coordinates : 0.000 s ( 0.965 %) B/P matrices and projection : 0.001 s (35.794 %) Hessian update/contruction : 0.000 s (11.192 %) Making the step : 0.001 s (30.198 %) Converting the step to Cartesian: 0.000 s ( 2.605 %) Storing new data : 0.000 s ( 1.206 %) Checking convergence : 0.000 s ( 1.447 %) Final printing : 0.000 s (15.581 %) Total time : 0.002 s Time for energy+gradient : 4.545 s Time for complete geometry iter : 5.088 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 3.831478 0.467856 0.496117 C 3.409581 -0.635264 -0.187478 O 4.190581 -1.457887 -0.641201 C 1.943144 -0.725368 -0.316788 C 1.076926 0.196416 0.177478 C -0.383133 0.177391 0.084478 C -1.102957 -0.858867 -0.560189 C -2.499024 -0.828211 -0.620400 C -3.212436 0.236283 -0.039574 C -2.515921 1.271278 0.602919 C -1.117027 1.240432 0.663420 H 4.809779 0.399603 0.501049 H 1.606184 -1.618741 -0.863341 H 1.511065 1.059361 0.710131 H -0.559701 -1.698107 -1.019091 H -3.041051 -1.642235 -1.125386 H -4.311719 0.255933 -0.089647 H -3.066161 2.107737 1.059899 H -0.569607 2.052389 1.167606 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 7.240445 0.884119 0.937526 1 C 6.0000 0 12.011 6.443175 -1.200475 -0.354282 2 O 8.0000 0 15.999 7.919050 -2.755007 -1.211695 3 C 6.0000 0 12.011 3.672010 -1.370747 -0.598642 4 C 6.0000 0 12.011 2.035095 0.371172 0.335385 5 C 6.0000 0 12.011 -0.724017 0.335221 0.159640 6 C 6.0000 0 12.011 -2.084287 -1.623023 -1.058604 7 C 6.0000 0 12.011 -4.722471 -1.565091 -1.172387 8 C 6.0000 0 12.011 -6.070624 0.446509 -0.074783 9 C 6.0000 0 12.011 -4.754402 2.402368 1.139352 10 C 6.0000 0 12.011 -2.110876 2.344076 1.253683 11 H 1.0000 0 1.008 9.089164 0.755140 0.946845 12 H 1.0000 0 1.008 3.035247 -3.058978 -1.631478 13 H 1.0000 0 1.008 2.855499 2.001902 1.341953 14 H 1.0000 0 1.008 -1.057682 -3.208958 -1.925803 15 H 1.0000 0 1.008 -5.746753 -3.103374 -2.126671 16 H 1.0000 0 1.008 -8.147968 0.483644 -0.169409 17 H 1.0000 0 1.008 -5.794204 3.983046 2.002918 18 H 1.0000 0 1.008 -1.076401 3.878454 2.206456 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.364614313439 0.00000000 0.00000000 O 2 1 0 1.221692879669 122.18921092 0.00000000 C 2 1 3 1.474882785720 113.62224836 180.00782659 C 4 2 1 1.358056803929 124.11170060 0.62963019 C 5 4 2 1.463141741010 127.19527901 179.76160535 C 6 5 4 1.416888449022 123.05136245 0.24345280 C 7 6 5 1.397700792940 120.73023628 179.99061469 C 8 7 6 1.406933581328 120.35036633 0.00000000 C 9 8 7 1.403262533908 119.69460567 0.00000000 C 10 9 8 1.400541325525 119.95394677 0.00000000 H 1 2 3 0.980690452151 104.75431808 0.21512168 H 4 2 1 1.100171675197 113.43389154 180.33168071 H 5 4 2 1.103118323799 117.10910799 359.75238236 H 7 6 5 1.100019200935 119.79468220 0.00000000 H 8 7 6 1.100653656624 119.69787570 180.00606022 H 9 8 7 1.100598547480 120.07868925 179.99766671 H 10 9 8 1.100571091370 120.16688225 179.99988993 H 11 10 9 1.101430045129 119.99749944 180.00475086 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.578747330829 0.00000000 0.00000000 O 2 1 0 2.308664962337 122.18921092 0.00000000 C 2 1 3 2.787124544646 113.62224836 180.00782659 C 4 2 1 2.566355433734 124.11170060 0.62963019 C 5 4 2 2.764937185617 127.19527901 179.76160535 C 6 5 4 2.677531130969 123.05136245 0.24345280 C 7 6 5 2.641271715821 120.73023628 179.99061469 C 8 7 6 2.658719157327 120.35036633 0.00000000 C 9 8 7 2.651781883078 119.69460567 0.00000000 C 10 9 8 2.646639544481 119.95394677 0.00000000 H 1 2 3 1.853236376718 104.75431808 0.21512168 H 4 2 1 2.079023166419 113.43389154 180.33168071 H 5 4 2 2.084591525291 117.10910799 359.75238236 H 7 6 5 2.078735031821 119.79468220 0.00000000 H 8 7 6 2.079933979318 119.69787570 180.00606022 H 9 8 7 2.079829838129 120.07868925 179.99766671 H 10 9 8 2.079777953600 120.16688225 179.99988993 H 11 10 9 2.081401140967 119.99749944 180.00475086 ************************************************************ * 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 ... 19 Number of basis functions ... 194 Number of shells ... 90 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 ... 627 # of shells in Aux-J ... 205 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3476 Total number of primitive shell pairs ... 15045 Primitive shell pairs kept ... 9017 la=0 lb=0: 1049 shell pairs la=1 lb=0: 1271 shell pairs la=1 lb=1: 403 shell pairs la=2 lb=0: 436 shell pairs la=2 lb=1: 268 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 194 fit in memory :Max Core in MB = 4096.00 MB in use = 8.12 MB left = 4087.88 MB needed = 0.58 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.801026656791 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.169e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 92037 Total number of batches ... 1448 Average number of points per batch ... 63 Average number of grid points per atom ... 4844 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: 24.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2720053568186813 0.00e+00 1.39e-04 1.13e-03 6.95e-03 0.700 0.1 2 -497.2720440342286565 -3.87e-05 1.29e-04 1.09e-03 5.38e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -497.2720737707375065 -2.97e-05 9.78e-05 8.57e-04 3.92e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -497.2720947581557311 -2.10e-05 2.37e-04 2.10e-03 2.78e-03 0.1 *** Restarting incremental Fock matrix formation *** 5 -497.2721436949241252 -4.89e-05 1.32e-05 1.43e-04 3.12e-05 0.1 6 -497.2721437056239893 -1.07e-08 1.15e-05 1.58e-04 4.01e-05 0.1 7 -497.2721437046100164 1.01e-09 8.65e-06 8.74e-05 3.22e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -497.27214372620142 Eh -13531.46296 eV Components: Nuclear Repulsion : 525.80102665679055 Eh 14307.77333 eV Electronic Energy : -1023.07317038299198 Eh -27839.23629 eV One Electron Energy: -1717.23350551269164 Eh -46728.29931 eV Two Electron Energy: 694.16033512969966 Eh 18889.06302 eV Virial components: Potential Energy : -989.68793551431463 Eh -26930.77786 eV Kinetic Energy : 492.41579178811327 Eh 13399.31490 eV Virial Ratio : 2.00986229933945 DFT components: N(Alpha) : 39.000010716694 electrons N(Beta) : 39.000010716694 electrons N(Total) : 78.000021433388 electrons E(X) : -65.610258538010 Eh E(C) : -2.606374636131 Eh E(XC) : -68.216633174141 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.0140e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.7353e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.6522e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7827e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.2168e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.1434e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019724144 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -497.291867870373 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : 0.000236039 0.000119861 0.000085066 2 C : 0.000275995 -0.000050438 -0.000014858 3 O : 0.000213585 -0.000145321 -0.000075660 4 C : 0.000278574 -0.000129424 -0.000060345 5 C : 0.000189595 0.000075754 0.000055835 6 C : -0.000024411 0.000049391 0.000027941 7 C : -0.000137853 -0.000226522 -0.000139412 8 C : -0.000290030 -0.000209505 -0.000138290 9 C : -0.000331905 0.000010508 -0.000012444 10 C : -0.000258883 0.000229406 0.000119278 11 C : -0.000081458 0.000285318 0.000162049 12 H : 0.000054900 0.000003938 0.000005239 13 H : 0.000070562 -0.000077133 -0.000041635 14 H : 0.000068685 0.000054524 0.000036180 15 H : -0.000025203 -0.000113726 -0.000067538 16 H : -0.000069108 -0.000081540 -0.000051411 17 H : -0.000108953 0.000002332 -0.000004748 18 H : -0.000064835 0.000084269 0.000045494 19 H : 0.000004703 0.000118309 0.000069259 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 ... 0.0010352897 RMS gradient ... 