***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Jul 16 12:03:45 2026 * Host name: algochem-pc1 * Process ID: 26300 * Working dir.: /home/kilian/NMRProject/Vanilla/p-Coumaricacid *********************************** *************************************** The coordinates will be read from file: orca.xyz *************************************** Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = orca.inp | 1> !PBE D4 DEF2-SVP OPT | 2> | 3> %PAL NPROCS 10 END | 4> | 5> * xyzfile 0 1 orca.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Almloef's Model Max. no of cycles MaxIter .... 60 Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr Strict Convergence .... False ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in redundant internal coordinates (2022) Making redundant internal coordinates ... (2022 redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done The number of degrees of freedom .... 89 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,O 0) 1.3695 0.603391 2. B(O 2,C 1) 1.2608 0.899493 3. B(C 3,C 1) 1.4580 0.486753 4. B(C 4,C 3) 1.3193 0.810220 5. B(C 5,C 4) 1.4570 0.488446 6. B(C 6,C 5) 1.3974 0.607974 7. B(C 7,C 6) 1.3766 0.656280 8. B(C 8,C 7) 1.3792 0.650148 9. B(O 9,C 8) 1.3890 0.561591 10. B(C 10,C 8) 1.3797 0.648855 11. B(C 11,C 10) 1.3949 0.613658 12. B(C 11,C 5) 1.3741 0.662491 13. B(H 12,O 0) 1.0307 0.401062 14. B(H 13,C 3) 1.0804 0.373000 15. B(H 14,C 4) 1.0720 0.384683 16. B(H 15,C 6) 1.0796 0.374093 17. B(H 16,C 7) 1.0826 0.369994 18. B(H 17,O 9) 1.0211 0.415447 19. B(H 18,C 10) 1.1003 0.346720 20. B(H 19,C 11) 1.0586 0.404107 21. A(C 1,O 0,H 12) 120.1313 0.352449 22. A(O 2,C 1,C 3) 119.9085 0.441458 23. A(O 0,C 1,O 2) 118.0616 0.455973 24. A(O 0,C 1,C 3) 122.0299 0.411003 25. A(C 4,C 3,H 13) 119.7892 0.371629 26. A(C 1,C 3,H 13) 120.1322 0.340843 27. A(C 1,C 3,C 4) 120.0785 0.436073 28. A(C 5,C 4,H 14) 118.8381 0.342806 29. A(C 3,C 4,H 14) 117.2322 0.373609 30. A(C 3,C 4,C 5) 123.9298 0.436346 31. A(C 6,C 5,C 11) 115.8595 0.437733 32. A(C 4,C 5,C 11) 123.8364 0.420876 33. A(C 4,C 5,C 6) 120.3041 0.414487 34. A(C 5,C 6,C 7) 122.2656 0.436990 35. A(C 7,C 6,H 15) 117.6216 0.358644 36. A(C 5,C 6,H 15) 120.1128 0.354018 37. A(C 8,C 7,H 16) 116.9916 0.357402 38. A(C 6,C 7,H 16) 122.1345 0.357973 39. A(C 6,C 7,C 8) 120.8739 0.442313 40. A(O 9,C 8,C 10) 118.5140 0.427111 41. A(C 7,C 8,C 10) 118.1562 0.441404 42. A(C 7,C 8,O 9) 123.3297 0.427263 43. A(C 8,O 9,H 17) 119.1642 0.350278 44. A(C 8,C 10,C 11) 120.2194 0.436827 45. A(C 11,C 10,H 18) 118.8485 0.350049 46. A(C 8,C 10,H 18) 120.9320 0.353365 47. A(C 5,C 11,C 10) 122.6253 0.438468 48. A(C 10,C 11,H 19) 116.6895 0.359257 49. A(C 5,C 11,H 19) 120.6852 0.363981 50. D(C 3,C 1,O 0,H 12) 141.0933 0.026611 51. D(O 2,C 1,O 0,H 12) -38.9068 0.026611 52. D(H 13,C 3,C 1,O 2) 0.0008 0.016132 53. D(C 4,C 3,C 1,O 0) 0.0005 0.016132 54. D(C 4,C 3,C 1,O 2) -179.9994 0.016132 55. D(H 13,C 3,C 1,O 0) -179.9994 0.016132 56. D(C 5,C 4,C 3,C 1) -179.9997 0.047568 57. D(H 14,C 4,C 3,H 13) -179.9987 0.047568 58. D(H 14,C 4,C 3,C 1) 0.0015 0.047568 59. D(C 5,C 4,C 3,H 13) 0.0001 0.047568 60. D(C 11,C 5,C 4,H 14) 179.9958 0.016245 61. D(C 6,C 5,C 4,H 14) -0.0035 0.016245 62. D(C 6,C 5,C 4,C 3) 179.9977 0.016245 63. D(C 11,C 5,C 4,C 3) -0.0030 0.016245 64. D(C 7,C 6,C 5,C 4) 179.9996 0.025519 65. D(H 15,C 6,C 5,C 11) -179.9985 0.025519 66. D(H 15,C 6,C 5,C 4) 0.0009 0.025519 67. D(C 7,C 6,C 5,C 11) 0.0002 0.025519 68. D(H 16,C 7,C 6,H 15) -0.0002 0.030030 69. D(H 16,C 7,C 6,C 5) -179.9990 0.030030 70. D(C 8,C 7,C 6,H 15) 179.9988 0.030030 71. D(C 8,C 7,C 6,C 5) 0.0000 0.030030 72. D(C 10,C 8,C 7,H 16) 179.9989 0.029432 73. D(C 10,C 8,C 7,C 6) -0.0002 0.029432 74. D(O 9,C 8,C 7,H 16) -0.0008 0.029432 75. D(O 9,C 8,C 7,C 6) -179.9999 0.029432 76. D(H 17,O 9,C 8,C 10) 141.9621 0.022857 77. D(H 17,O 9,C 8,C 7) -38.0382 0.022857 78. D(H 18,C 10,C 8,C 7) 180.0000 0.029307 79. D(C 11,C 10,C 8,O 9) 179.9999 0.029307 80. D(C 11,C 10,C 8,C 7) 0.0001 0.029307 81. D(H 18,C 10,C 8,O 9) -0.0003 0.029307 82. D(H 19,C 11,C 10,H 18) -0.0007 0.026026 83. D(C 5,C 11,C 10,H 18) -179.9998 0.026026 84. D(C 5,C 11,C 10,C 8) 0.0001 0.026026 85. D(H 19,C 11,C 5,C 6) -179.9993 0.030643 86. D(H 19,C 11,C 5,C 4) 0.0014 0.030643 87. D(H 19,C 11,C 10,C 8) 179.9992 0.026026 88. D(C 10,C 11,C 5,C 6) -0.0003 0.030643 89. D(C 10,C 11,C 5,C 4) -179.9996 0.030643 ----------------------------------------------------------------- Number of atoms .... 20 Number of degrees of freedom .... 89 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.141444 -0.622189 -0.648732 C -3.644708 0.407311 0.105512 O -4.465983 1.197182 0.645179 C -2.212854 0.606422 0.294729 C -1.350538 -0.218030 -0.268415 C 0.095412 -0.097916 -0.135373 C 0.940156 -1.015433 -0.765754 C 2.311179 -0.940113 -0.667268 C 2.914080 0.058647 0.068332 O 4.291070 0.182849 0.202054 C 2.105098 0.979255 0.702085 C 0.717563 0.888125 0.591727 H -4.990032 -1.122751 -0.346038 H -1.854511 1.429227 0.896300 H -1.750844 -1.020027 -0.856455 H 0.524027 -1.818610 -1.355100 H 2.963648 -1.652111 -1.156566 H 4.860253 -0.660038 0.292489 H 2.537625 1.794807 1.300810 H 0.150804 1.623392 1.100482 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -7.826195 -1.175767 -1.225926 1 C 6.0000 0 12.011 -6.887500 0.769706 0.199389 2 O 8.0000 0 15.999 -8.439485 2.262346 1.219212 3 C 6.0000 0 12.011 -4.181688 1.145972 0.556957 4 C 6.0000 0 12.011 -2.552147 -0.412017 -0.507231 5 C 6.0000 0 12.011 0.180303 -0.185034 -0.255818 6 C 6.0000 0 12.011 1.776637 -1.918890 -1.447065 7 C 6.0000 0 12.011 4.367495 -1.776556 -1.260954 8 C 6.0000 0 12.011 5.506813 0.110827 0.129129 9 O 8.0000 0 15.999 8.108947 0.345535 0.381827 10 C 6.0000 0 12.011 3.978059 1.850524 1.326748 11 C 6.0000 0 12.011 1.355998 1.678313 1.118202 12 H 1.0000 0 1.008 -9.429794 -2.121692 -0.653917 13 H 1.0000 0 1.008 -3.504518 2.700848 1.693762 14 H 1.0000 0 1.008 -3.308616 -1.927572 -1.618465 15 H 1.0000 0 1.008 0.990268 -3.436675 -2.560768 16 H 1.0000 0 1.008 5.600483 -3.122037 -2.185593 17 H 1.0000 0 1.008 9.184547 -1.247291 0.552724 18 H 1.0000 0 1.008 4.795416 3.391694 2.458175 19 H 1.0000 0 1.008 0.284978 3.067766 2.079610 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.369489289930 0.00000000 0.00000000 O 2 1 0 1.260805017897 118.06160148 0.00000000 C 2 1 3 1.457962324865 122.02989631 180.00014373 C 4 2 1 1.319257802287 120.07854650 0.00000000 C 5 4 2 1.457017141032 123.92976246 180.00029028 C 6 5 4 1.397429810755 120.30409392 179.99767932 C 7 6 5 1.376617834086 122.26563139 179.99960058 C 8 7 6 1.379173126696 120.87389126 0.00000000 O 9 8 7 1.389031738366 123.32974700 180.00009601 C 9 8 7 1.379715126755 118.15621894 0.00000000 C 6 5 4 1.374053539889 123.83640041 0.00000000 H 1 2 3 1.030673356221 120.13130916 321.09316254 H 4 2 1 1.080419104660 120.13224961 180.00063324 H 5 4 2 1.072023844532 117.23218142 0.00000000 H 7 6 5 1.079622779347 120.11276692 0.00000000 H 8 7 6 1.082621577823 122.13450439 180.00100810 H 10 9 8 1.021080932876 119.16419163 321.96183160 H 11 9 8 1.100307364357 120.93204477 179.99999488 H 12 6 5 1.058614649150 120.68521515 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.587959701305 0.00000000 0.00000000 O 2 1 0 2.382576192100 118.06160148 0.00000000 C 2 1 3 2.755149507570 122.02989631 180.00014373 C 4 2 1 2.493035946362 120.07854650 0.00000000 C 5 4 2 2.753363368979 123.92976246 180.00029028 C 6 5 4 2.640759633704 120.30409392 179.99767932 C 7 6 5 2.601430697495 122.26563139 179.99960058 C 8 7 6 2.606259500720 120.87389126 0.00000000 O 9 8 7 2.624889576836 123.32974700 180.00009601 C 9 8 7 2.607283732396 118.15621894 0.00000000 C 6 5 4 2.596584883736 123.83640041 0.00000000 H 1 2 3 1.947690376787 120.13130916 321.09316254 H 4 2 1 2.041696217664 120.13224961 180.00063324 H 5 4 2 2.025831475199 117.23218142 0.00000000 H 7 6 5 2.040191380910 120.11276692 0.00000000 H 8 7 6 2.045858288760 122.13450439 180.00100810 H 10 9 8 1.929563323705 119.16419163 321.96183160 H 11 9 8 2.079279581771 120.93204477 179.99999488 H 12 6 5 2.000491768251 120.68521515 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 208 Number of shells ... 96 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4656 Shell pairs after pre-screening ... 3840 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9887 la=0 lb=0: 1150 shell pairs la=1 lb=0: 1397 shell pairs la=1 lb=1: 449 shell pairs la=2 lb=0: 485 shell pairs la=2 lb=1: 303 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.29 MB left = 4087.71 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 617.212494521077 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.336e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 98067 Total number of batches ... 1542 Average number of points per batch ... 63 Average number of grid points per atom ... 4903 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 25.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 676 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 86 Basis Dimension Dim .... 208 Nuclear Repulsion ENuc .... 617.2124945211 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 85.995763188 EX = -72.831183965 EC = -2.872729262 EX+EC = -75.703913227 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.2 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 11.2 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -572.0363390842031777 0.00e+00 1.41e-02 2.27e-01 2.54e-01 0.700 0.2 Warning: op=0 Small HOMO/LUMO gap ( 0.087) - skipping pre-diagonalization Will do a full diagonalization 2 -572.1831621110301285 -1.47e-01 7.81e-03 9.84e-02 7.81e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -572.2313393037587730 -4.82e-02 2.95e-03 1.39e-02 2.56e-02 0.700 0.2 4 -572.2614382134023572 -3.01e-02 4.68e-03 2.99e-02 8.95e-03 0.000 0.2 5 -572.3294434802863861 -6.80e-02 1.23e-03 6.96e-03 6.52e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -572.3299964299818612 -5.53e-04 5.20e-04 2.98e-03 2.19e-03 0.2 *** Restarting incremental Fock matrix formation *** 7 -572.3300387322398137 -4.23e-05 4.82e-04 4.27e-03 7.50e-04 0.2 8 -572.3299803064318212 5.84e-05 3.25e-04 3.52e-03 2.32e-03 0.2 9 -572.3300501291088267 -6.98e-05 1.93e-04 2.57e-03 2.03e-04 0.2 10 -572.3300429135525746 7.22e-06 1.23e-04 1.61e-03 4.40e-04 0.2 11 -572.3300521561724281 -9.24e-06 5.85e-05 3.27e-04 1.03e-04 0.2 12 -572.3300514742683163 6.82e-07 3.83e-05 2.29e-04 1.94e-04 0.1 13 -572.3300523484748510 -8.74e-07 1.76e-05 1.14e-04 2.37e-05 0.1 14 -572.3300523037054290 4.48e-08 1.07e-05 6.38e-05 3.18e-05 0.2 15 -572.3300523709712024 -6.73e-08 4.88e-06 4.06e-05 7.67e-06 0.1 16 -572.3300523719998409 -1.03e-09 3.38e-06 2.94e-05 1.62e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -572.33005237377745 Eh -15573.89249 eV Components: Nuclear Repulsion : 617.21249452107702 Eh 16795.20583 eV Electronic Energy : -1189.54254689485447 Eh -32369.09831 eV One Electron Energy: -2003.34051787702288 Eh -54513.66691 eV Two Electron Energy: 813.79797098216841 Eh 22144.56860 eV Virial components: Potential Energy : -1139.68119688957313 Eh -31012.30200 eV Kinetic Energy : 567.35114451579557 Eh 15438.40952 eV Virial Ratio : 2.00877570778892 DFT components: N(Alpha) : 43.000046727879 electrons N(Beta) : 43.000046727879 electrons N(Total) : 86.000093455758 electrons E(X) : -73.930982884209 Eh E(C) : -2.896859920394 Eh E(XC) : -76.827842804603 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.0286e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.9356e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.3773e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1910e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6226e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.8385e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.793997 -511.4107 1 2.0000 -18.788028 -511.2482 2 2.0000 -18.721980 -509.4510 3 2.0000 -10.008006 -272.3317 4 2.0000 -9.966407 -271.1997 5 2.0000 -9.913230 -269.7527 6 2.0000 -9.911230 -269.6983 7 2.0000 -9.911046 -269.6933 8 2.0000 -9.907666 -269.6013 9 2.0000 -9.907017 -269.5836 10 2.0000 -9.906430 -269.5677 11 2.0000 -9.904706 -269.5207 12 2.0000 -0.964824 -26.2542 13 2.0000 -0.946760 -25.7626 14 2.0000 -0.872283 -23.7360 15 2.0000 -0.795074 -21.6351 16 2.0000 -0.736133 -20.0312 17 2.0000 -0.685159 -18.6441 18 2.0000 -0.676298 -18.4030 19 2.0000 -0.594239 -16.1701 20 2.0000 -0.570469 -15.5232 21 2.0000 -0.546474 -14.8703 22 2.0000 -0.525299 -14.2941 23 2.0000 -0.508631 -13.8405 24 2.0000 -0.460924 -12.5424 25 2.0000 -0.449021 -12.2185 26 2.0000 -0.416473 -11.3328 27 2.0000 -0.402387 -10.9495 28 2.0000 -0.389299 -10.5934 29 2.0000 -0.384776 -10.4703 30 2.0000 -0.380205 -10.3459 31 2.0000 -0.368724 -10.0335 32 2.0000 -0.360009 -9.7963 33 2.0000 -0.337517 -9.1843 34 2.0000 -0.329735 -8.9726 35 2.0000 -0.319635 -8.6977 36 2.0000 -0.300948 -8.1892 37 2.0000 -0.289192 -7.8693 38 2.0000 -0.265674 -7.2294 39 2.0000 -0.252458 -6.8697 40 2.0000 -0.242784 -6.6065 41 2.0000 -0.206284 -5.6133 42 2.0000 -0.199464 -5.4277 43 0.0000 -0.093501 -2.5443 44 0.0000 -0.049827 -1.3559 45 0.0000 -0.018898 -0.5142 46 0.0000 0.001856 0.0505 47 0.0000 0.013089 0.3562 48 0.0000 0.040249 1.0952 49 0.0000 0.050468 1.3733 50 0.0000 0.054437 1.4813 51 0.0000 0.092975 2.5300 52 0.0000 0.096796 2.6340 53 0.0000 0.121276 3.3001 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.225168 1 C : 0.149624 2 O : -0.231565 3 C : -0.035998 4 C : 0.043119 5 C : 0.127294 6 C : -0.023927 7 C : -0.026957 8 C : 0.184392 9 O : -0.244931 10 C : -0.021542 11 C : -0.023860 12 H : 0.221191 13 H : 0.012009 14 H : -0.013594 15 H : -0.023607 16 H : -0.035150 17 H : 0.210553 18 H : -0.008379 19 H : -0.033504 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.693594 s : 3.693594 pz : 1.623899 p : 4.521624 px : 1.417946 py : 1.479778 dz2 : 0.001922 d : 0.009950 dxz : 0.001986 dyz : 0.003065 dx2y2 : 0.001707 dxy : 0.001271 1 C s : 3.033859 s : 3.033859 pz : 0.854295 p : 2.698999 px : 0.982676 py : 0.862028 dz2 : 0.016223 d : 0.117517 dxz : 0.018869 dyz : 0.021220 dx2y2 : 0.035019 dxy : 0.026187 2 O s : 3.765838 s : 3.765838 pz : 1.422300 p : 4.450657 px : 1.581121 py : 1.447236 dz2 : 0.002333 d : 0.015070 dxz : 0.003043 dyz : 0.002518 dx2y2 : 0.002903 dxy : 0.004274 3 C s : 3.222697 s : 3.222697 pz : 0.975702 p : 2.782673 px : 0.885252 py : 0.921719 dz2 : 0.003912 d : 0.030628 dxz : 0.005633 dyz : 0.004182 dx2y2 : 0.009569 dxy : 0.007332 4 C s : 3.237101 s : 3.237101 pz : 0.902395 p : 2.685442 px : 0.901525 py : 0.881523 dz2 : 0.003756 d : 0.034338 dxz : 0.008056 dyz : 0.003976 dx2y2 : 0.009405 dxy : 0.009145 5 C s : 2.998355 s : 2.998355 pz : 0.987656 p : 2.832839 px : 0.879424 py : 0.965759 dz2 : 0.006097 d : 0.041512 dxz : 0.008507 dyz : 0.005338 dx2y2 : 0.010646 dxy : 0.010925 6 C s : 3.248110 s : 3.248110 pz : 0.931076 p : 2.742159 px : 0.913475 py : 0.897608 dz2 : 0.003440 d : 0.033658 dxz : 0.008032 dyz : 0.004056 dx2y2 : 0.008673 dxy : 0.009457 7 C s : 3.230734 s : 3.230734 pz : 0.983810 p : 2.764156 px : 0.856334 py : 0.924011 dz2 : 0.003954 d : 0.032068 dxz : 0.007578 dyz : 0.003742 dx2y2 : 0.006773 dxy : 0.010022 8 C s : 2.937195 s : 2.937195 pz : 0.983139 p : 2.806311 px : 0.792477 py : 1.030695 dz2 : 0.009449 d : 0.072103 dxz : 0.019092 dyz : 0.005623 dx2y2 : 0.020365 dxy : 0.017573 9 O s : 3.708345 s : 3.708345 pz : 1.824460 p : 4.525606 px : 1.233874 py : 1.467271 dz2 : 0.001777 d : 0.010980 dxz : 0.001792 dyz : 0.000758 dx2y2 : 0.003329 dxy : 0.003323 10 C s : 3.253184 s : 3.253184 pz : 0.940680 p : 2.737407 px : 0.892471 py : 0.904255 dz2 : 0.003412 d : 0.030951 dxz : 0.007526 dyz : 0.003631 dx2y2 : 0.007029 dxy : 0.009353 11 C s : 3.232442 s : 3.232442 pz : 0.945081 p : 2.757489 px : 0.897002 py : 0.915406 dz2 : 0.004034 d : 0.033929 dxz : 0.007745 dyz : 0.004148 dx2y2 : 0.007864 dxy : 0.010138 12 H s : 0.719155 s : 0.719155 pz : 0.013623 p : 0.059654 px : 0.027461 py : 0.018570 13 H s : 0.963907 s : 0.963907 pz : 0.008162 p : 0.024084 px : 0.004931 py : 0.010991 14 H s : 0.989069 s : 0.989069 pz : 0.007815 p : 0.024525 px : 0.006216 py : 0.010495 15 H s : 1.000039 s : 1.000039 pz : 0.007897 p : 0.023568 px : 0.005526 py : 0.010144 16 H s : 1.011670 s : 1.011670 pz : 0.007192 p : 0.023480 px : 0.007318 py : 0.008970 17 H s : 0.727795 s : 0.727795 pz : 0.016456 p : 0.061652 px : 0.018615 py : 0.026580 18 H s : 0.985841 s : 0.985841 pz : 0.007524 p : 0.022538 px : 0.005242 py : 0.009771 19 H s : 1.008613 s : 1.008613 pz : 0.007492 p : 0.024891 px : 0.007585 py : 0.009813 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.091468 1 C : 0.064733 2 O : -0.198495 3 C : -0.062182 4 C : 0.021467 5 C : -0.050507 6 C : -0.002269 7 C : -0.061671 8 C : 0.045020 9 O : -0.087573 10 C : -0.039721 11 C : 0.002267 12 H : 0.139426 13 H : 0.039569 14 H : 0.029811 15 H : 0.029458 16 H : 0.028213 17 H : 0.128382 18 H : 0.040046 19 H : 0.025493 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.446476 s : 3.446476 pz : 1.639873 p : 4.624025 px : 1.474195 py : 1.509957 dz2 : 0.002790 d : 0.020968 dxz : 0.003791 dyz : 0.006619 dx2y2 : 0.003961 dxy : 0.003807 1 C s : 2.864092 s : 2.864092 pz : 0.875045 p : 2.809786 px : 1.029133 py : 0.905608 dz2 : 0.031187 d : 0.261389 dxz : 0.041240 dyz : 0.049169 dx2y2 : 0.079985 dxy : 0.059808 2 O s : 3.587956 s : 3.587956 pz : 1.446393 p : 4.584039 px : 1.633583 py : 1.504063 dz2 : 0.003324 d : 0.026500 dxz : 0.005366 dyz : 0.004916 dx2y2 : 0.004195 dxy : 0.008700 3 C s : 2.868685 s : 2.868685 pz : 1.024247 p : 3.104555 px : 1.030306 py : 1.050002 dz2 : 0.009759 d : 0.088942 dxz : 0.015485 dyz : 0.012015 dx2y2 : 0.029266 dxy : 0.022416 4 C s : 2.858999 s : 2.858999 pz : 0.962765 p : 3.025052 px : 1.039607 py : 1.022680 dz2 : 0.009505 d : 0.094481 dxz : 0.019871 dyz : 0.011356 dx2y2 : 0.028333 dxy : 0.025417 5 C s : 2.834525 s : 2.834525 pz : 1.019987 p : 3.102371 px : 1.034653 py : 1.047730 dz2 : 0.014352 d : 0.113611 dxz : 0.021714 dyz : 0.015584 dx2y2 : 0.030632 dxy : 0.031328 6 C s : 2.854642 s : 2.854642 pz : 0.985548 p : 3.055291 px : 1.057675 py : 1.012068 dz2 : 0.008408 d : 0.092336 dxz : 0.020637 dyz : 0.010577 dx2y2 : 0.025809 dxy : 0.026905 7 C s : 2.855610 s : 2.855610 pz : 1.020541 p : 3.115223 px : 1.061039 py : 1.033643 dz2 : 0.009467 d : 0.090838 dxz : 0.020171 dyz : 0.010716 dx2y2 : 0.021786 dxy : 0.028698 8 C s : 2.839538 s : 2.839538 pz : 1.007260 p : 2.945611 px : 0.871453 py : 1.066898 dz2 : 0.020577 d : 0.169831 dxz : 0.043101 dyz : 0.015210 dx2y2 : 0.048759 dxy : 0.042184 9 O s : 3.447481 s : 3.447481 pz : 1.795116 p : 4.618384 px : 1.295014 py : 1.528255 dz2 : 0.003196 d : 0.021707 dxz : 0.003081 dyz : 0.000496 dx2y2 : 0.007344 dxy : 0.007590 10 C s : 2.864204 s : 2.864204 pz : 1.005155 p : 3.089075 px : 1.055277 py : 1.028643 dz2 : 0.008216 d : 0.086443 dxz : 0.019374 dyz : 0.010186 dx2y2 : 0.022173 dxy : 0.026494 11 C s : 2.845200 s : 2.845200 pz : 0.988435 p : 3.059129 px : 1.051912 py : 1.018781 dz2 : 0.009596 d : 0.093404 dxz : 0.019918 dyz : 0.011629 dx2y2 : 0.023993 dxy : 0.028267 12 H s : 0.711701 s : 0.711701 pz : 0.035108 p : 0.148873 px : 0.070591 py : 0.043173 13 H s : 0.888473 s : 0.888473 pz : 0.024355 p : 0.071958 px : 0.015471 py : 0.032131 14 H s : 0.896354 s : 0.896354 pz : 0.023420 p : 0.073835 px : 0.019131 py : 0.031284 15 H s : 0.900264 s : 0.900264 pz : 0.023408 p : 0.070279 px : 0.016492 py : 0.030379 16 H s : 0.901300 s : 0.901300 pz : 0.021213 p : 0.070487 px : 0.022205 py : 0.027069 17 H s : 0.718449 s : 0.718449 pz : 0.040543 p : 0.153168 px : 0.040808 py : 0.071817 18 H s : 0.892336 s : 0.892336 pz : 0.022557 p : 0.067618 px : 0.015452 py : 0.029609 19 H s : 0.899505 s : 0.899505 pz : 0.022425 p : 0.075002 px : 0.023117 py : 0.029460 ***************************** * 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 8.2252 8.0000 -0.2252 2.2044 2.2044 -0.0000 1 C 5.8504 6.0000 0.1496 4.3203 4.3203 0.0000 2 O 8.2316 8.0000 -0.2316 2.2419 2.2419 -0.0000 3 C 6.0360 6.0000 -0.0360 3.7286 3.7286 0.0000 4 C 5.9569 6.0000 0.0431 3.7633 3.7633 -0.0000 5 C 5.8727 6.0000 0.1273 3.7352 3.7352 -0.0000 6 C 6.0239 6.0000 -0.0239 3.7966 3.7966 -0.0000 7 C 6.0270 6.0000 -0.0270 3.7931 3.7931 0.0000 8 C 5.8156 6.0000 0.1844 3.9501 3.9501 -0.0000 9 O 8.2449 8.0000 -0.2449 2.1963 2.1963 -0.0000 10 C 6.0215 6.0000 -0.0215 3.8229 3.8229 -0.0000 11 C 6.0239 6.0000 -0.0239 3.8360 3.8360 0.0000 12 H 0.7788 1.0000 0.2212 0.9949 0.9949 -0.0000 13 H 0.9880 1.0000 0.0120 1.0122 1.0122 0.0000 14 H 1.0136 1.0000 -0.0136 1.0237 1.0237 -0.0000 15 H 1.0236 1.0000 -0.0236 0.9860 0.9860 -0.0000 16 H 1.0351 1.0000 -0.0351 0.9936 0.9936 0.0000 17 H 0.7894 1.0000 0.2106 0.9820 0.9820 -0.0000 18 H 1.0084 1.0000 -0.0084 0.9936 0.9936 -0.0000 19 H 1.0335 1.0000 -0.0335 0.9883 0.9883 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.2010 B( 0-O , 12-H ) : 0.9063 B( 1-C , 2-O ) : 2.0085 B( 1-C , 3-C ) : 1.0376 B( 3-C , 4-C ) : 1.6563 B( 3-C , 13-H ) : 0.9642 B( 4-C , 5-C ) : 1.0653 B( 4-C , 14-H ) : 0.9780 B( 5-C , 6-C ) : 1.2974 B( 5-C , 11-C ) : 1.3309 B( 6-C , 7-C ) : 1.3709 B( 6-C , 15-H ) : 0.9881 B( 7-C , 8-C ) : 1.3246 B( 7-C , 16-H ) : 0.9845 B( 8-C , 9-O ) : 1.1507 B( 8-C , 10-C ) : 1.3304 B( 9-O , 17-H ) : 0.9294 B( 10-C , 11-C ) : 1.3919 B( 10-C , 18-H ) : 0.9826 B( 11-C , 19-H ) : 0.9829 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 3 sec Total time .... 3.158 sec Sum of individual times .... 3.024 sec ( 95.8%) SCF preparation .... 0.402 sec ( 12.7%) Fock matrix formation .... 2.300 sec ( 72.8%) Startup .... 0.004 sec ( 0.2% of F) Split-RI-J .... 0.861 sec ( 37.4% of F) XC integration .... 1.441 sec ( 62.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.442 sec ( 30.7% of XC) Density eval. .... 0.269 sec ( 18.6% of XC) XC-Functional eval. .... 0.072 sec ( 5.0% of XC) XC-Potential eval. .... 0.349 sec ( 24.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.034 sec ( 1.1%) Total Energy calculation .... 0.015 sec ( 0.5%) Population analysis .... 0.014 sec ( 0.4%) Orbital Transformation .... 0.021 sec ( 0.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.098 sec ( 3.1%) SOSCF solution .... 0.139 sec ( 4.4%) Finished LeanSCF after 3.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.021312181 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.351364555196 ------------------------- -------------------- ************************************************************ * 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 : -0.000241894 -0.000123536 -0.000094794 2 C : -0.000288914 0.000027606 0.000013446 3 O : -0.000223205 0.000135267 0.000086926 4 C : -0.000281994 0.000110799 0.000065128 5 C : -0.000186450 -0.000081042 -0.000068331 6 C : -0.000010675 -0.000047387 -0.000035943 7 C : 0.000050882 -0.000272866 -0.000196684 8 C : 0.000224226 -0.000200796 -0.000141458 9 C : 0.000285514 0.000012792 0.000016771 10 O : 0.000392639 0.000008837 0.000034012 11 C : 0.000218834 0.000222222 0.000161007 12 C : 0.000046763 0.000215557 0.000154522 13 H : -0.000054923 -0.000025107 -0.000007782 14 H : -0.000076361 0.000067936 0.000045183 15 H : -0.000068196 -0.000055529 -0.000044811 16 H : 0.000001668 -0.000116275 -0.000083834 17 H : 0.000068170 -0.000083750 -0.000060716 18 H : 0.000078173 0.000000945 0.000010638 19 H : 0.000057053 0.000093446 0.000067264 20 H : 0.000008689 0.000110881 0.000079454 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 ... 