***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Jul 16 11:40:59 2026 * Host name: algochem-pc1 * Process ID: 7620 * Working dir.: /home/kilian/NMRProject/Vanilla/3,4-Dihydroxybenzaldehyd *********************************** *************************************** 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 .... 50 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 .... 71 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,O 0) 1.3979 0.543598 2. B(C 2,C 1) 1.3819 0.643598 3. B(C 3,C 2) 1.3793 0.649902 4. B(C 4,C 3) 1.4006 0.600859 5. B(C 5,C 4) 1.4768 0.454205 6. B(O 6,C 5) 1.2739 0.857295 7. B(C 7,C 4) 1.3811 0.645465 8. B(C 8,C 7) 1.3975 0.607744 9. B(C 8,C 1) 1.3875 0.630506 10. B(O 9,C 8) 1.3922 0.555181 11. B(H 10,O 0) 1.0222 0.413732 12. B(H 11,C 2) 1.0973 0.350570 13. B(H 12,C 3) 1.0906 0.359367 14. B(H 13,C 5) 1.0825 0.370149 15. B(H 14,C 7) 1.0840 0.368071 16. B(H 15,O 9) 1.0193 0.418176 17. A(C 1,O 0,H 10) 121.2221 0.348117 18. A(O 0,C 1,C 2) 122.4363 0.424011 19. A(C 2,C 1,C 8) 118.0146 0.438322 20. A(O 0,C 1,C 8) 119.5491 0.422456 21. A(C 1,C 2,C 3) 122.4328 0.440726 22. A(C 3,C 2,H 11) 119.3138 0.354123 23. A(C 1,C 2,H 11) 118.2534 0.353539 24. A(C 2,C 3,C 4) 118.5529 0.435298 25. A(C 4,C 3,H 12) 120.9771 0.350922 26. A(C 2,C 3,H 12) 120.4699 0.355614 27. A(C 5,C 4,C 7) 119.3720 0.413542 28. A(C 3,C 4,C 7) 120.5780 0.434761 29. A(C 3,C 4,C 5) 120.0501 0.408325 30. A(O 6,C 5,H 13) 122.4478 0.372417 31. A(C 4,C 5,O 6) 119.3388 0.432227 32. A(C 4,C 5,H 13) 118.2134 0.336498 33. A(C 8,C 7,H 14) 121.8777 0.353024 34. A(C 4,C 7,H 14) 118.9912 0.356647 35. A(C 4,C 7,C 8) 119.1311 0.435654 36. A(C 7,C 8,O 9) 118.3742 0.421274 37. A(C 1,C 8,O 9) 120.3352 0.424051 38. A(C 1,C 8,C 7) 121.2906 0.433819 39. A(C 8,O 9,H 15) 116.2110 0.349987 40. D(C 2,C 1,O 0,H 10) 110.9862 0.021350 41. D(C 8,C 1,O 0,H 10) -69.0135 0.021350 42. D(H 11,C 2,C 1,C 8) -179.9998 0.028801 43. D(C 3,C 2,C 1,O 0) -179.9996 0.028801 44. D(H 11,C 2,C 1,O 0) 0.0005 0.028801 45. D(C 3,C 2,C 1,C 8) 0.0001 0.028801 46. D(C 4,C 3,C 2,C 1) -0.0002 0.029408 47. D(H 12,C 3,C 2,H 11) -0.0003 0.029408 48. D(C 4,C 3,C 2,H 11) 179.9997 0.029408 49. D(H 12,C 3,C 2,C 1) 179.9998 0.029408 50. D(C 7,C 4,C 3,C 2) 0.0001 0.024893 51. D(C 5,C 4,C 3,H 12) 0.0003 0.024893 52. D(C 7,C 4,C 3,H 12) -179.9998 0.024893 53. D(C 5,C 4,C 3,C 2) -179.9998 0.024893 54. D(H 13,C 5,C 4,C 7) 179.9990 0.014058 55. D(H 13,C 5,C 4,C 3) -0.0011 0.014058 56. D(O 6,C 5,C 4,C 7) -0.0010 0.014058 57. D(O 6,C 5,C 4,C 3) 179.9989 0.014058 58. D(H 14,C 7,C 4,C 5) 0.0002 0.028980 59. D(H 14,C 7,C 4,C 3) -179.9997 0.028980 60. D(C 8,C 7,C 4,C 5) 179.9999 0.028980 61. D(C 8,C 7,C 4,C 3) -0.0000 0.028980 62. D(O 9,C 8,C 7,H 14) -0.0002 0.025498 63. D(O 9,C 8,C 7,C 4) -179.9999 0.025498 64. D(C 1,C 8,C 7,H 14) 179.9996 0.025498 65. D(C 1,C 8,C 7,C 4) -0.0001 0.025498 66. D(O 9,C 8,C 1,C 2) 179.9999 0.027566 67. D(O 9,C 8,C 1,O 0) -0.0004 0.027566 68. D(C 7,C 8,C 1,C 2) 0.0000 0.027566 69. D(C 7,C 8,C 1,O 0) 179.9997 0.027566 70. D(H 15,O 9,C 8,C 1) 110.1326 0.022312 71. D(H 15,O 9,C 8,C 7) -69.8676 0.022312 ----------------------------------------------------------------- Number of atoms .... 16 Number of degrees of freedom .... 71 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.910521 -0.398302 -0.222661 C -1.515776 -0.342989 -0.146898 C -0.739792 -1.466805 0.064326 C 0.636372 -1.412144 0.139075 C 1.265810 -0.169243 -0.005078 C 2.737569 -0.072590 0.069265 O 3.295908 1.064668 -0.063716 C 0.521664 0.974759 -0.217344 C -0.870747 0.877494 -0.286829 O -1.605308 2.040474 -0.501300 H -3.497447 0.008311 0.508838 H -1.245858 -2.434069 0.175530 H 1.217554 -2.319543 0.306898 H 3.302301 -0.980895 0.236245 H 1.035396 1.923210 -0.325342 H -1.627126 2.707665 0.268992 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.500088 -0.752682 -0.420768 1 C 6.0000 0 12.011 -2.864402 -0.648155 -0.277597 2 C 6.0000 0 12.011 -1.398004 -2.771860 0.121559 3 C 6.0000 0 12.011 1.202569 -2.668565 0.262814 4 C 6.0000 0 12.011 2.392034 -0.319823 -0.009596 5 C 6.0000 0 12.011 5.173256 -0.137175 0.130892 6 O 8.0000 0 15.999 6.228363 2.011931 -0.120406 7 C 6.0000 0 12.011 0.985802 1.842028 -0.410721 8 C 6.0000 0 12.011 -1.645473 1.658223 -0.542028 9 O 8.0000 0 15.999 -3.033592 3.855937 -0.947320 10 H 1.0000 0 1.008 -6.609217 0.015706 0.961564 11 H 1.0000 0 1.008 -2.354330 -4.599724 0.331704 12 H 1.0000 0 1.008 2.300844 -4.383301 0.579953 13 H 1.0000 0 1.008 6.240445 -1.853623 0.446438 14 H 1.0000 0 1.008 1.956615 3.634340 -0.614807 15 H 1.0000 0 1.008 -3.074823 5.116745 0.508321 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.397895981525 0.00000000 0.00000000 C 2 1 0 1.381929501924 122.43634027 0.00000000 C 3 2 1 1.379276111886 122.43282537 180.00037706 C 4 3 2 1.400633849032 118.55294794 0.00000000 C 5 4 3 1.476801692218 120.05007434 180.00023801 O 6 5 4 1.273884666619 119.33879537 179.99885873 C 5 4 3 1.381141086231 120.57795895 0.00000000 C 2 1 3 1.387523639039 119.54910475 180.00029236 O 9 2 1 1.392156655324 120.33519891 0.00000000 H 1 2 3 1.022206949813 121.22210827 110.98624209 H 3 2 1 1.097300675142 118.25336093 0.00000000 H 4 3 2 1.090554914552 120.46993472 179.99980482 H 6 5 4 1.082507517410 118.21342175 0.00000000 H 8 5 4 1.084040329152 118.99122508 180.00027963 H 10 9 2 1.019298592596 116.21098261 110.13256367 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.641640568791 0.00000000 0.00000000 C 2 1 0 2.611468295023 122.43634027 0.00000000 C 3 2 1 2.606454114523 122.43282537 180.00037706 C 4 3 2 2.646814388570 118.55294794 0.00000000 C 5 4 3 2.790750752404 120.05007434 180.00023801 O 6 5 4 2.407293146111 119.33879537 179.99885873 C 5 4 3 2.609978405284 120.57795895 0.00000000 C 2 1 3 2.622039682125 119.54910475 180.00029236 O 9 2 1 2.630794814078 120.33519891 0.00000000 H 1 2 3 1.931691187338 121.22210827 110.98624209 H 3 2 1 2.073597762586 118.25336093 0.00000000 H 4 3 2 2.060850122506 120.46993472 179.99980482 H 6 5 4 2.045642745816 118.21342175 0.00000000 H 8 5 4 2.048539340224 118.99122508 180.00027963 H 10 9 2 1.926195188699 116.21098261 110.13256367 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 ************************************************************ * 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2786 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7440 la=0 lb=0: 811 shell pairs la=1 lb=0: 1000 shell pairs la=1 lb=1: 324 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 6.96 MB left = 4089.04 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.108799363501 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.961e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 79644 Total number of batches ... 