0.0001371275 MAX gradient ... 0.0003319046 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.000119452 -0.000196106 -0.000006274 2 C : 0.000173174 0.000006453 -0.000144595 3 O : -0.000136456 0.000108896 0.000079976 4 C : 0.000118618 0.000177127 0.000275909 5 C : 0.000053186 -0.000108571 -0.000172311 6 C : -0.000082154 0.000010741 -0.000030457 7 C : 0.000099528 0.000050338 0.000042008 8 C : 0.000017437 0.000043466 0.000025697 9 C : -0.000068904 0.000070746 0.000038529 10 C : 0.000053253 -0.000083482 -0.000048279 11 C : -0.000008283 -0.000064486 -0.000042470 12 H : -0.000041950 0.000019285 -0.000050373 13 H : -0.000055466 0.000022927 0.000021323 14 H : 0.000033295 -0.000023787 0.000044982 15 H : -0.000047634 -0.000028345 -0.000025085 16 H : 0.000009983 -0.000016229 -0.000007699 17 H : -0.000007682 -0.000032395 -0.000021180 18 H : 0.000019653 0.000024367 0.000012604 19 H : -0.000010145 0.000019056 0.000007696 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000404657 -0.0000749275 -0.0000411586 Norm of the Cartesian gradient ... 0.0006168300 RMS gradient ... 0.0000817011 MAX gradient ... 0.0002759087 ------- TIMINGS ------- Total SCF gradient time .... 0.554 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.023 sec ( 4.1%) RI-J Coulomb gradient .... 0.141 sec ( 25.4%) XC gradient .... 0.363 sec ( 65.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 Number of internal coordinates .... 85 Current Energy .... -497.291867870 Eh Current gradient norm .... 0.000616830 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 .... 0.999958837 Lowest eigenvalues of augmented Hessian: -0.000001558 0.009781445 0.016177503 0.021449398 0.025155562 Length of the computed step .... 0.009073642 The final length of the internal step .... 0.009073642 Converting the step to Cartesian space: Initial RMS(Int)= 0.0009841746 Transforming coordinates: Iter 0: RMS(Cart)= 0.0016860733 RMS(Int)= 0.9637936284 done Storing new coordinates .... done The predicted energy change is .... -0.000000779 Previously predicted energy change .... -0.000006840 Actually observed energy change .... -0.000008048 Ratio of predicted to observed change .... 1.176550632 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000080479 0.0000050000 NO RMS gradient 0.0000556285 0.0001000000 YES MAX gradient 0.0002213370 0.0003000000 YES RMS step 0.0009841746 0.0020000000 YES MAX step 0.0050826679 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.05 Max(Dihed) 0.29 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3646 -0.000221 0.0002 1.3649 2. B(O 2,C 1) 1.2217 -0.000190 0.0001 1.2218 3. B(C 3,C 1) 1.4749 -0.000138 -0.0000 1.4749 4. B(C 4,C 3) 1.3581 -0.000197 0.0001 1.3581 5. B(C 5,C 4) 1.4631 0.000028 0.0000 1.4632 6. B(C 6,C 5) 1.4169 -0.000055 0.0000 1.4169 7. B(C 7,C 6) 1.3977 0.000011 -0.0000 1.3977 8. B(C 8,C 7) 1.4069 0.000002 -0.0000 1.4069 9. B(C 9,C 8) 1.4033 -0.000035 0.0000 1.4033 10. B(C 10,C 9) 1.4005 -0.000035 0.0000 1.4005 11. B(C 10,C 5) 1.4156 -0.000062 0.0000 1.4156 12. B(H 11,O 0) 0.9807 -0.000043 0.0001 0.9808 13. B(H 12,C 3) 1.1002 -0.000012 0.0000 1.1002 14. B(H 13,C 4) 1.1031 0.000016 -0.0000 1.1031 15. B(H 14,C 6) 1.1000 0.000009 -0.0000 1.1000 16. B(H 15,C 7) 1.1007 0.000011 -0.0000 1.1006 17. B(H 16,C 8) 1.1006 0.000008 0.0000 1.1006 18. B(H 17,C 9) 1.1006 0.000014 -0.0000 1.1006 19. B(H 18,C 10) 1.1014 0.000013 -0.0000 1.1014 20. A(C 1,O 0,H 11) 104.75 -0.000022 -0.05 104.70 21. A(O 0,C 1,O 2) 122.19 0.000089 -0.03 122.16 22. A(O 0,C 1,C 3) 113.62 -0.000135 0.04 113.66 23. A(O 2,C 1,C 3) 124.19 0.000047 -0.00 124.18 24. A(C 1,C 3,H 12) 113.43 0.000009 -0.01 113.42 25. A(C 4,C 3,H 12) 122.45 -0.000119 0.04 122.49 26. A(C 1,C 3,C 4) 124.11 0.000110 -0.03 124.09 27. A(C 3,C 4,C 5) 127.20 -0.000024 0.00 127.20 28. A(C 3,C 4,H 13) 117.11 -0.000021 0.01 117.12 29. A(C 5,C 4,H 13) 115.70 0.000045 -0.02 115.68 30. A(C 4,C 5,C 10) 118.79 0.000005 0.00 118.79 31. A(C 4,C 5,C 6) 123.05 0.000015 -0.01 123.04 32. A(C 6,C 5,C 10) 118.16 -0.000021 0.01 118.17 33. A(C 5,C 6,C 7) 120.73 -0.000009 0.00 120.73 34. A(C 7,C 6,H 14) 119.48 -0.000058 0.03 119.50 35. A(C 5,C 6,H 14) 119.79 0.000067 -0.03 119.77 36. A(C 8,C 7,H 15) 119.95 -0.000003 -0.00 119.95 37. A(C 6,C 7,H 15) 119.70 -0.000039 0.01 119.71 38. A(C 6,C 7,C 8) 120.35 0.000042 -0.01 120.34 39. A(C 9,C 8,H 16) 120.23 0.000077 -0.02 120.20 40. A(C 7,C 8,H 16) 120.08 -0.000003 0.01 120.09 41. A(C 7,C 8,C 9) 119.69 -0.000075 0.02 119.71 42. A(C 10,C 9,H 17) 119.88 -0.000048 0.01 119.89 43. A(C 8,C 9,H 17) 120.17 0.000015 -0.01 120.16 44. A(C 8,C 9,C 10) 119.95 0.000033 -0.01 119.95 45. A(C 9,C 10,H 18) 120.00 -0.000035 0.01 120.01 46. A(C 5,C 10,H 18) 118.89 0.000005 -0.01 118.88 47. A(C 5,C 10,C 9) 121.11 0.000030 -0.01 121.11 48. D(C 3,C 1,O 0,H 11) -179.78 0.000036 -0.09 -179.87 49. D(O 2,C 1,O 0,H 11) 0.22 0.000058 -0.11 0.11 50. D(C 4,C 3,C 1,O 2) -179.36 0.000039 -0.28 -179.64 51. D(C 4,C 3,C 1,O 0) 0.63 0.000061 -0.29 0.34 52. D(H 12,C 3,C 1,O 0) -179.67 0.000009 -0.16 -179.83 53. D(H 12,C 3,C 1,O 2) 0.34 -0.000013 -0.14 0.20 54. D(C 5,C 4,C 3,C 1) 179.76 -0.000061 0.12 179.88 55. D(H 13,C 4,C 3,C 1) -0.25 -0.000069 0.13 -0.12 56. D(H 13,C 4,C 3,H 12) -179.92 -0.000013 -0.01 -179.94 57. D(C 5,C 4,C 3,H 12) 0.09 -0.000005 -0.02 0.06 58. D(C 10,C 5,C 4,H 13) 0.24 0.000005 -0.01 0.23 59. D(C 6,C 5,C 4,H 13) -179.75 0.000005 -0.01 -179.76 60. D(C 6,C 5,C 4,C 3) 0.24 -0.000003 -0.00 0.24 61. D(C 10,C 5,C 4,C 3) -179.76 -0.000003 0.00 -179.76 62. D(C 7,C 6,C 5,C 4) 179.99 -0.000002 0.01 180.00 63. D(H 14,C 6,C 5,C 10) -179.99 -0.000003 0.01 -179.98 64. D(H 14,C 6,C 5,C 4) 0.00 -0.000003 0.01 0.01 65. D(C 7,C 6,C 5,C 10) -0.00 -0.000002 0.00 0.00 66. D(H 15,C 7,C 6,H 14) -0.00 0.000002 -0.00 -0.01 67. D(H 15,C 7,C 6,C 5) -179.99 0.000000 -0.00 -179.99 68. D(C 8,C 7,C 6,H 14) 180.00 0.000002 -0.00 179.99 69. D(C 8,C 7,C 6,C 5) 0.01 0.000001 -0.00 0.00 70. D(H 16,C 8,C 7,H 15) -0.00 -0.000000 0.00 -0.00 71. D(H 16,C 8,C 7,C 6) 180.00 -0.000000 0.00 180.00 72. D(C 9,C 8,C 7,H 15) 180.00 0.000001 -0.00 180.00 73. D(C 9,C 8,C 7,C 6) -0.00 0.000001 -0.00 -0.00 74. D(H 17,C 9,C 8,H 16) 0.00 0.000000 -0.00 0.00 75. D(H 17,C 9,C 8,C 7) 180.00 -0.000001 0.00 180.00 76. D(C 10,C 9,C 8,H 16) 179.99 -0.000000 -0.00 179.99 77. D(C 10,C 9,C 8,C 7) -0.01 -0.000001 0.00 -0.01 78. D(C 9,C 10,C 5,C 4) 180.00 0.000001 -0.00 179.99 79. D(H 18,C 10,C 9,H 17) -0.00 0.000000 -0.00 -0.00 80. D(H 18,C 10,C 9,C 8) -180.00 0.000000 -0.00 -180.00 81. D(C 5,C 10,C 9,H 17) -180.00 -0.000000 0.00 -179.99 82. D(C 5,C 10,C 9,C 8) 0.01 0.000000 0.00 0.02 83. D(H 18,C 10,C 5,C 6) -180.00 0.000001 -0.00 -180.00 84. D(H 18,C 10,C 5,C 4) 0.01 0.000001 -0.00 0.00 85. D(C 9,C 10,C 5,C 6) -0.01 0.000001 -0.00 -0.