0.0010729471 RMS gradient ... 0.0001385169 MAX gradient ... 0.0003926393 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.005769671 0.035905260 0.003244555 2 C : 0.076382366 -0.042506233 -0.038298665 3 O : -0.030393516 0.024726268 0.012717353 4 C : 0.027757815 0.001689169 0.006337021 5 C : -0.038751828 0.009082531 0.004632508 6 C : 0.012930767 0.019057355 0.013821216 7 C : 0.002417969 0.008502254 0.006150968 8 C : -0.007491477 0.011846236 0.006667714 9 C : -0.043290843 0.006349643 -0.009162794 10 O : -0.009304508 0.013072583 -0.006477945 11 C : 0.010178906 -0.022256361 -0.012833270 12 C : -0.026421468 -0.010487192 -0.006067867 13 H : -0.032589202 -0.038413882 0.003389373 14 H : 0.007304862 -0.012553429 -0.007560608 15 H : 0.004319374 0.017510023 0.012547945 16 H : 0.008275183 0.010730214 0.008060714 17 H : -0.004263376 0.010809001 0.007831450 18 H : 0.034044584 -0.023848844 0.009225209 19 H : -0.002606861 0.001770485 0.000499931 20 H : 0.017270926 -0.020985080 -0.014724807 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001319866 0.0001601023 -0.0001864902 Norm of the Cartesian gradient ... 0.1614466396 RMS gradient ... 0.0208426715 MAX gradient ... 0.0763823662 ------- TIMINGS ------- Total SCF gradient time .... 0.842 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.045 sec ( 5.4%) RI-J Coulomb gradient .... 0.213 sec ( 25.3%) XC gradient .... 0.542 sec ( 64.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.351364555 Eh Current gradient norm .... 0.161446640 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 .... 0.949767661 Lowest eigenvalues of augmented Hessian: -0.039979306 0.016170636 0.016244799 0.019565611 0.023205170 Length of the computed step .... 0.329507843 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.015132 iter: 5 x= -0.008887 g= 24.633260 f(x)= 0.270712 iter: 10 x= -0.058417 g= 0.768572 f(x)= 0.000114 The output lambda is .... -0.058417 (13 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0317999364 Transforming coordinates: Iter 0: RMS(Cart)= 0.0587359986 RMS(Int)= 1.7612498907 Iter 5: RMS(Cart)= 0.0000001115 RMS(Int)= 0.0000000822 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0152395201 0.0001000000 NO MAX gradient 0.0559937418 0.0003000000 NO RMS step 0.0317999364 0.0020000000 NO MAX step 0.1011677559 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0535 Max(Angles) 4.87 Max(Dihed) 5.08 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) 1.3695 0.012150 -0.0097 1.3598 2. B(O 2,C 1) 1.2608 0.040730 -0.0225 1.2383 3. B(C 3,C 1) 1.4580 -0.002262 0.0022 1.4602 4. B(C 4,C 3) 1.3193 -0.055994 0.0341 1.3534 5. B(C 5,C 4) 1.4570 -0.007546 0.0073 1.4643 6. B(C 6,C 5) 1.3974 -0.020178 0.0161 1.4135 7. B(C 7,C 6) 1.3766 -0.018349 0.0137 1.3903 8. B(C 8,C 7) 1.3792 -0.030644 0.0229 1.4021 9. B(O 9,C 8) 1.3890 0.023827 -0.0203 1.3687 10. B(C 10,C 8) 1.3797 -0.026433 0.0197 1.3995 11. B(C 11,C 10) 1.3949 -0.004715 0.0036 1.3985 12. B(C 11,C 5) 1.3741 -0.039991 0.0293 1.4034 13. B(H 12,O 0) 1.0307 0.046484 -0.0535 0.9771 14. B(H 13,C 3) 1.0804 -0.011349 0.0139 1.0943 15. B(H 14,C 4) 1.0720 -0.021595 0.0258 1.0978 16. B(H 15,C 6) 1.0796 -0.015573 0.0191 1.0987 17. B(H 16,C 7) 1.0826 -0.013218 0.0163 1.0989 18. B(H 17,O 9) 1.0211 0.039479 -0.0441 0.9770 19. B(H 18,C 10) 1.1003 0.000560 -0.0007 1.0996 20. B(H 19,C 11) 1.0586 -0.030898 0.0354 1.0940 21. A(C 1,O 0,H 12) 120.13 0.034903 -4.87 115.26 22. A(O 2,C 1,C 3) 119.91 -0.012242 1.52 121.43 23. A(O 0,C 1,O 2) 118.06 -0.024651 2.86 120.92 24. A(O 0,C 1,C 3) 122.03 0.036892 -4.38 117.65 25. A(C 4,C 3,H 13) 119.79 -0.006251 0.96 120.75 26. A(C 1,C 3,H 13) 120.13 0.017767 -2.41 117.72 27. A(C 1,C 3,C 4) 120.08 -0.011515 1.45 121.53 28. A(C 5,C 4,H 14) 118.84 0.010413 -1.37 117.47 29. A(C 3,C 4,H 14) 117.23 0.002228 -0.19 117.04 30. A(C 3,C 4,C 5) 123.93 -0.012642 1.56 125.49 31. A(C 6,C 5,C 11) 115.86 -0.006781 0.81 116.67 32. A(C 4,C 5,C 11) 123.84 0.000699 -0.08 123.76 33. A(C 4,C 5,C 6) 120.30 0.006082 -0.73 119.57 34. A(C 5,C 6,C 7) 122.27 0.003814 -0.44 121.83 35. A(C 7,C 6,H 15) 117.62 -0.004424 0.56 118.19 36. A(C 5,C 6,H 15) 120.11 0.000611 -0.13 119.98 37. A(C 8,C 7,H 16) 116.99 -0.006842 0.89 117.89 38. A(C 6,C 7,H 16) 122.13 0.002672 -0.42 121.72 39. A(C 6,C 7,C 8) 120.87 0.004170 -0.48 120.40 40. A(O 9,C 8,C 10) 118.51 0.003987 -0.47 118.05 41. A(C 7,C 8,C 10) 118.16 -0.006818 0.80 118.95 42. A(C 7,C 8,O 9) 123.33 0.002831 -0.33 123.00 43. A(C 8,O 9,H 17) 119.16 0.029316 -4.11 115.05 44. A(C 8,C 10,C 11) 120.22 0.001726 -0.22 120.00 45. A(C 11,C 10,H 18) 118.85 -0.004079 0.56 119.41 46. A(C 8,C 10,H 18) 120.93 0.002353 -0.34 120.59 47. A(C 5,C 11,C 10) 122.63 0.003889 -0.48 122.15 48. A(C 10,C 11,H 19) 116.69 -0.002801 0.36 117.05 49. A(C 5,C 11,H 19) 120.69 -0.001089 0.12 120.80 50. D(C 3,C 1,O 0,H 12) 141.09 -0.007490 5.08 146.18 51. D(O 2,C 1,O 0,H 12) -38.91 -0.006343 4.24 -34.67 52. D(H 13,C 3,C 1,O 2) 0.00 0.000258 -0.22 -0.22 53. D(C 4,C 3,C 1,O 0) 0.00 0.001438 -1.08 -1.08 54. D(C 4,C 3,C 1,O 2) -180.00 0.000270 -0.23 -180.23 55. D(H 13,C 3,C 1,O 0) -180.00 0.001426 -1.08 -181.08 56. D(C 5,C 4,C 3,C 1) -180.00 -0.000106 0.06 -179.93 57. D(H 14,C 4,C 3,H 13) -180.00 0.000057 -0.04 -180.04 58. D(H 14,C 4,C 3,C 1) 0.00 0.000044 -0.03 -0.03 59. D(C 5,C 4,C 3,H 13) 0.00 -0.000093 0.06 0.06 60. D(C 11,C 5,C 4,H 14) 180.00 -0.000033 0.02 180.01 61. D(C 6,C 5,C 4,H 14) -0.00 -0.000075 0.05 0.04 62. D(C 6,C 5,C 4,C 3) 180.00 0.000077 -0.05 179.95 63. D(C 11,C 5,C 4,C 3) -0.00 0.000119 -0.08 -0.08 64. D(C 7,C 6,C 5,C 4) 180.00 0.000019 -0.01 179.99 65. D(H 15,C 6,C 5,C 11) -180.00 -0.000257 0.17 -179.82 66. D(H 15,C 6,C 5,C 4) 0.00 -0.000218 0.15 0.15 67. D(C 7,C 6,C 5,C 11) 0.00 -0.000020 0.02 0.02 68. D(H 16,C 7,C 6,H 15) -0.00 -0.000280 0.18 0.18 69. D(H 16,C 7,C 6,C 5) -180.00 -0.000511 0.34 -179.66 70. D(C 8,C 7,C 6,H 15) 180.00 -0.000052 0.03 180.03 71. D(C 8,C 7,C 6,C 5) 0.00 -0.000283 0.19 0.19 72. D(C 10,C 8,C 7,H 16) 180.00 0.000501 -0.33 179.67 73. D(C 10,C 8,C 7,C 6) -0.00 0.000285 -0.19 -0.19 74. D(O 9,C 8,C 7,H 16) -0.00 -0.001000 0.66 0.66 75. D(O 9,C 8,C 7,C 6) -180.00 -0.001216 0.80 -179.20 76. D(H 17,O 9,C 8,C 10) 141.96 -0.004827 3.37 145.33 77. D(H 17,O 9,C 8,C 7) -38.04 -0.003321 2.37 -35.66 78. D(H 18,C 10,C 8,C 7) 180.00 -0.000180 0.12 180.12 79. D(C 11,C 10,C 8,O 9) 180.00 0.001432 -0.94 179.06 80. D(C 11,C 10,C 8,C 7) 0.00 0.000005 0.00 0.00 81. D(H 18,C 10,C 8,O 9) -0.00 0.001248 -0.82 -0.82 82. D(H 19,C 11,C 10,H 18) -0.00 0.000206 -0.14 -0.14 83. D(C 5,C 11,C 10,H 18) -180.00 -0.000137 0.09 -179.91 84. D(C 5,C 11,C 10,C 8) 0.00 -0.000318 0.21 0.21 85. D(H 19,C 11,C 5,C 6) -180.00 -0.000039 0.02 -179.98 86. D(H 19,C 11,C 5,C 4) 0.00 -0.000080 0.05 0.06 87. D(H 19,C 11,C 10,C 8) 180.00 0.000026 -0.02 179.98 88. D(C 10,C 11,C 5,C 6) -0.00 0.000318 -0.21 -0.21 89. D(C 10,C 11,C 5,C 4) -180.00 0.000277 -0.18 -180.18 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.704 %) Internal coordinates : 0.000 s ( 0.739 %) B/P matrices and projection : 0.001 s (28.722 %) Hessian update/contruction : 0.000 s ( 8.272 %) Making the step : 0.001 s (45.301 %) Converting the step to Cartesian: 0.000 s ( 2.886 %) Storing new data : 0.000 s ( 0.950 %) Checking convergence : 0.000 s ( 0.845 %) Final printing : 0.000 s (11.580 %) Total time : 0.003 s Time for energy+gradient : 6.799 s Time for complete geometry iter : 7.388 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.085891 -0.636015 -0.660544 C -3.693066 0.407078 0.118323 O -4.525611 1.164229 0.635032 C -2.259344 0.610624 0.305594 C -1.347813 -0.218278 -0.254444 C 0.105530 -0.096783 -0.123060 C 0.944852 -1.036997 -0.762987 C 2.330184 -0.966025 -0.669871 C 2.939818 0.053048 0.075579 O 4.297554 0.182672 0.189933 C 2.132189 0.997479 0.719206 C 0.740088 0.915555 0.613129 H -4.919328 -1.068145 -0.389540 H -1.941450 1.460397 0.917483 H -1.733964 -1.051540 -0.855906 H 0.505627 -1.850803 -1.356191 H 2.981139 -1.694854 -1.172618 H 4.791976 -0.659213 0.225885 H 2.581866 1.809123 1.309199 H 0.155645 1.678445 1.135798 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -7.721214 -1.201893 -1.248247 1 C 6.0000 0 12.011 -6.978883 0.769266 0.223597 2 O 8.0000 0 15.999 -8.552165 2.200074 1.200036 3 C 6.0000 0 12.011 -4.269541 1.153913 0.577488 4 C 6.0000 0 12.011 -2.546998 -0.412485 -0.480830 5 C 6.0000 0 12.011 0.199424 -0.182894 -0.232550 6 C 6.0000 0 12.011 1.785512 -1.959641 -1.441837 7 C 6.0000 0 12.011 4.403410 -1.825523 -1.265872 8 C 6.0000 0 12.011 5.555450 0.100245 0.142823 9 O 8.0000 0 15.999 8.121199 0.345200 0.358922 10 C 6.0000 0 12.011 4.029254 1.884963 1.359103 11 C 6.0000 0 12.011 1.398564 1.730149 1.158645 12 H 1.0000 0 1.008 -9.296184 -2.018501 -0.736125 13 H 1.0000 0 1.008 -3.668808 2.759750 1.733792 14 H 1.0000 0 1.008 -3.276718 -1.987122 -1.617428 15 H 1.0000 0 1.008 0.955496 -3.497512 -2.562830 16 H 1.0000 0 1.008 5.633536 -3.202809 -2.215927 17 H 1.0000 0 1.008 9.055521 -1.245731 0.426860 18 H 1.0000 0 1.008 4.879019 3.418747 2.474028 19 H 1.0000 0 1.008 0.294126 3.171802 2.146347 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.359774298028 0.00000000 0.00000000 O 2 1 0 1.238304437650 120.91877727 0.00000000 C 2 1 3 1.460157668773 117.64923417 180.85031104 C 4 2 1 1.353369402618 121.52568091 358.91750948 C 5 4 2 1.464319329685 125.48802525 180.06544801 C 6 5 4 1.413495686303 119.57296919 179.94821854 C 7 6 5 1.390270608443 121.83018401 179.98597403 C 8 7 6 1.402090043876 120.39593293 0.18753813 O 9 8 7 1.368695001409 122.99583595 180.80207165 C 9 8 7 1.399453881952 118.95341428 359.80542599 C 11 9 8 1.398538108249 120.00201418 0.00000000 H 1 2 3 0.977137683476 115.26408120 325.32847498 H 4 2 1 1.094339488287 117.72244281 178.92544961 H 5 4 2 1.097813352224 117.04463518 359.97077140 H 7 6 5 1.098676685046 119.98383145 0.14581933 H 8 7 6 1.098948859612 121.71820883 180.33519045 H 10 9 8 0.976993116759 115.05434139 324.33999241 H 11 9 8 1.099575329302 120.59095166 180.12272562 H 12 11 9 1.093964861445 117.04534443 179.97952984 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.569601027219 0.00000000 0.00000000 O 2 1 0 2.340056257579 120.91877727 0.00000000 C 2 1 3 2.759298106326 117.64923417 180.85031104 C 4 2 1 2.557497528976 121.52568091 358.91750948 C 5 4 2 2.767162505712 125.48802525 180.06544801 C 6 5 4 2.671119738592 119.57296919 179.94821854 C 7 6 5 2.627230701997 121.83018401 179.98597403 C 8 7 6 2.649566198023 120.39593293 0.18753813 O 9 8 7 2.586458713530 122.99583595 180.80207165 C 9 8 7 2.644584573942 118.95341428 359.80542599 C 11 9 8 2.642854012443 120.00201418 0.00000000 H 1 2 3 1.846522616904 115.26408120 325.32847498 H 4 2 1 2.068001930398 117.72244281 178.92544961 H 5 4 2 2.074566581866 117.04463518 359.97077140 H 7 6 5 2.076198044462 119.98383145 0.14581933 H 8 7 6 2.076712379852 121.71820883 180.33519045 H 10 9 8 1.846249425401 115.05434139 324.33999241 H 11 9 8 2.077896235997 120.59095166 180.12272562 H 12 11 9 2.067293988265 117.04534443 179.97952984 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 208 Number of shells ... 96 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4656 Shell pairs after pre-screening ... 3825 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9864 la=0 lb=0: 1147 shell pairs la=1 lb=0: 1392 shell pairs la=1 lb=1: 446 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 300 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.62 MB left = 4087.38 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.278247624072 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.673e-04 Time for diagonalization ... 0.006 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 ... 0.009 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 ... 98118 Total number of batches ... 1541 Average number of points per batch ... 63 Average number of grid points per atom ... 4906 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 26.1 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 11.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -572.3486228354954619 0.00e+00 2.50e-03 2.26e-02 2.18e-02 0.700 0.1 2 -572.3508486606867791 -2.23e-03 2.05e-03 1.88e-02 1.65e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -572.3523777157784025 -1.53e-03 1.44e-03 1.31e-02 1.18e-02 0.700 0.1 4 -572.3534155403669956 -1.04e-03 3.50e-03 3.27e-02 8.32e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -572.3558741620533965 -2.46e-03 2.48e-04 2.27e-03 1.49e-03 0.1 *** Restarting incremental Fock matrix formation *** 6 -572.3558833865627093 -9.22e-06 2.82e-04 2.95e-03 4.50e-04 0.2 7 -572.3558500478304722 3.33e-05 2.19e-04 2.50e-03 1.27e-03 0.2 8 -572.3558883768575924 -3.83e-05 1.24e-04 1.37e-03 1.91e-04 0.2 9 -572.3558846894418366 3.69e-06 8.76e-05 9.03e-04 5.19e-04 0.2 10 -572.3558890493166018 -4.36e-06 4.95e-05 5.20e-04 7.48e-05 0.2 11 -572.3558883639825581 6.85e-07 3.50e-05 3.17e-04 1.61e-04 0.2 12 -572.3558892337098314 -8.70e-07 1.00e-05 8.89e-05 2.00e-05 0.2 13 -572.3558892048506550 2.89e-08 6.77e-06 6.50e-05 4.10e-05 0.2 14 -572.3558892429309708 -3.81e-08 3.11e-06 2.18e-05 4.56e-06 0.1 15 -572.3558892435723919 -6.41e-10 2.05e-06 1.45e-05 1.07e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -572.35588924443118 Eh -15574.59554 eV Components: Nuclear Repulsion : 614.27824762407158 Eh 16715.36091 eV Electronic Energy : -1186.63413686850276 Eh -32289.95645 eV One Electron Energy: -1997.37585916609601 Eh -54351.36030 eV Two Electron Energy: 810.74172229759324 Eh 22061.40384 eV Virial components: Potential Energy : -1139.47082858367685 Eh -31006.57759 eV Kinetic Energy : 567.11493933924567 Eh 15431.98205 eV Virial Ratio : 2.00924142451844 DFT components: N(Alpha) : 43.000041503960 electrons N(Beta) : 43.000041503960 electrons N(Total) : 86.000083007920 electrons E(X) : -73.882675061942 Eh E(C) : -2.894013035210 Eh E(XC) : -76.776688097152 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.4142e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4458e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0499e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4946e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0660e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.7492e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021133200 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.377022444362 ------------------------- -------------------- ************************************************************ * 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 : -0.000224628 -0.000120744 -0.000102276 2 C : -0.000281705 0.000026794 0.000014729 3 O : -0.000221617 0.000128077 0.000083576 4 C : -0.000287653 0.000108006 0.000063822 5 C : -0.000184068 -0.000082799 -0.000067719 6 C : -0.000011203 -0.000047692 -0.000035404 7 C : 0.000040415 -0.000281314 -0.000200333 8 C : 0.000225513 -0.000208078 -0.000143997 9 C : 0.000286809 0.000012767 0.000017529 10 O : 0.000390212 0.000013051 0.000030525 11 C : 0.000214257 0.000229243 0.000165470 12 C : 0.000047532 0.000230022 0.000163210 13 H : -0.000062280 -0.000024438 -0.000003056 14 H : -0.000075938 0.000069508 0.000046028 15 H : -0.000065706 -0.000055635 -0.000043944 16 H : 0.000000868 -0.000114483 -0.000081740 17 H : 0.000065576 -0.000084435 -0.000060662 18 H : 0.000078058 -0.000001765 0.000009294 19 H : 0.000055393 0.000091842 0.000065658 20 H : 0.000010164 0.000112073 0.000079289 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 ... 0.0010759531 RMS gradient ... 0.0001389050 MAX gradient ... 0.0003902117 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.021731147 0.018225334 0.008960691 2 C : 0.037734550 -0.026710656 -0.020193211 3 O : -0.011516949 0.012907705 0.003367523 4 C : -0.001697113 0.009348100 0.010397176 5 C : -0.012280266 -0.001050278 -0.001746011 6 C : 0.005573476 0.008521506 0.006256836 7 C : 0.001729134 0.004400787 0.002795950 8 C : -0.005964884 0.003904298 0.000606812 9 C : -0.014935510 0.005386309 -0.002214686 10 O : 0.000117720 -0.007509987 -0.005704058 11 C : 0.009051911 -0.007881230 -0.002534014 12 C : -0.008481925 -0.007884476 -0.004609485 13 H : 0.003123515 -0.014854973 -0.003276939 14 H : 0.005430061 -0.003830189 -0.001696386 15 H : -0.000653928 0.002904992 0.001934336 16 H : 0.002679670 0.000699970 0.000653185 17 H : 0.001238819 0.002449178 0.002026206 18 H : 0.009242905 0.001604244 0.005992189 19 H : -0.002590310 0.001442326 0.000500203 20 H : 0.003930271 -0.002072960 -0.001516318 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000925906 0.0000787237 -0.0000520398 Norm of the Cartesian gradient ... 0.0737918017 RMS gradient ... 0.0095264806 MAX gradient ... 0.0377345495 ------- TIMINGS ------- Total SCF gradient time .... 0.851 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.039 sec ( 4.6%) RI-J Coulomb gradient .... 0.226 sec ( 26.5%) XC gradient .... 0.547 sec ( 64.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.377022444 Eh Current gradient norm .... 0.073791802 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 .... 0.920762128 Lowest eigenvalues of augmented Hessian: -0.013567463 0.016178211 0.016245010 0.019573631 0.023445289 Length of the computed step .... 0.423697348 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.015130 iter: 5 x= -0.011039 g= 28.318710 f(x)= 0.287666 iter: 10 x= -0.032937 g= 2.492245 f(x)= 0.000002 The output lambda is .... -0.032937 (12 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0317999364 Transforming coordinates: Iter 0: RMS(Cart)= 0.0464022981 RMS(Int)= 0.6667170868 Iter 5: RMS(Cart)= 0.0000011030 RMS(Int)= 0.0000008636 done Storing new coordinates .... done The predicted energy change is .... -0.007046741 Previously predicted energy change .... -0.021711059 Actually observed energy change .... -0.025657889 Ratio of predicted to observed change .... 1.181788938 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0256578892 0.0000050000 NO RMS gradient 0.0054859459 0.0001000000 NO MAX gradient 0.0226466835 0.0003000000 NO RMS step 0.0317999364 0.0020000000 NO MAX step 0.1529386718 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0156 Max(Angles) 4.97 Max(Dihed) 8.76 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3598 -0.000464 -0.0002 1.3596 2. B(O 2,C 1) 1.2383 0.017040 -0.0156 1.2227 3. B(C 3,C 1) 1.4602 -0.004588 0.0067 1.4669 4. B(C 4,C 3) 1.3534 -0.011663 0.0132 1.3666 5. B(C 5,C 4) 1.4643 0.002036 -0.0025 1.4619 6. B(C 6,C 5) 1.4135 -0.003709 0.0055 1.4190 7. B(C 7,C 6) 1.3903 -0.005185 0.0067 1.3970 8. B(C 8,C 7) 1.4021 -0.007971 0.0105 1.4126 9. B(O 9,C 8) 1.3687 0.008751 -0.0124 1.3563 10. B(C 10,C 8) 1.3995 -0.008946 0.0113 1.4108 11. B(C 11,C 10) 1.3985 0.001246 -0.0012 1.3973 12. B(C 11,C 5) 1.4034 -0.011242 0.0143 1.4176 13. B(H 12,O 0) 0.9771 0.002997 -0.0079 0.9692 14. B(H 13,C 3) 1.0943 -0.002346 0.0050 1.0993 15. B(H 14,C 4) 1.0978 -0.003034 0.0067 1.1045 16. B(H 15,C 6) 1.0987 -0.001943 0.0045 1.1032 17. B(H 16,C 7) 1.0989 -0.001818 0.0041 1.1031 18. B(H 17,O 9) 0.9770 0.003515 -0.0082 0.9687 19. B(H 18,C 10) 1.0996 0.000274 -0.0006 1.0990 20. B(H 19,C 11) 1.0940 -0.004270 0.0092 1.1031 21. A(C 1,O 0,H 12) 115.26 0.022647 -4.97 110.29 22. A(O 2,C 1,C 3) 121.43 -0.008700 1.65 123.08 23. A(O 0,C 1,O 2) 120.92 -0.009366 1.79 122.71 24. A(O 0,C 1,C 3) 117.65 0.018068 -3.45 114.20 25. A(C 4,C 3,H 13) 120.75 -0.002882 0.74 121.49 26. A(C 1,C 3,H 13) 117.72 0.010366 -2.22 115.51 27. A(C 1,C 3,C 4) 121.53 -0.007484 1.48 123.00 28. A(C 5,C 4,H 14) 117.47 0.005052 -1.06 116.40 29. A(C 3,C 4,H 14) 117.04 0.001233 -0.18 116.87 30. A(C 3,C 4,C 5) 125.49 -0.006285 1.24 126.73 31. A(C 6,C 5,C 11) 116.67 -0.003233 0.60 117.27 32. A(C 4,C 5,C 11) 123.76 0.000911 -0.16 123.60 33. A(C 4,C 5,C 6) 119.57 0.002322 -0.45 119.12 34. A(C 5,C 6,C 7) 121.83 0.001208 -0.23 121.60 35. A(C 7,C 6,H 15) 118.19 -0.002762 0.58 118.77 36. A(C 5,C 6,H 15) 119.98 0.001555 -0.35 119.64 37. A(C 8,C 7,H 16) 117.89 -0.003908 0.82 118.70 38. A(C 6,C 7,H 16) 121.72 0.002077 -0.48 121.24 39. A(C 6,C 7,C 8) 120.40 0.001832 -0.34 120.06 40. A(O 9,C 8,C 10) 118.04 0.000404 -0.10 117.94 41. A(C 7,C 8,C 10) 118.95 -0.001990 0.41 119.36 42. A(C 7,C 8,O 9) 123.00 0.001597 -0.31 122.69 43. A(C 8,O 9,H 17) 115.05 0.016983 -3.77 111.29 44. A(C 8,C 10,C 11) 120.00 0.000163 -0.04 119.96 45. A(C 11,C 10,H 18) 119.41 -0.003171 0.69 120.10 46. A(C 8,C 10,H 18) 120.59 0.003008 -0.65 119.94 47. A(C 5,C 11,C 10) 122.15 0.002022 -0.40 121.75 48. A(C 10,C 11,H 19) 117.05 -0.003023 0.62 117.67 49. A(C 5,C 11,H 19) 120.80 0.001002 -0.22 120.59 50. D(C 3,C 1,O 0,H 12) 146.18 -0.007573 8.48 154.66 51. D(O 2,C 1,O 0,H 12) -34.67 -0.007530 8.76 -25.91 52. D(H 13,C 3,C 1,O 2) -0.22 0.000666 -0.99 -1.21 53. D(C 4,C 3,C 1,O 0) -1.08 0.000731 -0.72 -1.81 54. D(C 4,C 3,C 1,O 2) 179.77 0.000692 -1.02 178.75 55. D(H 13,C 3,C 1,O 0) 178.93 0.000705 -0.69 178.23 56. D(C 5,C 4,C 3,C 1) -179.93 -0.000019 0.01 -179.92 57. D(H 14,C 4,C 3,H 13) 179.96 0.000086 -0.08 179.88 58. D(H 14,C 4,C 3,C 1) -0.03 0.000058 -0.05 -0.08 59. D(C 5,C 4,C 3,H 13) 0.06 0.000009 -0.02 0.04 60. D(C 11,C 5,C 4,H 14) -179.99 -0.000000 -0.02 -180.00 61. D(C 6,C 5,C 4,H 14) 0.04 -0.000002 -0.02 0.02 62. D(C 6,C 5,C 4,C 3) 179.95 0.000071 -0.09 179.86 63. D(C 11,C 5,C 4,C 3) -0.08 0.000073 -0.08 -0.16 64. D(C 7,C 6,C 5,C 4) 179.99 0.000048 -0.05 179.93 65. D(H 15,C 6,C 5,C 11) -179.82 -0.000138 0.14 -179.69 66. D(H 15,C 6,C 5,C 4) 0.15 -0.000135 0.14 0.29 67. D(C 7,C 6,C 5,C 11) 0.02 0.000045 -0.06 -0.05 68. D(H 16,C 7,C 6,H 15) 0.18 -0.000137 0.13 0.31 69. D(H 16,C 7,C 6,C 5) -179.66 -0.000324 0.32 -179.34 70. D(C 8,C 7,C 6,H 15) -179.97 -0.000032 0.03 -179.94 71. D(C 8,C 7,C 6,C 5) 0.19 -0.000219 0.23 0.41 72. D(C 10,C 8,C 7,H 16) 179.66 0.000313 -0.29 179.38 73. D(C 10,C 8,C 7,C 6) -0.19 0.000203 -0.20 -0.39 74. D(O 9,C 8,C 7,H 16) 0.66 -0.000431 0.36 1.02 75. D(O 9,C 8,C 7,C 6) -179.20 -0.000540 0.45 -178.75 76. D(H 17,O 9,C 8,C 10) 145.33 -0.004700 5.52 150.84 77. D(H 17,O 9,C 8,C 7) -35.66 -0.003985 4.87 -30.79 78. D(H 18,C 10,C 8,C 7) -179.88 -0.000050 0.03 -179.85 79. D(C 11,C 10,C 8,O 9) 179.06 0.000715 -0.60 178.45 80. D(C 11,C 10,C 8,C 7) 0.00 -0.000005 0.01 0.01 81. D(H 18,C 10,C 8,O 9) -0.82 0.000670 -0.58 -1.41 82. D(H 19,C 11,C 10,H 18) -0.14 0.000098 -0.07 -0.21 83. D(C 5,C 11,C 10,H 18) -179.91 -0.000118 0.14 -179.78 84. D(C 5,C 11,C 10,C 8) 0.21 -0.000170 0.16 0.36 85. D(H 19,C 11,C 5,C 6) -179.98 -0.000058 0.08 -179.90 86. D(H 19,C 11,C 5,C 4) 0.05 -0.000061 0.07 0.13 87. D(H 19,C 11,C 10,C 8) 179.98 0.000045 -0.05 179.93 88. D(C 10,C 11,C 5,C 6) -0.21 0.000157 -0.13 -0.34 89. D(C 10,C 11,C 5,C 4) 179.82 0.000154 -0.14 179.68 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.320 %) Internal coordinates : 0.000 s ( 0.396 %) B/P matrices and projection : 0.003 s (57.412 %) Hessian update/contruction : 0.000 s ( 9.267 %) Making the step : 0.001 s (24.242 %) Converting the step to Cartesian: 0.000 s ( 1.507 %) Storing new data : 0.000 s ( 0.452 %) Checking convergence : 0.000 s ( 0.546 %) Final printing : 0.000 s ( 5.858 %) Total time : 0.005 s Time for energy+gradient : 6.436 s Time for complete geometry iter : 6.982 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.036805 -0.656648 -0.667253 C -3.718829 0.399557 0.127654 