1252 Average number of points per batch ... 63 Average number of grid points per atom ... 4978 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 21.3 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 .... 556 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 72 Basis Dimension Dim .... 170 Nuclear Repulsion ENuc .... 487.1087993635 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 = 71.994745536 EX = -61.975386195 EC = -2.407181703 EX+EC = -64.382567898 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 9.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -494.8279329806718465 0.00e+00 1.73e-02 1.94e-01 2.29e-01 0.700 0.1 Warning: op=0 Small HOMO/LUMO gap ( 0.088) - skipping pre-diagonalization Will do a full diagonalization 2 -494.9438083941833497 -1.16e-01 9.73e-03 8.38e-02 7.66e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -494.9800903238401020 -3.63e-02 3.74e-03 2.81e-02 2.06e-02 0.700 0.1 4 -495.0033249815618888 -2.32e-02 5.92e-03 3.95e-02 1.68e-02 0.000 0.1 5 -495.0564921931631375 -5.32e-02 1.61e-03 1.29e-02 6.55e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -495.0569570736689116 -4.65e-04 6.52e-04 3.64e-03 2.25e-03 0.1 *** Restarting incremental Fock matrix formation *** 7 -495.0570070732564432 -5.00e-05 4.89e-04 3.33e-03 4.32e-04 0.1 8 -495.0569881723618550 1.89e-05 3.37e-04 3.85e-03 1.28e-03 0.1 9 -495.0570160499387953 -2.79e-05 2.39e-04 1.44e-03 2.75e-04 0.1 10 -495.0570114430949502 4.61e-06 1.36e-04 1.10e-03 3.88e-04 0.1 11 -495.0570176497400894 -6.21e-06 1.20e-04 5.52e-04 1.65e-04 0.1 12 -495.0570171451835790 5.05e-07 6.38e-05 3.46e-04 1.69e-04 0.1 13 -495.0570181641426757 -1.02e-06 4.06e-05 3.00e-04 3.43e-05 0.1 14 -495.0570180838757892 8.03e-08 2.30e-05 1.52e-04 5.72e-05 0.1 15 -495.0570182098088594 -1.26e-07 1.09e-05 7.97e-05 8.79e-06 0.1 16 -495.0570182007593871 9.05e-09 6.38e-06 5.42e-05 1.73e-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 : -495.05701821517249 Eh -13471.18633 eV Components: Nuclear Repulsion : 487.10879936350130 Eh 13254.90430 eV Electronic Energy : -982.16581757867380 Eh -26726.09062 eV One Electron Energy: -1640.94412490212403 Eh -44652.35972 eV Two Electron Energy: 658.77830732345024 Eh 17926.26910 eV Virial components: Potential Energy : -985.69536623271983 Eh -26822.13453 eV Kinetic Energy : 490.63834801754734 Eh 13350.94820 eV Virial Ratio : 2.00900596175468 DFT components: N(Alpha) : 36.000007909837 electrons N(Beta) : 36.000007909837 electrons N(Total) : 72.000015819675 electrons E(X) : -62.850780229981 Eh E(C) : -2.429945122528 Eh E(XC) : -65.280725352508 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.0495e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.4171e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.3844e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.2512e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7310e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.4089e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.785053 -511.1673 1 2.0000 -18.782610 -511.1008 2 2.0000 -18.746947 -510.1304 3 2.0000 -9.974879 -271.4303 4 2.0000 -9.968397 -271.2539 5 2.0000 -9.961666 -271.0707 6 2.0000 -9.916100 -269.8308 7 2.0000 -9.911406 -269.7031 8 2.0000 -9.910205 -269.6704 9 2.0000 -9.906931 -269.5813 10 2.0000 -0.948801 -25.8182 11 2.0000 -0.925310 -25.1790 12 2.0000 -0.909059 -24.7368 13 2.0000 -0.787475 -21.4283 14 2.0000 -0.691810 -18.8251 15 2.0000 -0.678646 -18.4669 16 2.0000 -0.591903 -16.1065 17 2.0000 -0.568839 -15.4789 18 2.0000 -0.524055 -14.2603 19 2.0000 -0.512225 -13.9383 20 2.0000 -0.479476 -13.0472 21 2.0000 -0.449007 -12.2181 22 2.0000 -0.423328 -11.5193 23 2.0000 -0.393402 -10.7050 24 2.0000 -0.388958 -10.5841 25 2.0000 -0.378856 -10.3092 26 2.0000 -0.361053 -9.8247 27 2.0000 -0.349196 -9.5021 28 2.0000 -0.333402 -9.0723 29 2.0000 -0.328593 -8.9415 30 2.0000 -0.302305 -8.2261 31 2.0000 -0.262520 -7.1435 32 2.0000 -0.256502 -6.9798 33 2.0000 -0.234055 -6.3690 34 2.0000 -0.219666 -5.9774 35 2.0000 -0.204134 -5.5548 36 0.0000 -0.099285 -2.7017 37 0.0000 -0.049850 -1.3565 38 0.0000 -0.011874 -0.3231 39 0.0000 -0.000890 -0.0242 40 0.0000 0.026283 0.7152 41 0.0000 0.047075 1.2810 42 0.0000 0.073353 1.9960 43 0.0000 0.102270 2.7829 44 0.0000 0.119275 3.2456 45 0.0000 0.121326 3.3014 46 0.0000 0.143097 3.8939 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.265573 1 C : 0.188719 2 C : -0.059423 3 C : 0.023636 4 C : -0.010854 5 C : 0.170630 6 O : -0.222991 7 C : -0.027953 8 C : 0.106375 9 O : -0.267550 10 H : 0.214120 11 H : -0.009245 12 H : -0.014546 13 H : -0.016174 14 H : -0.019400 15 H : 0.210229 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.707029 s : 3.707029 pz : 1.544908 p : 4.548008 px : 1.214859 py : 1.788242 dz2 : 0.001757 d : 0.010536 dxz : 0.002979 dyz : 0.001531 dx2y2 : 0.002477 dxy : 0.001790 1 C s : 2.982371 s : 2.982371 pz : 1.006537 p : 2.759306 px : 0.747705 py : 1.005065 dz2 : 0.004897 d : 0.069604 dxz : 0.013647 dyz : 0.006490 dx2y2 : 0.021358 dxy : 0.023213 2 C s : 3.284683 s : 3.284683 pz : 1.002127 p : 2.742853 px : 0.857925 py : 0.882802 dz2 : 0.002535 d : 0.031887 dxz : 0.005905 dyz : 0.003341 dx2y2 : 0.008321 dxy : 0.011784 3 C s : 3.221478 s : 3.221478 pz : 0.980076 p : 2.722052 px : 0.887660 py : 0.854316 dz2 : 0.002258 d : 0.032834 dxz : 0.005773 dyz : 0.003520 dx2y2 : 0.009794 dxy : 0.011488 4 C s : 3.052593 s : 3.052593 pz : 1.012834 p : 2.919252 px : 0.947987 py : 0.958431 dz2 : 0.003141 d : 0.039009 dxz : 0.004134 dyz : 0.007099 dx2y2 : 0.013543 dxy : 0.011093 5 C s : 3.167783 s : 3.167783 pz : 0.813139 p : 2.588499 px : 0.925472 py : 0.849888 dz2 : 0.003963 d : 0.073088 dxz : 0.006899 dyz : 0.009720 dx2y2 : 0.027638 dxy : 0.024868 6 O s : 3.798023 s : 3.798023 pz : 1.297042 p : 4.410296 px : 