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 2.882 %) Internal coordinates : 0.000 s ( 2.427 %) B/P matrices and projection : 0.001 s (38.827 %) Hessian update/contruction : 0.000 s (11.223 %) Making the step : 0.001 s (27.048 %) Converting the step to Cartesian: 0.000 s ( 2.275 %) Storing new data : 0.000 s ( 1.011 %) Checking convergence : 0.000 s ( 1.416 %) Final printing : 0.000 s (12.791 %) Total time : 0.002 s Time for energy+gradient : 4.457 s Time for complete geometry iter : 5.090 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 3.831785 0.469799 0.493761 C 3.409376 -0.635330 -0.186757 O 4.190604 -1.460034 -0.636670 C 1.943094 -0.724903 -0.318137 C 1.076847 0.196649 0.176703 C -0.383278 0.177552 0.084177 C -1.103086 -0.858634 -0.560656 C -2.499166 -0.828225 -0.620617 C -3.212399 0.236080 -0.039254 C -2.515999 1.271055 0.603491 C -1.117082 1.240379 0.663694 H 4.809950 0.398870 0.501084 H 1.606805 -1.618581 -0.864625 H 1.510808 1.059659 0.709362 H -0.559336 -1.697466 -1.019715 H -3.041346 -1.642076 -1.125685 H -4.311699 0.255891 -0.088910 H -3.066438 2.107188 1.060785 H -0.569439 2.052125 1.167971 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 7.241025 0.887792 0.933072 1 C 6.0000 0 12.011 6.442788 -1.200599 -0.352919 2 O 8.0000 0 15.999 7.919093 -2.759065 -1.203133 3 C 6.0000 0 12.011 3.671916 -1.369867 -0.601192 4 C 6.0000 0 12.011 2.034946 0.371612 0.333921 5 C 6.0000 0 12.011 -0.724291 0.335525 0.159072 6 C 6.0000 0 12.011 -2.084531 -1.622584 -1.059486 7 C 6.0000 0 12.011 -4.722739 -1.565118 -1.172797 8 C 6.0000 0 12.011 -6.070554 0.446126 -0.074180 9 C 6.0000 0 12.011 -4.754549 2.401946 1.140432 10 C 6.0000 0 12.011 -2.110979 2.343976 1.254201 11 H 1.0000 0 1.008 9.089488 0.753755 0.946912 12 H 1.0000 0 1.008 3.036422 -3.058675 -1.633904 13 H 1.0000 0 1.008 2.855013 2.002466 1.340500 14 H 1.0000 0 1.008 -1.056991 -3.207746 -1.926983 15 H 1.0000 0 1.008 -5.747312 -3.103073 -2.127236 16 H 1.0000 0 1.008 -8.147930 0.483565 -0.168016 17 H 1.0000 0 1.008 -5.794728 3.982008 2.004592 18 H 1.0000 0 1.008 -1.076085 3.877955 2.207145 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.364860287886 0.00000000 0.00000000 O 2 1 0 1.221832982059 122.15699070 0.00000000 C 2 1 3 1.474878482140 113.65787213 180.02074980 C 4 2 1 1.358126768707 124.08633675 0.34001533 C 5 4 2 1.463178766060 127.19990918 179.87812524 C 6 5 4 1.416903797910 123.04365782 0.24256697 C 7 6 5 1.397697274613 120.73310396 179.99573554 C 8 7 6 1.406921448824 120.33735881 0.00000000 C 9 8 7 1.403305849848 119.70994512 0.00000000 C 10 9 8 1.400548128931 119.94794686 0.00000000 H 1 2 3 0.980760281304 104.70454437 0.10923512 H 4 2 1 1.100181797092 113.41983891 180.17247556 H 5 4 2 1.103102314933 117.12133007 359.88096731 H 7 6 5 1.100017764689 119.76669099 0.00000000 H 8 7 6 1.100639002607 119.71153022 180.00586429 H 9 8 7 1.100599300499 120.08745300 179.99849124 H 10 9 8 1.100553779879 120.16154124 180.00082141 H 11 10 9 1.101425905890 120.01134211 180.00421131 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.579212155169 0.00000000 0.00000000 O 2 1 0 2.308929717483 122.15699070 0.00000000 C 2 1 3 2.787116412058 113.65787213 180.02074980 C 4 2 1 2.566487648004 124.08633675 0.34001533 C 5 4 2 2.765007152822 127.19990918 179.87812524 C 6 5 4 2.677560136162 123.04365782 0.24256697 C 7 6 5 2.641265067147 120.73310396 179.99573554 C 8 7 6 2.658696230218 120.33735881 0.00000000 C 9 8 7 2.651863738342 119.70994512 0.00000000 C 10 9 8 2.646652401056 119.94794686 0.00000000 H 1 2 3 1.853368334693 104.70454437 0.10923512 H 4 2 1 2.079042294029 113.41983891 180.17247556 H 5 4 2 2.084561272918 117.12133007 359.88096731 H 7 6 5 2.078732317711 119.76669099 0.00000000 H 8 7 6 2.079906287240 119.71153022 180.00586429 H 9 8 7 2.079831261129 120.08745300 179.99849124 H 10 9 8 2.079745239623 120.16154124 180.00082141 H 11 10 9 2.081393318938 120.01134211 180.00421131 ************************************************************ * 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 ... 19 Number of basis functions ... 194 Number of shells ... 90 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 ... 627 # of shells in Aux-J ... 205 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3476 Total number of primitive shell pairs ... 15045 Primitive shell pairs kept ... 9016 la=0 lb=0: 1049 shell pairs la=1 lb=0: 1271 shell pairs la=1 lb=1: 403 shell pairs la=2 lb=0: 436 shell pairs la=2 lb=1: 268 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 194 fit in memory :Max Core in MB = 4096.00 MB in use = 8.12 MB left = 4087.88 MB needed = 0.58 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.786270299479 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.170e-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 ... 92038 Total number of batches ... 1447 Average number of points per batch ... 63 Average number of grid points per atom ... 4844 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: 24.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2721296373673567 0.00e+00 1.75e-04 1.55e-03 1.75e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -497.2721440923360205 -1.45e-05 6.04e-05 5.11e-04 1.57e-04 0.2 3 -497.2721451472052649 -1.05e-06 2.52e-05 2.21e-04 4.08e-05 0.1 4 -497.2721449545058476 1.93e-07 1.92e-05 2.11e-04 1.13e-04 0.1 5 -497.2721451891119386 -2.35e-07 1.02e-05 1.42e-04 2.76e-05 0.1 6 -497.2721451642590864 2.49e-08 6.92e-06 8.75e-05 5.27e-05 0.1 7 -497.2721452016147623 -3.74e-08 2.87e-06 3.20e-05 6.52e-06 0.1 8 -497.2721451988816170 2.73e-09 1.84e-06 1.99e-05 9.06e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -497.27214519868176 Eh -13531.46300 eV Components: Nuclear Repulsion : 525.78627029947950 Eh 14307.37179 eV Electronic Energy : -1023.05841549816125 Eh -27838.83478 eV One Electron Energy: -1717.20419027081562 Eh -46727.50160 eV Two Electron Energy: 694.14577477265436 Eh 18888.66681 eV Virial components: Potential Energy : -989.68684610574792 Eh -26930.74822 eV Kinetic Energy : 492.41470090706622 Eh 13399.28522 eV Virial Ratio : 2.00986453954902 DFT components: N(Alpha) : 39.000010659472 electrons N(Beta) : 39.000010659472 electrons N(Total) : 78.000021318945 electrons E(X) : -65.609974121259 Eh E(C) : -2.606352490812 Eh E(XC) : -68.216326612072 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.7331e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9914e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8373e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1490e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.0636e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1616e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019723783 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -497.291868981435 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : 0.000236139 0.000120145 0.000084681 2 C : 0.000276001 -0.000050469 -0.000014727 3 O : 0.000213576 -0.000145595 -0.000075060 4 C : 0.000278533 -0.000129358 -0.000060639 5 C : 0.000189568 0.000075819 0.000055567 6 C : -0.000024432 0.000049420 0.000027907 7 C : -0.000137867 -0.000226475 -0.000139477 8 C : -0.000290036 -0.000209529 -0.000138309 9 C : -0.000331883 0.000010459 -0.000012371 10 C : -0.000258886 0.000229342 0.000119422 11 C : -0.000081427 0.000285271 0.000162172 12 H : 0.000054813 0.000003890 0.000005265 13 H : 0.000070581 -0.000077126 -0.000041695 14 H : 0.000068681 0.000054561 0.000036120 15 H : -0.000025170 -0.000113677 -0.000067557 16 H : -0.000069109 -0.000081531 -0.000051418 17 H : -0.000108953 0.000002330 -0.000004717 18 H : -0.000064839 0.000084241 0.000045535 19 H : 0.000004709 0.000118282 0.000069302 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 ... 0.0010352922 RMS gradient ... 0.0001371278 MAX gradient ... 0.0003318826 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.000054258 -0.000008608 0.000046014 2 C : -0.000056264 -0.000010501 -0.000045697 3 O : 0.000009550 0.000027376 0.000008088 4 C : 0.000058369 0.000096314 0.000128782 5 C : 0.000109016 -0.000072405 -0.000094513 6 C : -0.000088096 0.000006673 -0.000014313 7 C : 0.000050361 0.000038099 0.000028032 8 C : -0.000002937 0.000014856 0.000008216 9 C : -0.000027028 0.000017629 0.000008239 10 C : 0.000022831 -0.000032416 -0.000020603 11 C : -0.000019354 -0.000036697 -0.000024950 12 H : 0.000008782 -0.000034624 -0.000053311 13 H : -0.000019085 -0.000000938 0.000007133 14 H : -0.000003675 -0.000003541 0.000027983 15 H : -0.000008077 -0.000008800 -0.000009080 16 H : 0.000003249 -0.000007042 -0.000002651 17 H : -0.000003374 -0.000007691 -0.000005989 18 H : 0.000015057 0.000013999 0.000005627 19 H : 0.000004934 0.000008315 0.000002993 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000263418 -0.0000681299 -0.0000372688 Norm of the Cartesian gradient ... 