O -4.564115 1.121933 0.636234 C -2.277542 0.602733 0.309845 C -1.334623 -0.220111 -0.239056 C 0.116181 -0.095707 -0.109746 C 0.950778 -1.048583 -0.749230 C 2.343166 -0.978142 -0.660988 C 2.953518 0.054299 0.085317 O 4.299431 0.187762 0.186324 C 2.144029 1.013132 0.730033 C 0.752723 0.934997 0.626579 H -4.920656 -0.988354 -0.447908 H -1.995645 1.469535 0.924415 H -1.703041 -1.069511 -0.841347 H 0.496658 -1.864330 -1.336836 H 2.986624 -1.715951 -1.169324 H 4.742793 -0.672194 0.137516 H 2.608871 1.821910 1.311075 H 0.156485 1.703671 1.146693 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -7.628456 -1.240885 -1.260926 1 C 6.0000 0 12.011 -7.027569 0.755054 0.241231 2 O 8.0000 0 15.999 -8.624928 2.120146 1.202308 3 C 6.0000 0 12.011 -4.303931 1.139000 0.585521 4 C 6.0000 0 12.011 -2.522072 -0.415950 -0.451750 5 C 6.0000 0 12.011 0.219550 -0.180861 -0.207389 6 C 6.0000 0 12.011 1.796709 -1.981534 -1.415839 7 C 6.0000 0 12.011 4.427942 -1.848420 -1.249087 8 C 6.0000 0 12.011 5.581341 0.102610 0.161226 9 O 8.0000 0 15.999 8.124747 0.354818 0.352102 10 C 6.0000 0 12.011 4.051627 1.914543 1.379562 11 C 6.0000 0 12.011 1.422440 1.766888 1.184063 12 H 1.0000 0 1.008 -9.298691 -1.867717 -0.846423 13 H 1.0000 0 1.008 -3.771222 2.777019 1.746891 14 H 1.0000 0 1.008 -3.218280 -2.021083 -1.589916 15 H 1.0000 0 1.008 0.938548 -3.523073 -2.526253 16 H 1.0000 0 1.008 5.643901 -3.242678 -2.209702 17 H 1.0000 0 1.008 8.962579 -1.270262 0.259868 18 H 1.0000 0 1.008 4.930051 3.442912 2.477573 19 H 1.0000 0 1.008 0.295714 3.219472 2.166936 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.359615564180 0.00000000 0.00000000 O 2 1 0 1.222697426081 122.71539474 0.00000000 C 2 1 3 1.466895743339 114.20496008 180.55961016 C 4 2 1 1.366550508880 123.00185798 358.19218491 C 5 4 2 1.461858020429 126.72754487 180.07680922 C 6 5 4 1.418965234889 119.12482111 179.86229687 C 7 6 5 1.396959034479 121.59554909 179.93092088 C 8 7 6 1.412598844839 120.05892317 0.41343492 O 9 8 7 1.356279973506 122.68648370 181.24912698 C 9 8 7 1.410777491209 119.35763302 359.60610452 C 11 9 8 1.397332964946 119.96535509 0.00000000 H 1 2 3 0.969191962369 110.29378577 334.09406016 H 4 2 1 1.099321816431 115.50548110 178.23039874 H 5 4 2 1.104521019577 116.86747892 359.91814194 H 7 6 5 1.103154208323 119.63696699 0.28521674 H 8 7 6 1.103089220982 121.23699450 180.65339172 H 10 9 8 0.968749387974 111.28832045 329.21935496 H 11 9 8 1.099004447749 119.93943634 180.15356712 H 12 11 9 1.103122077694 117.66472884 179.93192586 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.569301063717 0.00000000 0.00000000 O 2 1 0 2.310563279943 122.71539474 0.00000000 C 2 1 3 2.772031221926 114.20496008 180.55961016 C 4 2 1 2.582406209953 123.00185798 358.19218491 C 5 4 2 2.762511305288 126.72754487 180.07680922 C 6 5 4 2.681455687495 119.12482111 179.86229687 C 7 6 5 2.639869995473 121.59554909 179.93092088 C 8 7 6 2.669424953839 120.05892317 0.41343492 O 9 8 7 2.562997710849 122.68648370 181.24912698 C 9 8 7 2.665983094286 119.35763302 359.60610452 C 11 9 8 2.640576621649 119.96535509 0.00000000 H 1 2 3 1.831507380076 110.29378577 334.09406016 H 4 2 1 2.077417166100 115.50548110 178.23039874 H 5 4 2 2.087242236161 116.86747892 359.91814194 H 7 6 5 2.084659337213 119.63696699 0.28521674 H 8 7 6 2.084536528937 121.23699450 180.65339172 H 10 9 8 1.830671035675 111.28832045 329.21935496 H 11 9 8 2.076817426207 119.93943634 180.15356712 H 12 11 9 2.084598619123 117.66472884 179.93192586 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 208 Number of shells ... 96 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4656 Shell pairs after pre-screening ... 3819 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9848 la=0 lb=0: 1145 shell pairs la=1 lb=0: 1390 shell pairs la=1 lb=1: 444 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 300 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.61 MB left = 4087.39 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.348555086397 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.842e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.007 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 98129 Total number of batches ... 1542 Average number of points per batch ... 63 Average number of grid points per atom ... 4906 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 11.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -572.3578757057609891 0.00e+00 1.45e-03 1.18e-02 2.73e-02 0.700 0.2 2 -572.3596353914265364 -1.76e-03 1.23e-03 1.05e-02 1.98e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -572.3609077751734731 -1.27e-03 8.87e-04 7.73e-03 1.35e-02 0.700 0.1 4 -572.3617770695148010 -8.69e-04 2.14e-03 1.83e-02 9.62e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -572.3638631155738494 -2.09e-03 1.48e-04 1.81e-03 8.85e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -572.3638659027917583 -2.79e-06 1.79e-04 1.90e-03 3.33e-04 0.2 7 -572.3638542420499107 1.17e-05 1.35e-04 1.49e-03 7.76e-04 0.1 8 -572.3638682148612133 -1.40e-05 9.37e-05 9.22e-04 1.07e-04 0.1 9 -572.3638664256275206 1.79e-06 6.47e-05 5.96e-04 2.92e-04 0.2 10 -572.3638686930833046 -2.27e-06 3.65e-05 4.85e-04 7.99e-05 0.2 11 -572.3638681947977602 4.98e-07 2.66e-05 3.40e-04 1.52e-04 0.2 12 -572.3638687930708784 -5.98e-07 7.66e-06 6.81e-05 1.52e-05 0.2 13 -572.3638687764412225 1.66e-08 5.20e-06 4.69e-05 3.33e-05 0.2 14 -572.3638687960919924 -1.97e-08 1.61e-06 1.34e-05 2.79e-06 0.2 15 -572.3638687958903120 2.02e-10 1.15e-06 9.14e-06 6.58e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -572.36386879551173 Eh -15574.81268 eV Components: Nuclear Repulsion : 613.34855508639680 Eh 16690.06269 eV Electronic Energy : -1185.71242388190853 Eh -32264.87537 eV One Electron Energy: -1995.43553204152067 Eh -54298.56131 eV Two Electron Energy: 809.72310815961214 Eh 22033.68594 eV Virial components: Potential Energy : -1139.42204432373092 Eh -31005.25010 eV Kinetic Energy : 567.05817552821929 Eh 15430.43742 eV Virial Ratio : 2.00935652371531 DFT components: N(Alpha) : 43.000018944790 electrons N(Beta) : 43.000018944790 electrons N(Total) : 86.000037889580 electrons E(X) : -73.864681690863 Eh E(C) : -2.893041532722 Eh E(XC) : -76.757723223585 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.0168e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.1441e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1482e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.8540e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.5805e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7680e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021067986 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.384936781883 ------------------------- -------------------- ************************************************************ * 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 : -0.000218512 -0.000122571 -0.000104082 2 C : -0.000279196 0.000026075 0.000014247 3 O : -0.000222204 0.000121801 0.000082014 4 C : -0.000290996 0.000105028 0.000062190 5 C : -0.000182828 -0.000083562 -0.000066335 6 C : -0.000011183 -0.000046802 -0.000033924 7 C : 0.000034615 -0.000284961 -0.000199605 8 C : 0.000228256 -0.000211738 -0.000143825 9 C : 0.000288025 0.000013439 0.000018031 10 O : 0.000390026 0.000011566 0.000027259 11 C : 0.000212053 0.000234004 0.000167258 12 C : 0.000047067 0.000238054 0.000166393 13 H : -0.000061619 -0.000019065 -0.000003008 14 H : -0.000076547 0.000069988 0.000046147 15 H : -0.000064524 -0.000056201 -0.000043087 16 H : 0.000000430 -0.000114072 -0.000080224 17 H : 0.000064577 -0.000085184 -0.000060406 18 H : 0.000077357 0.000000385 0.000008002 19 H : 0.000054927 0.000091155 0.000064543 20 H : 0.000010276 0.000112660 0.000078414 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 ... 0.0010784561 RMS gradient ... 0.0001392281 MAX gradient ... 0.0003900263 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.014642582 0.011812815 0.004304190 2 C : 0.006709019 -0.010296233 -0.005724537 3 O : 0.002095495 0.003154498 -0.002675140 4 C : -0.009026021 0.006387492 0.007747025 5 C : 0.000479709 -0.004165479 -0.003428558 6 C : 0.001017531 0.002718418 0.002025284 7 C : -0.000283843 0.000698621 0.000142847 8 C : -0.002468986 -0.000685899 -0.002765769 9 C : 0.001647562 0.002855654 0.001552954 10 O : -0.001865020 -0.008295716 -0.006906868 11 C : 0.005726294 -0.000922470 0.001972909 12 C : -0.002484797 -0.002728227 -0.001576313 13 H : 0.010556783 -0.006751592 -0.000655222 14 H : 0.002585397 -0.000784510 -0.000001997 15 H : -0.001004087 -0.000779068 -0.000616252 16 H : 0.000711620 -0.001336043 -0.000911013 17 H : 0.001728199 0.000119843 0.000287819 18 H : 0.000078192 0.005998959 0.005494483 19 H : -0.002069103 0.000815554 0.000268684 20 H : 0.000508637 0.002183384 0.001465473 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001023013 0.0001126314 -0.0001285079 Norm of the Cartesian gradient ... 0.0354255870 RMS gradient ... 0.0045734236 MAX gradient ... 0.0146425815 ------- TIMINGS ------- Total SCF gradient time .... 0.845 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.038 sec ( 4.5%) RI-J Coulomb gradient .... 0.223 sec ( 26.5%) XC gradient .... 0.544 sec ( 64.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.384936782 Eh Current gradient norm .... 0.035425587 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 .... 0.900624100 Lowest eigenvalues of augmented Hessian: -0.007328744 0.016172927 0.016245003 0.019579155 0.023200291 Length of the computed step .... 0.482553077 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.015117 iter: 5 x= -0.001401 g= 90.523139 f(x)= 0.495155 iter: 10 x= -0.009307 g= 13.787639 f(x)= 0.000000 The output lambda is .... -0.009307 (11 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0476999046 Transforming coordinates: Iter 0: RMS(Cart)= 0.0679963782 RMS(Int)= 0.0465957822 Iter 5: RMS(Cart)= 0.0000213981 RMS(Int)= 0.0000160615 done Storing new coordinates .... done The predicted energy change is .... -0.004391930 Previously predicted energy change .... -0.007046741 Actually observed energy change .... -0.007914338 Ratio of predicted to observed change .... 1.123120265 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0079143375 0.0000050000 NO RMS gradient 0.0025217364 0.0001000000 NO MAX gradient 0.0112271629 0.0003000000 NO RMS step 0.0476999046 0.0020000000 NO MAX step 0.2550195625 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0077 Max(Angles) 4.23 Max(Dihed) 14.61 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) 1.3596 -0.005106 0.0055 1.3651 2. B(O 2,C 1) 1.2227 -0.000699 -0.0056 1.2171 3. B(C 3,C 1) 1.4669 -0.003757 0.0077 1.4746 4. B(C 4,C 3) 1.3666 0.004506 0.0026 1.3691 5. B(C 5,C 4) 1.4619 0.002445 -0.0036 1.4582 6. B(C 6,C 5) 1.4190 0.002067 0.0004 1.4193 7. B(C 7,C 6) 1.3970 0.000469 0.0025 1.3995 8. B(C 8,C 7) 1.4126 0.001468 0.0032 1.4158 9. B(O 9,C 8) 1.3563 -0.002104 -0.0021 1.3542 10. B(C 10,C 8) 1.4108 -0.000479 0.0054 1.4162 11. B(C 11,C 10) 1.3973 0.002293 -0.0028 1.3946 12. B(C 11,C 5) 1.4176 0.000338 0.0062 1.4238 13. B(H 12,O 0) 0.9692 -0.007464 0.0068 0.9760 14. B(H 13,C 3) 1.0993 0.000042 0.0025 1.1018 15. B(H 14,C 4) 1.1045 0.001271 0.0017 1.1063 16. B(H 15,C 6) 1.1032 0.001180 0.0006 1.1038 17. B(H 16,C 7) 1.1031 0.000795 0.0010 1.1041 18. B(H 17,O 9) 0.9687 -0.005568 0.0037 0.9725 19. B(H 18,C 10) 1.0990 -0.000132 0.0001 1.0991 20. B(H 19,C 11) 1.1031 0.001938 0.0022 1.1053 21. A(C 1,O 0,H 12) 110.29 0.011227 -4.23 106.06 22. A(O 2,C 1,C 3) 123.08 -0.003774 1.25 124.33 23. A(O 0,C 1,O 2) 122.72 0.001051 0.52 123.23 24. A(O 0,C 1,C 3) 114.20 0.002723 -1.76 112.44 25. A(C 4,C 3,H 13) 121.49 -0.000966 0.54 122.04 26. A(C 1,C 3,H 13) 115.51 0.004586 -1.78 113.73 27. A(C 1,C 3,C 4) 123.00 -0.003621 1.23 124.23 28. A(C 5,C 4,H 14) 116.40 0.001634 -0.74 115.67 29. A(C 3,C 4,H 14) 116.87 0.000349 -0.11 116.76 30. A(C 3,C 4,C 5) 126.73 -0.001983 0.85 127.57 31. A(C 6,C 5,C 11) 117.27 -0.000622 0.33 117.61 32. A(C 4,C 5,C 11) 123.60 0.000567 -0.15 123.45 33. A(C 4,C 5,C 6) 119.12 0.000054 -0.18 118.94 34. A(C 5,C 6,C 7) 121.60 -0.000095 -0.08 121.51 35. A(C 7,C 6,H 15) 118.77 -0.001324 0.50 119.26 36. A(C 5,C 6,H 15) 119.64 0.001419 -0.42 119.22 37. A(C 8,C 7,H 16) 118.70 -0.001759 0.68 119.38 38. A(C 6,C 7,H 16) 121.24 0.001497 -0.50 120.74 39. A(C 6,C 7,C 8) 120.06 0.000262 -0.18 119.88 40. A(O 9,C 8,C 10) 117.94 -0.000410 -0.00 117.94 41. A(C 7,C 8,C 10) 119.36 0.000259 0.13 119.49 42. A(C 7,C 8,O 9) 122.69 0.000155 -0.14 122.55 43. A(C 8,O 9,H 17) 111.29 0.006089 -2.68 108.61 44. A(C 8,C 10,C 11) 119.97 -0.000520 0.08 120.04 45. A(C 11,C 10,H 18) 120.10 -0.002055 0.70 120.80 46. A(C 8,C 10,H 18) 119.94 0.002575 -0.78 119.16 47. A(C 5,C 11,C 10) 121.75 0.000717 -0.29 121.46 48. A(C 10,C 11,H 19) 117.66 -0.002284 0.69 118.36 49. A(C 5,C 11,H 19) 120.59 0.001567 -0.40 120.18 50. D(C 3,C 1,O 0,H 12) 154.65 -0.006859 14.61 169.27 51. D(O 2,C 1,O 0,H 12) -25.91 -0.006906 14.53 -11.38 52. D(H 13,C 3,C 1,O 2) -1.21 0.000454 -1.14 -2.35 53. D(C 4,C 3,C 1,O 0) -1.81 0.000528 -1.42 -3.23 54. D(C 4,C 3,C 1,O 2) 178.75 0.000544 -1.33 177.42 55. D(H 13,C 3,C 1,O 0) 178.23 0.000438 -1.23 177.00 56. D(C 5,C 4,C 3,C 1) -179.92 -0.000039 0.09 -179.83 57. D(H 14,C 4,C 3,H 13) 179.88 0.000099 -0.18 179.70 58. D(H 14,C 4,C 3,C 1) -0.08 0.000002 0.02 -0.07 59. D(C 5,C 4,C 3,H 13) 0.04 0.000058 -0.10 -0.06 60. D(C 11,C 5,C 4,H 14) 180.00 0.000010 -0.05 179.95 61. D(C 6,C 5,C 4,H 14) 0.02 0.000028 -0.09 -0.07 62. D(C 6,C 5,C 4,C 3) 179.86 0.000067 -0.17 179.70 63. D(C 11,C 5,C 4,C 3) -0.16 0.000049 -0.13 -0.29 64. D(C 7,C 6,C 5,C 4) 179.93 0.000043 -0.08 179.85 65. D(H 15,C 6,C 5,C 11) -179.69 -0.000029 0.06 -179.64 66. D(H 15,C 6,C 5,C 4) 0.29 -0.000045 0.09 0.38 67. D(C 7,C 6,C 5,C 11) -0.05 0.000059 -0.12 -0.17 68. D(H 16,C 7,C 6,H 15) 0.30 -0.000043 0.09 0.40 69. D(H 16,C 7,C 6,C 5) -179.35 -0.000140 0.27 -179.08 70. D(C 8,C 7,C 6,H 15) -179.94 -0.000016 0.04 -179.90 71. D(C 8,C 7,C 6,C 5) 0.41 -0.000112 0.21 0.63 72. D(C 10,C 8,C 7,H 16) 179.37 0.000105 -0.18 179.19 73. D(C 10,C 8,C 7,C 6) -0.39 0.000071 -0.13 -0.52 74. D(O 9,C 8,C 7,H 16) 1.02 -0.000050 0.09 1.11 75. D(O 9,C 8,C 7,C 6) -178.75 -0.000085 0.15 -178.60 76. D(H 17,O 9,C 8,C 10) 150.84 -0.004274 9.87 160.71 77. D(H 17,O 9,C 8,C 7) -30.78 -0.004111 9.61 -21.17 78. D(H 18,C 10,C 8,C 7) -179.85 0.000051 -0.11 -179.95 79. D(C 11,C 10,C 8,O 9) 178.45 0.000176 -0.31 178.14 80. D(C 11,C 10,C 8,C 7) 0.01 0.000020 -0.04 -0.03 81. D(H 18,C 10,C 8,O 9) -1.41 0.000208 -0.37 -1.79 82. D(H 19,C 11,C 10,H 18) -0.21 0.000005 0.02 -0.19 83. D(C 5,C 11,C 10,H 18) -179.78 -0.000095 0.20 -179.58 84. D(C 5,C 11,C 10,C 8) 0.36 -0.000070 0.13 0.50 85. D(H 19,C 11,C 5,C 6) -179.90 -0.000054 0.12 -179.78 86. D(H 19,C 11,C 5,C 4) 0.12 -0.000037 0.08 0.21 87. D(H 19,C 11,C 10,C 8) 179.93 0.000030 -0.04 179.89 88. D(C 10,C 11,C 5,C 6) -0.34 0.000032 -0.05 -0.40 89. D(C 10,C 11,C 5,C 4) 179.68 0.000049 -0.09 179.59 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.359 %) Internal coordinates : 0.000 s ( 0.398 %) B/P matrices and projection : 0.003 s (55.688 %) Hessian update/contruction : 0.000 s ( 8.667 %) Making the step : 0.001 s (25.403 %) Converting the step to Cartesian: 0.000 s ( 1.793 %) Storing new data : 0.000 s ( 0.478 %) Checking convergence : 0.000 s ( 0.498 %) Final printing : 0.000 s ( 6.695 %) Total time : 0.005 s Time for energy+gradient : 6.432 s Time for complete geometry iter : 7.032 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.015711 -0.682134 -0.666899 C -3.731743 0.376708 0.146607 O -4.588630 1.073981 0.657390 C -2.281530 0.581688 0.318185 C -1.319895 -0.233475 -0.215932 C 0.127010 -0.102298 -0.090449 C 0.960905 -1.063240 -0.719493 C 2.355843 -0.987407 -0.636594 C 2.962902 0.058965 0.099023 O 4.306518 0.199967 0.191929 C 2.148592 1.026974 0.735769 C 0.759986 0.946283 0.635536 H -4.974574 -0.841201 -0.578339 H -2.027462 1.462933 0.928824 H -1.672967 -1.096920 -0.810570 H 0.498384 -1.884173 -1.294345 H 2.992661 -1.733393 -1.143571 H 4.722848 -0.656112 -0.006884 H 2.625544 1.837391 1.304782 H 0.151321 1.715463 1.145026 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -7.588594 -1.289047 -1.260256 1 C 6.0000 0 12.011 -7.051973 0.711875 0.277048 2 O 8.0000 0 15.999 -8.671253 2.029530 1.242287 3 C 6.0000 0 12.011 -4.311467 1.099232 0.601282 4 C 6.0000 0 12.011 -2.494240 -0.441204 -0.408052 5 C 6.0000 0 12.011 0.240014 -0.193315 -0.170924 6 C 6.0000 0 12.011 1.815848 -2.009233 -1.359645 7 C 6.0000 0 12.011 4.451898 -1.865929 -1.202989 8 C 6.0000 0 12.011 5.599073 0.111427 0.187127 9 O 8.0000 0 15.999 8.138139 0.377883 0.362694 10 C 6.0000 0 12.011 4.060250 1.940699 1.390403 11 C 6.0000 0 12.011 1.436165 1.788217 1.200988 12 H 1.0000 0 1.008 -9.400582 -1.589639 -1.092902 13 H 1.0000 0 1.008 -3.831349 2.764544 1.755224 14 H 1.0000 0 1.008 -3.161449 -2.072879 -1.531755 15 H 1.0000 0 1.008 0.941809 -3.560572 -2.445957 16 H 1.0000 0 1.008 5.655310 -3.275639 -2.161036 17 H 1.0000 0 1.008 8.924890 -1.239872 -0.013008 18 H 1.0000 0 1.008 4.961559 3.472167 2.465682 19 H 1.0000 0 1.008 0.285956 3.241754 2.163785 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.365129081871 0.00000000 0.00000000 O 2 1 0 1.217104286823 123.22968655 0.00000000 C 2 1 3 1.474643743836 112.44032415 180.64290458 C 4 2 1 1.369128646506 124.23457191 356.77293678 C 5 4 2 1.458248128703 127.57350842 180.17423575 C 6 5 4 1.419326524307 118.94161300 179.69595565 C 7 6 5 1.399454792994 121.51296645 179.84820943 C 8 7 6 1.415820622775 119.88161858 0.62506570 O 9 8 7 1.354185101864 122.54899969 181.39840621 C 9 8 7 1.416187642898 119.48760752 359.47806056 C 11 9 8 1.394555343347 120.04513577 359.96822977 H 1 2 3 0.975993310009 106.06357660 348.62202811 H 4 2 1 1.101827543688 113.72987887 176.99494500 H 5 4 2 1.106251229777 116.75889104 359.93640125 H 7 6 5 1.103771407478 119.22072792 0.37624191 H 8 7 6 1.104109615958 120.73696507 180.92117065 H 10 9 8 0.972485675921 108.60747043 338.82384570 H 11 9 8 1.099106797587 119.15986033 180.04630978 H 12 11 9 1.105300599990 118.35493871 179.88877568 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.579720102188 0.00000000 0.00000000 O 2 1 0 2.299993778518 123.22968655 0.00000000 C 2 1 3 2.786672820950 112.44032415 180.64290458 C 4 2 1 2.587278184002 124.23457191 356.77293678 C 5 4 2 2.755689598552 127.57350842 180.17423575 C 6 5 4 2.682138425551 118.94161300 179.69595565 C 7 6 5 2.644586295561 121.51296645 179.84820943 C 8 7 6 2.675513231802 119.88161858 0.62506570 O 9 8 7 2.559038977158 122.54899969 181.39840621 C 9 8 7 2.676206799320 119.48760752 359.47806056 C 11 9 8 2.635327677522 120.04513577 359.96822977 H 1 2 3 1.844360064456 106.06357660 348.62202811 H 4 2 1 2.082152304382 113.72987887 176.99494500 H 5 4 2 2.090511859593 116.75889104 359.93640125 H 7 6 5 2.085825674586 119.22072792 0.37624191 H 8 7 6 2.086464795990 120.73696507 180.92117065 H 10 9 8 1.837731596652 108.60747043 338.82384570 H 11 9 8 2.077010839371 119.15986033 180.04630978 H 12 11 9 2.088715429640 118.35493871 179.88877568 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 208 Number of shells ... 96 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4656 Shell pairs after pre-screening ... 3815 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9827 la=0 lb=0: 1142 shell pairs la=1 lb=0: 1389 shell pairs la=1 lb=1: 444 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 300 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.60 MB left = 4087.40 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 612.667867808588 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.899e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.007 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 98148 Total number of batches ... 1544 Average number of points per batch ... 63 Average number of grid points per atom ... 4907 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 11.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -572.3568115277115567 0.00e+00 1.59e-03 2.17e-02 4.81e-02 0.700 0.2 2 -572.3602608628626740 -3.45e-03 1.39e-03 1.92e-02 3.49e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -572.3628090090254545 -2.55e-03 1.04e-03 1.39e-02 2.41e-02 0.700 0.1 4 -572.3645728846933025 -1.76e-03 2.50e-03 3.32e-02 1.69e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -572.3687296753563487 -4.16e-03 1.76e-04 2.17e-03 1.91e-03 0.1 *** Restarting incremental Fock matrix formation *** 6 -572.3687297451157292 -6.98e-08 3.94e-04 5.31e-03 5.80e-04 0.2 7 -572.3686558790353729 7.39e-05 3.12e-04 3.99e-03 1.86e-03 0.1 8 -572.3687380672428162 -8.22e-05 5.97e-05 4.99e-04 8.81e-05 0.2 9 -572.3687370881519882 9.79e-07 4.01e-05 3.96e-04 2.19e-04 0.2 10 -572.3687382544488855 -1.17e-06 2.09e-05 2.23e-04 3.08e-05 0.2 11 -572.3687381770354250 7.74e-08 1.35e-05 1.34e-04 5.34e-05 0.2 12 -572.3687382944686988 -1.17e-07 3.92e-06 3.06e-05 4.30e-06 0.2 13 -572.3687382890219624 5.45e-09 2.61e-06 1.89e-05 9.67e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -572.36873829740091 Eh -15574.94518 eV Components: Nuclear Repulsion : 612.66786780858808 Eh 16671.54025 eV Electronic Energy : -1185.03660610598899 Eh -32246.48543 eV One Electron Energy: -1994.01313410037687 Eh -54259.85590 eV Two Electron Energy: 808.97652799438788 Eh 22013.37046 eV Virial components: Potential Energy : -1139.38393472455982 Eh -31004.21309 eV Kinetic Energy : 567.01519642715880 Eh 15429.26790 eV Virial Ratio : 2.00944161973784 DFT components: N(Alpha) : 43.000011477710 electrons N(Beta) : 43.000011477710 electrons N(Total) : 86.000022955419 electrons E(X) : -73.848846682465 Eh E(C) : -2.892227168184 Eh E(XC) : -76.741073850649 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.4467e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8933e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6092e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.9092e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.6739e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.6855e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021035977 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.389774274733 ------------------------- -------------------- ************************************************************ * 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 : -0.000217753 -0.000124733 -0.000103994 2 C : -0.000278923 0.000025474 0.000012894 3 O : -0.000222942 0.000116340 0.000081964 4 C : -0.000291832 0.000101645 0.000061583 5 C : -0.000181197 -0.000085604 -0.000063723 6 C : -0.000012039 -0.000046542 -0.000032182 7 C : 0.000031908 -0.000287672 -0.000195263 8 C : 0.000230963 -0.000213863 -0.000141199 9 C : 0.000288768 0.000015120 0.000018116 10 O : 0.000389599 0.000011056 0.000022286 11 C : 0.000210239 0.000238216 0.000166439 12 C : 0.000045811 0.000243155 0.000165398 13 H : -0.000057935 -0.000012010 -0.000005615 14 H : -0.000077238 0.000069640 0.000045897 15 H : -0.000063471 -0.000057654 -0.000041809 16 H : 0.000000187 -0.000114758 -0.000078294 17 H : 0.000064205 -0.000086448 -0.000059505 18 H : 0.000077206 0.000003957 0.000006942 19 H : 0.000054894 0.000091191 0.000063286 20 H : 0.000009549 0.000113490 0.000076778 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 ... 