1.730938 py : 1.382317 dz2 : 0.001663 d : 0.014671 dxz : 0.000998 dyz : 0.003656 dx2y2 : 0.003975 dxy : 0.004380 7 C s : 3.370831 s : 3.370831 pz : 0.958564 p : 2.626371 px : 0.881771 py : 0.786035 dz2 : 0.002501 d : 0.030751 dxz : 0.005668 dyz : 0.003331 dx2y2 : 0.010036 dxy : 0.009215 8 C s : 3.019082 s : 3.019082 pz : 1.021144 p : 2.805430 px : 0.878505 py : 0.905781 dz2 : 0.004841 d : 0.069113 dxz : 0.008156 dyz : 0.011603 dx2y2 : 0.022053 dxy : 0.022461 9 O s : 3.720300 s : 3.720300 pz : 1.506811 p : 4.535782 px : 1.744415 py : 1.284556 dz2 : 0.002203 d : 0.011469 dxz : 0.001512 dyz : 0.003674 dx2y2 : 0.001591 dxy : 0.002489 10 H s : 0.723950 s : 0.723950 pz : 0.024009 p : 0.061930 px : 0.018612 py : 0.019309 11 H s : 0.986520 s : 0.986520 pz : 0.004884 p : 0.022724 px : 0.006034 py : 0.011807 12 H s : 0.991459 s : 0.991459 pz : 0.005319 p : 0.023087 px : 0.006653 py : 0.011115 13 H s : 0.995201 s : 0.995201 pz : 0.003375 p : 0.020973 px : 0.006730 py : 0.010869 14 H s : 0.995456 s : 0.995456 pz : 0.004740 p : 0.023943 px : 0.007123 py : 0.012081 15 H s : 0.727006 s : 0.727006 pz : 0.024661 p : 0.062765 px : 0.016119 py : 0.021985 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.101926 1 C : 0.031696 2 C : -0.040458 3 C : -0.016538 4 C : -0.085368 5 C : 0.115965 6 O : -0.167542 7 C : -0.009148 8 C : 0.015944 9 O : -0.103808 10 H : 0.129859 11 H : 0.038756 12 H : 0.033088 13 H : -0.002565 14 H : 0.037326 15 H : 0.124719 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.443721 s : 3.443721 pz : 1.577247 p : 4.637409 px : 1.278979 py : 1.781183 dz2 : 0.003127 d : 0.020797 dxz : 0.006412 dyz : 0.002271 dx2y2 : 0.005315 dxy : 0.003671 1 C s : 2.846432 s : 2.846432 pz : 0.985393 p : 2.955536 px : 0.872015 py : 1.098129 dz2 : 0.011438 d : 0.166336 dxz : 0.025168 dyz : 0.014054 dx2y2 : 0.054114 dxy : 0.061561 2 C s : 2.862240 s : 2.862240 pz : 0.987919 p : 3.088500 px : 1.062219 py : 1.038362 dz2 : 0.006905 d : 0.089718 dxz : 0.013283 dyz : 0.006729 dx2y2 : 0.027246 dxy : 0.035556 3 C s : 2.857930 s : 2.857930 pz : 0.969832 p : 3.067789 px : 1.055021 py : 1.042936 dz2 : 0.005925 d : 0.090819 dxz : 0.012452 dyz : 0.007305 dx2y2 : 0.030442 dxy : 0.034695 4 C s : 2.861009 s : 2.861009 pz : 0.989555 p : 3.115126 px : 1.051221 py : 1.074349 dz2 : 0.008735 d : 0.109233 dxz : 0.008482 dyz : 0.015787 dx2y2 : 0.041296 dxy : 0.034934 5 C s : 2.900541 s : 2.900541 pz : 0.800945 p : 2.810314 px : 1.023595 py : 0.985774 dz2 : 0.009984 d : 0.173180 dxz : 0.013413 dyz : 0.018103 dx2y2 : 0.072338 dxy : 0.059343 6 O s : 3.599702 s : 3.599702 pz : 1.297361 p : 4.542452 px : 1.747224 py : 1.497866 dz2 : 0.003575 d : 0.025388 dxz : 0.001244 dyz : 0.004666 dx2y2 : 0.007125 dxy : 0.008779 7 C s : 2.865805 s : 2.865805 pz : 0.954238 p : 3.055435 px : 1.042529 py : 1.058668 dz2 : 0.006745 d : 0.087907 dxz : 0.012535 dyz : 0.006740 dx2y2 : 0.031838 dxy : 0.030050 8 C s : 2.851299 s : 2.851299 pz : 0.995884 p : 2.967837 px : 1.033261 py : 0.938692 dz2 : 0.010755 d : 0.164920 dxz : 0.016122 dyz : 0.022164 dx2y2 : 0.058096 dxy : 0.057783 9 O s : 3.450906 s : 3.450906 pz : 1.550806 p : 4.630693 px : 1.738453 py : 1.341434 dz2 : 0.003776 d : 0.022209 dxz : 0.001696 dyz : 0.008188 dx2y2 : 0.003350 dxy : 0.005199 10 H s : 0.716439 s : 0.716439 pz : 0.064022 p : 0.153702 px : 0.041225 py : 0.048455 11 H s : 0.893297 s : 0.893297 pz : 0.014662 p : 0.067947 px : 0.017657 py : 0.035628 12 H s : 0.897832 s : 0.897832 pz : 0.015383 p : 0.069080 px : 0.020287 py : 0.033410 13 H s : 0.931133 s : 0.931133 pz : 0.011233 p : 0.071431 px : 0.021872 py : 0.038326 14 H s : 0.888370 s : 0.888370 pz : 0.014359 p : 0.074305 px : 0.022658 py : 0.037287 15 H s : 0.720117 s : 0.720117 pz : 0.066590 p : 0.155164 px : 0.037960 py : 0.050614 ***************************** * 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 8.2656 8.0000 -0.2656 2.1662 2.1662 0.0000 1 C 5.8113 6.0000 0.1887 3.8734 3.8734 -0.0000 2 C 6.0594 6.0000 -0.0594 3.8429 3.8429 -0.0000 3 C 5.9764 6.0000 0.0236 3.7314 3.7314 0.0000 4 C 6.0109 6.0000 -0.0109 3.6589 3.6589 -0.0000 5 C 5.8294 6.0000 0.1706 4.0397 4.0397 -0.0000 6 O 8.2230 8.0000 -0.2230 2.2494 2.2494 0.0000 7 C 6.0280 6.0000 -0.0280 3.7795 3.7795 0.0000 8 C 5.8936 6.0000 0.1064 3.8788 3.8788 -0.0000 9 O 8.2676 8.0000 -0.2676 2.1462 2.1462 0.0000 10 H 0.7859 1.0000 0.2141 0.9849 0.9849 -0.0000 11 H 1.0092 1.0000 -0.0092 0.9975 0.9975 -0.0000 12 H 1.0145 1.0000 -0.0145 0.9883 0.9883 -0.0000 13 H 1.0162 1.0000 -0.0162 0.9818 0.9818 -0.0000 14 H 1.0194 1.0000 -0.0194 1.0368 1.0368 0.0000 15 H 0.7898 1.0000 0.2102 0.9816 0.9816 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.1554 B( 0-O , 10-H ) : 0.9234 B( 1-C , 2-C ) : 1.3425 B( 1-C , 8-C ) : 1.2808 B( 2-C , 3-C ) : 1.3626 B( 2-C , 11-H ) : 0.9839 B( 3-C , 4-C ) : 1.2836 B( 3-C , 12-H ) : 0.9895 B( 4-C , 5-C ) : 1.0165 B( 4-C , 7-C ) : 1.3009 B( 5-C , 6-O ) : 2.0524 B( 5-C , 13-H ) : 0.9459 B( 7-C , 8-C ) : 1.3172 B( 7-C , 14-H ) : 0.9982 B( 8-C , 9-O ) : 1.1285 B( 9-O , 15-H ) : 0.9356 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.749 sec Sum of individual times .... 1.678 sec ( 95.9%) SCF preparation .... 0.422 sec ( 24.1%) Fock matrix formation .... 1.102 sec ( 63.0%) Startup .... 0.002 sec ( 0.2% of F) Split-RI-J .... 0.378 sec ( 34.3% of F) XC integration .... 0.723 sec ( 65.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.222 sec ( 30.7% of XC) Density eval. .... 0.120 sec ( 16.6% of XC) XC-Functional eval. .... 0.041 sec ( 5.7% of XC) XC-Potential eval. .... 0.156 sec ( 21.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.018 sec ( 1.0%) Total Energy calculation .... 0.010 sec ( 0.6%) Population analysis .... 0.006 sec ( 0.4%) Orbital Transformation .... 0.012 sec ( 0.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.056 sec ( 3.2%) SOSCF solution .... 0.053 sec ( 3.0%) Finished LeanSCF after 1.