0.0003025923 RMS gradient ... 0.0000400793 MAX gradient ... 0.0001287817 ------- TIMINGS ------- Total SCF gradient time .... 0.665 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.025 sec ( 3.7%) RI-J Coulomb gradient .... 0.130 sec ( 19.5%) XC gradient .... 0.472 sec ( 70.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 Number of internal coordinates .... 85 Current Energy .... -497.291868981 Eh Current gradient norm .... 0.000302592 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 .... 0.999970002 Lowest eigenvalues of augmented Hessian: -0.000000637 0.006892553 0.016203307 0.020696840 0.025160047 Length of the computed step .... 0.007745856 The final length of the internal step .... 0.007745856 Converting the step to Cartesian space: Initial RMS(Int)= 0.0008401560 Transforming coordinates: Iter 0: RMS(Cart)= 0.0015960100 RMS(Int)= 0.6815028390 done Storing new coordinates .... done The predicted energy change is .... -0.000000319 Previously predicted energy change .... -0.000000779 Actually observed energy change .... -0.000001111 Ratio of predicted to observed change .... 1.426373599 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000011111 0.0000050000 YES RMS gradient 0.0000271522 0.0001000000 YES MAX gradient 0.0001135908 0.0003000000 YES RMS step 0.0008401560 0.0020000000 YES MAX step 0.0043355512 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.03 Max(Dihed) 0.25 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3649 -0.000053 0.0001 1.3650 2. B(O 2,C 1) 1.2218 -0.000015 0.0000 1.2219 3. B(C 3,C 1) 1.4749 -0.000097 0.0001 1.4750 4. B(C 4,C 3) 1.3581 -0.000114 0.0001 1.3582 5. B(C 5,C 4) 1.4632 0.000054 -0.0001 1.4631 6. B(C 6,C 5) 1.4169 -0.000045 0.0000 1.4170 7. B(C 7,C 6) 1.3977 0.000016 -0.0000 1.3977 8. B(C 8,C 7) 1.4069 0.000001 -0.0000 1.4069 9. B(C 9,C 8) 1.4033 -0.000008 0.0000 1.4033 10. B(C 10,C 9) 1.4005 -0.000023 0.0000 1.4006 11. B(C 10,C 5) 1.4156 -0.000040 0.0000 1.4156 12. B(H 11,O 0) 0.9808 0.000011 -0.0000 0.9807 13. B(H 12,C 3) 1.1002 0.000003 -0.0000 1.1002 14. B(H 13,C 4) 1.1031 0.000009 -0.0000 1.1031 15. B(H 14,C 6) 1.1000 0.000006 -0.0000 1.1000 16. B(H 15,C 7) 1.1006 0.000005 -0.0000 1.1006 17. B(H 16,C 8) 1.1006 0.000003 0.0000 1.1006 18. B(H 17,C 9) 1.1006 0.000005 -0.0000 1.1005 19. B(H 18,C 10) 1.1014 0.000010 -0.0000 1.1014 20. A(C 1,O 0,H 11) 104.70 -0.000105 -0.00 104.70 21. A(O 0,C 1,O 2) 122.16 -0.000028 -0.01 122.15 22. A(O 0,C 1,C 3) 113.66 -0.000000 0.01 113.67 23. A(O 2,C 1,C 3) 124.19 0.000029 -0.00 124.18 24. A(C 1,C 3,H 12) 113.42 -0.000011 -0.00 113.42 25. A(C 4,C 3,H 12) 122.49 -0.000050 0.03 122.52 26. A(C 1,C 3,C 4) 124.09 0.000061 -0.02 124.06 27. A(C 3,C 4,C 5) 127.20 -0.000021 0.01 127.21 28. A(C 3,C 4,H 13) 117.12 0.000017 0.00 117.12 29. A(C 5,C 4,H 13) 115.68 0.000004 -0.01 115.67 30. A(C 4,C 5,C 10) 118.79 0.000010 -0.00 118.79 31. A(C 4,C 5,C 6) 123.04 -0.000004 -0.00 123.04 32. A(C 6,C 5,C 10) 118.17 -0.000005 0.00 118.17 33. A(C 5,C 6,C 7) 120.73 0.000001 0.00 120.73 34. A(C 7,C 6,H 14) 119.50 -0.000014 0.01 119.51 35. A(C 5,C 6,H 14) 119.77 0.000013 -0.01 119.75 36. A(C 8,C 7,H 15) 119.95 0.000002 -0.00 119.95 37. A(C 6,C 7,H 15) 119.71 -0.000011 0.01 119.72 38. A(C 6,C 7,C 8) 120.34 0.000009 -0.01 120.33 39. A(C 9,C 8,H 16) 120.20 0.000027 -0.01 120.19 40. A(C 7,C 8,H 16) 120.09 0.000007 0.00 120.09 41. A(C 7,C 8,C 9) 119.71 -0.000033 0.01 119.72 42. A(C 10,C 9,H 17) 119.89 -0.000027 0.01 119.90 43. A(C 8,C 9,H 17) 120.16 0.000015 -0.01 120.16 44. A(C 8,C 9,C 10) 119.95 0.000012 -0.00 119.94 45. A(C 9,C 10,H 18) 120.01 -0.000008 0.01 120.02 46. A(C 5,C 10,H 18) 118.88 -0.000008 -0.00 118.88 47. A(C 5,C 10,C 9) 121.11 0.000016 -0.00 121.10 48. D(C 3,C 1,O 0,H 11) -179.87 0.000030 -0.10 -179.97 49. D(O 2,C 1,O 0,H 11) 0.11 0.000023 -0.09 0.02 50. D(C 4,C 3,C 1,O 2) -179.64 0.000034 -0.25 -179.89 51. D(C 4,C 3,C 1,O 0) 0.34 0.000026 -0.24 0.10 52. D(H 12,C 3,C 1,O 0) -179.83 -0.000002 -0.12 -179.95 53. D(H 12,C 3,C 1,O 2) 0.19 0.000006 -0.13 0.06 54. D(C 5,C 4,C 3,C 1) 179.88 -0.000033 0.11 179.99 55. D(H 13,C 4,C 3,C 1) -0.12 -0.000035 0.11 -0.00 56. D(H 13,C 4,C 3,H 12) -179.94 -0.000005 -0.01 -179.95 57. D(C 5,C 4,C 3,H 12) 0.06 -0.000003 -0.02 0.04 58. D(C 10,C 5,C 4,H 13) 0.23 0.000005 -0.03 0.21 59. D(C 6,C 5,C 4,H 13) -179.76 0.000003 -0.02 -179.78 60. D(C 6,C 5,C 4,C 3) 0.24 0.000001 -0.01 0.23 61. D(C 10,C 5,C 4,C 3) -179.76 0.000003 -0.02 -179.78 62. D(C 7,C 6,C 5,C 4) 180.00 0.000000 0.00 180.00 63. D(H 14,C 6,C 5,C 10) -179.98 -0.000002 0.01 -179.98 64. D(H 14,C 6,C 5,C 4) 0.01 -0.000001 0.00 0.01 65. D(C 7,C 6,C 5,C 10) 0.00 -0.000002 0.01 0.01 66. D(H 15,C 7,C 6,H 14) -0.01 0.000002 -0.01 -0.01 67. D(H 15,C 7,C 6,C 5) -179.99 0.000001 -0.00 -180.00 68. D(C 8,C 7,C 6,H 14) 179.99 0.000002 -0.01 179.98 69. D(C 8,C 7,C 6,C 5) 0.00 0.000001 -0.00 -0.00 70. D(H 16,C 8,C 7,H 15) -0.00 -0.000000 0.00 -0.00 71. D(H 16,C 8,C 7,C 6) 180.00 -0.000001 0.00 180.00 72. D(C 9,C 8,C 7,H 15) 180.00 0.000000 -0.00 180.00 73. D(C 9,C 8,C 7,C 6) -0.00 -0.000000 0.00 -0.00 74. D(H 17,C 9,C 8,H 16) 0.00 -0.000000 0.00 0.00 75. D(H 17,C 9,C 8,C 7) -180.00 -0.000001 0.00 -180.00 76. D(C 10,C 9,C 8,H 16) 179.99 -0.000001 0.00 179.99 77. D(C 10,C 9,C 8,C 7) -0.01 -0.000001 0.00 -0.00 78. D(C 9,C 10,C 5,C 4) 179.99 -0.000001 0.00 180.00 79. D(H 18,C 10,C 9,H 17) -0.00 -0.000000 0.00 -0.00 80. D(H 18,C 10,C 9,C 8) -180.00 -0.000000 0.00 -180.00 81. D(C 5,C 10,C 9,H 17) -179.99 0.000001 -0.00 -180.00 82. D(C 5,C 10,C 9,C 8) 0.02 0.000001 -0.00 0.01 83. D(H 18,C 10,C 5,C 6) 180.00 0.000001 -0.00 179.99 84. D(H 18,C 10,C 5,C 4) 0.00 -0.000000 -0.00 0.00 85. D(C 9,C 10,C 5,C 6) -0.01 0.000000 -0.00 -0.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.871 %) Internal coordinates : 0.000 s ( 0.920 %) B/P matrices and projection : 0.001 s (35.866 %) Hessian update/contruction : 0.000 s (11.762 %) Making the step : 0.001 s (30.881 %) Converting the step to Cartesian: 0.000 s ( 2.517 %) Storing new data : 0.000 s ( 1.162 %) Checking convergence : 0.000 s ( 1.355 %) Final printing : 0.000 s (14.666 %) Total time : 0.002 s Time for energy+gradient : 4.605 s Time for complete geometry iter : 5.126 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 3.831727 0.471382 0.491721 C 3.409336 -0.635482 -0.186232 O 4.190664 -1.462133 -0.632505 C 1.943102 -0.724602 -0.319468 C 1.076800 0.196896 0.175678 C -0.383302 0.177715 0.083659 C -1.103222 -0.858421 -0.561241 C -2.499306 -0.828171 -0.620783 C -3.212335 0.235918 -0.038795 C -2.515951 1.270829 0.604127 C -1.116983 1.240334 0.663830 H 4.809739 0.398877 0.501966 H 1.607262 -1.618617 -0.865668 H 1.510769 1.060013 0.708119 H -0.559280 -1.696975 -1.020567 H -3.041667 -1.641854 -1.125901 H -4.311657 0.255766 -0.087980 H -3.066519 2.106621 1.061855 H -0.569176 2.051902 1.168186 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 7.240915 0.890783 0.929217 1 C 6.0000 0 12.011 6.442711 -1.200886 -0.351927 2 O 8.0000 0 15.999 7.919207 -2.763031 -1.195261 3 C 6.0000 0 12.011 3.671932 -1.369299 -0.603707 4 C 6.0000 0 12.011 2.034858 0.372080 0.331983 5 C 6.0000 0 12.011 -0.724335 0.335832 0.158093 6 C 6.0000 0 12.011 -2.084787 -1.622180 -1.060592 7 C 6.0000 0 12.011 -4.723005 -1.565016 -1.173109 8 C 6.0000 0 12.011 -6.070433 0.445821 -0.073312 9 C 6.0000 0 12.011 -4.754458 2.401518 1.141634 10 C 6.0000 0 12.011 -2.110792 2.343892 1.254457 11 H 1.0000 0 1.008 9.089089 0.753767 0.948578 12 H 1.0000 0 1.008 3.037284 -3.058743 -1.635875 13 H 1.0000 0 1.008 2.854939 2.003134 1.338151 14 H 1.0000 0 1.008 -1.056886 -3.206818 -1.928593 15 H 1.0000 0 1.008 -5.747917 -3.102654 -2.127645 16 H 1.0000 0 1.008 -8.147850 0.483327 -0.166258 17 H 1.0000 0 1.008 -5.794880 3.980937 2.006615 18 H 1.0000 0 1.008 -1.075587 3.877534 2.207551 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.364983780616 0.00000000 0.00000000 O 2 1 0 1.221877887318 122.14975668 0.00000000 C 2 1 3 1.474969273136 113.67050624 180.00859399 C 4 2 1 1.358236926661 124.06356549 0.10449776 C 5 4 2 1.463124457677 127.20540265 179.98643101 C 6 5 4 1.416953413201 123.04087907 0.22780602 C 7 6 5 1.397681276394 120.73435052 179.99719089 C 8 7 6 1.406913346044 120.32946115 0.00000000 C 9 8 7 1.403331043631 119.72175474 0.00000000 C 10 9 8 1.400573165580 119.94316234 0.00000000 H 1 2 3 0.980749176964 104.70391506 0.00000000 H 4 2 1 1.100175613710 113.41568999 180.05318967 H 5 4 2 1.103083145013 117.12275696 0.00000000 H 7 6 5 1.100012075191 119.75190799 0.00000000 H 8 7 6 1.100626940412 119.71999075 180.00276582 H 9 8 7 1.100600367123 120.09051301 180.00103748 H 10 9 8 1.100540596874 120.15588421 180.00413773 H 11 10 9 1.101412606249 120.01817874 180.00450368 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.579445522609 0.00000000 0.00000000 O 2 1 0 2.309014576125 122.14975668 0.00000000 C 2 1 3 2.787287982177 113.67050624 180.00859399 C 4 2 1 2.566695816368 124.06356549 0.10449776 C 5 4 2 2.764904524852 127.20540265 179.98643101 C 6 5 4 2.677653895475 123.04087907 0.22780602 C 7 6 5 2.641234834894 120.73435052 179.99719089 C 8 7 6 2.658680918182 120.32946115 0.00000000 C 9 8 7 2.651911347693 119.72175474 0.00000000 C 10 9 8 2.646699713466 119.94316234 0.00000000 H 1 2 3 1.853347350532 104.70391506 0.00000000 H 4 2 1 2.079030609130 113.41568999 180.05318967 H 5 4 2 2.084525047019 117.12275696 0.00000000 H 7 6 5 2.078721566117 119.75190799 0.00000000 H 8 7 6 2.079883492995 119.71999075 180.00276582 H 9 8 7 2.079833276756 120.09051301 180.00103748 H 10 9 8 2.079720327355 120.15588421 180.00413773 H 11 10 9 2.081368186259 120.01817874 180.00450368 ************************************************************ * 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 ... 19 Number of basis functions ... 194 Number of shells ... 90 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 ... 627 # of shells in Aux-J ... 205 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3476 Total number of primitive shell pairs ... 15045 Primitive shell pairs kept ... 9016 la=0 lb=0: 1049 shell pairs la=1 lb=0: 1271 shell pairs la=1 lb=1: 403 shell pairs la=2 lb=0: 436 shell pairs la=2 lb=1: 268 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 194 fit in memory :Max Core in MB = 4096.00 MB in use = 8.12 MB left = 4087.88 MB needed = 0.58 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.776896776513 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.170e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 92039 Total number of batches ... 1448 Average number of points per batch ... 63 Average number of grid points per atom ... 4844 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: 24.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2721326991821797 0.00e+00 1.52e-04 1.29e-03 1.62e-04 0.2 *** Restarting incremental Fock matrix formation *** 2 -497.2721448838850620 -1.22e-05 5.32e-05 4.61e-04 1.46e-04 0.1 3 -497.2721457834883267 -9.00e-07 1.63e-05 1.63e-04 3.25e-05 0.1 4 -497.2721456951941263 8.83e-08 1.24e-05 1.54e-04 9.03e-05 0.1 5 -497.2721458022107299 -1.07e-07 6.72e-06 5.07e-05 1.61e-05 0.1 6 -497.2721457899589268 1.23e-08 4.75e-06 3.78e-05 1.98e-05 0.1 7 -497.2721458080703769 -1.81e-08 2.56e-06 2.13e-05 6.61e-06 0.1 8 -497.2721458032306145 4.84e-09 1.71e-06 1.71e-05 8.09e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -497.27214580744544 Eh -13531.46301 eV Components: Nuclear Repulsion : 525.77689677651290 Eh 14307.11672 eV Electronic Energy : -1023.04904258395834 Eh -27838.57973 eV One Electron Energy: -1717.18575041962595 Eh -46726.99982 eV Two Electron Energy: 694.13670783566761 Eh 18888.42009 eV Virial components: Potential Energy : -989.68591473217248 Eh -26930.72287 eV Kinetic Energy : 492.41376892472704 Eh 13399.25986 eV Virial Ratio : 2.00986645213705 DFT components: N(Alpha) : 39.000010507501 electrons N(Beta) : 39.000010507501 electrons N(Total) : 78.000021015003 electrons E(X) : -65.609770146579 Eh E(C) : -2.606336675863 Eh E(XC) : -68.216106822443 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.8398e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7054e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7101e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.9498e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.0860e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2692e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.019723545 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -497.291869351980 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : 0.000236153 0.000120398 0.000084363 2 C : 0.000275982 -0.000050513 -0.000014607 3 O : 0.000213571 -0.000145873 -0.000074508 4 C : 0.000278516 -0.000129306 -0.000060906 5 C : 0.000189575 0.000075902 0.000055245 6 C : -0.000024458 0.000049453 0.000027821 7 C : -0.000137892 -0.000226430 -0.000139564 8 C : -0.000290052 -0.000209539 -0.000138307 9 C : -0.000331875 0.000010417 -0.000012261 10 C : -0.000258880 0.000229284 0.000119595 11 C : -0.000081390 0.000285236 0.000162273 12 H : 0.000054812 0.000003874 0.000005319 13 H : 0.000070586 -0.000077133 -0.000041738 14 H : 0.000068694 0.000054593 0.000036034 15 H : -0.000025155 -0.000113637 -0.000067591 16 H : -0.000069113 -0.000081519 -0.000051419 17 H : -0.000108953 0.000002323 -0.000004675 18 H : -0.000064838 0.000084211 0.000045587 19 H : 0.000004717 0.000118259 0.000069340 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 ... 0.0010353017 RMS gradient ... 0.0001371291 MAX gradient ... 0.0003318746 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000020519 0.000073959 0.000055039 2 C : -0.000107227 -0.000010690 -0.000002727 3 O : 0.000054064 -0.000017701 -0.000017471 4 C : 0.000012276 -0.000010629 -0.000002107 5 C : 0.000061546 -0.000002392 -0.000009405 6 C : -0.000031664 0.000003559 -0.000004025 7 C : 0.000005885 0.000009832 0.000008807 8 C : -0.000012305 -0.000006257 -0.000006428 9 C : 0.000006382 -0.000015574 -0.000010290 10 C : -0.000008605 0.000008873 0.000003470 11 C : -0.000006197 0.000000448 -0.000002333 12 H : 0.000003348 -0.000038649 -0.000027819 13 H : 0.000003140 -0.000010640 0.000001998 14 H : -0.000022497 0.000005916 0.000008391 15 H : 0.000008709 0.000001538 0.000002087 16 H : 0.000000203 0.000000370 0.000000590 17 H : -0.000000824 0.000005554 0.000002330 18 H : 0.000007324 0.000004117 0.000000230 19 H : 0.000005922 -0.000001636 -0.000000338 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000226121 -0.0000642186 -0.0000388546 Norm of the Cartesian gradient ... 0.0001831599 RMS gradient ... 0.0000242601 MAX gradient ... 0.0001072271 ------- TIMINGS ------- Total SCF gradient time .... 0.567 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.031 sec ( 5.5%) RI-J Coulomb gradient .... 0.144 sec ( 25.3%) XC gradient .... 0.358 sec ( 63.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.7 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 .... 19 Number of internal coordinates .... 85 Current Energy .... -497.291869352 Eh Current gradient norm .... 0.000183160 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 .... 0.999997902 Lowest eigenvalues of augmented Hessian: -0.000000104 0.006200038 0.016167754 0.020550111 0.025155527 Length of the computed step .... 0.002048587 The final length of the internal step .... 