0.0010788558 RMS gradient ... 0.0001392797 MAX gradient ... 0.0003895990 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.000706334 0.004621128 -0.001852689 2 C : -0.010051645 0.000956439 0.003634366 3 O : 0.006271902 -0.000921026 -0.003406808 4 C : -0.006931485 0.002090609 0.002747907 5 C : 0.006395677 -0.003342294 -0.002430568 6 C : -0.001303960 -0.000702957 -0.000461232 7 C : -0.001076165 -0.001097130 -0.000731644 8 C : -0.000381682 -0.002322222 -0.003578758 9 C : 0.006113759 0.000483929 0.003054289 10 O : -0.001601987 -0.001164542 -0.005688536 11 C : 0.001598433 0.001638042 0.002736340 12 C : 0.000632820 0.000595215 -0.000038692 13 H : 0.004354895 -0.002610533 0.001842508 14 H : 0.000464442 0.000767539 0.000444434 15 H : -0.000622771 -0.001713625 -0.001055711 16 H : -0.000307630 -0.001374019 -0.001015163 17 H : 0.001184517 -0.000526717 -0.000364818 18 H : -0.001975648 0.001478479 0.004001923 19 H : -0.001096203 0.000268628 0.000178988 20 H : -0.000960936 0.002875055 0.001983863 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000393182 0.0001126655 -0.0000444381 Norm of the Cartesian gradient ... 0.0225060027 RMS gradient ... 0.0029055125 MAX gradient ... 0.0100516454 ------- TIMINGS ------- Total SCF gradient time .... 0.840 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.038 sec ( 4.6%) RI-J Coulomb gradient .... 0.228 sec ( 27.2%) XC gradient .... 0.536 sec ( 63.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.389774275 Eh Current gradient norm .... 0.022506003 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 .... 0.935375295 Lowest eigenvalues of augmented Hessian: -0.002926641 0.016206895 0.016245842 0.016677973 0.019794921 Length of the computed step .... 0.378090694 The final length of the internal step .... 0.378090694 Converting the step to Cartesian space: Initial RMS(Int)= 0.0400775334 Transforming coordinates: Iter 0: RMS(Cart)= 0.0505288967 RMS(Int)= 0.6667574162 Iter 5: RMS(Cart)= 0.0000047199 RMS(Int)= 0.0000036345 done Storing new coordinates .... done The predicted energy change is .... -0.001672506 Previously predicted energy change .... -0.004391930 Actually observed energy change .... -0.004837493 Ratio of predicted to observed change .... 1.101450325 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0048374929 0.0000050000 NO RMS gradient 0.0020269937 0.0001000000 NO MAX gradient 0.0088807750 0.0003000000 NO RMS step 0.0400775334 0.0020000000 NO MAX step 0.2036252754 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0050 Max(Angles) 1.80 Max(Dihed) 11.67 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 -0.002310 0.0032 1.3683 2. B(O 2,C 1) 1.2171 -0.006374 0.0021 1.2192 3. B(C 3,C 1) 1.4746 -0.000180 0.0021 1.4767 4. B(C 4,C 3) 1.3691 0.008881 -0.0050 1.3641 5. B(C 5,C 4) 1.4582 0.000840 -0.0016 1.4567 6. B(C 6,C 5) 1.4193 0.003100 -0.0025 1.4169 7. B(C 7,C 6) 1.3995 0.002268 -0.0010 1.3985 8. B(C 8,C 7) 1.4158 0.004654 -0.0029 1.4130 9. B(O 9,C 8) 1.3542 -0.003632 0.0025 1.3567 10. B(C 10,C 8) 1.4162 0.003038 -0.0007 1.4155 11. B(C 11,C 10) 1.3946 0.001576 -0.0022 1.3923 12. B(C 11,C 5) 1.4238 0.004299 -0.0011 1.4227 13. B(H 12,O 0) 0.9760 -0.003686 0.0038 0.9798 14. B(H 13,C 3) 1.1018 0.000967 -0.0003 1.1015 15. B(H 14,C 4) 1.1063 0.002104 -0.0017 1.1046 16. B(H 15,C 6) 1.1038 0.001679 -0.0017 1.1021 17. B(H 16,C 7) 1.1041 0.001206 -0.0009 1.1032 18. B(H 17,O 9) 0.9725 -0.002966 0.0024 0.9749 19. B(H 18,C 10) 1.0991 -0.000185 0.0003 1.0994 20. B(H 19,C 11) 1.1053 0.003445 -0.0031 1.1022 21. A(C 1,O 0,H 12) 106.06 0.002000 -1.80 104.26 22. A(O 2,C 1,C 3) 124.33 -0.000226 0.42 124.75 23. A(O 0,C 1,O 2) 123.23 0.005425 -0.63 122.60 24. A(O 0,C 1,C 3) 112.44 -0.005205 0.21 112.65 25. A(C 4,C 3,H 13) 122.04 -0.000312 0.27 122.31 26. A(C 1,C 3,H 13) 113.73 0.000201 -0.64 113.09 27. A(C 1,C 3,C 4) 124.23 0.000112 0.37 124.60 28. A(C 5,C 4,H 14) 115.67 -0.000368 -0.20 115.46 29. A(C 3,C 4,H 14) 116.76 -0.000255 0.01 116.77 30. A(C 3,C 4,C 5) 127.57 0.000623 0.20 127.77 31. A(C 6,C 5,C 11) 117.61 0.000792 -0.00 117.60 32. A(C 4,C 5,C 11) 123.45 0.000199 -0.08 123.37 33. A(C 4,C 5,C 6) 118.94 -0.000991 0.09 119.03 34. A(C 5,C 6,C 7) 121.51 -0.000540 0.05 121.56 35. A(C 7,C 6,H 15) 119.26 -0.000184 0.21 119.47 36. A(C 5,C 6,H 15) 119.22 0.000723 -0.25 118.97 37. A(C 8,C 7,H 16) 119.38 -0.000425 0.33 119.71 38. A(C 6,C 7,H 16) 120.74 0.000824 -0.32 120.42 39. A(C 6,C 7,C 8) 119.88 -0.000399 -0.01 119.87 40. A(O 9,C 8,C 10) 117.94 0.000145 -0.07 117.87 41. A(C 7,C 8,C 10) 119.49 0.000701 -0.04 119.45 42. A(C 7,C 8,O 9) 122.55 -0.000856 0.10 122.65 43. A(C 8,O 9,H 17) 108.61 -0.001134 -0.69 107.92 44. A(C 8,C 10,C 11) 120.05 -0.000356 0.07 120.11 45. A(C 11,C 10,H 18) 120.79 -0.000994 0.43 121.23 46. A(C 8,C 10,H 18) 119.16 0.001350 -0.50 118.66 47. A(C 5,C 11,C 10) 121.46 -0.000200 -0.06 121.40 48. A(C 10,C 11,H 19) 118.35 -0.001073 0.42 118.77 49. A(C 5,C 11,H 19) 120.18 0.001272 -0.36 119.82 50. D(C 3,C 1,O 0,H 12) 169.26 -0.003038 9.62 178.88 51. D(O 2,C 1,O 0,H 12) -11.38 -0.003691 11.67 0.29 52. D(H 13,C 3,C 1,O 2) -2.35 0.000272 -1.06 -3.42 53. D(C 4,C 3,C 1,O 0) -3.23 -0.000222 0.70 -2.53 54. D(C 4,C 3,C 1,O 2) 177.42 0.000397 -1.38 176.04 55. D(H 13,C 3,C 1,O 0) 176.99 -0.000348 1.02 178.01 56. D(C 5,C 4,C 3,C 1) -179.83 -0.000082 0.18 -179.64 57. D(H 14,C 4,C 3,H 13) 179.70 0.000012 -0.07 179.63 58. D(H 14,C 4,C 3,C 1) -0.06 -0.000126 0.26 0.20 59. D(C 5,C 4,C 3,H 13) -0.07 0.000056 -0.15 -0.21 60. D(C 11,C 5,C 4,H 14) 179.95 0.000026 -0.07 179.88 61. D(C 6,C 5,C 4,H 14) -0.07 0.000049 -0.14 -0.21 62. D(C 6,C 5,C 4,C 3) 179.70 0.000006 -0.05 179.64 63. D(C 11,C 5,C 4,C 3) -0.29 -0.000017 0.01 -0.28 64. D(C 7,C 6,C 5,C 4) 179.85 -0.000001 -0.00 179.85 65. D(H 15,C 6,C 5,C 11) -179.64 0.000079 -0.19 -179.83 66. D(H 15,C 6,C 5,C 4) 0.38 0.000057 -0.13 0.25 67. D(C 7,C 6,C 5,C 11) -0.17 0.000021 -0.06 -0.23 68. D(H 16,C 7,C 6,H 15) 0.39 0.000032 -0.04 0.36 69. D(H 16,C 7,C 6,C 5) -179.08 0.000086 -0.16 -179.24 70. D(C 8,C 7,C 6,H 15) -179.90 0.000005 -0.00 -179.91 71. D(C 8,C 7,C 6,C 5) 0.63 0.000059 -0.12 0.50 72. D(C 10,C 8,C 7,H 16) 179.19 -0.000119 0.23 179.42 73. D(C 10,C 8,C 7,C 6) -0.52 -0.000096 0.20 -0.32 74. D(O 9,C 8,C 7,H 16) 1.11 0.000210 -0.41 0.70 75. D(O 9,C 8,C 7,C 6) -178.60 0.000234 -0.44 -179.04 76. D(H 17,O 9,C 8,C 10) 160.72 -0.002976 10.34 171.05 77. D(H 17,O 9,C 8,C 7) -21.18 -0.003290 10.98 -10.20 78. D(H 18,C 10,C 8,C 7) -179.95 0.000102 -0.24 -180.19 79. D(C 11,C 10,C 8,O 9) 178.14 -0.000298 0.51 178.64 80. D(C 11,C 10,C 8,C 7) -0.03 0.000036 -0.10 -0.13 81. D(H 18,C 10,C 8,O 9) -1.79 -0.000232 0.37 -1.42 82. D(H 19,C 11,C 10,H 18) -0.19 -0.000069 0.15 -0.04 83. D(C 5,C 11,C 10,H 18) -179.58 -0.000016 0.05 -179.53 84. D(C 5,C 11,C 10,C 8) 0.50 0.000049 -0.09 0.41 85. D(H 19,C 11,C 5,C 6) -179.78 -0.000015 0.05 -179.73 86. D(H 19,C 11,C 5,C 4) 0.21 0.000008 -0.01 0.19 87. D(H 19,C 11,C 10,C 8) 179.89 -0.000004 0.02 179.91 88. D(C 10,C 11,C 5,C 6) -0.40 -0.000082 0.16 -0.24 89. D(C 10,C 11,C 5,C 4) 179.58 -0.000060 0.10 179.68 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.833 %) Internal coordinates : 0.000 s ( 0.964 %) B/P matrices and projection : 0.001 s (34.750 %) Hessian update/contruction : 0.000 s ( 9.904 %) Making the step : 0.001 s (33.392 %) Converting the step to Cartesian: 0.000 s ( 3.681 %) Storing new data : 0.000 s ( 1.052 %) Checking convergence : 0.000 s ( 1.358 %) Final printing : 0.000 s (14.067 %) Total time : 0.002 s Time for energy+gradient : 6.067 s Time for complete geometry iter : 6.607 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.021315 -0.709954 -0.645396 C -3.729482 0.366422 0.147392 O -4.592859 1.050573 0.669890 C -2.276765 0.571769 0.315290 C -1.313997 -0.240767 -0.207800 C 0.131054 -0.108500 -0.080228 C 0.966799 -1.071107 -0.698640 C 2.360497 -0.993608 -0.612729 C 2.963321 0.058026 0.113304 O 4.308650 0.198519 0.217565 C 2.145958 1.027915 0.741621 C 0.759822 0.944657 0.640534 H -5.000482 -0.742183 -0.657824 H -2.033125 1.457101 0.923751 H -1.661297 -1.107036 -0.798627 H 0.503424 -1.894995 -1.265258 H 2.993629 -1.746446 -1.112171 H 4.723013 -0.609929 -0.136186 H 2.628671 1.838751 1.305806 H 0.144484 1.710790 1.139704 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -7.599184 -1.341619 -1.219621 1 C 6.0000 0 12.011 -7.047699 0.692437 0.278531 2 O 8.0000 0 15.999 -8.679246 1.985296 1.265909 3 C 6.0000 0 12.011 -4.302462 1.080486 0.595811 4 C 6.0000 0 12.011 -2.483094 -0.454983 -0.392686 5 C 6.0000 0 12.011 0.247657 -0.205036 -0.151609 6 C 6.0000 0 12.011 1.826985 -2.024098 -1.320238 7 C 6.0000 0 12.011 4.460693 -1.877648 -1.157890 8 C 6.0000 0 12.011 5.599865 0.109654 0.214113 9 O 8.0000 0 15.999 8.142168 0.375147 0.411138 10 C 6.0000 0 12.011 4.055272 1.942479 1.401461 11 C 6.0000 0 12.011 1.435856 1.785144 1.210433 12 H 1.0000 0 1.008 -9.449542 -1.402523 -1.243106 13 H 1.0000 0 1.008 -3.842049 2.753523 1.745637 14 H 1.0000 0 1.008 -3.139396 -2.091995 -1.509185 15 H 1.0000 0 1.008 0.951333 -3.581022 -2.390990 16 H 1.0000 0 1.008 5.657139 -3.300304 -2.101699 17 H 1.0000 0 1.008 8.925201 -1.152599 -0.257355 18 H 1.0000 0 1.008 4.967468 3.474736 2.467616 19 H 1.0000 0 1.008 0.273035 3.232924 2.153728 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.368307089046 0.00000000 0.00000000 O 2 1 0 1.219216064382 122.59431841 0.00000000 C 2 1 3 1.476734053334 112.64828237 178.60104053 C 4 2 1 1.364096519076 124.60289353 357.47804602 C 5 4 2 1.456688546141 127.76937026 180.36005626 C 6 5 4 1.416867446281 119.02746429 179.64118831 C 7 6 5 1.398492279197 121.55860771 179.84894876 C 8 7 6 1.412960015411 119.86688707 0.50424134 O 9 8 7 1.356656858182 122.65927862 180.96005837 C 9 8 7 1.415468362635 119.45308703 359.68070659 C 11 9 8 1.392308077442 120.11172994 359.86674765 H 1 2 3 0.979776521373 104.26303578 0.28577440 H 4 2 1 1.101544380892 113.08810038 178.00895870 H 5 4 2 1.104588317096 116.76565462 0.20414333 H 7 6 5 1.102073237985 118.96620634 0.25382096 H 8 7 6 1.103205710967 120.41819945 180.76684489 H 10 9 8 0.974898041377 107.92186445 349.79768449 H 11 9 8 1.099441136128 118.65889065 179.81001096 H 12 11 9 1.102166247230 118.77520605 179.90813203 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.585725665401 0.00000000 0.00000000 O 2 1 0 2.303984459759 122.59431841 0.00000000 C 2 1 3 2.790622933436 112.64828237 178.60104053 C 4 2 1 2.577768841289 124.60289353 357.47804602 C 5 4 2 2.752742414626 127.76937026 180.36005626 C 6 5 4 2.677491441540 119.02746429 179.64118831 C 7 6 5 2.642767408086 121.55860771 179.84894876 C 8 7 6 2.670107467308 119.86688707 0.50424134 O 9 8 7 2.563709919671 122.65927862 180.96005837 C 9 8 7 2.674847556610 119.45308703 359.68070659 C 11 9 8 2.631080960411 120.11172994 359.86674765 H 1 2 3 1.851509297841 104.26303578 0.28577440 H 4 2 1 2.081617204245 113.08810038 178.00895870 H 5 4 2 2.087369410041 116.76565462 0.20414333 H 7 6 5 2.082616599316 118.96620634 0.25382096 H 8 7 6 2.084756663106 120.41819945 180.76684489 H 10 9 8 1.842290306699 107.92186445 349.79768449 H 11 9 8 2.077642647650 118.65889065 179.81001096 H 12 11 9 2.082792361316 118.77520605 179.90813203 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 208 Number of shells ... 96 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4656 Shell pairs after pre-screening ... 3816 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9832 la=0 lb=0: 1142 shell pairs la=1 lb=0: 1390 shell pairs la=1 lb=1: 444 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 300 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.60 MB left = 4087.40 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 612.782708104742 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.862e-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 ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 98130 Total number of batches ... 1542 Average number of points per batch ... 63 Average number of grid points per atom ... 4906 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 11.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -572.3626607887864566 0.00e+00 1.28e-03 2.14e-02 4.26e-02 0.700 0.1 2 -572.3649252645485603 -2.26e-03 1.11e-03 1.90e-02 3.11e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -572.3666020028302910 -1.68e-03 8.26e-04 1.37e-02 2.15e-02 0.700 0.1 4 -572.3677690721716544 -1.17e-03 1.99e-03 3.26e-02 1.52e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -572.3704829426263814 -2.71e-03 1.05e-04 1.06e-03 7.42e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -572.3704829221195496 2.05e-08 2.21e-04 2.58e-03 3.44e-04 0.1 7 -572.3704612291768399 2.17e-05 1.70e-04 2.12e-03 9.95e-04 0.1 8 -572.3704856574109954 -2.44e-05 4.20e-05 4.13e-04 7.43e-05 0.2 9 -572.3704850771042629 5.80e-07 3.00e-05 2.78e-04 1.79e-04 0.2 10 -572.3704857741557817 -6.97e-07 1.25e-05 1.08e-04 1.79e-05 0.2 11 -572.3704857138435500 6.03e-08 8.79e-06 7.10e-05 4.24e-05 0.2 12 -572.3704857834553650 -6.96e-08 2.58e-06 2.04e-05 5.29e-06 0.2 13 -572.3704857852627583 -1.81e-09 1.57e-06 1.55e-05 1.04e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -572.37048578682345 Eh -15574.99274 eV Components: Nuclear Repulsion : 612.78270810474248 Eh 16674.66521 eV Electronic Energy : -1185.15319389156593 Eh -32249.65795 eV One Electron Energy: -1994.20474386385308 Eh -54265.06986 eV Two Electron Energy: 809.05154997228726 Eh 22015.41192 eV Virial components: Potential Energy : -1139.40526183477823 Eh -31004.79343 eV Kinetic Energy : 567.03477604795478 Eh 15429.80069 eV Virial Ratio : 2.00940984568188 DFT components: N(Alpha) : 43.000007669333 electrons N(Beta) : 43.000007669333 electrons N(Total) : 86.000015338666 electrons E(X) : -73.851722473129 Eh E(C) : -2.892482987961 Eh E(XC) : -76.744205461091 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.8074e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5509e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5653e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.4160e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0396e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8021e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021045881 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.391531667770 ------------------------- -------------------- ************************************************************ * 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 ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000219925 -0.000127673 -0.000100889 2 C : -0.000279902 0.000025875 0.000010820 3 O : -0.000223601 0.000114329 0.000081924 4 C : -0.000291291 0.000101459 0.000059790 5 C : -0.000180139 -0.000085298 -0.000064072 6 C : -0.000012560 -0.000046304 -0.000031988 7 C : 0.000032409 -0.000288274 -0.000192068 8 C : 0.000232277 -0.000214484 -0.000138073 9 C : 0.000288687 0.000015782 0.000018754 10 O : 0.000389491 0.000012175 0.000020096 11 C : 0.000209808 0.000238914 0.000165843 12 C : 0.000044927 0.000243562 0.000163467 13 H : -0.000055151 -0.000008389 -0.000007033 14 H : -0.000077517 0.000069555 0.000045252 15 H : -0.000063166 -0.000058418 -0.000041513 16 H : 0.000000188 -0.000115587 -0.000077350 17 H : 0.000064284 -0.000087736 -0.000058345 18 H : 0.000077352 0.000005550 0.000006496 19 H : 0.000055196 0.000091170 0.000062894 20 H : 0.000008633 0.000113793 0.000075997 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 ... 0.0010781869 RMS gradient ... 0.0001391933 MAX gradient ... 0.0003894913 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.002532959 -0.001721305 -0.000332261 2 C : -0.008850131 0.005888537 0.000279166 3 O : 0.002918104 -0.002155980 0.000199412 4 C : -0.001403432 -0.001497411 0.000099365 5 C : 0.004469986 -0.000926351 -0.000286149 6 C : -0.001203610 -0.001197450 -0.001071426 7 C : -0.000592798 -0.000931449 -0.000396765 8 C : 0.000030542 -0.001460092 -0.002029171 9 C : 0.002559710 -0.000408419 0.001954769 10 O : 0.000982138 0.001336725 -0.002504367 11 C : -0.000500456 0.000886943 0.001169818 12 C : 0.000840073 0.001403418 0.000326070 13 H : 0.001043138 0.000782563 0.000521856 14 H : -0.000259398 0.000652278 0.000216162 15 H : -0.000113661 -0.000801187 -0.000322337 16 H : -0.000330302 -0.000374495 -0.000306116 17 H : 0.000398257 -0.000144817 -0.000220707 18 H : -0.001720812 -0.000423278 0.001672708 19 H : -0.000284739 -0.000035646 0.000190541 20 H : -0.000515568 0.001127417 0.000839433 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000333418 0.0000990704 -0.0000149193 Norm of the Cartesian gradient ... 0.0144727821 RMS gradient ... 0.0018684281 MAX gradient ... 0.0088501314 ------- TIMINGS ------- Total SCF gradient time .... 0.804 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.039 sec ( 4.8%) RI-J Coulomb gradient .... 0.193 sec ( 24.0%) XC gradient .... 0.510 sec ( 63.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.391531668 Eh Current gradient norm .... 0.014472782 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 .... 0.978687650 Lowest eigenvalues of augmented Hessian: -0.000860005 0.012082938 0.016244823 0.016396534 0.022214353 Length of the computed step .... 0.209826425 The final length of the internal step .... 0.209826425 Converting the step to Cartesian space: Initial RMS(Int)= 0.0222415566 Transforming coordinates: Iter 0: RMS(Cart)= 0.0329043388 RMS(Int)= 0.9356466660 Iter 5: RMS(Cart)= 0.0000002048 RMS(Int)= 0.0000001694 done Storing new coordinates .... done The predicted energy change is .... -0.000448934 Previously predicted energy change .... -0.001672506 Actually observed energy change .... -0.001757393 Ratio of predicted to observed change .... 1.050754424 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0017573930 0.0000050000 NO RMS gradient 0.0011584305 0.0001000000 NO MAX gradient 0.0044465293 0.0003000000 NO RMS step 0.0222415566 0.0020000000 NO MAX step 0.1231152028 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0045 Max(Angles) 0.78 Max(Dihed) 7.05 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3683 -0.000133 0.0006 1.3689 2. B(O 2,C 1) 1.2192 -0.003191 0.0028 1.2220 3. B(C 3,C 1) 1.4767 0.001854 -0.0022 1.4745 4. B(C 4,C 3) 1.3641 0.004372 -0.0045 1.3596 5. B(C 5,C 4) 1.4567 -0.000387 0.0003 1.4570 6. B(C 6,C 5) 1.4169 0.001267 -0.0018 1.4151 7. B(C 7,C 6) 1.3985 0.001135 -0.0013 1.3972 8. B(C 8,C 7) 1.4130 0.002709 -0.0033 1.4097 9. B(O 9,C 8) 1.3567 -0.000702 0.0013 1.3579 10. B(C 10,C 8) 1.4155 0.001949 -0.0021 1.4133 11. B(C 11,C 10) 1.3923 0.000326 -0.0007 1.3916 12. B(C 11,C 5) 1.4227 0.002633 -0.0028 1.4199 13. B(H 12,O 0) 0.9798 -0.001075 0.0018 0.9816 14. B(H 13,C 3) 1.1015 0.000586 -0.0010 1.1005 15. B(H 14,C 4) 1.1046 0.000837 -0.0015 1.1030 16. B(H 15,C 6) 1.1021 0.000576 -0.0012 1.1009 17. B(H 16,C 7) 1.1032 0.000427 -0.0008 1.1024 18. B(H 17,O 9) 0.9749 -0.000988 0.0015 0.9764 19. B(H 18,C 10) 1.0994 -0.000053 0.0002 1.0996 20. B(H 19,C 11) 1.1022 0.001452 -0.0027 1.0995 21. A(C 1,O 0,H 12) 104.26 -0.001671 0.02 104.29 22. A(O 2,C 1,C 3) 124.74 0.001132 -0.14 124.60 23. A(O 0,C 1,O 2) 122.59 0.003279 -0.64 121.95 24. A(O 0,C 1,C 3) 112.65 -0.004447 0.78 113.42 25. A(C 4,C 3,H 13) 122.31 -0.000392 0.10 122.41 26. A(C 1,C 3,H 13) 113.09 -0.001227 0.12 113.21 27. A(C 1,C 3,C 4) 124.60 0.001620 -0.22 124.38 28. A(C 5,C 4,H 14) 115.46 -0.000691 0.09 115.56 29. A(C 3,C 4,H 14) 116.77 -0.000354 0.06 116.82 30. A(C 3,C 4,C 5) 127.77 0.001046 -0.15 127.62 31. A(C 6,C 5,C 11) 117.60 0.000684 -0.11 117.49 32. A(C 4,C 5,C 11) 123.37 0.000054 -0.03 123.34 33. A(C 4,C 5,C 6) 119.03 -0.000739 0.14 119.16 34. A(C 5,C 6,C 7) 121.56 -0.000298 0.06 121.62 35. A(C 7,C 6,H 15) 119.47 0.000251 -0.01 119.46 36. A(C 5,C 6,H 15) 118.97 0.000046 -0.05 118.92 37. A(C 8,C 7,H 16) 119.71 -0.000052 0.07 119.79 38. A(C 6,C 7,H 16) 120.42 0.000334 -0.11 120.30 39. A(C 6,C 7,C 8) 119.87 -0.000282 0.04 119.91 40. A(O 9,C 8,C 10) 117.88 0.000548 -0.10 117.77 41. A(C 7,C 8,C 10) 119.45 0.000264 -0.05 119.40 42. A(C 7,C 8,O 9) 122.66 -0.000819 0.16 122.82 43. A(C 8,O 9,H 17) 107.92 -0.002551 0.39 108.31 44. A(C 8,C 10,C 11) 120.11 -0.000013 0.01 120.12 45. A(C 11,C 10,H 18) 121.23 -0.000290 0.13 121.36 46. A(C 8,C 10,H 18) 118.66 0.000304 -0.14 118.52 47. A(C 5,C 11,C 10) 121.40 -0.000357 0.05 121.46 48. A(C 10,C 11,H 19) 118.78 -0.000194 0.11 118.88 49. A(C 5,C 11,H 19) 119.82 0.000550 -0.16 119.66 50. D(C 3,C 1,O 0,H 12) 178.89 -0.000720 4.78 183.66 51. D(O 2,C 1,O 0,H 12) 0.29 0.000786 -0.07 0.21 52. D(H 13,C 3,C 1,O 2) -3.43 -0.001064 3.48 0.06 53. D(C 4,C 3,C 1,O 0) -2.52 0.000506 -1.62 -4.14 54. D(C 4,C 3,C 1,O 2) 176.04 -0.001005 3.31 179.35 55. D(H 13,C 3,C 1,O 0) 178.01 0.000447 -1.45 176.56 56. D(C 5,C 4,C 3,C 1) -179.64 -0.000167 0.29 -179.35 57. D(H 14,C 4,C 3,H 13) 179.63 -0.000132 0.16 179.79 58. D(H 14,C 4,C 3,C 1) 0.20 -0.000193 0.35 0.55 59. D(C 5,C 4,C 3,H 13) -0.22 -0.000105 0.10 -0.11 60. D(C 11,C 5,C 4,H 14) 179.88 0.000012 -0.03 179.85 61. D(C 6,C 5,C 4,H 14) -0.20 0.000001 -0.01 -0.21 62. D(C 6,C 5,C 4,C 3) 179.64 -0.000025 0.05 179.69 63. D(C 11,C 5,C 4,C 3) -0.28 -0.000014 0.03 -0.25 64. D(C 7,C 6,C 5,C 4) 179.85 -0.000017 0.03 179.88 65. D(H 15,C 6,C 5,C 11) -179.82 0.000072 -0.19 -180.01 66. D(H 15,C 6,C 5,C 4) 0.25 0.000082 -0.21 0.04 67. D(C 7,C 6,C 5,C 11) -0.23 -0.000028 0.05 -0.17 68. D(H 16,C 7,C 6,H 15) 0.36 0.000065 -0.13 0.23 69. D(H 16,C 7,C 6,C 5) -179.23 0.000166 -0.37 -179.60 70. D(C 8,C 7,C 6,H 15) -179.90 0.000021 -0.05 -179.95 71. D(C 8,C 7,C 6,C 5) 0.50 0.000122 -0.29 0.22 72. D(C 10,C 8,C 7,H 16) 179.42 -0.000154 0.35 179.77 73. D(C 10,C 8,C 7,C 6) -0.32 -0.000112 0.26 -0.05 74. D(O 9,C 8,C 7,H 16) 0.70 0.000194 -0.44 0.25 75. D(O 9,C 8,C 7,C 6) -179.04 0.000237 -0.53 -179.56 76. D(H 17,O 9,C 8,C 10) 171.06 -0.001357 6.27 177.33 77. D(H 17,O 9,C 8,C 7) -10.20 -0.001704 7.05 -3.15 78. D(H 18,C 10,C 8,C 7) 179.81 0.000021 -0.07 179.74 79. D(C 11,C 10,C 8,O 9) 178.65 -0.000350 0.73 179.38 80. D(C 11,C 10,C 8,C 7) -0.13 -0.000000 -0.02 -0.15 81. D(H 18,C 10,C 8,O 9) -1.41 -0.000329 0.69 -0.72 82. D(H 19,C 11,C 10,H 18) -0.03 -0.000047 0.11 0.07 83. D(C 5,C 11,C 10,H 18) -179.53 0.000075 -0.17 -179.69 84. D(C 5,C 11,C 10,C 8) 0.41 0.000097 -0.21 0.20 85. D(H 19,C 11,C 5,C 6) -179.72 0.000041 -0.09 -179.81 86. D(H 19,C 11,C 5,C 4) 0.20 0.000029 -0.07 0.13 87. D(H 19,C 11,C 10,C 8) 179.91 -0.000025 0.06 179.97 88. D(C 10,C 11,C 5,C 6) -0.23 -0.000086 0.20 -0.04 89. D(C 10,C 11,C 5,C 4) 179.68 -0.000098 0.22 179.90 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.423 %) Internal coordinates : 0.000 s ( 0.487 %) B/P matrices and projection : 0.006 s (71.176 %) Hessian update/contruction : 0.001 s ( 7.545 %) Making the step : 0.001 s (11.389 %) Converting the step to Cartesian: 0.000 s ( 2.152 %) Storing new data : 0.000 s ( 0.807 %) Checking convergence : 0.000 s ( 0.756 %) Final printing : 0.000 s ( 5.227 %) Total time : 0.008 s Time for energy+gradient : 6.148 s Time for complete geometry iter : 6.830 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.030235 -0.710602 -0.645640 C -3.722458 0.347770 0.166139 O -4.586056 1.068944 0.643080 C -2.272186 0.560072 0.326965 C -1.314793 -0.251924 -0.195221 C 0.130613 -0.117453 -0.070168 C 0.968339 -1.077125 -0.686431 C 2.360576 -0.996479 -0.601299 C 2.960956 0.058062 0.116153 O 4.306808 0.198439 0.229690 C 2.142713 1.025526 0.742229 C 0.757295 0.936147 0.646210 H -5.009788 -0.692428 -0.706460 H -2.028107 1.447230 0.930766 H -1.663032 -1.117893 -0.783040 H 0.507139 -1.904242 -1.247822 H 2.992815 -1.752465 -1.095329 H 4.732884 -0.560455 -0.212996 H 2.626281 1.839381 1.301615 H 0.140237 1.699495 1.141558 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -7.616041 -1.342843 -1.220082 1 C 6.0000 0 12.011 -7.034426 0.657191 0.313957 2 O 8.0000 0 15.999 -8.666390 2.020011 1.215244 3 C 6.0000 0 12.011 -4.293809 1.058383 0.617875 4 C 6.0000 0 12.011 -2.484599 -0.476067 -0.368915 5 C 6.0000 0 12.011 0.246822 -0.221955 -0.132598 6 C 6.0000 0 12.011 1.829895 -2.035471 -1.297167 7 C 6.0000 0 12.011 4.460842 -1.883073 -1.136290 8 C 6.0000 0 12.011 5.595395 0.109721 0.219497 9 O 8.0000 0 15.999 8.138687 0.374995 0.434052 10 C 6.0000 0 12.011 4.049141 1.937963 1.402609 11 C 6.0000 0 12.011 1.431081 1.769062 1.221159 12 H 1.0000 0 1.008 -9.467127 -1.308499 -1.335015 13 H 1.0000 0 1.008 -3.832566 2.734868 1.758893 14 H 1.0000 0 1.008 -3.142676 -2.112512 -1.479731 15 H 1.0000 0 1.008 0.958355 -3.598497 -2.358041 16 H 1.0000 0 1.008 5.655601 -3.311679 -2.069872 17 H 1.0000 0 1.008 8.943855 -1.059106 -0.402505 18 H 1.0000 0 1.008 4.962953 3.475925 2.459695 19 H 1.0000 0 1.008 0.265010 3.211581 2.157232 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.368891231608 0.00000000 0.00000000 O 2 1 0 1.222033302401 121.92647444 0.00000000 C 2 1 3 1.474525655041 113.39943467 183.40971823 C 4 2 1 1.359638811972 124.38100316 355.85053126 C 5 4 2 1.457024292272 127.62249959 180.64891221 C 6 5 4 1.415109756022 119.16332243 179.69373689 C 7 6 5 1.397166971722 121.61566257 179.88459594 C 8 7 6 1.409698371200 119.90602832 0.21862223 O 9 8 7 1.357907895553 122.81969279 180.43526745 C 9 8 7 1.413321759464 119.40324039 359.94750590 C 11 9 8 1.391614474296 120.12192510 359.84605890 H 1 2 3 0.981606863800 104.28794671 0.23312110 H 4 2 1 1.100544759505 113.20585286 176.55241008 H 5 4 2 1.103042990904 116.82201751 0.55180584 H 7 6 5 1.100902970098 118.91940142 0.04687329 H 8 7 6 1.102409476246 120.30445009 180.39821275 H 10 9 8 0.976438532958 108.31440946 356.84914770 H 11 9 8 1.099595578843 118.51565527 179.74301746 H 12 11 9 1.099468152838 118.88519442 179.96954266 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.586829534865 0.00000000 0.00000000 O 2 1 0 2.309308268069 121.92647444 0.00000000 C 2 1 3 2.786449665468 113.39943467 183.40971823 C 4 2 1 2.569344995678 124.38100316 355.85053126 C 5 4 2 2.753376882864 127.62249959 180.64891221 C 6 5 4 2.674169888322 119.16332243 179.69373689 C 7 6 5 2.640262939915 121.61566257 179.88459594 C 8 7 6 2.663943853003 119.90602832 0.21862223 O 9 8 7 2.566074037684 122.81969279 180.43526745 C 9 8 7 2.670791064499 119.40324039 359.94750590 C 11 9 8 2.629770240420 120.12192510 359.84605890 H 1 2 3 1.854968143759 104.28794671 0.23312110 H 4 2 1 2.079728193587 113.20585286 176.55241008 H 5 4 2 2.084449166749 116.82201751 0.55180584 H 7 6 5 2.080405113507 118.91940142 0.04687329 H 8 7 6 2.083251997544 120.30445009 180.39821275 H 10 9 8 1.845201413899 108.31440946 356.84914770 H 11 9 8 2.077934502084 118.51565527 179.74301746 H 12 11 9 2.077693701831 118.88519442 179.96954266 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 208 Number of shells ... 