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.016897301 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.073915515843 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000401793 -0.000086586 0.000003497 2 C : -0.000269961 -0.000067029 -0.000017105 3 C : -0.000133006 -0.000336791 0.000031992 4 C : 0.000089365 -0.000338574 0.000051791 5 C : 0.000256338 -0.000048434 0.000017456 6 C : 0.000394910 -0.000003046 0.000024647 7 O : 0.000319071 0.000131576 0.000000206 8 C : 0.000085708 0.000220611 -0.000038244 9 C : -0.000206070 0.000197283 -0.000051636 10 O : -0.000163191 0.000381850 -0.000051769 11 H : -0.000089197 -0.000012802 0.000007376 12 H : -0.000047797 -0.000115012 0.000011413 13 H : 0.000035687 -0.000124438 0.000020197 14 H : 0.000113660 -0.000004481 0.000007584 15 H : 0.000059228 0.000116222 -0.000017705 16 H : -0.000042952 0.000089652 0.000000300 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 ... 0.0011162193 RMS gradient ... 0.0001611124 MAX gradient ... 0.0004017933 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.005019931 0.006199451 -0.012720748 2 C : 0.047778739 -0.011923419 -0.010572137 3 C : 0.010662182 0.032088950 -0.001189288 4 C : -0.003143266 -0.003313848 0.002297640 5 C : -0.025468479 0.018938060 -0.004266412 6 C : -0.003226433 -0.089873384 0.012901426 7 O : 0.015145692 0.058906527 -0.007794109 8 C : 0.015815572 -0.000487366 0.001538999 9 C : -0.007863615 -0.054408058 -0.005383758 10 O : 0.011299341 -0.011072176 -0.017786693 11 H : -0.037086267 0.006957803 0.023632475 12 H : 0.003538224 0.001393131 -0.000704473 13 H : -0.004064167 0.005273320 -0.001139266 14 H : -0.014537501 0.021183664 -0.003997155 15 H : -0.003724358 -0.009764639 0.001275572 16 H : -0.010145594 0.029901985 0.023907928 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000659754 0.0000695970 -0.0001531727 Norm of the Cartesian gradient ... 0.1588763617 RMS gradient ... 0.0229318276 MAX gradient ... 0.0898733837 ------- TIMINGS ------- Total SCF gradient time .... 0.424 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.016 sec ( 3.7%) RI-J Coulomb gradient .... 0.112 sec ( 26.5%) XC gradient .... 0.261 sec ( 61.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.073915516 Eh Current gradient norm .... 0.158876362 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 .... 0.960641298 Lowest eigenvalues of augmented Hessian: -0.027338806 0.014058327 0.014058581 0.021763809 0.022888135 Length of the computed step .... 0.289173307 The final length of the internal step .... 0.289173307 Converting the step to Cartesian space: Initial RMS(Int)= 0.0343185577 Transforming coordinates: Iter 0: RMS(Cart)= 0.0445205536 RMS(Int)= 2.1053718788 Iter 5: RMS(Cart)= 0.0000001116 RMS(Int)= 0.0000000894 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0140543559 0.0001000000 NO MAX gradient 0.0600425363 0.0003000000 NO RMS step 0.0343185577 0.0020000000 NO MAX step 0.1092299200 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0492 Max(Angles) 4.90 Max(Dihed) 6.26 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3979 0.030882 -0.0286 1.3693 2. B(C 2,C 1) 1.3819 -0.021893 0.0175 1.3994 3. B(C 3,C 2) 1.3793 -0.017916 0.0141 1.3934 4. B(C 4,C 3) 1.4006 -0.014498 0.0121 1.4127 5. B(C 5,C 4) 1.4768 -0.003193 0.0035 1.4803 6. B(O 6,C 5) 1.2739 0.060043 -0.0359 1.2380 7. B(C 7,C 4) 1.3811 -0.026723 0.0208 1.4019 8. B(C 8,C 7) 1.3975 -0.004847 0.0039 1.4015 9. B(C 8,C 1) 1.3875 -0.028278 0.0229 1.4104 10. B(O 9,C 8) 1.3922 0.014179 -0.0129 1.3793 11. B(H 10,O 0) 1.0222 0.040971 -0.0492 0.9731 12. B(H 11,C 2) 1.0973 -0.002931 0.0041 1.1014 13. B(H 12,C 3) 1.0906 -0.006729 0.0092 1.0998 14. B(H 13,C 5) 1.0825 -0.025977 0.0346 1.1171 15. B(H 14,C 7) 1.0840 -0.010435 0.0140 1.0980 16. B(H 15,O 9) 1.0193 0.037854 -0.0450 0.9743 17. A(C 1,O 0,H 10) 121.22 0.032097 -4.90 116.32 18. A(O 0,C 1,C 2) 122.44 0.011613 -1.49 120.94 19. A(C 2,C 1,C 8) 118.01 -0.006849 0.90 118.92 20. A(O 0,C 1,C 8) 119.55 -0.004763 0.59 120.14 21. A(C 1,C 2,C 3) 122.43 0.008388 -1.04 121.39 22. A(C 3,C 2,H 11) 119.31 -0.006708 0.90 120.21 23. A(C 1,C 2,H 11) 118.25 -0.001680 0.14 118.40 24. A(C 2,C 3,C 4) 118.55 -0.005269 0.69 119.24 25. A(C 4,C 3,H 12) 120.98 0.003225 -0.44 120.54 26. A(C 2,C 3,H 12) 120.47 0.002044 -0.25 120.22 27. A(C 5,C 4,C 7) 119.37 -0.001559 0.22 119.60 28. A(C 3,C 4,C 7) 120.58 0.002467 -0.37 120.21 29. A(C 3,C 4,C 5) 120.05 -0.000907 0.14 120.19 30. A(O 6,C 5,H 13) 122.45 0.010789 -1.39 121.06 31. A(C 4,C 5,O 6) 119.34 -0.019209 2.53 121.87 32. A(C 4,C 5,H 13) 118.21 0.008419 -1.15 117.06 33. A(C 8,C 7,H 14) 121.88 0.003856 -0.51 121.37 34. A(C 4,C 7,H 14) 118.99 0.001003 -0.08 118.91 35. A(C 4,C 7,C 8) 119.13 -0.004859 0.58 119.72 36. A(C 7,C 8,O 9) 118.37 -0.012151 1.54 119.92 37. A(C 1,C 8,O 9) 120.34 0.006028 -0.77 119.56 38. A(C 1,C 8,C 7) 121.29 0.006122 -0.77 120.52 39. A(C 8,O 9,H 15) 116.21 0.021322 -3.24 112.97 40. D(C 2,C 1,O 0,H 10) 110.99 -0.005431 6.26 117.24 41. D(C 8,C 1,O 0,H 10) -69.01 -0.003228 3.93 -65.08 42. D(H 11,C 2,C 1,C 8) -180.00 -0.000181 0.21 -179.79 43. D(C 3,C 2,C 1,O 0) -180.00 0.002351 -2.46 -182.46 44. D(H 11,C 2,C 1,O 0) 0.00 0.001990 -2.09 -2.09 45. D(C 3,C 2,C 1,C 8) 0.00 0.000180 -0.17 -0.17 46. D(C 4,C 3,C 2,C 1) -0.00 -0.000163 0.15 0.15 47. D(H 12,C 3,C 2,H 11) -0.00 0.000318 -0.33 -0.33 48. D(C 4,C 3,C 2,H 11) 180.00 0.000201 -0.22 179.78 49. D(H 12,C 3,C 2,C 1) 180.00 -0.000046 0.05 180.05 50. D(C 7,C 4,C 3,C 2) 0.00 0.000192 -0.20 -0.20 51. D(C 5,C 4,C 3,H 12) 0.00 -0.000014 0.01 0.01 52. D(C 7,C 4,C 3,H 12) -180.00 0.000075 -0.09 -180.09 53. D(C 5,C 4,C 3,C 2) -180.00 0.000103 -0.09 -180.09 54. D(H 13,C 5,C 4,C 7) 180.00 -0.000028 0.03 180.03 55. D(H 13,C 5,C 4,C 3) -0.00 0.000059 -0.07 -0.07 56. D(O 6,C 5,C 4,C 7) -0.00 -0.000123 0.16 0.16 57. D(O 6,C 5,C 4,C 3) 180.00 -0.000036 0.06 180.06 58. D(H 14,C 7,C 4,C 5) 0.00 -0.000318 0.32 0.32 59. D(H 14,C 7,C 4,C 3) -180.00 -0.000406 0.43 -179.57 60. D(C 8,C 7,C 4,C 5) 180.00 -0.000152 0.16 180.16 61. D(C 8,C 7,C 4,C 3) -0.00 -0.000240 0.26 0.26 62. D(O 9,C 8,C 7,H 14) -0.00 -0.001017 1.10 1.10 63. D(O 9,C 8,C 7,C 4) -180.00 -0.001188 1.27 -178.73 64. D(C 1,C 8,C 7,H 14) 180.00 0.000432 -0.45 179.55 65. D(C 1,C 8,C 7,C 4) -0.00 0.000261 -0.28 -0.28 66. D(O 9,C 8,C 1,C 2) 180.00 0.001250 -1.35 178.65 67. D(O 9,C 8,C 1,O 0) -0.00 -0.000856 0.87 0.87 68. D(C 7,C 8,C 1,C 2) 0.00 -0.000227 0.23 0.23 69. D(C 7,C 8,C 1,O 0) 180.00 -0.002333 2.45 182.45 70. D(H 15,O 9,C 8,C 1) 110.13 -0.003835 4.37 114.50 71. D(H 15,O 9,C 8,C 7) -69.87 -0.002400 2.83 -67.04 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.458 %) Internal coordinates : 0.000 s ( 1.525 %) B/P matrices and projection : 0.001 s (45.932 %) Hessian update/contruction : 0.000 s (12.780 %) Making the step : 0.001 s (29.593 %) Converting the step to Cartesian: 0.000 s ( 1.966 %) Storing new data : 0.000 s ( 0.746 %) Checking convergence : 0.000 s ( 0.576 %) Final printing : 0.000 s ( 5.356 %) Total time : 0.003 s Time for energy+gradient : 5.181 s Time for complete geometry iter : 5.786 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.899603 -0.426902 -0.228272 C -1.537332 -0.339103 -0.121420 C -0.756502 -1.482788 0.080304 C 0.633733 -1.411164 0.140402 C 1.266947 -0.156407 -0.002246 C 2.742510 -0.055787 0.060280 O 3.329530 1.027523 -0.059768 C 0.502051 1.000641 -0.206128 C -0.895269 0.908741 -0.262464 O -1.650293 2.040447 -0.489581 H -3.416598 0.031245 0.457035 H -1.266526 -2.453255 0.185964 H 1.228540 -2.322493 0.299023 H 3.310138 -1.003930 0.223722 H 1.016633 1.963713 -0.321520 H -1.607959 2.679520 0.244669 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.479455 -0.806727 -0.431372 1 C 6.0000 0 12.011 -2.905137 -0.640811 -0.229451 2 C 6.0000 0 12.011 -1.429582 -2.802064 0.151752 3 C 6.0000 0 12.011 1.197581 -2.666713 0.265322 4 C 6.0000 0 12.011 2.394182 -0.295567 -0.004244 5 C 6.0000 0 12.011 5.182592 -0.105421 0.113912 6 O 8.0000 0 15.999 6.291900 1.941737 -0.112945 7 C 6.0000 0 12.011 0.948739 1.890938 -0.389525 8 C 6.0000 0 12.011 -1.691812 1.717271 -0.495985 9 O 8.0000 0 15.999 -3.118603 3.855885 -0.925174 10 H 1.0000 0 1.008 -6.456435 0.059044 0.863672 11 H 1.0000 0 1.008 -2.393386 -4.635980 0.351421 12 H 1.0000 0 1.008 2.321603 -4.388876 0.565072 13 H 1.0000 0 1.008 6.255255 -1.897153 0.422773 14 H 1.0000 0 1.008 1.921158 3.710880 -0.607584 15 H 1.0000 0 1.008 -3.038602 5.063559 0.462358 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.369272537150 0.00000000 0.00000000 C 2 1 0 1.399430130607 120.92765446 0.00000000 C 3 2 1 1.393375096231 121.39350429 177.56521711 C 4 3 2 1.412700461544 119.24340021 0.15495302 C 5 4 3 1.480310612981 120.19205943 179.90429515 O 6 5 4 1.237967932429 121.87346269 180.05476278 C 5 4 3 1.401925406746 120.21082387 359.79564896 C 8 5 4 1.401471152609 119.71678178 0.26409864 O 9 8 5 1.379276245512 119.90740529 181.29633743 H 1 2 3 0.973051662409 116.32402390 117.23060511 H 3 2 1 1.101405149866 118.39504706 357.93074588 H 4 3 2 1.099762491655 120.21566494 180.04385560 H 6 5 4 1.117090792286 117.06422523 359.92333360 H 8 5 4 1.098006081472 118.91352907 180.43835271 H 10 9 8 0.974336108825 112.97332479 292.95271306 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.587550097913 0.00000000 0.00000000 C 2 1 0 2.644539690405 120.92765446 0.00000000 C 3 2 1 2.633097333702 121.39350429 177.56521711 C 4 3 2 2.669616981581 119.24340021 0.15495302 C 5 4 3 2.797381651671 120.19205943 179.90429515 O 6 5 4 2.339420354868 121.87346269 180.05476278 C 5 4 3 2.649255078936 120.21082387 359.79564896 C 8 5 4 2.648396663022 119.71678178 0.26409864 O 9 8 5 2.606454367041 119.90740529 181.29633743 H 1 2 3 1.838801156111 116.32402390 117.23060511 H 3 2 1 2.081354095737 118.39504706 357.93074588 H 4 3 2 2.078249921587 120.21566494 180.04385560 H 6 5 4 2.110995664145 117.06422523 359.92333360 H 8 5 4 2.074930787363 118.91352907 180.43835271 H 10 9 8 1.841228408069 112.97332479 292.95271306 ************************************************************ * 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2788 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7449 la=0 lb=0: 811 shell pairs la=1 lb=0: 1001 shell pairs la=1 lb=1: 324 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 235 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.18 MB left = 4088.82 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.211747722323 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.178e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 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 ... 79648 Total number of batches ... 1253 Average number of points per batch ... 63 Average number of grid points per atom ... 4978 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.8 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 -495.0690935542513671 0.00e+00 3.09e-03 2.45e-02 2.25e-02 0.700 0.1 2 -495.0710066104174985 -1.91e-03 2.58e-03 2.03e-02 1.68e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -495.0723541566857193 -1.35e-03 1.84e-03 1.34e-02 1.19e-02 0.700 0.1 4 -495.0732772878682226 -9.23e-04 4.48e-03 3.33e-02 8.26e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0754655850984136 -2.19e-03 2.64e-04 1.84e-03 1.11e-03 0.1 *** Restarting incremental Fock matrix formation *** 6 -495.0754706893495722 -5.10e-06 3.04e-04 2.82e-03 5.07e-04 0.1 7 -495.0754521986208374 1.85e-05 2.37e-04 2.66e-03 1.54e-03 0.1 8 -495.0754742383094253 -2.20e-05 1.68e-04 1.73e-03 1.68e-04 0.1 9 -495.0754705646389766 3.67e-06 1.18e-04 1.10e-03 3.52e-04 0.1 10 -495.0754749597002728 -4.40e-06 3.25e-05 1.94e-04 3.82e-05 0.1 11 -495.0754748060918473 1.54e-07 2.25e-05 1.61e-04 7.71e-05 0.1 12 -495.0754749984083674 -1.92e-07 8.54e-06 4.50e-05 8.13e-06 0.1 13 -495.0754749862495601 1.22e-08 5.48e-06 3.06e-05 1.58e-05 0.1 14 -495.0754749982530711 -1.20e-08 1.48e-06 1.00e-05 1.82e-06 0.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.07547499643817 Eh -13471.68856 eV Components: Nuclear Repulsion : 486.21174772232337 Eh 13230.49428 eV Electronic Energy : -981.28722271876154 Eh -26702.18284 eV One Electron Energy: -1638.94156989748785 Eh -44597.86743 eV Two Electron Energy: 657.65434717872631 Eh 17895.68459 eV Virial components: Potential Energy : -985.73598665812847 Eh -26823.23986 eV Kinetic Energy : 490.66051166169035 Eh 13351.55130 eV Virial Ratio : 2.00899800010357 DFT components: N(Alpha) : 35.999996865172 electrons N(Beta) : 35.999996865172 electrons N(Total) : 71.999993730343 electrons E(X) : -62.862752685118 Eh E(C) : -2.430823692688 Eh E(XC) : -65.293576377806 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.2004e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0041e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4818e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1081e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8228e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3792e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016828656 