0.002048587 Converting the step to Cartesian space: Initial RMS(Int)= 0.0002222005 Transforming coordinates: Iter 0: RMS(Cart)= 0.0004909762 RMS(Int)= 0.6814544507 done Storing new coordinates .... done The predicted energy change is .... -0.000000052 Previously predicted energy change .... -0.000000319 Actually observed energy change .... -0.000000371 Ratio of predicted to observed change .... 1.162945091 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000003705 0.0000050000 YES RMS gradient 0.0000167996 0.0001000000 YES MAX gradient 0.0000874230 0.0003000000 YES RMS step 0.0002222005 0.0020000000 YES MAX step 0.0011287400 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.02 Max(Dihed) 0.06 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) 1.3650 0.000050 -0.0000 1.3650 2. B(O 2,C 1) 1.2219 0.000053 -0.0000 1.2219 3. B(C 3,C 1) 1.4750 -0.000028 0.0001 1.4750 4. B(C 4,C 3) 1.3582 -0.000002 0.0000 1.3583 5. B(C 5,C 4) 1.4631 0.000025 -0.0000 1.4631 6. B(C 6,C 5) 1.4170 -0.000012 0.0000 1.4170 7. B(C 7,C 6) 1.3977 0.000009 -0.0000 1.3977 8. B(C 8,C 7) 1.4069 0.000001 -0.0000 1.4069 9. B(C 9,C 8) 1.4033 0.000013 -0.0000 1.4033 10. B(C 10,C 9) 1.4006 -0.000001 0.0000 1.4006 11. B(C 10,C 5) 1.4156 -0.000005 0.0000 1.4157 12. B(H 11,O 0) 0.9807 0.000006 -0.0000 0.9807 13. B(H 12,C 3) 1.1002 0.000007 -0.0000 1.1002 14. B(H 13,C 4) 1.1031 -0.000000 -0.0000 1.1031 15. B(H 14,C 6) 1.1000 0.000002 -0.0000 1.1000 16. B(H 15,C 7) 1.1006 -0.000001 -0.0000 1.1006 17. B(H 16,C 8) 1.1006 0.000001 -0.0000 1.1006 18. B(H 17,C 9) 1.1005 -0.000000 -0.0000 1.1005 19. B(H 18,C 10) 1.1014 0.000002 -0.0000 1.1014 20. A(C 1,O 0,H 11) 104.70 -0.000087 0.02 104.73 21. A(O 0,C 1,O 2) 122.15 -0.000057 0.01 122.16 22. A(O 0,C 1,C 3) 113.67 0.000054 -0.01 113.66 23. A(O 2,C 1,C 3) 124.18 0.000003 -0.00 124.18 24. A(C 1,C 3,H 12) 113.42 -0.000010 0.00 113.42 25. A(C 4,C 3,H 12) 122.52 0.000002 0.00 122.52 26. A(C 1,C 3,C 4) 124.06 0.000007 -0.00 124.06 27. A(C 3,C 4,C 5) 127.21 -0.000014 0.00 127.21 28. A(C 3,C 4,H 13) 117.12 0.000032 -0.01 117.12 29. A(C 5,C 4,H 13) 115.67 -0.000018 0.00 115.68 30. A(C 4,C 5,C 10) 118.79 0.000006 -0.00 118.79 31. A(C 4,C 5,C 6) 123.04 -0.000010 0.00 123.04 32. A(C 6,C 5,C 10) 118.17 0.000005 -0.00 118.17 33. A(C 5,C 6,C 7) 120.73 0.000005 -0.00 120.73 34. A(C 7,C 6,H 14) 119.51 0.000007 -0.00 119.51 35. A(C 5,C 6,H 14) 119.75 -0.000012 0.00 119.75 36. A(C 8,C 7,H 15) 119.95 0.000004 -0.00 119.95 37. A(C 6,C 7,H 15) 119.72 0.000005 0.00 119.72 38. A(C 6,C 7,C 8) 120.33 -0.000009 0.00 120.33 39. A(C 9,C 8,H 16) 120.19 -0.000008 -0.00 120.19 40. A(C 7,C 8,H 16) 120.09 0.000004 -0.00 120.09 41. A(C 7,C 8,C 9) 119.72 0.000004 0.00 119.72 42. A(C 10,C 9,H 17) 119.90 -0.000006 0.00 119.90 43. A(C 8,C 9,H 17) 120.16 0.000011 -0.00 120.15 44. A(C 8,C 9,C 10) 119.94 -0.000004 -0.00 119.94 45. A(C 9,C 10,H 18) 120.02 0.000006 -0.00 120.02 46. A(C 5,C 10,H 18) 118.88 -0.000006 0.00 118.88 47. A(C 5,C 10,C 9) 121.10 -0.000000 -0.00 121.10 48. D(C 3,C 1,O 0,H 11) -179.97 0.000009 -0.03 -180.00 49. D(O 2,C 1,O 0,H 11) 0.02 0.000001 -0.02 0.00 50. D(C 4,C 3,C 1,O 2) -179.89 0.000012 -0.06 -179.95 51. D(C 4,C 3,C 1,O 0) 0.10 0.000005 -0.06 0.05 52. D(H 12,C 3,C 1,O 0) -179.95 0.000001 -0.03 -179.98 53. D(H 12,C 3,C 1,O 2) 0.06 0.000008 -0.04 0.02 54. D(C 5,C 4,C 3,C 1) 179.99 -0.000006 0.03 180.01 55. D(H 13,C 4,C 3,C 1) -0.00 -0.000006 0.03 0.02 56. D(H 13,C 4,C 3,H 12) -179.95 -0.000001 -0.00 -179.95 57. D(C 5,C 4,C 3,H 12) 0.04 -0.000002 -0.00 0.04 58. D(C 10,C 5,C 4,H 13) 0.21 0.000002 -0.01 0.20 59. D(C 6,C 5,C 4,H 13) -179.78 0.000001 -0.01 -179.79 60. D(C 6,C 5,C 4,C 3) 0.23 0.000002 -0.01 0.22 61. D(C 10,C 5,C 4,C 3) -179.78 0.000002 -0.01 -179.79 62. D(C 7,C 6,C 5,C 4) 180.00 0.000001 -0.00 180.00 63. D(H 14,C 6,C 5,C 10) -179.98 0.000000 0.00 -179.98 64. D(H 14,C 6,C 5,C 4) 0.01 0.000001 -0.00 0.01 65. D(C 7,C 6,C 5,C 10) 0.01 0.000000 -0.00 0.01 66. D(H 15,C 7,C 6,H 14) -0.01 0.000000 -0.00 -0.01 67. D(H 15,C 7,C 6,C 5) -180.00 0.000000 -0.00 -180.00 68. D(C 8,C 7,C 6,H 14) 179.98 0.000000 -0.00 179.98 69. D(C 8,C 7,C 6,C 5) -0.00 -0.000000 -0.00 -0.00 70. D(H 16,C 8,C 7,H 15) -0.00 -0.000000 0.00 -0.00 71. D(H 16,C 8,C 7,C 6) -180.00 0.000000 -0.00 -180.00 72. D(C 9,C 8,C 7,H 15) 180.00 -0.000000 0.00 180.00 73. D(C 9,C 8,C 7,C 6) -0.00 -0.000000 0.00 -0.00 74. D(H 17,C 9,C 8,H 16) 0.00 -0.000000 0.00 0.00 75. D(H 17,C 9,C 8,C 7) -180.00 -0.000000 0.00 -180.00 76. D(C 10,C 9,C 8,H 16) 179.99 -0.000000 0.00 179.99 77. D(C 10,C 9,C 8,C 7) -0.00 -0.000000 0.00 -0.00 78. D(C 9,C 10,C 5,C 4) 180.00 -0.000001 0.00 180.00 79. D(H 18,C 10,C 9,H 17) -0.00 0.000000 -0.00 -0.01 80. D(H 18,C 10,C 9,C 8) -180.00 0.000000 -0.00 -180.00 81. D(C 5,C 10,C 9,H 17) -180.00 0.000001 -0.00 -180.00 82. D(C 5,C 10,C 9,C 8) 0.01 0.000000 -0.00 0.01 83. D(H 18,C 10,C 5,C 6) 179.99 -0.000000 0.00 179.99 84. D(H 18,C 10,C 5,C 4) 0.00 -0.000001 0.00 0.01 85. D(C 9,C 10,C 5,C 6) -0.01 -0.000001 0.00 -0.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.094 %) Internal coordinates : 0.000 s ( 1.129 %) B/P matrices and projection : 0.001 s (45.041 %) Hessian update/contruction : 0.000 s (13.064 %) Making the step : 0.001 s (30.164 %) Converting the step to Cartesian: 0.000 s ( 1.334 %) Storing new data : 0.000 s ( 0.616 %) Checking convergence : 0.000 s ( 0.821 %) Final printing : 0.000 s ( 6.737 %) Total time : 0.003 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 10 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 3.831538 0.471754 0.491151 C 3.409389 -0.635586 -0.186110 O 4.190706 -1.462759 -0.631366 C 1.943132 -0.724596 -0.319813 C 1.076805 0.196920 0.175338 C -0.383266 0.177722 0.083464 C -1.103273 -0.858370 -0.561458 C -2.499357 -0.828116 -0.620812 C -3.212312 0.235907 -0.038617 C -2.515879 1.270760 0.604327 C -1.116894 1.240289 0.663839 H 4.809533 0.399303 0.502442 H 1.607338 -1.618686 -0.865903 H 1.510874 1.060058 0.707656 H -0.559402 -1.696886 -1.020930 H -3.041787 -1.641738 -1.125952 H -4.311640 0.255736 -0.087669 H -3.066449 2.106465 1.062208 H -0.569054 2.051823 1.168206 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 7.240558 0.891485 0.928141 1 C 6.0000 0 12.011 6.442811 -1.201083 -0.351697 2 O 8.0000 0 15.999 7.919287 -2.764215 -1.193108 3 C 6.0000 0 12.011 3.671988 -1.369287 -0.604359 4 C 6.0000 0 12.011 2.034866 0.372124 0.331341 5 C 6.0000 0 12.011 -0.724268 0.335845 0.157723 6 C 6.0000 0 12.011 -2.084885 -1.622083 -1.061002 7 C 6.0000 0 12.011 -4.723100 -1.564913 -1.173165 8 C 6.0000 0 12.011 -6.070391 0.445799 -0.072975 9 C 6.0000 0 12.011 -4.754322 2.401389 1.142012 10 C 6.0000 0 12.011 -2.110624 2.343806 1.254474 11 H 1.0000 0 1.008 9.088700 0.754573 0.949477 12 H 1.0000 0 1.008 3.037430 -3.058873 -1.636319 13 H 1.0000 0 1.008 2.855138 2.003219 1.337276 14 H 1.0000 0 1.008 -1.057117 -3.206651 -1.929278 15 H 1.0000 0 1.008 -5.748144 -3.102436 -2.127741 16 H 1.0000 0 1.008 -8.147819 0.483272 -0.165670 17 H 1.0000 0 1.008 -5.794750 3.980642 2.007282 18 H 1.0000 0 1.008 -1.075356 3.877384 2.207589 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.364951948924 0.00000000 0.00000000 O 2 1 0 1.221853513058 122.15809856 0.00000000 C 2 1 3 1.475027923941 113.66385803 180.00165134 C 4 2 1 1.358266840910 124.05861811 0.04707966 C 5 4 2 1.463084174282 127.20800901 180.01427955 C 6 5 4 1.416975558366 123.04231802 0.21866089 C 7 6 5 1.397672222459 120.73399668 179.99575621 C 8 7 6 1.406911897053 120.32957965 0.00000000 C 9 8 7 1.403323922855 119.72305412 0.00000000 C 10 9 8 1.400581484522 119.94261424 0.00000000 H 1 2 3 0.980739423612 104.72577681 0.00000000 H 4 2 1 1.100167550976 113.41822034 180.02273994 H 5 4 2 1.103080304248 117.11692837 0.02387216 H 7 6 5 1.100009373261 119.75278648 0.00000000 H 8 7 6 1.100626190161 119.72028983 