96 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4656 Shell pairs after pre-screening ... 3817 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9838 la=0 lb=0: 1142 shell pairs la=1 lb=0: 1391 shell pairs la=1 lb=1: 444 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 300 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.60 MB left = 4087.40 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.158773209164 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.819e-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 ... 98106 Total number of batches ... 1541 Average number of points per batch ... 63 Average number of grid points per atom ... 4905 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: 26.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 11.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -572.3665842805411330 0.00e+00 9.19e-04 1.22e-02 2.45e-02 0.700 0.2 2 -572.3677523337834145 -1.17e-03 8.21e-04 1.08e-02 1.79e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -572.3686320667876544 -8.80e-04 6.16e-04 7.83e-03 1.24e-02 0.700 0.1 4 -572.3692490973575104 -6.17e-04 1.50e-03 1.86e-02 8.66e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -572.3706874220282543 -1.44e-03 8.09e-05 9.02e-04 6.26e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -572.3706875136859935 -9.17e-08 1.86e-04 2.24e-03 2.71e-04 0.2 7 -572.3706722279990800 1.53e-05 1.43e-04 1.85e-03 8.57e-04 0.1 8 -572.3706895664846570 -1.73e-05 3.42e-05 3.03e-04 5.12e-05 0.1 9 -572.3706892247174665 3.42e-07 2.33e-05 2.39e-04 1.11e-04 0.1 10 -572.3706896445449956 -4.20e-07 1.22e-05 1.32e-04 1.84e-05 0.1 11 -572.3706896076115527 3.69e-08 8.04e-06 8.01e-05 3.51e-05 0.1 12 -572.3706896555116828 -4.79e-08 3.41e-06 2.46e-05 4.36e-06 0.1 13 -572.3706896557692971 -2.58e-10 2.25e-06 1.63e-05 9.48e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -572.37068965552896 Eh -15574.99828 eV Components: Nuclear Repulsion : 613.15877320916445 Eh 16684.89846 eV Electronic Energy : -1185.52946286469341 Eh -32259.89675 eV One Electron Energy: -1994.95446088297012 Eh -54285.47070 eV Two Electron Energy: 809.42499801827682 Eh 22025.57395 eV Virial components: Potential Energy : -1139.43497852834798 Eh -31005.60206 eV Kinetic Energy : 567.06428887281891 Eh 15430.60378 eV Virial Ratio : 2.00935767052667 DFT components: N(Alpha) : 43.000007158876 electrons N(Beta) : 43.000007158876 electrons N(Total) : 86.000014317752 electrons E(X) : -73.858938881116 Eh E(C) : -2.892958104266 Eh E(XC) : -76.751896985382 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.5761e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6313e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.2454e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.2605e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.4840e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6717e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021064727 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.391754382366 ------------------------- -------------------- ************************************************************ * 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 : -0.000221516 -0.000127444 -0.000100930 2 C : -0.000280792 0.000024925 0.000011554 3 O : -0.000223767 0.000117115 0.000078345 4 C : -0.000290760 0.000100074 0.000062065 5 C : -0.000180229 -0.000087307 -0.000061214 6 C : -0.000012570 -0.000047120 -0.000031270 7 C : 0.000033752 -0.000288399 -0.000190575 8 C : 0.000232427 -0.000213963 -0.000136969 9 C : 0.000288368 0.000016612 0.000017999 10 O : 0.000389690 0.000014527 0.000018737 11 C : 0.000210147 0.000238930 0.000164410 12 C : 0.000044692 0.000242324 0.000162247 13 H : -0.000054286 -0.000007321 -0.000008011 14 H : -0.000077668 0.000069269 0.000045346 15 H : -0.000063329 -0.000058956 -0.000041054 16 H : 0.000000304 -0.000116128 -0.000077055 17 H : 0.000064456 -0.000088302 -0.000057718 18 H : 0.000077411 0.000005934 0.000005847 19 H : 0.000055472 0.000091418 0.000062485 20 H : 0.000008198 0.000113811 0.000075760 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 ... 0.0010776472 RMS gradient ... 0.0001391236 MAX gradient ... 0.0003896903 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.001297377 -0.000082917 -0.002052182 2 C : -0.002238637 -0.002714543 0.007678966 3 O : 0.000094541 0.001100135 -0.002165446 4 C : 0.001402948 -0.000056248 -0.003418028 5 C : 0.000705812 0.000847366 0.000557780 6 C : -0.000290359 -0.000640324 -0.000165304 7 C : 0.000047148 -0.000185371 0.000076930 8 C : -0.000109073 -0.000099900 -0.000369693 9 C : -0.000679897 -0.000314514 0.000637863 10 O : 0.001175169 0.001329121 -0.000331320 11 C : -0.000527418 -0.000313346 -0.000166378 12 C : 0.000050326 0.000723119 0.000121877 13 H : -0.000748030 0.000819047 -0.000531164 14 H : -0.000081732 0.000259744 -0.000209058 15 H : 0.000085952 0.000175327 0.000060145 16 H : -0.000088762 0.000227587 0.000178556 17 H : 0.000017025 0.000199247 0.000013318 18 H : -0.000310143 -0.000919504 0.000053478 19 H : 0.000030034 -0.000086689 0.000156054 20 H : 0.000167720 -0.000267337 -0.000126393 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000142681 0.0000815169 -0.0000127224 Norm of the Cartesian gradient ... 0.0103502402 RMS gradient ... 0.0013362103 MAX gradient ... 0.0076789656 ------- TIMINGS ------- Total SCF gradient time .... 0.853 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.037 sec ( 4.4%) RI-J Coulomb gradient .... 0.219 sec ( 25.7%) XC gradient .... 0.556 sec ( 65.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.391754382 Eh Current gradient norm .... 0.010350240 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 .... 0.990798037 Lowest eigenvalues of augmented Hessian: -0.000622216 0.009677400 0.016244698 0.016689817 0.024170189 Length of the computed step .... 0.136605666 The final length of the internal step .... 0.136605666 Converting the step to Cartesian space: Initial RMS(Int)= 0.0144801717 Transforming coordinates: Iter 0: RMS(Cart)= 0.0258719503 RMS(Int)= 1.1499906576 Iter 5: RMS(Cart)= 0.0000000099 RMS(Int)= 0.0000000064 done Storing new coordinates .... done The predicted energy change is .... -0.000316913 Previously predicted energy change .... -0.000448934 Actually observed energy change .... -0.000222715 Ratio of predicted to observed change .... 0.496096302 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002227146 0.0000050000 NO RMS gradient 0.0006507320 0.0001000000 NO MAX gradient 0.0027277014 0.0003000000 NO RMS step 0.0144801717 0.0020000000 NO MAX step 0.0623598076 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0025 Max(Angles) 0.50 Max(Dihed) 3.57 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3689 0.000841 -0.0006 1.3683 2. B(O 2,C 1) 1.2220 -0.000263 0.0014 1.2235 3. B(C 3,C 1) 1.4745 0.001376 -0.0025 1.4720 4. B(C 4,C 3) 1.3596 -0.000480 -0.0016 1.3580 5. B(C 5,C 4) 1.4570 -0.000539 0.0008 1.4578 6. B(C 6,C 5) 1.4151 -0.000263 -0.0005 1.4146 7. B(C 7,C 6) 1.3972 -0.000145 -0.0005 1.3966 8. B(C 8,C 7) 1.4097 0.000096 -0.0015 1.4082 9. B(O 9,C 8) 1.3579 0.000877 -0.0001 1.3578 10. B(C 10,C 8) 1.4133 0.000014 -0.0011 1.4122 11. B(C 11,C 10) 1.3916 -0.000271 0.0001 1.3917 12. B(C 11,C 5) 1.4199 0.000152 -0.0015 1.4183 13. B(H 12,O 0) 0.9816 0.000794 -0.0001 0.9815 14. B(H 13,C 3) 1.1005 0.000076 -0.0006 1.1000 15. B(H 14,C 4) 1.1030 -0.000197 -0.0004 1.1026 16. B(H 15,C 6) 1.1009 -0.000225 -0.0002 1.1007 17. B(H 16,C 7) 1.1024 -0.000133 -0.0002 1.1022 18. B(H 17,O 9) 0.9764 0.000555 0.0001 0.9765 19. B(H 18,C 10) 1.0996 0.000029 0.0000 1.0996 20. B(H 19,C 11) 1.0995 -0.000336 -0.0007 1.0987 21. A(C 1,O 0,H 12) 104.29 -0.000661 0.33 104.62 22. A(O 2,C 1,C 3) 124.58 0.000669 -0.21 124.37 23. A(O 0,C 1,O 2) 121.93 0.000201 -0.31 121.62 24. A(O 0,C 1,C 3) 113.40 -0.001090 0.50 113.90 25. A(C 4,C 3,H 13) 122.41 -0.000460 0.06 122.47 26. A(C 1,C 3,H 13) 113.21 -0.000680 0.22 113.43 27. A(C 1,C 3,C 4) 124.38 0.001138 -0.28 124.10 28. A(C 5,C 4,H 14) 115.56 -0.000240 0.10 115.66 29. A(C 3,C 4,H 14) 116.82 -0.000189 0.05 116.87 30. A(C 3,C 4,C 5) 127.62 0.000429 -0.15 127.47 31. A(C 6,C 5,C 11) 117.49 0.000136 -0.07 117.42 32. A(C 4,C 5,C 11) 123.34 0.000025 -0.01 123.34 33. A(C 4,C 5,C 6) 119.16 -0.000160 0.08 119.24 34. A(C 5,C 6,C 7) 121.62 -0.000005 0.03 121.64 35. A(C 7,C 6,H 15) 119.46 0.000211 -0.06 119.41 36. A(C 5,C 6,H 15) 118.92 -0.000207 0.03 118.95 37. A(C 8,C 7,H 16) 119.79 -0.000107 0.01 119.80 38. A(C 6,C 7,H 16) 120.30 0.000126 -0.04 120.27 39. A(C 6,C 7,C 8) 119.91 -0.000019 0.03 119.93 40. A(O 9,C 8,C 10) 117.78 0.000487 -0.09 117.68 41. A(C 7,C 8,C 10) 119.40 -0.000066 -0.02 119.39 42. A(C 7,C 8,O 9) 122.82 -0.000422 0.11 122.93 43. A(C 8,O 9,H 17) 108.31 -0.001112 0.44 108.75 44. A(C 8,C 10,C 11) 120.12 0.000118 -0.01 120.11 45. A(C 11,C 10,H 18) 121.36 -0.000035 0.02 121.38 46. A(C 8,C 10,H 18) 118.52 -0.000084 -0.01 118.51 47. A(C 5,C 11,C 10) 121.46 -0.000164 0.05 121.51 48. A(C 10,C 11,H 19) 118.89 0.000108 -0.00 118.88 49. A(C 5,C 11,H 19) 119.66 0.000056 -0.05 119.61 50. D(C 3,C 1,O 0,H 12) -176.36 0.002728 -3.09 -179.45 51. D(O 2,C 1,O 0,H 12) 0.23 -0.001165 1.34 1.57 52. D(H 13,C 3,C 1,O 2) 0.07 0.001793 -1.16 -1.09 53. D(C 4,C 3,C 1,O 0) -4.15 -0.002358 3.43 -0.72 54. D(C 4,C 3,C 1,O 2) 179.37 0.001675 -1.07 178.30 55. D(H 13,C 3,C 1,O 0) 176.55 -0.002241 3.34 179.89 56. D(C 5,C 4,C 3,C 1) -179.35 0.000268 -0.12 -179.47 57. D(H 14,C 4,C 3,H 13) 179.79 0.000012 0.14 179.92 58. D(H 14,C 4,C 3,C 1) 0.55 0.000140 0.05 0.60 59. D(C 5,C 4,C 3,H 13) -0.12 0.000140 -0.03 -0.15 60. D(C 11,C 5,C 4,H 14) 179.85 0.000030 -0.01 179.84 61. D(C 6,C 5,C 4,H 14) -0.21 0.000030 0.01 -0.20 62. D(C 6,C 5,C 4,C 3) 179.69 -0.000097 0.18 179.88 63. D(C 11,C 5,C 4,C 3) -0.25 -0.000097 0.16 -0.08 64. D(C 7,C 6,C 5,C 4) 179.88 -0.000052 0.09 179.97 65. D(H 15,C 6,C 5,C 11) 179.99 0.000016 -0.10 179.89 66. D(H 15,C 6,C 5,C 4) 0.05 0.000016 -0.12 -0.07 67. D(C 7,C 6,C 5,C 11) -0.17 -0.000052 0.11 -0.07 68. D(H 16,C 7,C 6,H 15) 0.24 0.000056 -0.13 0.10 69. D(H 16,C 7,C 6,C 5) -179.60 0.000126 -0.34 -179.94 70. D(C 8,C 7,C 6,H 15) -179.94 0.000019 -0.05 -179.99 71. D(C 8,C 7,C 6,C 5) 0.22 0.000088 -0.26 -0.04 72. D(C 10,C 8,C 7,H 16) 179.77 -0.000082 0.26 180.03 73. D(C 10,C 8,C 7,C 6) -0.05 -0.000045 0.18 0.12 74. D(O 9,C 8,C 7,H 16) 0.26 0.000084 -0.30 -0.04 75. D(O 9,C 8,C 7,C 6) -179.56 0.000120 -0.38 -179.94 76. D(H 17,O 9,C 8,C 10) 177.33 -0.000376 3.02 180.35 77. D(H 17,O 9,C 8,C 7) -3.15 -0.000541 3.57 0.42 78. D(H 18,C 10,C 8,C 7) 179.74 -0.000039 0.05 179.79 79. D(C 11,C 10,C 8,O 9) 179.38 -0.000194 0.57 179.95 80. D(C 11,C 10,C 8,C 7) -0.15 -0.000033 0.04 -0.11 81. D(H 18,C 10,C 8,O 9) -0.72 -0.000201 0.58 -0.15 82. D(H 19,C 11,C 10,H 18) 0.08 0.000008 0.02 0.10 83. D(C 5,C 11,C 10,H 18) -179.69 0.000076 -0.20 -179.89 84. D(C 5,C 11,C 10,C 8) 0.20 0.000069 -0.19 0.01 85. D(H 19,C 11,C 5,C 6) -179.81 0.000041 -0.11 -179.91 86. D(H 19,C 11,C 5,C 4) 0.13 0.000041 -0.09 0.05 87. D(H 19,C 11,C 10,C 8) 179.97 0.000001 0.02 179.99 88. D(C 10,C 11,C 5,C 6) -0.04 -0.000027 0.12 0.08 89. D(C 10,C 11,C 5,C 4) 179.90 -0.000028 0.14 180.04 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.862 %) Internal coordinates : 0.000 s ( 0.862 %) B/P matrices and projection : 0.001 s (35.431 %) Hessian update/contruction : 0.000 s (13.017 %) Making the step : 0.001 s (29.440 %) Converting the step to Cartesian: 0.000 s ( 3.060 %) Storing new data : 0.000 s ( 0.948 %) Checking convergence : 0.000 s ( 1.250 %) Final printing : 0.000 s (15.129 %) Total time : 0.002 s Time for energy+gradient : 5.776 s Time for complete geometry iter : 6.349 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.034294 -0.729091 -0.618303 C -3.716530 0.365897 0.138239 O -4.580432 1.079444 0.629588 C -2.269424 0.572752 0.311070 C -1.316264 -0.242454 -0.209642 C 0.129800 -0.114200 -0.076521 C 0.968244 -1.071744 -0.693967 C 2.359645 -0.996907 -0.599250 C 2.959271 0.051778 0.124432 O 4.304275 0.183945 0.254826 C 2.141353 1.017842 0.750556 C 0.756085 0.931525 0.648686 H -5.015184 -0.730582 -0.652066 H -2.023426 1.455826 0.919012 H -1.666566 -1.102536 -0.804038 H 0.508665 -1.895177 -1.261698 H 2.991521 -1.754921 -1.090234 H 4.739603 -0.543877 -0.229329 H 2.624612 1.828522 1.314827 H 0.139047 1.693958 1.143809 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -7.623710 -1.377782 -1.168424 1 C 6.0000 0 12.011 -7.023224 0.691445 0.261234 2 O 8.0000 0 15.999 -8.655762 2.039853 1.189750 3 C 6.0000 0 12.011 -4.288589 1.082344 0.587838 4 C 6.0000 0 12.011 -2.487378 -0.458172 -0.396166 5 C 6.0000 0 12.011 0.245286 -0.215807 -0.144605 6 C 6.0000 0 12.011 1.829716 -2.025302 -1.311408 7 C 6.0000 0 12.011 4.459084 -1.883881 -1.132418 8 C 6.0000 0 12.011 5.592212 0.097846 0.235143 9 O 8.0000 0 15.999 8.133902 0.347605 0.481552 10 C 6.0000 0 12.011 4.046571 1.923442 1.418345 11 C 6.0000 0 12.011 1.428793 1.760326 1.225839 12 H 1.0000 0 1.008 -9.477324 -1.380599 -1.232226 13 H 1.0000 0 1.008 -3.823721 2.751113 1.736681 14 H 1.0000 0 1.008 -3.149354 -2.083491 -1.519411 15 H 1.0000 0 1.008 0.961237 -3.581366 -2.384264 16 H 1.0000 0 1.008 5.653155 -3.316321 -2.060243 17 H 1.0000 0 1.008 8.956551 -1.027779 -0.433369 18 H 1.0000 0 1.008 4.959798 3.455406 2.484663 19 H 1.0000 0 1.008 0.262760 3.201117 2.161486 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.368330422071 0.00000000 0.00000000 O 2 1 0 1.223478483054 121.65298698 0.00000000 C 2 1 3 1.471997808538 113.93321790 179.02657681 C 4 2 1 1.358019059220 124.09934557 359.29093390 C 5 4 2 1.457830417756 127.47286424 180.52458223 C 6 5 4 1.414608717462 119.24288780 179.87689586 C 7 6 5 1.396627980040 121.64225670 179.97296951 C 8 7 6 1.408192580033 119.93223990 359.96345295 O 9 8 7 1.357758072351 122.93293407 180.05662512 C 9 8 7 1.412196638290 119.38456234 0.12453923 C 11 9 8 1.391688488373 120.10763881 359.89038144 H 1 2 3 0.981472195928 104.61511776 1.55023322 H 4 2 1 1.099967320055 113.42630978 179.90798422 H 5 4 2 1.102614257904 116.86980909 0.59802370 H 7 6 5 1.100715414564 118.94937745 359.92920254 H 8 7 6 1.102233096154 120.26920355 180.05904669 H 10 9 8 0.976545425188 108.74963278 0.42054699 H 11 9 8 1.099610571850 118.51018743 179.79106208 H 12 11 9 1.098721038300 118.88024882 179.99610299 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.585769758428 0.00000000 0.00000000 O 2 1 0 2.312039263717 121.65298698 0.00000000 C 2 1 3 2.781672727870 113.93321790 179.02657681 C 4 2 1 2.566284106572 124.09934557 359.29093390 C 5 4 2 2.754900239259 127.47286424 180.52458223 C 6 5 4 2.673223062661 119.24288780 179.87689586 C 7 6 5 2.639244393246 121.64225670 179.97296951 C 8 7 6 2.661098320082 119.93223990 359.96345295 O 9 8 7 2.565790912864 122.93293407 180.05662512 C 9 8 7 2.668664893611 119.38456234 0.12453923 C 11 9 8 2.629910106756 120.10763881 359.89038144 H 1 2 3 1.854713658363 104.61511776 1.55023322 H 4 2 1 2.078636991168 113.42630978 179.90798422 H 5 4 2 2.083638978796 116.86980909 0.59802370 H 7 6 5 2.080050684912 118.94937745 359.92920254 H 8 7 6 2.082918687474 120.26920355 180.05904669 H 10 9 8 1.845403410939 108.74963278 0.42054699 H 11 9 8 2.077962834761 118.51018743 179.79106208 H 12 11 9 2.076281859964 118.88024882 179.99610299 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 208 Number of shells ... 96 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4656 Shell pairs after pre-screening ... 3817 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9839 la=0 lb=0: 1142 shell pairs la=1 lb=0: 1391 shell pairs la=1 lb=1: 444 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 300 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.61 MB left = 4087.39 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.406020580350 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.801e-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 ... 98120 Total number of batches ... 1541 Average number of points per batch ... 63 Average number of grid points per atom ... 4906 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 11.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -572.3688146595603712 0.00e+00 7.01e-04 5.74e-03 1.60e-02 0.700 0.2 2 -572.3694034039975804 -5.89e-04 6.35e-04 5.07e-03 1.24e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -572.3698539795424267 -4.51e-04 4.80e-04 3.81e-03 8.97e-03 0.700 0.1 4 -572.3701722337558522 -3.18e-04 1.16e-03 9.16e-03 6.39e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -572.3709146565687433 -7.42e-04 5.62e-05 6.28e-04 3.83e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -572.3709152147567920 -5.58e-07 1.22e-04 1.77e-03 1.75e-04 0.2 7 -572.3709099706828738 5.24e-06 8.83e-05 1.14e-03 5.40e-04 0.1 8 -572.3709162412034175 -6.27e-06 2.37e-05 1.86e-04 3.74e-05 0.1 9 -572.3709161216369239 1.20e-07 1.47e-05 1.49e-04 7.16e-05 0.1 10 -572.3709162832700486 -1.62e-07 9.44e-06 8.14e-05 1.31e-05 0.1 11 -572.3709162692226755 1.40e-08 5.34e-06 4.64e-05 2.23e-05 0.1 12 -572.3709162896997213 -2.05e-08 3.06e-06 2.70e-05 3.19e-06 0.1 13 -572.3709162910630539 -1.36e-09 1.83e-06 1.22e-05 6.61e-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 : -572.37091629125655 Eh -15575.00445 eV Components: Nuclear Repulsion : 613.40602058035040 Eh 16691.62641 eV Electronic Energy : -1185.77693687160672 Eh -32266.63086 eV One Electron Energy: -1995.45383804974858 Eh -54299.05944 eV Two Electron Energy: 809.67690117814175 Eh 22032.42859 eV Virial components: Potential Energy : -1139.44939116097703 Eh -31005.99425 eV Kinetic Energy : 567.07847486972037 Eh 15430.98980 eV Virial Ratio : 2.00933282015818 DFT components: N(Alpha) : 43.000008453582 electrons N(Beta) : 43.000008453582 electrons N(Total) : 86.000016907163 electrons E(X) : -73.863108317843 Eh E(C) : -2.893241686939 Eh E(XC) : -76.756350004782 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3633e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2247e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8274e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.8347e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.6073e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3160e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021075001 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.391991291855 ------------------------- -------------------- ************************************************************ * 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 : -0.000221845 -0.000130802 -0.000096183 2 C : -0.000281136 0.000026177 0.000009597 3 O : -0.000223944 0.000118179 0.000077504 4 C : -0.000290331 0.000102943 0.000058960 5 C : -0.000180522 -0.000084518 -0.000065020 6 C : -0.000012289 -0.000046532 -0.000032510 7 C : 0.000034588 -0.000287139 -0.000192229 8 C : 0.000232159 -0.000213887 -0.000136491 9 C : 0.000288094 0.000015528 0.000019481 10 O : 0.000389773 0.000014052 0.000021284 11 C : 0.000210477 0.000236848 0.000166374 12 C : 0.000044753 0.000240503 0.000163264 13 H : -0.000054505 -0.000008091 -0.000007102 14 H : -0.000077679 0.000069805 0.000044652 15 H : -0.000063606 -0.000058319 -0.000041925 16 H : 0.000000407 -0.000115795 -0.000077813 17 H : 0.000064483 -0.000088509 -0.000057483 18 H : 0.000077390 0.000005426 0.000005958 19 H : 0.000055616 0.000090912 0.000063176 20 H : 0.000008118 0.000113219 0.000076509 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 ... 0.0010774723 RMS gradient ... 0.0001391011 MAX gradient ... 0.0003897733 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.000535995 -0.001022808 0.000670291 2 C : 0.002294896 0.001390024 -0.001599909 3 O : -0.001092111 -0.000426853 0.001040024 4 C : 0.001709235 -0.001268618 -0.000668137 5 C : -0.001454050 0.001105051 0.001075230 6 C : 0.000373374 0.000231882 0.000111815 7 C : 0.000412246 0.000339713 0.000213208 8 C : -0.000222331 0.000594012 0.000587592 9 C : -0.001804184 -0.000021669 -0.000179550 10 O : 0.000623124 0.000451095 0.000416546 11 C : 0.000001658 -0.000820927 -0.000686172 12 C : -0.000421576 -0.000102852 -0.000084226 13 H : -0.000922482 -0.000029130 -0.000592275 14 H : 0.000122818 -0.000146562 -0.000086060 15 H : 0.000060857 0.000403278 0.000178112 16 H : 0.000021786 0.000307642 0.000253735 17 H : -0.000050655 0.000231084 0.000112710 18 H : 0.000427934 -0.000508152 -0.000430592 19 H : 0.000090176 -0.000050282 0.000092331 20 H : 0.000365280 -0.000655928 -0.000424674 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000283479 0.0000719662 -0.0000103954 Norm of the Cartesian gradient ... 