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.092303652600 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000396499 -0.000095041 -0.000004662 2 C : -0.000272276 -0.000066558 -0.000013460 3 C : -0.000136864 -0.000344341 0.000035152 4 C : 0.000094561 -0.000343122 0.000051749 5 C : 0.000266577 -0.000045118 0.000016749 6 C : 0.000392000 -0.000002748 0.000021408 7 O : 0.000321608 0.000123661 -0.000000013 8 C : 0.000082937 0.000234115 -0.000037349 9 C : -0.000209095 0.000207711 -0.000047640 10 O : -0.000165627 0.000372082 -0.000057132 11 H : -0.000089573 -0.000008861 0.000010006 12 H : -0.000047417 -0.000113591 0.000011362 13 H : 0.000035541 -0.000123834 0.000019055 14 H : 0.000111771 -0.000003583 0.000006427 15 H : 0.000054928 0.000116719 -0.000017905 16 H : -0.000042574 0.000092509 0.000006251 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 ... 0.0011228779 RMS gradient ... 0.0001620735 MAX gradient ... 0.0003964992 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.001337280 0.016694037 0.005443667 2 C : 0.014386106 -0.007023636 -0.004048374 3 C : 0.002790689 0.013646374 0.001094487 4 C : -0.000500603 -0.005905112 0.001696585 5 C : -0.007867977 0.012446799 -0.002451416 6 C : -0.002866555 -0.033591367 0.004424894 7 O : 0.004246316 0.020319279 -0.002640599 8 C : 0.006422167 0.003199461 -0.001184923 9 C : -0.009397162 -0.023946783 -0.003973483 10 O : 0.011539918 0.006395842 0.002781488 11 H : -0.008547177 -0.008680644 -0.000096909 12 H : 0.001500063 -0.001353742 -0.000112696 13 H : -0.001156735 0.000194296 -0.000174839 14 H : -0.001653981 0.006471352 -0.000905677 15 H : -0.000128865 -0.001415443 0.000504225 16 H : -0.007428925 0.002549287 -0.000356431 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001065671 0.0000638270 -0.0001512583 Norm of the Cartesian gradient ... 0.0617136741 RMS gradient ... 0.0089076016 MAX gradient ... 0.0335913671 ------- TIMINGS ------- Total SCF gradient time .... 0.419 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.015 sec ( 3.5%) RI-J Coulomb gradient .... 0.105 sec ( 25.0%) XC gradient .... 0.260 sec ( 62.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.092303653 Eh Current gradient norm .... 0.061713674 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 .... 0.915010626 Lowest eigenvalues of augmented Hessian: -0.009984550 0.014058494 0.014059615 0.021967585 0.023002992 Length of the computed step .... 0.440901699 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013058 iter: 5 x= -0.017792 g= 13.305479 f(x)= 0.115648 iter: 10 x= -0.025820 g= 3.434847 f(x)= 0.000000 The output lambda is .... -0.025820 (11 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0356034497 Transforming coordinates: Iter 0: RMS(Cart)= 0.0420747122 RMS(Int)= 0.0347929129 Iter 5: RMS(Cart)= 0.0000018717 RMS(Int)= 0.0000015303 done Storing new coordinates .... done The predicted energy change is .... -0.005114158 Previously predicted energy change .... -0.014812455 Actually observed energy change .... -0.018388137 Ratio of predicted to observed change .... 1.241396959 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0183881368 0.0000050000 NO RMS gradient 0.0049005256 0.0001000000 NO MAX gradient 0.0200522912 0.0003000000 NO RMS step 0.0356034497 0.0020000000 NO MAX step 0.1651879969 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0210 Max(Angles) 4.36 Max(Dihed) 9.46 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3693 0.008903 -0.0147 1.3546 2. B(C 2,C 1) 1.3994 -0.006089 0.0089 1.4083 3. B(C 3,C 2) 1.3934 -0.004593 0.0067 1.4000 4. B(C 4,C 3) 1.4127 -0.000172 0.0014 1.4141 5. B(C 5,C 4) 1.4803 -0.000698 0.0014 1.4818 6. B(O 6,C 5) 1.2380 0.020052 -0.0210 1.2170 7. B(C 7,C 4) 1.4019 -0.006817 0.0097 1.4116 8. B(C 8,C 7) 1.4015 0.001247 -0.0010 1.4004 9. B(C 8,C 1) 1.4104 -0.009369 0.0133 1.4237 10. B(O 9,C 8) 1.3793 0.004691 -0.0074 1.3719 11. B(H 10,O 0) 0.9731 0.000384 -0.0057 0.9673 12. B(H 11,C 2) 1.1014 0.000487 -0.0005 1.1009 13. B(H 12,C 3) 1.0998 -0.000812 0.0025 1.1022 14. B(H 13,C 5) 1.1171 -0.006467 0.0155 1.1325 15. B(H 14,C 7) 1.0980 -0.001355 0.0039 1.1019 16. B(H 15,O 9) 0.9743 0.001076 -0.0065 0.9679 17. A(C 1,O 0,H 10) 116.32 0.018254 -4.36 111.96 18. A(O 0,C 1,C 2) 120.93 0.004734 -1.02 119.91 19. A(C 2,C 1,C 8) 118.91 -0.002616 0.60 119.51 20. A(O 0,C 1,C 8) 120.12 -0.002090 0.40 120.53 21. A(C 1,C 2,C 3) 121.39 0.003982 -0.80 120.60 22. A(C 3,C 2,H 11) 120.21 -0.003998 0.86 121.07 23. A(C 1,C 2,H 11) 118.40 0.000017 -0.06 118.34 24. A(C 2,C 3,C 4) 119.24 -0.003111 0.62 119.86 25. A(C 4,C 3,H 12) 120.54 0.002447 -0.51 120.03 26. A(C 2,C 3,H 12) 120.22 0.000664 -0.11 120.10 27. A(C 5,C 4,C 7) 119.60 -0.000137 0.07 119.67 28. A(C 3,C 4,C 7) 120.21 0.001316 -0.33 119.88 29. A(C 3,C 4,C 5) 120.19 -0.001179 0.25 120.45 30. A(O 6,C 5,H 13) 121.06 0.003330 -0.67 120.40 31. A(C 4,C 5,O 6) 121.87 -0.010683 2.24 124.11 32. A(C 4,C 5,H 13) 117.06 0.007352 -1.57 115.49 33. A(C 8,C 7,H 14) 121.37 0.002095 -0.43 120.94 34. A(C 4,C 7,H 14) 118.91 0.000875 -0.13 118.78 35. A(C 4,C 7,C 8) 119.72 -0.002969 0.56 120.28 36. A(C 7,C 8,O 9) 119.91 -0.008639 1.68 121.59 37. A(C 1,C 8,O 9) 119.55 0.005249 -1.03 118.52 38. A(C 1,C 8,C 7) 120.52 0.003399 -0.66 119.86 39. A(C 8,O 9,H 15) 112.97 0.011595 -2.77 110.20 40. D(C 2,C 1,O 0,H 10) 117.23 -0.006200 9.46 126.70 41. D(C 8,C 1,O 0,H 10) -65.07 -0.005426 8.47 -56.60 42. D(H 11,C 2,C 1,C 8) -179.80 0.000020 -0.02 -179.82 43. D(C 3,C 2,C 1,O 0) 177.57 0.000885 -1.15 176.42 44. D(H 11,C 2,C 1,O 0) -2.07 0.000794 -1.00 -3.07 45. D(C 3,C 2,C 1,C 8) -0.16 0.000111 -0.17 -0.33 46. D(C 4,C 3,C 2,C 1) 0.15 -0.000071 0.07 0.23 47. D(H 12,C 3,C 2,H 11) -0.33 0.000105 -0.14 -0.47 48. D(C 4,C 3,C 2,H 11) 179.78 0.000038 -0.07 179.71 49. D(H 12,C 3,C 2,C 1) -179.96 -0.000004 0.01 -179.95 50. D(C 7,C 4,C 3,C 2) -0.20 0.000088 -0.09 -0.29 51. D(C 5,C 4,C 3,H 12) 0.02 -0.000068 0.09 0.10 52. D(C 7,C 4,C 3,H 12) 179.91 0.000023 -0.02 179.88 53. D(C 5,C 4,C 3,C 2) 179.90 -0.000002 0.02 179.93 54. D(H 13,C 5,C 4,C 7) -179.97 -0.000140 0.25 -179.72 55. D(H 13,C 5,C 4,C 3) -0.08 -0.000049 0.14 