180.00190313 H 9 8 7 1.100600047332 120.08931356 180.00092470 H 10 9 8 1.100538754239 120.15355574 180.00491175 H 11 10 9 1.101409312277 120.01719368 180.00388277 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.579385369429 0.00000000 0.00000000 O 2 1 0 2.308968515449 122.15809856 0.00000000 C 2 1 3 2.787398816134 113.66385803 180.00165134 C 4 2 1 2.566752346107 124.05861811 0.04707966 C 5 4 2 2.764828400267 127.20800901 180.01427955 C 6 5 4 2.677695743773 123.04231802 0.21866089 C 7 6 5 2.641217725437 120.73399668 179.99575621 C 8 7 6 2.658678179986 120.32957965 0.00000000 C 9 8 7 2.651897891376 119.72305412 0.00000000 C 10 9 8 2.646715433988 119.94261424 0.00000000 H 1 2 3 1.853328919367 104.72577681 0.00000000 H 4 2 1 2.079015372772 113.41822034 180.02273994 H 5 4 2 2.084519678752 117.11692837 0.02387216 H 7 6 5 2.078716460210 119.75278648 0.00000000 H 8 7 6 2.079882075226 119.72028983 180.00190313 H 9 8 7 2.079832672438 120.08931356 180.00092470 H 10 9 8 2.079716845278 120.15355574 180.00491175 H 11 10 9 2.081361961554 120.01719368 180.00388277 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11H basis set group => 3 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 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11H basis set group => 3 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 ************************************************************ * 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 ... 19 Number of basis functions ... 194 Number of shells ... 90 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 ... 627 # of shells in Aux-J ... 205 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3476 Total number of primitive shell pairs ... 15045 Primitive shell pairs kept ... 9016 la=0 lb=0: 1049 shell pairs la=1 lb=0: 1271 shell pairs la=1 lb=1: 403 shell pairs la=2 lb=0: 436 shell pairs la=2 lb=1: 268 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 194 fit in memory :Max Core in MB = 4096.00 MB in use = 8.12 MB left = 4087.88 MB needed = 0.58 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.777429256097 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.170e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 92040 Total number of batches ... 1448 Average number of points per batch ... 63 Average number of grid points per atom ... 4844 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 24.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 627 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 78 Basis Dimension Dim .... 194 Nuclear Repulsion ENuc .... 525.7774292561 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 10.9 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 -497.2721448398233406 0.00e+00 4.07e-05 4.42e-04 4.39e-05 0.2 *** Restarting incremental Fock matrix formation *** 2 -497.2721458074281600 -9.68e-07 1.46e-05 1.26e-04 3.93e-05 0.1 3 -497.2721458774755092 -7.00e-08 6.24e-06 6.68e-05 1.44e-05 0.1 4 -497.2721458672430117 1.02e-08 4.53e-06 4.84e-05 2.12e-05 0.1 5 -497.2721458834049599 -1.62e-08 3.50e-06 4.76e-05 5.73e-06 0.1 6 -497.2721458755471531 7.86e-09 2.46e-06 3.51e-05 1.49e-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 : -497.27214588189577 Eh -13531.46302 eV Components: Nuclear Repulsion : 525.77742925609721 Eh 14307.13121 eV Electronic Energy : -1023.04957513799297 Eh -27838.59423 eV One Electron Energy: -1717.18711061935664 Eh -46727.03684 eV Two Electron Energy: 694.13753548136367 Eh 18888.44261 eV Virial components: Potential Energy : -989.68589787084693 Eh -26930.72241 eV Kinetic Energy : 492.41375198895111 Eh 13399.25940 eV Virial Ratio : 2.00986648702097 DFT components: N(Alpha) : 39.000010419596 electrons N(Beta) : 39.000010419596 electrons N(Total) : 78.000020839192 electrons E(X) : -65.609776062386 Eh E(C) : -2.606336195465 Eh E(XC) : -68.216112257851 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.8578e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5142e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.4596e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.3506e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4883e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2385e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.797485 -511.5056 1 2.0000 -18.738362 -509.8968 2 2.0000 -10.011726 -272.4329 3 2.0000 -9.925670 -270.0912 4 2.0000 -9.924095 -270.0484 5 2.0000 -9.917348 -269.8647 6 2.0000 -9.917249 -269.8621 7 2.0000 -9.916808 -269.8501 8 2.0000 -9.916085 -269.8304 9 2.0000 -9.915725 -269.8206 10 2.0000 -9.913295 -269.7545 11 2.0000 -0.992881 -27.0177 12 2.0000 -0.903432 -24.5836 13 2.0000 -0.786769 -21.4091 14 2.0000 -0.729085 -19.8394 15 2.0000 -0.680203 -18.5093 16 2.0000 -0.674381 -18.3508 17 2.0000 -0.595073 -16.1928 18 2.0000 -0.556749 -15.1499 19 2.0000 -0.538169 -14.6443 20 2.0000 -0.513839 -13.9823 21 2.0000 -0.472006 -12.8439 22 2.0000 -0.444615 -12.0986 23 2.0000 -0.421683 -11.4746 24 2.0000 -0.408682 -11.1208 25 2.0000 -0.399079 -10.8595 26 2.0000 -0.392452 -10.6792 27 2.0000 -0.390031 -10.6133 28 2.0000 -0.382269 -10.4021 29 2.0000 -0.349447 -9.5089 30 2.0000 -0.340929 -9.2772 31 2.0000 -0.338862 -9.2209 32 2.0000 -0.318930 -8.6785 33 2.0000 -0.307152 -8.3580 34 2.0000 -0.284876 -7.7519 35 2.0000 -0.269250 -7.3267 36 2.0000 -0.242794 -6.6068 37 2.0000 -0.223420 -6.0796 38 2.0000 -0.219408 -5.9704 39 0.0000 -0.102334 -2.7847 40 0.0000 -0.052177 -1.4198 41 0.0000 -0.023314 -0.6344 42 0.0000 0.029867 0.8127 43 0.0000 0.036450 0.9919 44 0.0000 0.044947 1.2231 45 0.0000 0.047357 1.2886 46 0.0000 0.076218 2.0740 47 0.0000 0.087626 2.3844 48 0.0000 0.104711 2.8493 49 0.0000 0.106583 2.9003 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.162948 1 C : 0.117527 2 O : -0.195298 3 C : -0.072748 4 C : 0.035259 5 C : 0.065116 6 C : -0.007453 7 C : 0.011530 8 C : 0.013658 9 C : 0.013688 10 C : -0.021637 11 H : 0.172796 12 H : 0.020882 13 H : 0.013558 14 H : -0.006073 15 H : 0.001611 16 H : 0.004459 17 H : 0.002046 18 H : -0.005973 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.693063 s : 3.693063 pz : 1.673918 p : 4.457171 px : 1.255712 py : 1.527542 dz2 : 0.002247 d : 0.012713 dxz : 0.000696 dyz : 0.003223 dx2y2 : 0.004717 dxy : 0.001830 1 C s : 3.029206 s : 3.029206 pz : 0.868630 p : 2.726605 px : 0.992766 py : 0.865209 dz2 : 0.016856 d : 0.126661 dxz : 0.017061 dyz : 0.024139 dx2y2 : 0.041363 dxy : 0.027243 2 O s : 3.733801 s : 3.733801 pz : 1.424244 p : 4.444346 px : 1.566758 py : 1.453345 dz2 : 0.002502 d : 0.017151 dxz : 0.002992 dyz : 0.003067 dx2y2 : 0.003588 dxy : 0.005002 3 C s : 3.248162 s : 3.248162 pz : 0.987313 p : 2.797357 px : 0.894714 py : 0.915330 dz2 : 0.003125 d : 0.027229 dxz : 0.004239 dyz : 0.003955 dx2y2 : 0.009850 dxy : 0.006061 4 C s : 3.226991 s : 3.226991 pz : 0.912243 p : 2.706284 px : 0.900753 py : 0.893288 dz2 : 0.003026 d : 0.031467 dxz : 0.006998 dyz : 0.003655 dx2y2 : 0.009044 dxy : 0.008743 5 C s : 3.042136 s : 3.042136 pz : 0.976752 p : 2.853699 px : 0.917422 py : 0.959524 dz2 : 0.005116 d : 0.039049 dxz : 0.007211 dyz : 0.005350 dx2y2 : 0.010986 dxy : 0.010386 6 C s : 3.221416 s : 3.221416 pz : 0.951923 p : 2.755263 px : 0.899735 py : 0.903605 dz2 : 0.003138 d : 0.030775 dxz : 0.006696 dyz : 0.003485 dx2y2 : 0.007806 dxy : 0.009649 7 C s : 3.173575 s : 3.173575 pz : 0.948926 p : 2.783270 px : 0.939200 py : 0.895144 dz2 : 0.003050 d : 0.031626 dxz : 0.006712 dyz : 0.003715 dx2y2 : 0.008423 dxy : 0.009726 8 C s : 3.174997 s : 3.174997 pz : 0.968836 p : 2.779823 px : 0.846288 py : 0.964698 dz2 : 0.004661 d : 0.031522 dxz : 0.003995 dyz : 0.005335 dx2y2 : 0.010066 dxy : 0.007465 9 C s : 3.172414 s : 3.172414 pz : 0.954594 p : 2.782421 px : 0.933218 py : 0.894609 dz2 : 0.003305 d : 0.031477 