0.0057625106 RMS gradient ... 0.0007439369 MAX gradient ... 0.0022948957 ------- TIMINGS ------- Total SCF gradient time .... 0.848 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.037 sec ( 4.3%) RI-J Coulomb gradient .... 0.221 sec ( 26.0%) XC gradient .... 0.550 sec ( 64.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.391991292 Eh Current gradient norm .... 0.005762511 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 .... 0.999111708 Lowest eigenvalues of augmented Hessian: -0.000079517 0.010437493 0.016244267 0.016551503 0.024169044 Length of the computed step .... 0.042177654 The final length of the internal step .... 0.042177654 Converting the step to Cartesian space: Initial RMS(Int)= 0.0044708224 Transforming coordinates: Iter 0: RMS(Cart)= 0.0052878153 RMS(Int)= 1.1517743850 done Storing new coordinates .... done The predicted energy change is .... -0.000039829 Previously predicted energy change .... -0.000316913 Actually observed energy change .... -0.000236909 Ratio of predicted to observed change .... 0.747552818 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002369095 0.0000050000 NO RMS gradient 0.0005075400 0.0001000000 NO MAX gradient 0.0024849725 0.0003000000 NO RMS step 0.0044708224 0.0020000000 NO MAX step 0.0249867752 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0018 Max(Angles) 0.23 Max(Dihed) 1.43 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) 1.3683 0.001138 -0.0008 1.3675 2. B(O 2,C 1) 1.2235 0.000940 -0.0008 1.2227 3. B(C 3,C 1) 1.4720 0.000321 0.0001 1.4721 4. B(C 4,C 3) 1.3580 -0.002485 0.0018 1.3598 5. B(C 5,C 4) 1.4578 -0.000183 0.0000 1.4579 6. B(C 6,C 5) 1.4146 -0.000739 0.0007 1.4153 7. B(C 7,C 6) 1.3966 -0.000653 0.0006 1.3972 8. B(C 8,C 7) 1.4082 -0.001172 0.0012 1.4093 9. B(O 9,C 8) 1.3578 0.001034 -0.0009 1.3569 10. B(C 10,C 8) 1.4122 -0.000986 0.0009 1.4131 11. B(C 11,C 10) 1.3917 -0.000291 0.0003 1.3920 12. B(C 11,C 5) 1.4183 -0.001068 0.0010 1.4193 13. B(H 12,O 0) 0.9815 0.000942 -0.0009 0.9806 14. B(H 13,C 3) 1.1000 -0.000138 0.0002 1.1002 15. B(H 14,C 4) 1.1026 -0.000430 0.0005 1.1031 16. B(H 15,C 6) 1.1007 -0.000370 0.0005 1.1012 17. B(H 16,C 7) 1.1022 -0.000238 0.0003 1.1025 18. B(H 17,O 9) 0.9765 0.000782 -0.0007 0.9758 19. B(H 18,C 10) 1.0996 0.000050 -0.0001 1.0995 20. B(H 19,C 11) 1.0987 -0.000852 0.0011 1.0998 21. A(C 1,O 0,H 12) 104.62 0.000628 -0.08 104.54 22. A(O 2,C 1,C 3) 124.41 0.000066 0.01 124.42 23. A(O 0,C 1,O 2) 121.65 -0.001302 0.22 121.87 24. A(O 0,C 1,C 3) 113.93 0.001219 -0.23 113.70 25. A(C 4,C 3,H 13) 122.47 -0.000325 0.02 122.49 26. A(C 1,C 3,H 13) 113.43 0.000004 -0.01 113.42 27. A(C 1,C 3,C 4) 124.10 0.000319 -0.01 124.09 28. A(C 5,C 4,H 14) 115.66 0.000121 -0.02 115.63 29. A(C 3,C 4,H 14) 116.87 -0.000050 -0.00 116.87 30. A(C 3,C 4,C 5) 127.47 -0.000071 0.02 127.50 31. A(C 6,C 5,C 11) 117.42 -0.000214 0.03 117.46 32. A(C 4,C 5,C 11) 123.34 0.000029 0.00 123.34 33. A(C 4,C 5,C 6) 119.24 0.000185 -0.04 119.21 34. A(C 5,C 6,C 7) 121.64 0.000124 -0.02 121.62 35. A(C 7,C 6,H 15) 119.41 0.000089 -0.01 119.39 36. A(C 5,C 6,H 15) 118.95 -0.000213 0.03 118.98 37. A(C 8,C 7,H 16) 119.80 -0.000169 0.01 119.80 38. A(C 6,C 7,H 16) 120.27 0.000048 0.01 120.28 39. A(C 6,C 7,C 8) 119.93 0.000121 -0.01 119.92 40. A(O 9,C 8,C 10) 117.68 0.000245 -0.01 117.67 41. A(C 7,C 8,C 10) 119.38 -0.000150 0.02 119.40 42. A(C 7,C 8,O 9) 122.93 -0.000095 -0.01 122.92 43. A(C 8,O 9,H 17) 108.75 0.000159 -0.06 108.69 44. A(C 8,C 10,C 11) 120.11 0.000113 -0.01 120.10 45. A(C 11,C 10,H 18) 121.38 0.000025 -0.02 121.36 46. A(C 8,C 10,H 18) 118.51 -0.000138 0.04 118.55 47. A(C 5,C 11,C 10) 121.51 0.000007 -0.01 121.50 48. A(C 10,C 11,H 19) 118.88 0.000138 -0.03 118.85 49. A(C 5,C 11,H 19) 119.61 -0.000146 0.04 119.65 50. D(C 3,C 1,O 0,H 12) -179.42 -0.000097 -0.64 -180.07 51. D(O 2,C 1,O 0,H 12) 1.55 0.000901 -1.43 0.12 52. D(H 13,C 3,C 1,O 2) -1.10 -0.000556 0.47 -0.63 53. D(C 4,C 3,C 1,O 0) -0.71 0.000376 -0.13 -0.84 54. D(C 4,C 3,C 1,O 2) 178.29 -0.000668 0.67 178.96 55. D(H 13,C 3,C 1,O 0) 179.91 0.000488 -0.33 179.58 56. D(C 5,C 4,C 3,C 1) -179.48 0.000061 -0.15 -179.62 57. D(H 14,C 4,C 3,H 13) 179.93 -0.000015 0.00 179.93 58. D(H 14,C 4,C 3,C 1) 0.60 0.000104 -0.20 0.40 59. D(C 5,C 4,C 3,H 13) -0.15 -0.000058 0.06 -0.09 60. D(C 11,C 5,C 4,H 14) 179.84 -0.000023 0.05 179.89 61. D(C 6,C 5,C 4,H 14) -0.20 -0.000037 0.06 -0.13 62. D(C 6,C 5,C 4,C 3) 179.88 0.000005 0.01 179.89 63. D(C 11,C 5,C 4,C 3) -0.08 0.000019 -0.01 -0.09 64. D(C 7,C 6,C 5,C 4) 179.97 -0.000008 0.01 179.98 65. D(H 15,C 6,C 5,C 11) 179.89 -0.000028 0.07 179.96 66. D(H 15,C 6,C 5,C 4) -0.07 -0.000015 0.05 -0.02 67. D(C 7,C 6,C 5,C 11) -0.07 -0.000021 0.03 -0.04 68. D(H 16,C 7,C 6,H 15) 0.10 0.000030 -0.04 0.06 69. D(H 16,C 7,C 6,C 5) -179.94 0.000022 -0.00 -179.94 70. D(C 8,C 7,C 6,H 15) -179.99 -0.000001 0.00 -179.99 71. D(C 8,C 7,C 6,C 5) -0.04 -0.000008 0.04 0.01 72. D(C 10,C 8,C 7,H 16) -179.97 0.000006 -0.05 -180.02 73. D(C 10,C 8,C 7,C 6) 0.12 0.000036 -0.09 0.04 74. D(O 9,C 8,C 7,H 16) -0.04 -0.000013 0.05 0.01 75. D(O 9,C 8,C 7,C 6) -179.94 0.000017 0.01 -179.93 76. D(H 17,O 9,C 8,C 10) -179.65 0.000059 -1.00 -180.64 77. D(H 17,O 9,C 8,C 7) 0.42 0.000078 -1.09 -0.67 78. D(H 18,C 10,C 8,C 7) 179.79 -0.000066 0.11 179.90 79. D(C 11,C 10,C 8,O 9) 179.95 -0.000017 -0.03 179.92 80. D(C 11,C 10,C 8,C 7) -0.11 -0.000035 0.06 -0.05 81. D(H 18,C 10,C 8,O 9) -0.14 -0.000048 0.02 -0.13 82. D(H 19,C 11,C 10,H 18) 0.10 0.000032 -0.06 0.03 83. D(C 5,C 11,C 10,H 18) -179.89 0.000038 -0.04 -179.93 84. D(C 5,C 11,C 10,C 8) 0.01 0.000006 0.01 0.02 85. D(H 19,C 11,C 5,C 6) -179.91 0.000027 -0.03 -179.94 86. D(H 19,C 11,C 5,C 4) 0.05 0.000014 -0.01 0.04 87. D(H 19,C 11,C 10,C 8) 180.00 0.000001 -0.01 179.98 88. D(C 10,C 11,C 5,C 6) 0.08 0.000021 -0.05 0.03 89. D(C 10,C 11,C 5,C 4) -179.96 0.000008 -0.04 -180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.906 %) Internal coordinates : 0.000 s ( 0.949 %) B/P matrices and projection : 0.001 s (36.152 %) Hessian update/contruction : 0.000 s (12.209 %) Making the step : 0.001 s (29.810 %) Converting the step to Cartesian: 0.000 s ( 2.675 %) Storing new data : 0.000 s ( 0.949 %) Checking convergence : 0.000 s ( 1.467 %) Final printing : 0.000 s (14.797 %) Total time : 0.002 s Time for energy+gradient : 5.864 s Time for complete geometry iter : 6.470 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.029937 -0.726608 -0.621526 C -3.718362 0.365385 0.140409 O -4.582197 1.083886 0.622656 C -2.271347 0.571963 0.314858 C -1.316576 -0.243140 -0.207798 C 0.129592 -0.114033 -0.076187 C 0.967669 -1.071498 -0.695826 C 2.359714 -0.996250 -0.602591 C 2.959954 0.052540 0.122667 O 4.304191 0.185113 0.251482 C 2.142057 1.019044 0.750145 C 0.756463 0.932502 0.649224 H -5.010120 -0.736508 -0.648342 H -2.025988 1.455778 0.922362 H -1.666760 -1.104194 -0.801827 H 0.507775 -1.894695 -1.264533 H 2.991572 -1.753764 -1.094982 H 4.737589 -0.551359 -0.219712 H 2.625148 1.830244 1.313656 H 0.139563 1.695593 1.145862 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -7.615478 -1.373090 -1.174514 1 C 6.0000 0 12.011 -7.026686 0.690478 0.265335 2 O 8.0000 0 15.999 -8.659098 2.048248 1.176649 3 C 6.0000 0 12.011 -4.292224 1.080853 0.594996 4 C 6.0000 0 12.011 -2.487967 -0.459468 -0.392681 5 C 6.0000 0 12.011 0.244894 -0.215492 -0.143972 6 C 6.0000 0 12.011 1.828630 -2.024838 -1.314920 7 C 6.0000 0 12.011 4.459213 -1.882640 -1.138733 8 C 6.0000 0 12.011 5.593503 0.099286 0.231808 9 O 8.0000 0 15.999 8.133742 0.349813 0.475232 10 C 6.0000 0 12.011 4.047900 1.925713 1.417569 11 C 6.0000 0 12.011 1.429509 1.762173 1.226855 12 H 1.0000 0 1.008 -9.467755 -1.391799 -1.225189 13 H 1.0000 0 1.008 -3.828562 2.751022 1.743011 14 H 1.0000 0 1.008 -3.149720 -2.086624 -1.515233 15 H 1.0000 0 1.008 0.959556 -3.580455 -2.389621 16 H 1.0000 0 1.008 5.653253 -3.314134 -2.069217 17 H 1.0000 0 1.008 8.952745 -1.041917 -0.415195 18 H 1.0000 0 1.008 4.960810 3.458660 2.482450 19 H 1.0000 0 1.008 0.263736 3.204207 2.165366 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.367506706899 0.00000000 0.00000000 O 2 1 0 1.222708759323 121.87204143 0.00000000 C 2 1 3 1.472059239908 113.70662779 179.80695806 C 4 2 1 1.359834602141 124.09124246 359.15679090 C 5 4 2 1.457872527480 127.49596336 180.37495869 C 6 5 4 1.415296505384 119.20708055 179.88613738 C 7 6 5 1.397191188313 121.62283559 179.98403103 C 8 7 6 1.409343488872 119.91731637 0.00000000 O 9 8 7 1.356886548338 122.92166295 180.06667234 C 9 8 7 1.413086748901 119.40533327 0.03838772 C 11 9 8 1.391956475651 120.09513097 359.95107235 H 1 2 3 0.980599513068 104.53928230 0.12186172 H 4 2 1 1.100177976098 113.41548993 179.57867221 H 5 4 2 1.103138328351 116.86932248 0.39304632 H 7 6 5 1.101173909112 118.98229333 0.00000000 H 8 7 6 1.102506694201 120.27782621 180.05986819 H 10 9 8 0.975832113322 108.68788963 359.32923201 H 11 9 8 1.099530512509 118.54712179 179.90221220 H 12 11 9 1.099783759277 118.84782465 179.98346310 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.584213162339 0.00000000 0.00000000 O 2 1 0 2.310584696668 121.87204143 0.00000000 C 2 1 3 2.781788816334 113.70662779 179.80695806 C 4 2 1 2.569714985477 124.09124246 359.15679090 C 5 4 2 2.754979815106 127.49596336 180.37495869 C 6 5 4 2.674522793471 119.20708055 179.88613738 C 7 6 5 2.640308702640 121.62283559 179.98403103 C 8 7 6 2.663273222593 119.91731637 0.00000000 O 9 8 7 2.564143971160 122.92166295 180.06667234 C 9 8 7 2.670346958896 119.40533327 0.03838772 C 11 9 8 2.630416529318 120.09513097 359.95107235 H 1 2 3 1.853064526756 104.53928230 0.12186172 H 4 2 1 2.079035073397 113.41548993 179.57867221 H 5 4 2 2.084629328415 116.86932248 0.39304632 H 7 6 5 2.080917114042 118.98229333 0.00000000 H 8 7 6 2.083435712854 120.27782621 180.05986819 H 10 9 8 1.844055446864 108.68788963 359.32923201 H 11 9 8 2.077811544532 118.54712179 179.90221220 H 12 11 9 2.078290111569 118.84782465 179.98346310 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 208 Number of shells ... 96 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4656 Shell pairs after pre-screening ... 3817 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9839 la=0 lb=0: 1142 shell pairs la=1 lb=0: 1391 shell pairs la=1 lb=1: 444 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 300 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.60 MB left = 4087.40 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.327836181366 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.817e-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 ... 98117 Total number of batches ... 1543 Average number of points per batch ... 63 Average number of grid points per atom ... 4906 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 11.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -572.3708427793161491 0.00e+00 1.63e-04 1.70e-03 3.67e-03 0.700 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -572.3708778306641989 -3.51e-05 4.80e-04 5.05e-03 2.84e-03 0.2 *** Restarting incremental Fock matrix formation *** 3 -572.3709642716675035 -8.64e-05 9.91e-05 6.35e-04 2.00e-04 0.2 4 -572.3709642209524873 5.07e-08 6.97e-05 6.86e-04 3.13e-04 0.1 5 -572.3709650869481038 -8.66e-07 5.47e-05 4.33e-04 1.84e-04 0.2 6 -572.3709651687253199 -8.18e-08 3.45e-05 2.44e-04 1.31e-04 0.1 7 -572.3709656527740890 -4.84e-07 2.51e-05 2.04e-04 4.10e-05 0.1 8 -572.3709656683712410 -1.56e-08 1.38e-05 1.10e-04 3.57e-05 0.1 9 -572.3709657427251614 -7.44e-08 1.08e-05 7.42e-05 1.86e-05 0.1 10 -572.3709657351631677 7.56e-09 6.21e-06 4.41e-05 2.91e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -572.37096574548207 Eh -15575.00580 eV Components: Nuclear Repulsion : 613.32783618136648 Eh 16689.49890 eV Electronic Energy : -1185.69880192684855 Eh -32264.50470 eV One Electron Energy: -1995.29746960824514 Eh -54294.80444 eV Two Electron Energy: 809.59866768139659 Eh 22030.29975 eV Virial components: Potential Energy : -1139.44063347069232 Eh -31005.75594 eV Kinetic Energy : 567.06966772521037 Eh 15430.75014 eV Virial Ratio : 2.00934858329055 DFT components: N(Alpha) : 43.000008643708 electrons N(Beta) : 43.000008643708 electrons N(Total) : 86.000017287415 electrons E(X) : -73.861039011128 Eh E(C) : -2.893130169446 Eh E(XC) : -76.754169180574 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.5620e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4091e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.2084e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8374e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.9064e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.2681e-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: 12.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021069766 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.392035511044 ------------------------- -------------------- ************************************************************ * 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 : -0.000221172 -0.000130588 -0.000096671 2 C : -0.000280915 0.000026021 0.000009870 3 O : -0.000223883 0.000118584 0.000076688 4 C : -0.000290608 0.000102389 0.000059747 5 C : -0.000180691 -0.000085074 -0.000064241 6 C : -0.000012138 -0.000046617 -0.000032320 7 C : 0.000034256 -0.000287214 -0.000192723 8 C : 0.000232143 -0.000213895 -0.000137160 9 C : 0.000288198 0.000015614 0.000019289 10 O : 0.000389734 0.000013932 0.000021322 11 C : 0.000210392 0.000237200 0.000166399 12 C : 0.000044832 0.000240918 0.000163638 13 H : -0.000054795 -0.000008167 -0.000007007 14 H : -0.000077681 0.000069790 0.000044879 15 H : -0.000063634 -0.000058362 -0.000041754 16 H : 0.000000407 -0.000115620 -0.000077902 17 H : 0.000064395 -0.000088372 -0.000057695 18 H : 0.000077358 0.000005329 0.000006002 19 H : 0.000055544 0.000090923 0.000063093 20 H : 0.000008258 0.000113209 0.000076545 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 ... 0.0010777575 RMS gradient ... 0.0001391379 MAX gradient ... 0.0003897341 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.000125822 -0.000278188 -0.000046969 2 C : 0.000220339 0.000554938 0.000066173 3 O : -0.000081899 -0.000166705 0.000135129 4 C : 0.000294902 -0.000462689 -0.000446855 5 C : -0.000282379 0.000321118 0.000383884 6 C : 0.000109708 0.000039454 0.000048842 7 C : 0.000174703 0.000031934 0.000019351 8 C : -0.000086418 0.000078744 0.000050290 9 C : -0.000526527 0.000065690 0.000044023 10 O : 0.000379421 0.000185822 -0.000075144 11 C : 0.000097689 -0.000280797 -0.000175315 12 C : -0.000158647 -0.000003009 -0.000017288 13 H : -0.000042696 -0.000006083 -0.000070795 14 H : 0.000019905 -0.000004375 -0.000019643 15 H : 0.000001004 0.000077645 -0.000011509 16 H : -0.000055112 0.000060739 0.000060883 17 H : 0.000031800 0.000082728 0.000038518 18 H : -0.000028317 -0.000162589 0.000041480 19 H : 0.000001467 -0.000018880 0.000042034 20 H : 0.000056881 -0.000115498 -0.000067090 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000259997 0.0000632909 -0.0000179864 Norm of the Cartesian gradient ... 0.0014498617 RMS gradient ... 0.0001871763 MAX gradient ... 0.0005549380 ------- TIMINGS ------- Total SCF gradient time .... 0.858 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.037 sec ( 4.3%) RI-J Coulomb gradient .... 0.221 sec ( 25.8%) XC gradient .... 0.558 sec ( 65.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.392035511 Eh Current gradient norm .... 0.001449862 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 .... 0.999849711 Lowest eigenvalues of augmented Hessian: -0.000006587 0.011807463 0.016118800 0.016248310 0.023770191 Length of the computed step .... 0.017339132 The final length of the internal step .... 0.017339132 Converting the step to Cartesian space: Initial RMS(Int)= 0.0018379443 Transforming coordinates: Iter 0: RMS(Cart)= 0.0027881172 RMS(Int)= 0.9418429843 done Storing new coordinates .... done The predicted energy change is .... -0.000003295 Previously predicted energy change .... -0.000039829 Actually observed energy change .... -0.000044219 Ratio of predicted to observed change .... 1.110213522 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000442192 0.0000050000 NO RMS gradient 0.0001100007 0.0001000000 NO MAX gradient 0.0005666177 0.0003000000 NO RMS step 0.0018379443 0.0020000000 YES MAX step 0.0086536114 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.04 Max(Dihed) 0.50 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3675 0.000332 -0.0004 1.3672 2. B(O 2,C 1) 1.2227 0.000013 0.0000 1.2227 3. B(C 3,C 1) 1.4721 0.000005 -0.0001 1.4720 4. B(C 4,C 3) 1.3598 -0.000567 0.0004 1.3602 5. B(C 5,C 4) 1.4579 -0.000005 0.0000 1.4579 6. B(C 6,C 5) 1.4153 -0.000106 0.0001 1.4154 7. B(C 7,C 6) 1.3972 -0.000138 0.0001 1.3973 8. B(C 8,C 7) 1.4093 -0.000205 0.0002 1.4095 9. B(O 9,C 8) 1.3569 0.000347 -0.0004 1.3565 10. B(C 10,C 8) 1.4131 -0.000273 0.0003 1.4134 11. B(C 11,C 10) 1.3920 0.000002 -0.0000 1.3919 12. B(C 11,C 5) 1.4193 -0.000221 0.0002 1.4195 13. B(H 12,O 0) 0.9806 0.000045 -0.0000 0.9806 14. B(H 13,C 3) 1.1002 -0.000010 -0.0000 1.1002 15. B(H 14,C 4) 1.1031 -0.000055 0.0001 1.1032 16. B(H 15,C 6) 1.1012 -0.000054 0.0001 1.1012 17. B(H 16,C 7) 1.1025 -0.000056 0.0001 1.1026 18. B(H 17,O 9) 0.9758 0.000090 -0.0001 0.9757 19. B(H 18,C 10) 1.0995 0.000008 -0.0000 1.0995 20. B(H 19,C 11) 1.0998 -0.000142 0.0002 1.1000 21. A(C 1,O 0,H 12) 104.54 0.000083 -0.03 104.50 22. A(O 2,C 1,C 3) 124.42 0.000098 -0.01 124.41 23. A(O 0,C 1,O 2) 121.87 -0.000129 0.01 121.89 24. A(O 0,C 1,C 3) 113.71 0.000031 0.00 113.71 25. A(C 4,C 3,H 13) 122.49 -0.000131 0.03 122.52 26. A(C 1,C 3,H 13) 113.42 -0.000085 0.01 113.43 27. A(C 1,C 3,C 4) 124.09 0.000216 -0.04 124.05 28. A(C 5,C 4,H 14) 115.63 0.000002 -0.00 115.63 29. A(C 3,C 4,H 14) 116.87 -0.000037 0.01 116.88 30. A(C 3,C 4,C 5) 127.50 0.000035 -0.01 127.49 31. A(C 6,C 5,C 11) 117.46 -0.000024 0.00 117.46 32. A(C 4,C 5,C 11) 123.34 0.000001 -0.00 123.34 33. A(C 4,C 5,C 6) 119.21 0.000023 -0.00 119.21 34. A(C 5,C 6,C 7) 121.62 0.000010 -0.00 121.62 35. A(C 7,C 6,H 15) 119.39 0.000083 -0.02 119.38 36. A(C 5,C 6,H 15) 118.98 -0.000093 0.02 119.00 37. A(C 8,C 7,H 16) 119.80 -0.000091 0.02 119.83 38. A(C 6,C 7,H 16) 120.28 0.000071 -0.02 120.26 39. A(C 6,C 7,C 8) 119.92 0.000020 -0.00 119.91 40. A(O 9,C 8,C 10) 117.67 0.000133 -0.03 117.65 41. A(C 7,C 8,C 10) 119.41 -0.000017 0.00 119.41 42. A(C 7,C 8,O 9) 122.92 -0.000116 0.02 122.94 43. A(C 8,O 9,H 17) 108.69 -0.000133 0.03 108.71 44. A(C 8,C 10,C 11) 120.10 0.000043 -0.01 120.09 45. A(C 11,C 10,H 18) 121.36 -0.000023 0.01 121.37 46. A(C 8,C 10,H 18) 118.55 -0.000020 -0.00 118.55 47. A(C 5,C 11,C 10) 121.50 -0.000032 0.01 121.51 48. A(C 10,C 11,H 19) 118.85 0.000045 -0.00 118.84 49. A(C 5,C 11,H 19) 119.65 -0.000013 -0.00 119.65 50. D(C 3,C 1,O 0,H 12) 179.93 -0.000029 -0.02 179.90 51. D(O 2,C 1,O 0,H 12) 0.12 0.000127 -0.20 -0.08 52. D(H 13,C 3,C 1,O 2) -0.62 -0.000101 0.30 -0.32 53. D(C 4,C 3,C 1,O 0) -0.84 -0.000008 0.27 -0.57 54. D(C 4,C 3,C 1,O 2) 178.96 -0.000169 0.45 179.41 55. D(H 13,C 3,C 1,O 0) 179.58 0.000060 0.11 179.69 56. D(C 5,C 4,C 3,C 1) -179.63 0.000061 -0.12 -179.74 57. D(H 14,C 4,C 3,H 13) 179.93 0.000002 0.02 179.95 58. D(H 14,C 4,C 3,C 1) 0.39 0.000075 -0.14 0.25 59. D(C 5,C 4,C 3,H 13) -0.08 -0.000012 0.04 -0.04 60. D(C 11,C 5,C 4,H 14) 179.89 -0.000010 0.03 179.92 61. D(C 6,C 5,C 4,H 14) -0.13 -0.000012 0.04 -0.10 62. D(C 6,C 5,C 4,C 3) 179.89 0.000001 0.02 179.90 63. D(C 11,C 5,C 4,C 3) -0.09 0.000004 0.01 -0.08 64. D(C 7,C 6,C 5,C 4) 179.98 -0.000009 0.03 180.01 65. D(H 15,C 6,C 5,C 11) 179.96 -0.000012 0.03 179.98 66. D(H 15,C 6,C 5,C 4) -0.02 -0.000010 0.02 -0.00 67. D(C 7,C 6,C 5,C 11) -0.04 -0.000011 0.03 -0.01 68. D(H 16,C 7,C 6,H 15) 0.06 0.000012 -0.04 0.03 69. D(H 16,C 7,C 6,C 5) -179.94 0.000011 -0.04 -179.98 70. D(C 8,C 7,C 6,H 15) -179.99 0.000000 -0.00 -179.99 71. D(C 8,C 7,C 6,C 5) 0.01 -0.000001 -0.01 -0.00 72. D(C 10,C 8,C 7,H 16) 179.98 0.000003 0.01 179.99 73. D(C 10,C 8,C 7,C 6) 0.04 0.000015 -0.03 0.01 74. D(O 9,C 8,C 7,H 16) 0.01 -0.000005 -0.01 0.00 75. D(O 9,C 8,C 7,C 6) -179.93 0.000007 -0.04 -179.97 76. D(H 17,O 9,C 8,C 10) 179.36 -0.000113 0.48 179.84 77. D(H 17,O 9,C 8,C 7) -0.67 -0.000106 0.50 -0.17 78. D(H 18,C 10,C 8,C 7) 179.90 -0.000029 0.07 179.97 79. D(C 11,C 10,C 8,O 9) 179.92 -0.000009 0.05 179.98 80. D(C 11,C 10,C 8,C 7) -0.05 -0.000016 0.04 -0.01 81. D(H 18,C 10,C 8,O 9) -0.12 -0.000022 0.09 -0.04 82. D(H 19,C 11,C 10,H 18) 0.03 0.000013 -0.03 0.00 83. D(C 5,C 11,C 10,H 18) -179.93 0.000017 -0.05 -179.98 84. D(C 5,C 11,C 10,C 8) 0.02 0.000003 -0.02 -0.00 85. D(H 19,C 11,C 5,C 6) -179.94 0.000014 -0.04 -179.98 86. D(H 19,C 11,C 5,C 4) 0.04 0.000011 -0.03 0.01 87. D(H 19,C 11,C 10,C 8) 179.98 -0.000000 -0.00 179.98 88. D(C 10,C 11,C 5,C 6) 0.03 0.000010 -0.02 0.01 89. D(C 10,C 11,C 5,C 4) -180.00 0.000007 -0.01 -180.