0.06 56. D(O 6,C 5,C 4,C 7) 0.16 -0.000080 0.10 0.26 57. D(O 6,C 5,C 4,C 3) -179.95 0.000012 -0.01 -179.96 58. D(H 14,C 7,C 4,C 5) 0.33 -0.000171 0.16 0.49 59. D(H 14,C 7,C 4,C 3) -179.56 -0.000260 0.27 -179.29 60. D(C 8,C 7,C 4,C 5) -179.84 -0.000069 0.08 -179.76 61. D(C 8,C 7,C 4,C 3) 0.26 -0.000158 0.19 0.46 62. D(O 9,C 8,C 7,H 14) 1.12 -0.000194 0.01 1.13 63. D(O 9,C 8,C 7,C 4) -178.70 -0.000296 0.09 -178.61 64. D(C 1,C 8,C 7,H 14) 179.55 0.000297 -0.37 179.18 65. D(C 1,C 8,C 7,C 4) -0.27 0.000195 -0.29 -0.56 66. D(O 9,C 8,C 1,C 2) 178.66 0.000097 -0.10 178.56 67. D(O 9,C 8,C 1,O 0) 0.91 -0.000830 0.88 1.79 68. D(C 7,C 8,C 1,C 2) 0.22 -0.000175 0.28 0.50 69. D(C 7,C 8,C 1,O 0) -177.53 -0.001102 1.25 -176.27 70. D(H 15,O 9,C 8,C 1) 114.51 -0.004117 6.05 120.55 71. D(H 15,O 9,C 8,C 7) -67.05 -0.003657 5.67 -61.38 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.703 %) Internal coordinates : 0.000 s ( 0.860 %) B/P matrices and projection : 0.001 s (26.104 %) Hessian update/contruction : 0.003 s (56.213 %) Making the step : 0.001 s (11.489 %) Converting the step to Cartesian: 0.000 s ( 0.801 %) Storing new data : 0.000 s ( 0.332 %) Checking convergence : 0.000 s ( 0.352 %) Final printing : 0.000 s ( 3.126 %) Total time : 0.005 s Time for energy+gradient : 4.363 s Time for complete geometry iter : 4.987 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.891829 -0.464187 -0.226163 C -1.547347 -0.350185 -0.106406 C -0.759942 -1.501151 0.090142 C 0.636124 -1.409306 0.141658 C 1.264703 -0.150506 0.000295 C 2.741207 -0.038232 0.054330 O 3.350658 1.009097 -0.058491 C 0.482706 1.007738 -0.198391 C -0.913959 0.917099 -0.246565 O -1.698474 2.020809 -0.466786 H -3.360377 0.110477 0.395065 H -1.269561 -2.471487 0.193220 H 1.244469 -2.315562 0.294990 H 3.298599 -1.011513 0.211514 H 0.991936 1.977558 -0.318307 H -1.568914 2.669351 0.239897 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.464766 -0.877186 -0.427387 1 C 6.0000 0 12.011 -2.924061 -0.661755 -0.201078 2 C 6.0000 0 12.011 -1.436083 -2.836765 0.170343 3 C 6.0000 0 12.011 1.202100 -2.663202 0.267695 4 C 6.0000 0 12.011 2.389943 -0.284415 0.000558 5 C 6.0000 0 12.011 5.180130 -0.072248 0.102669 6 O 8.0000 0 15.999 6.331827 1.906917 -0.110533 7 C 6.0000 0 12.011 0.912181 1.904349 -0.374905 8 C 6.0000 0 12.011 -1.727132 1.733065 -0.465941 9 O 8.0000 0 15.999 -3.209650 3.818776 -0.882098 10 H 1.0000 0 1.008 -6.350191 0.208771 0.746565 11 H 1.0000 0 1.008 -2.399122 -4.670433 0.365133 12 H 1.0000 0 1.008 2.351705 -4.375778 0.557450 13 H 1.0000 0 1.008 6.233448 -1.911483 0.399704 14 H 1.0000 0 1.008 1.874487 3.737044 -0.601513 15 H 1.0000 0 1.008 -2.964817 5.044343 0.453340 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.354611490107 0.00000000 0.00000000 C 2 1 0 1.408317822388 119.90002895 0.00000000 C 3 2 1 1.400032508556 120.60034364 176.43976615 C 4 3 2 1.414097582617 119.86574926 0.23009895 C 5 4 3 1.481751633967 120.44684714 179.92912198 O 6 5 4 1.216987492086 124.11394843 180.04144048 C 5 4 3 1.411568594798 119.88370004 359.70709267 C 8 5 4 1.400431273592 120.28067971 0.45992185 O 9 8 5 1.371910174166 121.58447321 181.41465895 H 1 2 3 0.967315804877 111.96150394 126.68228242 H 3 2 1 1.100857147696 118.33362327 356.94124618 H 4 3 2 1.102222557067 120.10204539 180.05297478 H 6 5 4 1.132549960952 115.49036605 0.05929407 H 8 5 4 1.101928337386 118.78128430 180.71988834 H 10 9 8 0.967881021410 110.20148227 298.61228486 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.559844734165 0.00000000 0.00000000 C 2 1 0 2.661334993834 119.90002895 0.00000000 C 3 2 1 2.645678019757 120.60034364 176.43976615 C 4 3 2 2.672257157787 119.86574926 0.23009895 C 5 4 3 2.800104786688 120.44684714 179.92912198 O 6 5 4 2.299773068450 124.11394843 180.04144048 C 5 4 3 2.667478063413 119.88370004 359.70709267 C 8 5 4 2.646431576468 120.28067971 0.45992185 O 9 8 5 2.592534509515 121.58447321 181.41465895 H 1 2 3 1.827961956232 111.96150394 126.68228242 H 3 2 1 2.080318521715 118.33362327 356.94124618 H 4 3 2 2.082898771487 120.10204539 180.05297478 H 6 5 4 2.140209259182 115.49036605 0.05929407 H 8 5 4 2.082342776867 118.78128430 180.71988834 H 10 9 8 1.829030060684 110.20148227 298.61228486 ************************************************************ * 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2788 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7448 la=0 lb=0: 812 shell pairs la=1 lb=0: 1001 shell pairs la=1 lb=1: 323 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 235 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.18 MB left = 4088.82 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.006473799321 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.285e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 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 ... 79663 Total number of batches ... 1254 Average number of points per batch ... 63 Average number of grid points per atom ... 4979 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.8 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 -495.0753148433754518 0.00e+00 1.84e-03 1.75e-02 3.34e-02 0.700 0.1 2 -495.0770971905969304 -1.78e-03 1.63e-03 1.54e-02 2.44e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -495.0784161373052825 -1.32e-03 1.21e-03 1.11e-02 1.73e-02 0.700 0.1 4 -495.0793305514108056 -9.14e-04 2.95e-03 2.63e-02 1.23e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0814672605241071 -2.14e-03 1.73e-04 1.52e-03 1.31e-03 0.1 *** Restarting incremental Fock matrix formation *** 6 -495.0814676548253033 -3.94e-07 4.06e-04 5.15e-03 6.43e-04 0.1 7 -495.0814345244495485 3.31e-05 3.21e-04 4.38e-03 2.07e-03 0.1 8 -495.0814723293931934 -3.78e-05 7.87e-05 6.42e-04 8.00e-05 0.1 9 -495.0814714964502059 8.33e-07 5.26e-05 3.45e-04 2.22e-04 0.1 10 -495.0814725517150805 -1.06e-06 2.72e-05 1.99e-04 3.26e-05 0.1 11 -495.0814724439712222 1.08e-07 1.81e-05 1.52e-04 7.63e-05 0.1 12 -495.0814725822479545 -1.38e-07 6.65e-06 5.44e-05 9.83e-06 0.1 13 -495.0814725739898563 8.26e-09 4.71e-06 3.74e-05 1.96e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.08147258358514 Eh -13471.85176 eV Components: Nuclear Repulsion : 486.00647379932133 Eh 13224.90849 eV Electronic Energy : -981.08794638290647 