dxz : 0.006629 dyz : 0.003609 dx2y2 : 0.008360 dxy : 0.009574 10 C s : 3.236264 s : 3.236264 pz : 0.947155 p : 2.754526 px : 0.905037 py : 0.902334 dz2 : 0.002912 d : 0.030846 dxz : 0.006768 dyz : 0.003549 dx2y2 : 0.007930 dxy : 0.009687 11 H s : 0.761323 s : 0.761323 pz : 0.015446 p : 0.065880 px : 0.036372 py : 0.014062 12 H s : 0.956461 s : 0.956461 pz : 0.007095 p : 0.022657 px : 0.004511 py : 0.011051 13 H s : 0.963637 s : 0.963637 pz : 0.006566 p : 0.022805 px : 0.005924 py : 0.010315 14 H s : 0.983457 s : 0.983457 pz : 0.006346 p : 0.022615 px : 0.006259 py : 0.010010 15 H s : 0.976005 s : 0.976005 pz : 0.006685 p : 0.022383 px : 0.006107 py : 0.009592 16 H s : 0.973204 s : 0.973204 pz : 0.004474 p : 0.022338 px : 0.014082 py : 0.003782 17 H s : 0.975554 s : 0.975554 pz : 0.006316 p : 0.022400 px : 0.006150 py : 0.009935 18 H s : 0.983521 s : 0.983521 pz : 0.006743 p : 0.022452 px : 0.006058 py : 0.009651 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.040533 1 C : 0.044628 2 O : -0.169278 3 C : -0.069143 4 C : 0.017166 5 C : -0.035171 6 C : -0.008042 7 C : -0.024909 8 C : -0.019316 9 C : -0.027450 10 C : -0.012355 11 H : 0.093009 12 H : 0.039075 13 H : 0.038756 14 H : 0.033814 15 H : 0.035678 16 H : 0.034957 17 H : 0.035535 18 H : 0.033580 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.448178 s : 3.448178 pz : 1.662628 p : 4.566686 px : 1.340192 py : 1.563867 dz2 : 0.004044 d : 0.025669 dxz : 0.001241 dyz : 0.006248 dx2y2 : 0.010604 dxy : 0.003532 1 C s : 2.850903 s : 2.850903 pz : 0.873624 p : 2.823547 px : 1.032827 py : 0.917096 dz2 : 0.034266 d : 0.280923 dxz : 0.034358 dyz : 0.054952 dx2y2 : 0.096591 dxy : 0.060755 2 O s : 3.557311 s : 3.557311 pz : 1.441525 p : 4.581866 px : 1.621460 py : 1.518882 dz2 : 0.003887 d : 0.030101 dxz : 0.004951 dyz : 0.005505 dx2y2 : 0.005373 dxy : 0.010385 3 C s : 2.890301 s : 2.890301 pz : 1.018283 p : 3.099024 px : 1.030047 py : 1.050694 dz2 : 0.007855 d : 0.079818 dxz : 0.011481 dyz : 0.010754 dx2y2 : 0.029703 dxy : 0.020025 4 C s : 2.878468 s : 2.878468 pz : 0.948590 p : 3.017820 px : 1.038524 py : 1.030706 dz2 : 0.007570 d : 0.086545 dxz : 0.016661 dyz : 0.009781 dx2y2 : 0.027143 dxy : 0.025390 5 C s : 2.853640 s : 2.853640 pz : 0.995112 p : 3.076229 px : 1.034959 py : 1.046157 dz2 : 0.011693 d : 0.105303 dxz : 0.017415 dyz : 0.014463 dx2y2 : 0.031646 dxy : 0.030085 6 C s : 2.869977 s : 2.869977 pz : 0.979238 p : 3.053711 px : 1.054872 py : 1.019601 dz2 : 0.007363 d : 0.084354 dxz : 0.016522 dyz : 0.009057 dx2y2 : 0.023938 dxy : 0.027473 7 C s : 2.870384 s : 2.870384 pz : 0.983313 p : 3.068272 px : 1.060438 py : 1.024521 dz2 : 0.007248 d : 0.086253 dxz : 0.016537 dyz : 0.009529 dx2y2 : 0.025196 dxy : 0.027744 8 C s : 2.873448 s : 2.873448 pz : 0.983003 p : 3.060418 px : 1.039251 py : 1.038165 dz2 : 0.010385 d : 0.085449 dxz : 0.010145 dyz : 0.014744 dx2y2 : 0.027723 dxy : 0.022452 9 C s : 2.870418 s : 2.870418 pz : 0.986124 p : 3.070985 px : 1.059886 py : 1.024976 dz2 : 0.007759 d : 0.086047 dxz : 0.016549 dyz : 0.009438 dx2y2 : 0.025094 dxy : 0.027206 10 C s : 2.873331 s : 2.873331 pz : 0.979909 p : 3.054447 px : 1.056278 py : 1.018261 dz2 : 0.006963 d : 0.084578 dxz : 0.016572 dyz : 0.009074 dx2y2 : 0.024128 dxy : 0.027841 11 H s : 0.736192 s : 0.736192 pz : 0.040235 p : 0.170799 px : 0.094606 py : 0.035957 12 H s : 0.892248 s : 0.892248 pz : 0.021669 p : 0.068677 px : 0.013739 py : 0.033269 13 H s : 0.893147 s : 0.893147 pz : 0.019544 p : 0.068097 px : 0.017394 py : 0.031160 14 H s : 0.898521 s : 0.898521 pz : 0.018504 p : 0.067665 px : 0.019207 py : 0.029954 15 H s : 0.898158 s : 0.898158 pz : 0.019430 p : 0.066164 px : 0.018243 py : 0.028491 16 H s : 0.898573 s : 0.898573 pz : 0.013045 p : 0.066470 px : 0.041773 py : 0.011652 17 H s : 0.898223 s : 0.898223 pz : 0.018303 p : 0.066242 px : 0.018563 py : 0.029376 18 H s : 0.899442 s : 0.899442 pz : 0.019754 p : 0.066978 px : 0.018416 py : 0.028808 ***************************** * 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 8.1629 8.0000 -0.1629 2.2798 2.2798 -0.0000 1 C 5.8825 6.0000 0.1175 4.3761 4.3761 -0.0000 2 O 8.1953 8.0000 -0.1953 2.3042 2.3042 -0.0000 3 C 6.0727 6.0000 -0.0727 3.7339 3.7339 -0.0000 4 C 5.9647 6.0000 0.0353 3.7833 3.7833 -0.0000 5 C 5.9349 6.0000 0.0651 3.8547 3.8547 -0.0000 6 C 6.0075 6.0000 -0.0075 3.8369 3.8369 0.0000 7 C 5.9885 6.0000 0.0115 3.8464 3.8464 0.0000 8 C 5.9863 6.0000 0.0137 3.8314 3.8314 0.0000 9 C 5.9863 6.0000 0.0137 3.8331 3.8331 0.0000 10 C 6.0216 6.0000 -0.0216 3.8237 3.8237 0.0000 11 H 0.8272 1.0000 0.1728 1.0438 1.0438 -0.0000 12 H 0.9791 1.0000 0.0209 1.0100 1.0100 -0.0000 13 H 0.9864 1.0000 0.0136 1.0153 1.0153 -0.0000 14 H 1.0061 1.0000 -0.0061 0.9886 0.9886 0.0000 15 H 0.9984 1.0000 0.0016 0.9790 0.9790 0.0000 16 H 0.9955 1.0000 0.0045 0.9789 0.9789 0.0000 17 H 0.9980 1.0000 0.0020 0.9789 0.9789 0.0000 18 H 1.0060 1.0000 -0.0060 0.9872 0.9872 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.2310 B( 0-O , 11-H ) : 0.9422 B( 1-C , 2-O ) : 2.0581 B( 1-C , 3-C ) : 1.0234 B( 3-C , 4-C ) : 1.6644 B( 3-C , 12-H ) : 0.9539 B( 4-C , 5-C ) : 1.0917 B( 4-C , 13-H ) : 0.9544 B( 5-C , 6-C ) : 1.3327 B( 5-C , 10-C ) : 1.3295 B( 6-C , 7-C ) : 1.4119 B( 6-C , 14-H ) : 0.9700 B( 7-C , 8-C ) : 1.3580 B( 7-C , 15-H ) : 0.9725 B( 8-C , 9-C ) : 1.3798 B( 8-C , 16-H ) : 0.9763 B( 9-C , 10-C ) : 1.3781 B( 9-C , 17-H ) : 0.9746 B( 10-C , 18-H ) : 0.9786 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.302 sec Sum of individual times .... 1.177 sec ( 90.4%) SCF preparation .... 0.394 sec ( 30.2%) Fock matrix formation .... 0.680 sec ( 52.2%) Startup .... 0.002 sec ( 0.3% of F) Split-RI-J .... 0.274 sec ( 40.3% of F) XC integration .... 0.479 sec ( 70.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.167 sec ( 34.9% of XC) Density eval. .... 0.088 sec ( 18.3% of XC) XC-Functional eval. .... 0.027 sec ( 5.7% of XC) XC-Potential eval. .... 0.101 sec ( 21.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.010 sec ( 0.7%) Total Energy calculation .... 0.005 sec ( 0.4%) Population analysis .... 0.025 sec ( 1.9%) Orbital Transformation .... 0.007 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.009 sec ( 0.7%) SOSCF solution .... 0.048 sec ( 3.6%) Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.019723545 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -497.291869427062 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 19 Number of basis functions ... 194 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 ... 0.916160 -0.178968 -0.054855 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 : -497.2721458818957672 Eh Basis : AO X Y Z Electronic contribution: 6.049101314 -0.961384784 -0.232152449 Nuclear contribution : -6.931150352 1.558391061 0.535686201 ----------------------------------------- Total Dipole Moment : -0.882049038 0.597006278 0.303533752 ----------------------------------------- Magnitude (a.u.) : 1.107501576 Magnitude (Debye) : 2.815045290 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.120794 0.015722 0.013911 Rotational constants in MHz : 3621.313084 471.324500 417.045362 Dipole components along the rotational axes: x,y,z [a.u.] : -0.965563 0.542444 0.001633 x,y,z [Debye]: -2.454265 1.378784 0.004151 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 9.3 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 ... 54.080 sec (= 0.901 min) Startup calculation ... 11.130 sec (= 0.185 min) 20.6 % SCF iterations ... 29.357 sec (= 0.489 min) 54.3 % Property calculations ... 0.619 sec (= 0.010 min) 1.1 % SCF Gradient evaluation ... 12.937 sec (= 0.216 min) 23.9 % Geometry relaxation ... 0.037 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 0 seconds 841 msec