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.794 %) Internal coordinates : 0.000 s ( 0.927 %) B/P matrices and projection : 0.001 s (36.055 %) Hessian update/contruction : 0.000 s (11.209 %) Making the step : 0.001 s (30.627 %) Converting the step to Cartesian: 0.000 s ( 2.560 %) Storing new data : 0.000 s ( 0.971 %) Checking convergence : 0.000 s ( 1.368 %) Final printing : 0.000 s (15.490 %) Total time : 0.002 s Time for energy+gradient : 5.572 s Time for complete geometry iter : 6.112 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.029237 -0.728022 -0.619452 C -3.718353 0.365581 0.139821 O -4.582282 1.088155 0.615806 C -2.271584 0.571483 0.316533 C -1.316711 -0.243716 -0.206856 C 0.129488 -0.114512 -0.075614 C 0.967516 -1.071610 -0.696096 C 2.359697 -0.996537 -0.602794 C 2.960036 0.051879 0.123259 O 4.303782 0.184236 0.253130 C 2.142093 1.018556 0.751006 C 0.756515 0.931914 0.650179 H -5.009383 -0.736945 -0.647509 H -2.026522 1.455618 0.923682 H -1.666993 -1.104883 -0.800779 H 0.507792 -1.894515 -1.265505 H 2.991228 -1.754307 -1.095381 H 4.738055 -0.547462 -0.224473 H 2.625320 1.829990 1.314033 H 0.139544 1.695096 1.147008 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -7.614154 -1.375761 -1.170595 1 C 6.0000 0 12.011 -7.026668 0.690848 0.264224 2 O 8.0000 0 15.999 -8.659258 2.056314 1.163705 3 C 6.0000 0 12.011 -4.292671 1.079946 0.598161 4 C 6.0000 0 12.011 -2.488224 -0.460557 -0.390901 5 C 6.0000 0 12.011 0.244697 -0.216397 -0.142890 6 C 6.0000 0 12.011 1.828341 -2.025050 -1.315432 7 C 6.0000 0 12.011 4.459182 -1.883182 -1.139116 8 C 6.0000 0 12.011 5.593658 0.098037 0.232926 9 O 8.0000 0 15.999 8.132970 0.348155 0.478347 10 C 6.0000 0 12.011 4.047969 1.924792 1.419195 11 C 6.0000 0 12.011 1.429606 1.761062 1.228661 12 H 1.0000 0 1.008 -9.466363 -1.392624 -1.223615 13 H 1.0000 0 1.008 -3.829572 2.750719 1.745507 14 H 1.0000 0 1.008 -3.150160 -2.087926 -1.513254 15 H 1.0000 0 1.008 0.959587 -3.580114 -2.391458 16 H 1.0000 0 1.008 5.652602 -3.315160 -2.069970 17 H 1.0000 0 1.008 8.953626 -1.034554 -0.424192 18 H 1.0000 0 1.008 4.961135 3.458180 2.483163 19 H 1.0000 0 1.008 0.263700 3.203268 2.167531 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.367154683971 0.00000000 0.00000000 O 2 1 0 1.222721509185 121.88650567 0.00000000 C 2 1 3 1.471992776375 113.70707832 179.98567323 C 4 2 1 1.360244984826 124.05125004 359.42456780 C 5 4 2 1.457878963282 127.48910869 180.25294291 C 6 5 4 1.415388885727 119.20574409 179.90145507 C 7 6 5 1.397322281975 121.62130098 180.00961651 C 8 7 6 1.409516309365 119.91462470 0.00000000 O 9 8 7 1.356480026759 122.94362917 180.02558976 C 9 8 7 1.413351010649 119.40870649 0.00000000 C 11 9 8 1.391941054251 120.08834170 0.00000000 H 1 2 3 0.980588970633 104.50483256 359.91932966 H 4 2 1 1.100173005583 113.42787666 179.69411571 H 5 4 2 1.103199913140 116.87720100 0.25022160 H 7 6 5 1.101246632935 118.99902288 0.00000000 H 8 7 6 1.102582641742 120.25908036 180.01741521 H 10 9 8 0.975745211891 108.71476927 359.82528623 H 11 9 8 1.099514901574 118.54515471 179.97417740 H 12 11 9 1.099972333233 118.84411141 179.98277091 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.583547935413 0.00000000 0.00000000 O 2 1 0 2.310608790414 121.88650567 0.00000000 C 2 1 3 2.781663218458 113.70707832 179.98567323 C 4 2 1 2.570490496361 124.05125004 359.42456780 C 5 4 2 2.754991977008 127.48910869 180.25294291 C 6 5 4 2.674697367021 119.20574409 179.90145507 C 7 6 5 2.640556433759 121.62130098 180.00961651 C 8 7 6 2.663599805996 119.91462470 0.00000000 O 9 8 7 2.563375756708 122.94362917 180.02558976 C 9 8 7 2.670846341227 119.40870649 0.00000000 C 11 9 8 2.630387387096 120.08834170 0.00000000 H 1 2 3 1.853044604441 104.50483256 359.91932966 H 4 2 1 2.079025680485 113.42787666 179.69411571 H 5 4 2 2.084745706801 116.87720100 0.25022160 H 7 6 5 2.081054542151 118.99902288 0.00000000 H 8 7 6 2.083579232908 120.25908036 180.01741521 H 10 9 8 1.843891226960 108.71476927 359.82528623 H 11 9 8 2.077782044140 118.54515471 179.97417740 H 12 11 9 2.078646464701 118.84411141 179.98277091 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 208 Number of shells ... 96 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4656 Shell pairs after pre-screening ... 3817 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9839 la=0 lb=0: 1142 shell pairs la=1 lb=0: 1391 shell pairs la=1 lb=1: 444 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 300 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.60 MB left = 4087.40 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.326694172635 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.820e-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 ... 98115 Total number of batches ... 1543 Average number of points per batch ... 63 Average number of grid points per atom ... 4906 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 11.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -572.3709299792109277 0.00e+00 2.54e-04 2.99e-03 2.10e-04 0.2 *** Restarting incremental Fock matrix formation *** 2 -572.3709678351204957 -3.79e-05 9.32e-05 7.97e-04 2.05e-04 0.2 3 -572.3709703769960697 -2.54e-06 5.56e-05 4.86e-04 1.05e-04 0.1 4 -572.3709694389816605 9.38e-07 4.26e-05 4.13e-04 2.27e-04 0.1 5 -572.3709706239679917 -1.18e-06 1.85e-05 2.01e-04 3.06e-05 0.1 6 -572.3709705480158618 7.60e-08 1.30e-05 1.28e-04 8.55e-05 0.1 7 -572.3709706443556797 -9.63e-08 8.24e-06 6.58e-05 1.49e-05 0.1 8 -572.3709706219227655 2.24e-08 5.72e-06 4.20e-05 3.18e-05 0.1 9 -572.3709706506480188 -2.87e-08 2.00e-06 1.89e-05 4.16e-06 0.1 10 -572.3709706458504343 4.80e-09 1.31e-06 1.28e-05 6.97e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -572.37097064929037 Eh -15575.00593 eV Components: Nuclear Repulsion : 613.32669417263526 Eh 16689.46782 eV Electronic Energy : -1185.69766482192563 Eh -32264.47375 eV One Electron Energy: -1995.29543256591228 Eh -54294.74901 eV Two Electron Energy: 809.59776774398665 Eh 22030.27526 eV Virial components: Potential Energy : -1139.43901846556764 Eh -31005.71199 eV Kinetic Energy : 567.06804781627727 Eh 15430.70606 eV Virial Ratio : 2.00935147528314 DFT components: N(Alpha) : 43.000008468695 electrons N(Beta) : 43.000008468695 electrons N(Total) : 86.000016937390 electrons E(X) : -73.860695901390 Eh E(C) : -2.893121466858 Eh E(XC) : -76.753817368248 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.7976e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2771e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3067e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7719e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.9657e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1240e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021069188 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.392039837068 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000221119 -0.000130856 -0.000096309 2 C : -0.000280895 0.000026058 0.000009766 3 O : -0.000223882 0.000119077 0.000075855 4 C : -0.000290628 0.000102255 0.000060070 5 C : -0.000180753 -0.000085255 -0.000063940 6 C : -0.000012097 -0.000046659 -0.000032286 7 C : 0.000034233 -0.000287159 -0.000192960 8 C : 0.000232116 -0.000213898 -0.000137325 9 C : 0.000288212 0.000015586 0.000019312 10 O : 0.000389751 0.000014058 0.000021394 11 C : 0.000210415 0.000237180 0.000166500 12 C : 0.000044835 0.000240904 0.000163762 13 H : -0.000054791 -0.000008132 -0.000007012 14 H : -0.000077684 0.000069802 0.000044942 15 H : -0.000063657 -0.000058400 -0.000041673 16 H : 0.000000417 -0.000115544 -0.000077988 17 H : 0.000064359 -0.000088392 -0.000057721 18 H : 0.000077347 0.000005305 0.000005958 19 H : 0.000055548 0.000090896 0.000063081 20 H : 0.000008273 0.000113173 0.000076578 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 ... 0.0010778388 RMS gradient ... 0.0001391484 MAX gradient ... 0.0003897511 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000016429 -0.000057506 -0.000095766 2 C : 0.000052073 0.000131919 0.000218383 3 O : -0.000002069 -0.000046257 -0.000014796 4 C : 0.000030442 -0.000149125 -0.000259330 5 C : -0.000109135 0.000103831 0.000155023 6 C : 0.000060067 0.000020324 0.000047458 7 C : 0.000104430 -0.000018400 -0.000016053 8 C : -0.000057003 0.000011328 0.000003078 9 C : -0.000128993 0.000037578 0.000039346 10 O : 0.000098276 0.000064864 -0.000013639 11 C : 0.000082552 -0.000095020 -0.000067371 12 C : -0.000066506 -0.000014731 -0.000020407 13 H : -0.000009789 0.000016142 0.000017617 14 H : -0.000006428 0.000007858 -0.000009659 15 H : 0.000002775 0.000019757 -0.000027912 16 H : -0.000047183 0.000019780 0.000020854 17 H : 0.000028594 0.000020350 0.000009496 18 H : -0.000047233 -0.000042885 0.000006814 19 H : 0.000000174 -0.000004118 0.000014211 20 H : -0.000001473 -0.000025689 -0.000007348 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000295659 0.0000769101 -0.0000226753 Norm of the Cartesian gradient ... 0.0005583678 RMS gradient ... 0.0000720850 MAX gradient ... 0.0002593296 ------- TIMINGS ------- Total SCF gradient time .... 0.988 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.048 sec ( 4.8%) RI-J Coulomb gradient .... 0.230 sec ( 23.3%) XC gradient .... 0.659 sec ( 66.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.392039837 Eh Current gradient norm .... 0.000558368 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 .... 0.999941053 Lowest eigenvalues of augmented Hessian: -0.000001515 0.009001414 0.015553491 0.016247133 0.023574251 Length of the computed step .... 0.010858423 The final length of the internal step .... 0.010858423 Converting the step to Cartesian space: Initial RMS(Int)= 0.0011509905 Transforming coordinates: Iter 0: RMS(Cart)= 0.0019254889 RMS(Int)= 1.9977852993 done Storing new coordinates .... done The predicted energy change is .... -0.000000758 Previously predicted energy change .... -0.000003295 Actually observed energy change .... -0.000004326 Ratio of predicted to observed change .... 1.313103011 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000043260 0.0000050000 YES RMS gradient 0.0000380924 0.0001000000 YES MAX gradient 0.0001722602 0.0003000000 YES RMS step 0.0011509905 0.0020000000 YES MAX step 0.0052328620 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.03 Max(Dihed) 0.30 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3672 0.000076 -0.0002 1.3670 2. B(O 2,C 1) 1.2227 -0.000032 0.0000 1.2228 3. B(C 3,C 1) 1.4720 -0.000076 0.0001 1.4721 4. B(C 4,C 3) 1.3602 -0.000172 0.0002 1.3605 5. B(C 5,C 4) 1.4579 0.000025 -0.0000 1.4579 6. B(C 6,C 5) 1.4154 -0.000005 0.0000 1.4154 7. B(C 7,C 6) 1.3973 -0.000049 0.0001 1.3974 8. B(C 8,C 7) 1.4095 -0.000033 0.0001 1.4096 9. B(O 9,C 8) 1.3565 0.000052 -0.0001 1.3563 10. B(C 10,C 8) 1.4134 -0.000110 0.0002 1.4135 11. B(C 11,C 10) 1.3919 0.000024 -0.0000 1.3919 12. B(C 11,C 5) 1.4195 -0.000077 0.0001 1.4196 13. B(H 12,O 0) 0.9806 0.000009 -0.0000 0.9806 14. B(H 13,C 3) 1.1002 -0.000001 -0.0000 1.1002 15. B(H 14,C 4) 1.1032 -0.000001 0.0000 1.1032 16. B(H 15,C 6) 1.1012 -0.000006 0.0000 1.1013 17. B(H 16,C 7) 1.1026 -0.000002 0.0000 1.1026 18. B(H 17,O 9) 0.9757 0.000007 -0.0000 0.9757 19. B(H 18,C 10) 1.0995 0.000005 -0.0000 1.0995 20. B(H 19,C 11) 1.1000 -0.000020 0.0001 1.1000 21. A(C 1,O 0,H 12) 104.50 -0.000042 0.00 104.51 22. A(O 2,C 1,C 3) 124.41 0.000060 -0.02 124.39 23. A(O 0,C 1,O 2) 121.89 -0.000020 0.00 121.89 24. A(O 0,C 1,C 3) 113.71 -0.000040 0.01 113.72 25. A(C 4,C 3,H 13) 122.52 -0.000042 0.01 122.53 26. A(C 1,C 3,H 13) 113.43 -0.000056 0.02 113.44 27. A(C 1,C 3,C 4) 124.05 0.000098 -0.03 124.02 28. A(C 5,C 4,H 14) 115.63 -0.000007 0.00 115.64 29. A(C 3,C 4,H 14) 116.88 -0.000003 0.00 116.88 30. A(C 3,C 4,C 5) 127.49 0.000010 -0.00 127.48 31. A(C 6,C 5,C 11) 117.46 0.000008 -0.00 117.46 32. A(C 4,C 5,C 11) 123.34 -0.000012 0.00 123.34 33. A(C 4,C 5,C 6) 119.21 0.000004 0.00 119.21 34. A(C 5,C 6,C 7) 121.62 -0.000010 0.00 121.62 35. A(C 7,C 6,H 15) 119.38 0.000062 -0.02 119.36 36. A(C 5,C 6,H 15) 119.00 -0.000051 0.01 119.01 37. A(C 8,C 7,H 16) 119.83 -0.000038 0.01 119.84 38. A(C 6,C 7,H 16) 120.26 0.000039 -0.01 120.25 39. A(C 6,C 7,C 8) 119.91 -0.000001 0.00 119.91 40. A(O 9,C 8,C 10) 117.65 0.000033 -0.01 117.64 41. A(C 7,C 8,C 10) 119.41 0.000013 -0.00 119.41 42. A(C 7,C 8,O 9) 122.94 -0.000046 0.01 122.96 43. A(C 8,O 9,H 17) 108.71 -0.000102 0.03 108.75 44. A(C 8,C 10,C 11) 120.09 0.000005 -0.00 120.09 45. A(C 11,C 10,H 18) 121.37 -0.000005 0.00 121.37 46. A(C 8,C 10,H 18) 118.55 -0.000000 -0.00 118.54 47. A(C 5,C 11,C 10) 121.51 -0.000015 0.00 121.51 48. A(C 10,C 11,H 19) 118.84 0.000024 -0.01 118.84 49. A(C 5,C 11,H 19) 119.65 -0.000009 0.00 119.65 50. D(C 3,C 1,O 0,H 12) 179.91 0.000006 -0.01 179.90 51. D(O 2,C 1,O 0,H 12) -0.08 -0.000016 -0.02 -0.10 52. D(H 13,C 3,C 1,O 2) -0.32 0.000003 0.16 -0.16 53. D(C 4,C 3,C 1,O 0) -0.58 -0.000065 0.29 -0.29 54. D(C 4,C 3,C 1,O 2) 179.41 -0.000042 0.30 179.71 55. D(H 13,C 3,C 1,O 0) 179.69 -0.000020 0.15 179.84 56. D(C 5,C 4,C 3,C 1) -179.75 0.000052 -0.13 -179.87 57. D(H 14,C 4,C 3,H 13) 179.96 0.000005 0.02 179.97 58. D(H 14,C 4,C 3,C 1) 0.25 0.000054 -0.13 0.12 59. D(C 5,C 4,C 3,H 13) -0.04 0.000003 0.02 -0.02 60. D(C 11,C 5,C 4,H 14) 179.92 -0.000002 0.01 179.94 61. D(C 6,C 5,C 4,H 14) -0.10 -0.000003 0.02 -0.08 62. D(C 6,C 5,C 4,C 3) 179.90 -0.000001 0.01 179.91 63. D(C 11,C 5,C 4,C 3) -0.08 -0.000000 0.01 -0.08 64. D(C 7,C 6,C 5,C 4) -179.99 -0.000003 0.01 -179.98 65. D(H 15,C 6,C 5,C 11) 179.98 -0.000005 0.02 180.00 66. D(H 15,C 6,C 5,C 4) -0.00 -0.000005 0.01 0.01 67. D(C 7,C 6,C 5,C 11) -0.01 -0.000003 0.02 0.01 68. D(H 16,C 7,C 6,H 15) 0.03 0.000004 -0.02 0.01 69. D(H 16,C 7,C 6,C 5) -179.98 0.000003 -0.02 -180.00 70. D(C 8,C 7,C 6,H 15) -179.99 0.000001 -0.01 -180.00 71. D(C 8,C 7,C 6,C 5) -0.00 -0.000000 -0.01 -0.01 72. D(C 10,C 8,C 7,H 16) 179.99 0.000001 0.00 179.99 73. D(C 10,C 8,C 7,C 6) 0.01 0.000004 -0.01 -0.00 74. D(O 9,C 8,C 7,H 16) 0.00 0.000001 -0.01 -0.01 75. D(O 9,C 8,C 7,C 6) -179.97 0.000005 -0.03 -180.00 76. D(H 17,O 9,C 8,C 10) 179.84 -0.000027 0.23 180.07 77. D(H 17,O 9,C 8,C 7) -0.17 -0.000028 0.25 0.07 78. D(H 18,C 10,C 8,C 7) 179.97 -0.000008 0.04 180.01 79. D(C 11,C 10,C 8,O 9) 179.98 -0.000004 0.03 180.01 80. D(C 11,C 10,C 8,C 7) -0.01 -0.000003 0.02 0.01 81. D(H 18,C 10,C 8,O 9) -0.04 -0.000009 0.05 0.01 82. D(H 19,C 11,C 10,H 18) 0.00 0.000002 -0.01 -0.01 83. D(C 5,C 11,C 10,H 18) -179.98 0.000005 -0.03 -180.01 84. D(C 5,C 11,C 10,C 8) -0.00 -0.000000 -0.01 -0.01 85. D(H 19,C 11,C 5,C 6) -179.98 0.000006 -0.03 -180.00 86. D(H 19,C 11,C 5,C 4) 0.01 0.000006 -0.02 -0.01 87. D(H 19,C 11,C 10,C 8) 179.98 -0.000003 0.01 179.99 88. D(C 10,C 11,C 5,C 6) 0.01 0.000004 -0.01 -0.00 89. D(C 10,C 11,C 5,C 4) 179.99 0.000003 -0.01 179.98 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.904 %) Internal coordinates : 0.000 s ( 0.861 %) B/P matrices and projection : 0.001 s (36.661 %) Hessian update/contruction : 0.000 s (12.134 %) Making the step : 0.001 s (29.776 %) Converting the step to Cartesian: 0.000 s ( 2.539 %) Storing new data : 0.000 s ( 1.334 %) Checking convergence : 0.000 s ( 1.248 %) Final printing : 0.000 s (14.544 %) Total time : 0.002 s Time for energy+gradient : 5.945 s Time for complete geometry iter : 6.520 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.029057 -0.729474 -0.617421 C -3.718372 0.366023 0.138890 O -4.582329 1.091283 0.610836 C -2.271701 0.571063 0.317875 C -1.316810 -0.244119 -0.206066 C 0.129383 -0.114798 -0.075165 C 0.967371 -1.071563 -0.696256 C 2.359638 -0.996549 -0.603078 C 2.960102 0.051571 0.123401 O 4.303664 0.183787 0.253818 C 2.142126 1.018216 0.751521 C 0.756570 0.931505 0.650862 H -5.009138 -0.737471 -0.647214 H -2.026749 1.455357 0.924818 H -1.667200 -1.105257 -0.799976 H 0.507851 -1.894279 -1.266142 H 2.990895 -1.754382 -1.095944 H 4.738661 -0.545372 -0.226946 H 2.625433 1.829733 1.314334 H 0.139664 1.694726 1.147849 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -7.613815 -1.378507 -1.166756 1 C 6.0000 0 12.011 -7.026704 0.691683 0.262464 2 O 8.0000 0 15.999 -8.659347 2.062226 1.154313 3 C 6.0000 0 12.011 -4.292892 1.079152 0.600696 4 C 6.0000 0 12.011 -2.488411 -0.461317 -0.389408 5 C 6.0000 0 12.011 0.244499 -0.216938 -0.142040 6 C 6.0000 0 12.011 1.828066 -2.024960 -1.315733 7 C 6.0000 0 12.011 4.459070 -1.883205 -1.139652 8 C 6.0000 0 12.011 5.593782 0.097456 0.233195 9 O 8.0000 0 15.999 8.132747 0.347308 0.479647 10 C 6.0000 0 12.011 4.048031 1.924149 1.420169 11 C 6.0000 0 12.011 1.429709 1.760290 1.229950 12 H 1.0000 0 1.008 -9.465899 -1.393619 -1.223057 13 H 1.0000 0 1.008 -3.830000 2.750227 1.747653 14 H 1.0000 0 1.008 -3.150552 -2.088634 -1.511735 15 H 1.0000 0 1.008 0.959699 -3.579669 -2.392662 16 H 1.0000 0 1.008 5.651972 -3.315302 -2.071033 17 H 1.0000 0 1.008 8.954772 -1.030603 -0.428866 18 H 1.0000 0 1.008 4.961349 3.457694 2.483731 19 H 1.0000 0 1.008 0.263926 3.202568 2.169120 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.366984209182 0.00000000 0.00000000 O 2 1 0 1.222766514073 121.89003785 0.00000000 C 2 1 3 1.472051112628 113.71930684 179.99663791 C 4 2 1 1.360459288863 124.02120296 359.71163080 C 5 4 2 1.457852786997 127.48420404 180.12633235 C 6 5 4 1.415406444895 119.20591168 179.91153336 C 7 6 5 1.397396698453 121.62302172 180.02337843 C 8 7 6 1.409568889325 119.91463825 0.00000000 O 9 8 7 1.356336873108 122.95768167 179.99679369 C 9 8 7 1.413513893822 119.40700734 0.00000000 C 11 9 8 1.391911288206 120.08626449 0.00000000 H 1 2 3 0.980565758884 104.50780209 359.89941766 H 4 2 1 1.100163238455 113.44374355 179.84066572 H 5 4 2 1.103205321434 116.87985747 0.11585867 H 7 6 5 1.101268634930 119.01393403 0.00000000 H 8 7 6 1.102593572572 120.24612404 179.99605424 H 10 9 8 0.975719919557 108.74745110 0.07422302 H 11 9 8 1.099501704004 118.54395017 180.01141138 H 12 11 9 1.100033902260 118.83908233 179.99150774 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.583225784748 0.00000000 0.00000000 O 2 1 0 2.310693837327 121.89003785 0.00000000 C 2 1 3 2.781773458001 113.71930684 179.99663791 C 4 2 1 2.570895472300 124.02120296 359.71163080 C 5 4 2 2.754942510997 127.48420404 180.12633235 C 6 5 4 2.674730549039 119.20591168 179.91153336 C 7 6 5 2.640697060522 121.62302172 180.02337843 C 8 7 6 2.663699167719 119.91463825 0.00000000 O 9 8 7 2.563105235514 122.95768167 179.99679369 C 9 8 7 2.671154145817 119.40700734 0.00000000 C 11 9 8 2.630331137422 120.08626449 0.00000000 H 1 2 3 1.853000740591 104.50780209 359.89941766 H 4 2 1 2.079007223287 113.44374355 179.84066572 H 5 4 2 2.084755926994 116.87985747 0.11585867 H 7 6 5 2.081096119895 119.01393403 0.00000000 H 8 7 6 2.083599889183 120.24612404 179.99605424 H 10 9 8 1.843843431375 108.74745110 0.07422302 H 11 9 8 2.077757104347 118.54395017 180.01141138 H 12 11 9 2.078762813300 118.83908233 179.99150774 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 208 Number of shells ... 96 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4656 Shell pairs after pre-screening ... 3817 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9840 la=0 lb=0: 1142 shell pairs la=1 lb=0: 1391 shell pairs la=1 lb=1: 444 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 300 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.61 MB left = 4087.39 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.319684245345 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.821e-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 ... 98118 Total number of batches ... 1543 Average number of points per batch ... 63 Average number of grid points per atom ... 4906 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 11.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -572.3709532210453972 0.00e+00 1.80e-04 1.47e-03 1.57e-04 0.2 *** Restarting incremental Fock matrix formation *** 2 -572.3709706680318732 -1.74e-05 6.34e-05 5.71e-04 1.49e-04 0.2 3 -572.3709718768178618 -1.21e-06 3.79e-05 4.45e-04 7.64e-05 0.1 4 -572.3709713464528477 5.30e-07 3.00e-05 3.68e-04 1.80e-04 0.1 5 -572.3709719751183229 -6.29e-07 1.11e-05 1.10e-04 1.93e-05 0.1 6 -572.3709719469208039 2.82e-08 7.64e-06 6.42e-05 4.11e-05 0.1 7 -572.3709719848344548 -3.79e-08 3.70e-06 3.10e-05 6.38e-06 0.1 8 -572.3709719762572377 8.58e-09 2.56e-06 2.20e-05 1.69e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -572.37097198560252 Eh -15575.00597 eV Components: Nuclear Repulsion : 613.31968424534546 Eh 16689.27707 eV Electronic Energy : -1185.69065623094821 Eh -32264.28304 eV One Electron Energy: -1995.28216469903714 Eh -54294.38797 eV Two Electron Energy: 809.59150846808905 Eh 22030.10493 eV Virial components: Potential Energy : -1139.43786452595145 Eh -31005.68059 eV Kinetic Energy : 567.06689254034893 Eh 15430.67463 eV Virial Ratio : 2.00935353397461 DFT components: N(Alpha) : 43.000008363748 electrons N(Beta) : 43.000008363748 electrons N(Total) : 86.000016727496 electrons E(X) : -73.860479321001 Eh E(C) : -2.893109602647 Eh E(XC) : -76.753588923647 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.5772e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2028e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.5608e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1251e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6890e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.6004e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021068731 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.392040716182 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000221092 -0.000131109 -0.000095976 2 C : -0.000280872 0.000026129 0.000009630 3 O : -0.000223881 0.000119456 0.000075241 4 C : -0.000290625 0.000102156 0.000060331 5 C : -0.000180779 -0.000085384 -0.000063687 6 C : -0.000012085 -0.000046688 -0.000032236 7 C : 0.000034228 -0.000287092 -0.000193107 8 C : 0.000232079 -0.000213867 -0.000137463 9 C : 0.000288219 0.000015578 0.000019290 10 O : 0.000389762 0.000014136 0.000021417 11 C : 0.000210427 0.000237153 0.000166552 12 C : 0.000044845 0.000240861 0.000163853 13 H : -0.000054806 -0.000008118 -0.000007043 14 H : -0.000077679 0.000069798 0.000044998 15 H : -0.000063671 -0.000058429 -0.000041607 16 H : 0.000000422 -0.000115495 -0.000078049 17 H : 0.000064335 -0.000088394 -0.000057756 18 H : 0.000077341 0.000005281 0.000005924 19 H : 0.000055551 0.000090880 0.000063082 20 H : 0.000008281 0.000113149 0.000076608 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 ... 0.0010778589 RMS gradient ... 0.0001391510 MAX gradient ... 0.0003897622 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000010058 0.000022315 -0.000051736 2 C : 0.000021964 -0.000023159 0.000074287 3 O : -0.000000768 0.000003360 -0.000012784 4 C : -0.000056956 0.000017690 -0.000045533 5 C : -0.000009153 -0.000026501 0.000017570 6 C : 0.000018091 0.000016815 0.000028094 7 C : 0.000046280 -0.000031857 -0.000022132 8 C : -0.000031050 -0.000018977 -0.000013091 9 C : 0.000021880 0.000025767 0.000010458 10 O : -0.000012761 -0.000010898 0.000014343 11 C : 0.000039977 0.000003379 0.000000670 12 C : -0.000014187 -0.000013457 -0.000009414 13 H : 0.000012273 0.000003726 0.000033421 14 H : -0.000004447 0.000011587 -0.000003438 15 H : 0.000004964 -0.000002359 -0.000018360 16 H : -0.000027279 0.000003881 -0.000000108 17 H : 0.000014468 -0.000001517 0.000001141 18 H : -0.000014844 0.000010726 -0.000010314 19 H : -0.000003316 0.000001074 -0.000002845 20 H : -0.000015194 0.000008404 0.000009771 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000318822 0.0000790198 -0.0000266827 Norm of the Cartesian gradient ... 0.0001752740 RMS gradient ... 0.0000226278 MAX gradient ... 0.0000742873 ------- TIMINGS ------- Total SCF gradient time .... 0.999 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.047 sec ( 4.7%) RI-J Coulomb gradient .... 0.233 sec ( 23.4%) XC gradient .... 0.674 sec ( 67.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 89 Current Energy .... -572.392040716 Eh Current gradient norm .... 0.000175274 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 .... 0.999992762 Lowest eigenvalues of augmented Hessian: -0.000000216 0.007797899 0.014925221 0.016252008 0.024169962 Length of the computed step .... 0.003804657 The final length of the internal step .... 0.003804657 Converting the step to Cartesian space: Initial RMS(Int)= 0.0004032928 Transforming coordinates: Iter 0: RMS(Cart)= 0.0006715554 RMS(Int)= 0.0004032608 done Storing new coordinates .... done The predicted energy change is .... -0.000000108 Previously predicted energy change .... -0.000000758 Actually observed energy change .... -0.000000879 Ratio of predicted to observed change .... 1.160244281 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000008791 0.0000050000 YES RMS gradient 0.0000140472 0.0001000000 YES MAX gradient 0.0000483908 0.0003000000 YES RMS step 0.0004032928 0.0020000000 YES MAX step 0.0021551323 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.01 Max(Dihed) 0.12 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) 1.3670 -0.000014 -0.0000 1.3670 2. B(O 2,C 1) 1.2228 -0.000003 0.0000 1.2228 3. B(C 3,C 1) 1.4721 -0.000048 0.0001 1.4721 4. B(C 4,C 3) 1.3605 0.000029 0.0000 1.3605 5. B(C 5,C 4) 1.4579 0.000022 -0.0000 1.4578 6. B(C 6,C 5) 1.4154 0.000028 -0.0000 1.4154 7. B(C 7,C 6) 1.3974 -0.000006 0.0000 1.3974 8. B(C 8,C 7) 1.4096 0.000033 -0.0000 1.4096 9. B(O 9,C 8) 1.3563 -0.000027 -0.0000 1.3563 10. B(C 10,C 8) 1.4135 -0.000008 0.0000 1.4135 11. B(C 11,C 10) 1.3919 0.000021 -0.0000 1.3919 12. B(C 11,C 5) 1.4196 -0.000005 0.0000 1.4196 13. B(H 12,O 0) 0.9806 -0.000013 0.0000 0.9806 14. B(H 13,C 3) 1.1002 0.000006 -0.0000 1.1002 15. B(H 14,C 4) 1.1032 0.000010 -0.0000 1.1032 16. B(H 15,C 6) 1.1013 0.000008 -0.0000 1.1013 17. B(H 16,C 7) 1.1026 0.000009 -0.0000 1.1026 18. B(H 17,O 9) 0.9757 -0.000010 -0.0000 0.9757 19. B(H 18,C 10) 1.0995 -0.000002 0.0000 1.0995 20. B(H 19,C 11) 1.1000 0.000019 -0.0000 1.1000 21. A(C 1,O 0,H 12) 104.51 -0.000038 0.01 104.52 22. A(O 2,C 1,C 3) 124.39 0.000011 -0.00 124.39 23. A(O 0,C 1,O 2) 121.89 0.000000 0.00 121.89 24. A(O 0,C 1,C 3) 113.72 -0.000011 0.00 113.72 25. A(C 4,C 3,H 13) 122.53 -0.000000 0.00 122.54 26. A(C 1,C 3,H 13) 113.44 -0.000014 0.01 113.45 27. A(C 1,C 3,C 4) 124.02 0.000014 -0.01 124.01 28. A(C 5,C 4,H 14) 115.64 -0.000005 0.00 115.64 29. A(C 3,C 4,H 14) 116.88 0.000013 -0.00 116.88 30. A(C 3,C 4,C 5) 127.48 -0.000007 0.00 127.48 31. A(C 6,C 5,C 11) 117.46 0.000015 -0.00 117.45 32. A(C 4,C 5,C 11) 123.34 -0.000009 0.00 123.34 33. A(C 4,C 5,C 6) 119.21 -0.000006 0.00 119.21 34. A(C 5,C 6,C 7) 121.62 -0.000013 0.00 121.63 35. A(C 7,C 6,H 15) 119.36 0.000033 -0.01 119.35 36. A(C 5,C 6,H 15) 119.01 -0.000021 0.01 119.02 37. A(C 8,C 7,H 16) 119.84 -0.000011 0.00 119.84 38. A(C 6,C 7,H 16) 120.25 0.000015 -0.00 120.24 39. A(C 6,C 7,C 8) 119.91 -0.000004 0.00 119.92 40. A(O 9,C 8,C 10) 117.64 -0.000005 -0.00 117.63 41. A(C 7,C 8,C 10) 119.41 0.000013 -0.00 119.40 42. A(C 7,C 8,O 9) 122.96 -0.000008 0.00 122.96 43. A(C 8,O 9,H 17) 108.75 -0.000022 0.01 108.76 44. A(C 8,C 10,C 11) 120.09 -0.000009 0.00 120.09 45. A(C 11,C 10,H 18) 121.37 0.000001 0.00 121.37 46. A(C 8,C 10,H 18) 118.54 0.000008 -0.00 118.54 47. A(C 5,C 11,C 10) 121.51 -0.000002 0.00 121.51 48. A(C 10,C 11,H 19) 118.84 0.000007 -0.00 118.84 49. A(C 5,C 11,H 19) 119.65 -0.000005 0.00 119.65 50. D(C 3,C 1,O 0,H 12) 179.90 -0.000012 0.04 179.94 51. D(O 2,C 1,O 0,H 12) -0.10 -0.000033 0.05 -0.05 52. D(H 13,C 3,C 1,O 2) -0.16 0.000005 0.06 -0.10 53. D(C 4,C 3,C 1,O 0) -0.29 -0.000032 0.12 -0.16 54. D(C 4,C 3,C 1,O 2) 179.71 -0.000011 0.11 179.82 55. D(H 13,C 3,C 1,O 0) 179.84 -0.000016 0.07 179.91 56. D(C 5,C 4,C 3,C 1) -179.87 0.000021 -0.05 -179.93 57. D(H 14,C 4,C 3,H 13) 179.98 0.000004 0.00 179.98 58. D(H 14,C 4,C 3,C 1) 0.12 0.000022 -0.06 0.06 59. D(C 5,C 4,C 3,H 13) -0.01 0.000004 0.01 -0.01 60. D(C 11,C 5,C 4,H 14) 179.94 0.000000 0.00 179.94 61. D(C 6,C 5,C 4,H 14) -0.08 0.000001 0.00 -0.08 62. D(C 6,C 5,C 4,C 3) 179.91 0.000002 -0.00 179.91 63. D(C 11,C 5,C 4,C 3) -0.08 0.000001 -0.00 -0.08 64. D(C 7,C 6,C 5,C 4) -179.98 -0.000000 0.00 -179.97 65. D(H 15,C 6,C 5,C 11) -180.00 -0.000000 0.00 -180.00 66. D(H 15,C 6,C 5,C 4) 0.01 -0.000001 0.00 0.02 67. D(C 7,C 6,C 5,C 11) 0.01 0.000000 0.00 0.01 68. D(H 16,C 7,C 6,H 15) 0.01 -0.000001 -0.00 0.01 69. D(H 16,C 7,C 6,C 5) 180.00 -0.000002 0.00 180.00 70. D(C 8,C 7,C 6,H 15) 180.00 -0.000000 -0.00 180.00 71. D(C 8,C 7,C 6,C 5) -0.01 -0.000001 0.00 -0.01 72. D(C 10,C 8,C 7,H 16) 179.99 0.000001 -0.00 179.99 73. D(C 10,C 8,C 7,C 6) -0.00 0.000000 -0.00 -0.00 74. D(O 9,C 8,C 7,H 16) -0.01 0.000000 -0.00 -0.01 75. D(O 9,C 8,C 7,C 6) 180.00 -0.000001 -0.00 179.99 76. D(H 17,O 9,C 8,C 10) -179.93 0.000011 0.01 -179.92 77. D(H 17,O 9,C 8,C 7) 0.07 0.000012 0.01 0.08 78. D(H 18,C 10,C 8,C 7) -179.99 0.000001 0.00 -179.98 79. D(C 11,C 10,C 8,O 9) -179.99 0.000002 0.00 -179.99 80. D(C 11,C 10,C 8,C 7) 0.01 0.000001 0.00 0.01 81. D(H 18,C 10,C 8,O 9) 0.01 0.000002 0.00 0.02 82. D(H 19,C 11,C 10,H 18) -0.01 -0.000002 0.00 -0.01 83. D(C 5,C 11,C 10,H 18) 179.99 -0.000001 -0.00 179.99 84. D(C 5,C 11,C 10,C 8) -0.01 -0.000001 0.00 -0.01 85. D(H 19,C 11,C 5,C 6) 180.00 0.000001 -0.01 179.99 86. D(H 19,C 11,C 5,C 4) -0.01 0.000001 -0.01 -0.02 87. D(H 19,C 11,C 10,C 8) 179.99 -0.000001 0.00 180.00 88. D(C 10,C 11,C 5,C 6) -0.00 0.000001 -0.00 -0.01 89. D(C 10,C 11,C 5,C 4) 179.98 0.000001 -0.00 179.98 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.076 %) Internal coordinates : 0.000 s ( 0.861 %) B/P matrices and projection : 0.001 s (35.542 %) Hessian update/contruction : 0.000 s (12.478 %) Making the step : 0.001 s (29.948 %) Converting the step to Cartesian: 0.000 s ( 2.840 %) Storing new data : 0.000 s ( 1.377 %) Checking convergence : 0.000 s ( 1.377 %) Final printing : 0.000 s (14.458 %) Total time : 0.002 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 10 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -4.029043 -0.730186 -0.616464 C -3.718406 0.366143 0.138622 O -4.582360 1.092368 0.609104 C -2.271726 0.570798 0.318475 C -1.316835 -0.244249 -0.205724 C 0.129340 -0.114854 -0.075006 C 0.967308 -1.071494 -0.696265 C 2.359603 -0.996461 -0.603228 C 2.960124 0.051564 0.123306 O 4.303683 0.183832 0.253670 C 2.142143 1.018152 0.751586 C 0.756603 0.931424 0.651039 H -5.009091 -0.737467 -0.647627 H -2.026800 1.455084 0.925423 H -1.667274 -1.105349 -0.799644 H 0.507896 -1.894202 -1.266241 H 2.990745 -1.754257 -1.096281 H 4.738834 -0.545140 -0.227237 H 2.625491 1.829652 1.314393 H 0.139767 1.694641 1.148098 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -7.613788 -1.379851 -1.164948 1 C 6.0000 0 12.011 -7.026770 0.691910 0.261957 2 O 8.0000 0 15.999 -8.659406 2.064277 1.151040 3 C 6.0000 0 12.011 -4.292941 1.078652 0.601830 4 C 6.0000 0 12.011 -2.488458 -0.461564 -0.388762 5 C 6.0000 0 12.011 0.244417 -0.217042 -0.141741 6 C 6.0000 0 12.011 1.827948 -2.024830 -1.315751 7 C 6.0000 0 12.011 4.459004 -1.883039 -1.139935 8 C 6.0000 0 12.011 5.593824 0.097442 0.233015 9 O 8.0000 0 15.999 8.132783 0.347392 0.479366 10 C 6.0000 0 12.011 4.048064 1.924029 1.420293 11 C 6.0000 0 12.011 1.429772 1.760137 1.230286 12 H 1.0000 0 1.008 -9.465810 -1.393612 -1.223838 13 H 1.0000 0 1.008 -3.830098 2.749711 1.748796 14 H 1.0000 0 1.008 -3.150691 -2.088807 -1.511108 15 H 1.0000 0 1.008 0.959784 -3.579524 -2.392849 16 H 1.0000 0 1.008 5.651689 -3.315065 -2.071671 17 H 1.0000 0 1.008 8.955098 -1.030165 -0.429415 18 H 1.0000 0 1.008 4.961458 3.457540 2.483842 19 H 1.0000 0 1.008 0.264122 3.202407 2.169591 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.366962186973 0.00000000 0.00000000 O 2 1 0 1.222772770004 121.89127223 0.00000000 C 2 1 3 1.472111948536 113.72233200 179.98784628 C 4 2 1 1.360479128908 124.01379991 359.83456701 C 5 4 2 1.457824809242 127.48445688 180.07400745 C 6 5 4 1.415385192209 119.20678193 179.90741973 C 7 6 5 1.397415951226 121.62507868 180.02639399 C 8 7 6 1.409550643169 119.91503784 0.00000000 O 9 8 7 1.356333315570 122.96131086 179.99470209 C 9 8 7 1.413549462242 119.40495610 0.00000000 C 11 9 8 1.391888716076 120.08720166 0.00000000 H 1 2 3 0.980569856649 104.51515849 359.94999077 H 4 2 1 1.100153232121 113.44876915 179.90910926 H 5 4 2 1.103195788494 116.87821467 0.05924343 H 7 6 5 1.101263555973 119.02047367 0.00000000 H 8 7 6 1.102585817771 120.24150490 179.99677080 H 10 9 8 0.975718835307 108.75662301 0.08050445 H 11 9 8 1.099502930016 118.54262353 180.01561345 H 12 11 9 1.100024319501 118.83682215 179.99555116 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.583184168806 0.00000000 0.00000000 O 2 1 0 2.310705659324 121.89127223 0.00000000 C 2 1 3 2.781888421206 113.72233200 179.98784628 C 4 2 1 2.570932964551 124.01379991 359.83456701 C 5 4 2 2.754889640704 127.48445688 180.07400745 C 6 5 4 2.674690387282 119.20678193 179.90741973 C 7 6 5 2.640733442990 121.62507868 180.02639399 C 8 7 6 2.663664687482 119.91503784 0.00000000 O 9 8 7 2.563098512740 122.96131086 179.99470209 C 9 8 7 2.671221360389 119.40495610 0.00000000 C 11 9 8 2.630288482279 120.08720166 0.00000000 H 1 2 3 1.853008484244 104.51515849 359.94999077 H 4 2 1 2.078988314058 113.44876915 179.90910926 H 5 4 2 2.084737912349 116.87821467 0.05924343 H 7 6 5 2.081086522056 119.02047367 0.00000000 H 8 7 6 2.083585234732 120.24150490 179.99677080 H 10 9 8 1.843841382439 108.75662301 0.08050445 H 11 9 8 2.077759421174 118.54262353 180.01561345 H 12 11 9 2.078744704510 118.83682215 179.99555116 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2O basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 208 Number of shells ... 96 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 676 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4656 Shell pairs after pre-screening ... 3817 Total number of primitive shell pairs ... 17200 Primitive shell pairs kept ... 9840 la=0 lb=0: 1142 shell pairs la=1 lb=0: 1391 shell pairs la=1 lb=1: 444 shell pairs la=2 lb=0: 484 shell pairs la=2 lb=1: 300 shell pairs la=2 lb=2: 56 shell pairs Checking whether 4 symmetric matrices of dimension 208 fit in memory :Max Core in MB = 4096.00 MB in use = 8.61 MB left = 4087.39 MB needed = 0.66 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.317739072967 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.821e-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 ... 98119 Total number of batches ... 1543 Average number of points per batch ... 63 Average number of grid points per atom ... 4906 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 676 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 86 Basis Dimension Dim .... 208 Nuclear Repulsion ENuc .... 613.3177390730 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: 11.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -572.3709696636180979 0.00e+00 7.01e-05 6.25e-04 6.09e-05 0.2 *** Restarting incremental Fock matrix formation *** 2 -572.3709720480342185 -2.38e-06 2.37e-05 2.06e-04 5.87e-05 0.2 3 -572.3709722257117392 -1.78e-07 1.03e-05 9.37e-05 1.95e-05 0.1 4 -572.3709721761726996 4.95e-08 8.13e-06 8.85e-05 5.76e-05 0.1 5 -572.3709722367907489 -6.06e-08 3.20e-06 3.90e-05 6.74e-06 0.1 6 -572.3709722363007586 4.90e-10 2.14e-06 2.58e-05 1.07e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -572.37097223703017 Eh -15575.00597 eV Components: Nuclear Repulsion : 613.31773907296724 Eh 16689.22414 eV Electronic Energy : -1185.68871130999742 Eh -32264.23012 eV One Electron Energy: -1995.27859270931754 Eh -54294.29078 eV Two Electron Energy: 809.58988139932023 Eh 22030.06066 eV Virial components: Potential Energy : -1139.43775948432585 Eh -31005.67773 eV Kinetic Energy : 567.06678724729568 Eh 15430.67176 eV Virial Ratio : 2.00935372183492 DFT components: N(Alpha) : 43.000008352466 electrons N(Beta) : 43.000008352466 electrons N(Total) : 86.000016704932 electrons E(X) : -73.860466980117 Eh E(C) : -2.893107338837 Eh E(XC) : -76.753574318955 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.8999e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.5812e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1384e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.1238e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0659e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0323e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.809648 -511.8365 1 2.0000 -18.790997 -511.3290 2 2.0000 -18.731361 -509.7062 3 2.0000 -10.004767 -272.2436 4 2.0000 -9.976349 -271.4703 5 2.0000 -9.919923 -269.9348 6 2.0000 -9.919840 -269.9326 7 2.0000 -9.917548 -269.8702 8 2.0000 -9.917187 -269.8604 9 2.0000 -9.916928 -269.8533 10 2.0000 -9.912275 -269.7267 11 2.0000 -9.904928 -269.5268 12 2.0000 -0.986000 -26.8304 13 2.0000 -0.982580 -26.7374 14 2.0000 -0.896228 -24.3876 15 2.0000 -0.784706 -21.3529 16 2.0000 -0.723174 -19.6786 17 2.0000 -0.684974 -18.6391 18 2.0000 -0.668734 -18.1972 19 2.0000 -0.597583 -16.2611 20 2.0000 -0.569877 -15.5072 21 2.0000 -0.539266 -14.6742 22 2.0000 -0.518857 -14.1188 23 2.0000 -0.503447 -13.6995 24 2.0000 -0.453887 -12.3509 25 2.0000 -0.441038 -12.0012 26 2.0000 -0.415140 -11.2965 27 2.0000 -0.399865 -10.8809 28 2.0000 -0.397491 -10.8163 29 2.0000 -0.386789 -10.5251 30 2.0000 -0.385932 -10.5017 31 2.0000 -0.380751 -10.3608 32 2.0000 -0.365109 -9.9351 33 2.0000 -0.342799 -9.3280 34 2.0000 -0.329930 -8.9778 35 2.0000 -0.327993 -8.9251 36 2.0000 -0.326062 -8.8726 37 2.0000 -0.304072 -8.2742 38 2.0000 -0.265332 -7.2201 39 2.0000 -0.258671 -7.0388 40 2.0000 -0.244501 -6.6532 41 2.0000 -0.216970 -5.9040 42 2.0000 -0.199750 -5.4355 43 0.0000 -0.092555 -2.5186 44 0.0000 -0.053502 -1.4559 45 0.0000 -0.012322 -0.3353 46 0.0000 0.008703 0.2368 47 0.0000 0.034932 0.9505 48 0.0000 0.042271 1.1503 49 0.0000 0.051031 1.3886 50 0.0000 0.052247 1.4217 51 0.0000 0.089977 2.4484 52 0.0000 0.092188 2.5086 53 0.0000 0.110451 3.0055 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.166777 1 C : 0.115903 2 O : -0.201088 3 C : -0.080190 4 C : 0.034015 5 C : 0.077379 6 C : -0.032847 7 C : -0.041373 8 C : 0.122890 9 O : -0.147187 10 C : -0.012631 11 C : -0.011689 12 H : 0.170106 13 H : 0.016262 14 H : 0.009357 15 H : -0.005854 16 H : -0.020240 17 H : 0.179277 18 H : -0.001996 19 H : -0.003316 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.693615 s : 3.693615 pz : 1.652767 p : 4.460498 px : 1.278867 py : 1.528863 dz2 : 0.002386 d : 0.012664 dxz : 0.000766 dyz : 0.003291 dx2y2 : 0.004835 dxy : 0.001386 1 C s : 3.029532 s : 3.029532 pz : 0.869130 p : 2.728197 px : 0.994587 py : 0.864480 dz2 : 0.018670 d : 0.126368 dxz : 0.018740 dyz : 0.023681 dx2y2 : 0.040228 dxy : 0.025049 2 O s : 3.733365 s : 3.733365 pz : 1.441716 p : 4.450666 px : 1.528753 py : 1.480196 dz2 : 0.002531 d : 0.017058 dxz : 0.003584 dyz : 0.002518 dx2y2 : 0.003497 dxy : 0.004927 3 C s : 3.245615 s : 3.245615 pz : 0.990798 p : 2.807421 px : 0.886523 py : 0.930100 dz2 : 0.003315 d : 0.027154 dxz : 0.004632 dyz : 0.003916 dx2y2 : 0.009462 dxy : 0.005830 4 C s : 3.227177 s : 3.227177 pz : 0.911900 p : 2.706897 px : 0.900364 py : 0.894634 dz2 : 0.003198 d : 0.031911 dxz : 0.007694 dyz : 0.003587 dx2y2 : 0.009005 dxy : 0.008428 5 C s : 3.027588 s : 3.027588 pz : 0.992466 p : 2.856264 px : 0.899048 py : 0.964750 dz2 : 0.005381 d : 0.038769 dxz : 0.007822 dyz : 0.005122 dx2y2 : 0.010111 dxy : 0.010332 6 C s : 3.246538 s : 3.246538 pz : 0.936378 p : 2.754565 px : 0.916073 py : 0.902113 dz2 : 0.003157 d : 0.031744 dxz : 0.007771 dyz : 0.003633 dx2y2 : 0.008053 dxy : 0.009130 7 C s : 3.205435 s : 3.205435 pz : 0.999895 p : 2.806501 px : 0.895942 py : 0.910663 dz2 : 0.003439 d : 0.029437 dxz : 0.006752 dyz : 0.003571 dx2y2 : 0.006407 dxy : 0.009269 8 C s : 2.982437 s : 2.982437 pz : 0.989378 p : 2.821590 px : 0.816015 py : 1.016197 dz2 : 0.009100 d : 0.073084 dxz : 0.018169 dyz : 0.005470 dx2y2 : 0.020894 dxy : 0.019451 9 O s : 3.680918 s : 3.680918 pz : 1.671691 p : 4.452567 px : 1.254277 py : 1.526600 dz2 : 0.001515 d : 0.013701 dxz : 0.002785 dyz : 0.002414 dx2y2 : 0.003770 dxy : 0.003218 10 C s : 3.241780 s : 3.241780 pz : 0.965789 p : 2.741636 px : 0.878521 py : 0.897326 dz2 : 0.003034 d : 0.029215 dxz : 0.007154 dyz : 0.003222 dx2y2 : 0.006332 dxy : 0.009473 11 C s : 3.232003 s : 3.232003 pz : 0.943797 p : 2.748082 px : 0.886296 py : 0.917989 dz2 : 0.003622 d : 0.031604 dxz : 0.007372 dyz : 0.003675 dx2y2 : 0.007473 dxy : 0.009462 12 H s : 0.763996 s : 0.763996 pz : 0.015375 p : 0.065899 px : 0.036303 py : 0.014220 13 H s : 0.961070 s : 0.961070 pz : 0.007707 p : 0.022668 px : 0.004077 py : 0.010885 14 H s : 0.967827 s : 0.967827 pz : 0.007155 p : 0.022815 px : 0.005347 py : 0.010313 15 H s : 0.983316 s : 0.983316 pz : 0.007276 p : 0.022539 px : 0.005410 py : 0.009852 16 H s : 0.997550 s : 0.997550 pz : 0.007015 p : 0.022691 px : 0.006501 py : 0.009174 17 H s : 0.752318 s : 0.752318 pz : 0.021935 p : 0.068405 px : 0.019044 py : 0.027427 18 H s : 0.979395 s : 0.979395 pz : 0.007296 p : 0.022601 px : 0.005555 py : 0.009750 19 H s : 0.980688 s : 0.980688 pz : 0.006528 p : 0.022628 px : 0.007088 py : 0.009012 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.044812 1 C : 0.043797 2 O : -0.175157 3 C : -0.080791 4 C : 0.014742 5 C : -0.055335 6 C : -0.003738 7 C : -0.083401 8 C : 0.042949 9 O : -0.019300 10 C : -0.048641 11 C : 0.002319 12 H : 0.090911 13 H : 0.037256 14 H : 0.037505 15 H : 0.035214 16 H : 0.030747 17 H : 0.099084 18 H : 0.040242 19 H : 0.036411 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.449197 s : 3.449197 pz : 1.646694 p : 4.570050 px : 1.365303 py : 1.558053 dz2 : 0.004203 d : 0.025565 dxz : 0.001193 dyz : 0.006838 dx2y2 : 0.010879 dxy : 0.002453 1 C s : 2.851132 s : 2.851132 pz : 0.878012 p : 2.824732 px : 1.040703 py : 0.906017 dz2 : 0.038222 d : 0.280339 dxz : 0.038349 dyz : 0.054653 dx2y2 : 0.093971 dxy : 0.055144 2 O s : 3.557484 s : 3.557484 pz : 1.461633 p : 4.587715 px : 1.595064 py : 1.531018 dz2 : 0.003847 d : 0.029958 dxz : 0.006130 dyz : 0.004647 dx2y2 : 0.005316 dxy : 0.010017 3 C s : 2.888715 s : 2.888715 pz : 1.032219 p : 3.112337 px : 1.031024 py : 1.049094 dz2 : 0.008368 d : 0.079740 dxz : 0.012911 dyz : 0.010839 dx2y2 : 0.028692 dxy : 0.018931 4 C s : 2.876925 s : 2.876925 pz : 0.959661 p : 3.020757 px : 1.041235 py : 1.019862 dz2 : 0.008122 d : 0.087576 dxz : 0.018706 dyz : 0.009791 dx2y2 : 0.027150 dxy : 0.023806 5 C s : 2.849506 s : 2.849506 pz : 1.020923 p : 3.100731 px : 1.034424 py : 1.045385 dz2 : 0.012376 d : 0.105098 dxz : 0.019564 dyz : 0.014419 dx2y2 : 0.029081 dxy : 0.029657 6 C s : 2.870789 s : 2.870789 pz : 0.981189 p : 3.046435 px : 1.052002 py : 1.013244 dz2 : 0.007607 d : 0.086514 dxz : 0.019457 dyz : 0.009359 dx2y2 : 0.024213 dxy : 0.025878 7 C s : 2.870331 s : 2.870331 pz : 1.038666 p : 3.129498 px : 1.059679 py : 1.031153 dz2 : 0.008187 d : 0.083572 dxz : 0.017626 dyz : 0.009943 dx2y2 : 0.021019 dxy : 0.026798 8 C s : 2.848981 s : 2.848981 pz : 0.999289 p : 2.939837 px : 0.884601 py : 1.055947 dz2 : 0.019126 d : 0.168233 dxz : 0.039582 dyz : 0.014244 dx2y2 : 0.048746 dxy : 0.046536 9 O s : 3.425134 s : 3.425134 pz : 1.675810 p : 4.567239 px : 1.316040 py : 1.575388 dz2 : 0.002366 d : 0.026927 dxz : 0.005213 dyz : 0.004452 dx2y2 : 0.008173 dxy : 0.006723 10 C s : 2.870669 s : 2.870669 pz : 1.015624 p : 3.095641 px : 1.055777 py : 1.024239 dz2 : 0.007233 d : 0.082331 dxz : 0.018347 dyz : 0.008859 dx2y2 : 0.020672 dxy : 0.027220 11 C s : 2.867979 s : 2.867979 pz : 0.978192 p : 3.043759 px : 1.052096 py : 1.013471 dz2 : 0.008466 d : 0.085942 dxz : 0.018553 dyz : 0.009782 dx2y2 : 0.022567 dxy : 0.026575 12 H s : 0.738001 s : 0.738001 pz : 0.039726 p : 0.171088 px : 0.095638 py : 0.035724 13 H s : 0.894052 s : 0.894052 pz : 0.023570 p : 0.068692 px : 0.012143 py : 0.032978 14 H s : 0.894541 s : 0.894541 pz : 0.021357 p : 0.067955 px : 0.015408 py : 0.031189 15 H s : 0.898032 s : 0.898032 pz : 0.021321 p : 0.066754 px : 0.016012 py : 0.029421 16 H s : 0.901616 s : 0.901616 pz : 0.020683 p : 0.067637 px : 0.019644 py : 0.027311 17 H s : 0.729468 s : 0.729468 pz : 0.057660 p : 0.171448 px : 0.040610 py : 0.073178 18 H s : 0.891591 s : 0.891591 pz : 0.022030 p : 0.068167 px : 0.016469 py : 0.029667 19 H s : 0.896298 s : 0.896298 pz : 0.019124 p : 0.067291 px : 0.021159 py : 0.027008 ***************************** * 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 8.1668 8.0000 -0.1668 2.2736 2.2736 -0.0000 1 C 5.8841 6.0000 0.1159 4.3771 4.3771 -0.0000 2 O 8.2011 8.0000 -0.2011 2.3003 2.3003 0.0000 3 C 6.0802 6.0000 -0.0802 3.7330 3.7330 -0.0000 4 C 5.9660 6.0000 0.0340 3.7863 3.7863 -0.0000 5 C 5.9226 6.0000 0.0774 3.8164 3.8164 -0.0000 6 C 6.0328 6.0000 -0.0328 3.8433 3.8433 -0.0000 7 C 6.0414 6.0000 -0.0414 3.7671 3.7671 -0.0000 8 C 5.8771 6.0000 0.1229 3.9997 3.9997 -0.0000 9 O 8.1472 8.0000 -0.1472 2.3113 2.3113 0.0000 10 C 6.0126 6.0000 -0.0126 3.8238 3.8238 -0.0000 11 C 6.0117 6.0000 -0.0117 3.8274 3.8274 -0.0000 12 H 0.8299 1.0000 0.1701 1.0461 1.0461 0.0000 13 H 0.9837 1.0000 0.0163 1.0100 1.0100 0.0000 14 H 0.9906 1.0000 0.0094 1.0152 1.0152 -0.0000 15 H 1.0059 1.0000 -0.0059 0.9873 0.9873 -0.0000 16 H 1.0202 1.0000 -0.0202 0.9896 0.9896 -0.0000 17 H 0.8207 1.0000 0.1793 1.0109 1.0109 0.0000 18 H 1.0020 1.0000 -0.0020 0.9940 0.9940 -0.0000 19 H 1.0033 1.0000 -0.0033 0.9895 0.9895 -0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.2244 B( 0-O , 12-H ) : 0.9432 B( 1-C , 2-O ) : 2.0522 B( 1-C , 3-C ) : 1.0333 B( 3-C , 4-C ) : 1.6448 B( 3-C , 13-H ) : 0.9546 B( 4-C , 5-C ) : 1.1108 B( 4-C , 14-H ) : 0.9532 B( 5-C , 6-C ) : 1.3186 B( 5-C , 11-C ) : 1.3013 B( 6-C , 7-C ) : 1.3797 B( 6-C , 15-H ) : 0.9745 B( 7-C , 8-C ) : 1.2974 B( 7-C , 16-H ) : 0.9678 B( 8-C , 9-O ) : 1.2284 B( 8-C , 10-C ) : 1.3051 B( 9-O , 17-H ) : 0.9579 B( 10-C , 11-C ) : 1.4250 B( 10-C , 18-H ) : 0.9772 B( 11-C , 19-H ) : 0.9704 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.575 sec Sum of individual times .... 1.421 sec ( 90.2%) SCF preparation .... 0.463 sec ( 29.4%) Fock matrix formation .... 0.825 sec ( 52.4%) Startup .... 0.003 sec ( 0.4% of F) Split-RI-J .... 0.345 sec ( 41.8% of F) XC integration .... 0.569 sec ( 68.9% of F) Basis function eval. .... 0.174 sec ( 30.7% of XC) Density eval. .... 0.108 sec ( 19.0% of XC) XC-Functional eval. .... 0.029 sec ( 5.0% of XC) XC-Potential eval. .... 0.120 sec ( 21.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.013 sec ( 0.8%) Total Energy calculation .... 0.006 sec ( 0.4%) Population analysis .... 0.038 sec ( 2.4%) Orbital Transformation .... 0.010 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.012 sec ( 0.8%) SOSCF solution .... 0.055 sec ( 3.5%) Finished LeanSCF after 1.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.021068643 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -572.392040879698 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 20 Number of basis functions ... 208 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.489023 0.158952 0.093525 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -572.3709722370301733 Eh Basis : AO X Y Z Electronic contribution: -2.592060626 0.693076474 0.394184288 Nuclear contribution : 4.047423564 -1.618652946 -0.978991462 ----------------------------------------- Total Dipole Moment : 1.455362938 -0.925576472 -0.584807175 ----------------------------------------- Magnitude (a.u.) : 1.821200845 Magnitude (Debye) : 4.629124665 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.118624 0.011638 0.010599 Rotational constants in MHz : 3556.260903 348.908716 317.735555 Dipole components along the rotational axes: x,y,z [a.u.] : 1.486094 -1.052756 -0.000616 x,y,z [Debye]: 3.777352 -2.675894 -0.001565 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 9.9 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. Extension and evaluation of the D4 London-dispersion model for periodic systems Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 doi.org/10.1039/D0CP00502A 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 doi.org/10.1039/D4CP01514B List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 64.553 sec (= 1.076 min) Startup calculation ... 12.854 sec (= 0.214 min) 19.9 % SCF iterations ... 35.848 sec (= 0.597 min) 55.5 % Property calculations ... 0.657 sec (= 0.011 min) 1.0 % SCF Gradient evaluation ... 15.151 sec (= 0.253 min) 23.5 % Geometry relaxation ... 0.043 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 11 seconds 491 msec