Eh -26696.76026 eV One Electron Energy: -1638.37603388727939 Eh -44582.47841 eV Two Electron Energy: 657.28808750437292 Eh 17885.71815 eV Virial components: Potential Energy : -985.77313136950534 Eh -26824.25062 eV Kinetic Energy : 490.69165878592025 Eh 13352.39886 eV Virial Ratio : 2.00894617570742 DFT components: N(Alpha) : 36.000005853282 electrons N(Beta) : 36.000005853282 electrons N(Total) : 72.000011706563 electrons E(X) : -62.866084720904 Eh E(C) : -2.431307943353 Eh E(XC) : -65.297392664257 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.2581e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7425e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.7149e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3140e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9565e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.5271e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016809410 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.098281993365 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000395140 -0.000096126 -0.000004627 2 C : -0.000272784 -0.000067949 -0.000011872 3 C : -0.000136716 -0.000348728 0.000036534 4 C : 0.000099037 -0.000343340 0.000051324 5 C : 0.000271058 -0.000042894 0.000015854 6 C : 0.000390174 -0.000001010 0.000019253 7 O : 0.000323915 0.000119738 -0.000000416 8 C : 0.000079625 0.000240122 -0.000036839 9 C : -0.000211610 0.000211426 -0.000044863 10 O : -0.000171106 0.000365485 -0.000053895 11 H : -0.000086043 -0.000008305 0.000005453 12 H : -0.000047399 -0.000112941 0.000011426 13 H : 0.000036280 -0.000123250 0.000018522 14 H : 0.000110979 -0.000002403 0.000005604 15 H : 0.000052357 0.000117627 -0.000018236 16 H : -0.000042628 0.000092549 0.000006778 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 ... 0.0011250528 RMS gradient ... 0.0001623874 MAX gradient ... 0.0003951402 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.003545665 0.016156145 0.001666163 2 C : -0.003898513 -0.002965664 0.000691905 3 C : -0.001371975 0.002074066 0.002687123 4 C : 0.001208148 -0.004153088 0.001046419 5 C : -0.000219252 0.005282960 -0.001162910 6 C : 0.003011964 0.002357430 -0.000013469 7 O : -0.004585918 -0.006608737 0.000574601 8 C : 0.002307027 0.003077403 -0.002255140 9 C : -0.008665011 -0.004442287 -0.003145357 10 O : 0.011878531 0.006314673 0.002584502 11 H : -0.000029234 -0.012188212 -0.000131662 12 H : 0.000781630 -0.001111850 -0.000068898 13 H : -0.000308405 -0.000783776 -0.000007243 14 H : 0.002273138 0.001455126 -0.000083545 15 H : 0.000318139 0.000567650 0.000245734 16 H : -0.006245933 -0.005031839 -0.002628224 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000975385 -0.0000101740 -0.0001216642 Norm of the Cartesian gradient ... 0.0313912862 RMS gradient ... 0.0045309419 MAX gradient ... 0.0161561448 ------- TIMINGS ------- Total SCF gradient time .... 0.413 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.014 sec ( 3.3%) RI-J Coulomb gradient .... 0.106 sec ( 25.7%) XC gradient .... 0.262 sec ( 63.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.098281993 Eh Current gradient norm .... 0.031391286 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 .... 0.836778841 Lowest eigenvalues of augmented Hessian: -0.009353968 0.014058712 0.014063557 0.019619833 0.022091808 Length of the computed step .... 0.654343771 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.009986 iter: 5 x= 0.003520 g= 2777.010897 f(x)= 6.778566 iter: 10 x= -0.018171 g= 18.992962 f(x)= 0.050729 The output lambda is .... -0.018657 (14 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0534051746 Transforming coordinates: Iter 0: RMS(Cart)= 0.0642049256 RMS(Int)= 0.7469510082 Iter 5: RMS(Cart)= 0.0000322896 RMS(Int)= 0.0000248465 Iter 10: RMS(Cart)= 0.0000000369 RMS(Int)= 0.0000000311 done Storing new coordinates .... done The predicted energy change is .... -0.005196841 Previously predicted energy change .... -0.005114158 Actually observed energy change .... -0.005978341 Ratio of predicted to observed change .... 1.168978417 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0059783408 0.0000050000 NO RMS gradient 0.0026815313 0.0001000000 NO MAX gradient 0.0080356525 0.0003000000 NO RMS step 0.0534051746 0.0020000000 NO MAX step 0.2665051290 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0109 Max(Angles) 3.96 Max(Dihed) 15.27 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) 1.3546 -0.003960 -0.0046 1.3500 2. B(C 2,C 1) 1.4083 0.001152 0.0048 1.4131 3. B(C 3,C 2) 1.4000 0.001219 0.0033 1.4033 4. B(C 4,C 3) 1.4141 0.003415 -0.0019 1.4122 5. B(C 5,C 4) 1.4818 0.000503 0.0003 1.4820 6. B(O 6,C 5) 1.2170 -0.008036 -0.0068 1.2101 7. B(C 7,C 4) 1.4116 0.000921 0.0057 1.4172 8. B(C 8,C 7) 1.4004 0.002797 -0.0032 1.3973 9. B(C 8,C 1) 1.4237 -0.000154 0.0087 1.4324 10. B(O 9,C 8) 1.3719 -0.002181 -0.0019 1.3700 11. B(H 10,O 0) 0.9673 -0.007312 0.0036 0.9709 12. B(H 11,C 2) 1.1009 0.000612 -0.0009 1.1000 13. B(H 12,C 3) 1.1022 0.000473 0.0013 1.1035 14. B(H 13,C 5) 1.1325 -0.000145 0.0109 1.1434 15. B(H 14,C 7) 1.1019 0.000620 0.0022 1.1041 16. B(H 15,O 9) 0.9679 -0.006130 0.0018 0.9697 17. A(C 1,O 0,H 10) 111.96 0.007492 -3.96 108.01 18. A(O 0,C 1,C 2) 119.90 0.000180 -0.65 119.25 19. A(C 2,C 1,C 8) 119.50 -0.000538 0.46 119.97 20. A(O 0,C 1,C 8) 120.52 0.000363 0.16 120.67 21. A(C 1,C 2,C 3) 120.60 0.001141 -0.65 119.95 22. A(C 3,C 2,H 11) 121.06 -0.001809 0.82 121.88 23. A(C 1,C 2,H 11) 118.33 0.000667 -0.16 118.17 24. A(C 2,C 3,C 4) 119.87 -0.001133 0.54 120.40 25. A(C 4,C 3,H 12) 120.03 0.001283 -0.51 119.52 26. A(C 2,C 3,H 12) 120.10 -0.000150 -0.03 120.08 27. A(C 5,C 4,C 7) 119.67 0.000183 0.03 119.70 28. A(C 3,C 4,C 7) 119.88 0.000390 -0.27 119.62 29. A(C 3,C 4,C 5) 120.45 -0.000573 0.23 120.68 30. A(O 6,C 5,H 13) 120.40 -0.001422 -0.11 120.29 31. A(C 4,C 5,O 6) 124.11 -0.002931 1.78 125.90 32. A(C 4,C 5,H 13) 115.49 0.004353 -1.68 113.81 33. A(C 8,C 7,H 14) 120.94 0.000463 -0.32 120.62 34. A(C 4,C 7,H 14) 118.78 0.000361 -0.13 118.66 35. A(C 4,C 7,C 8) 120.28 -0.000824 0.45 120.73 36. A(C 7,C 8,O 9) 121.58 -0.004983 1.76 123.34 37. A(C 1,C 8,O 9) 118.52 0.004013 -1.24 117.29 38. A(C 1,C 8,C 7) 119.86 0.000966 -0.53 119.34 39. A(C 8,O 9,H 15) 110.20 0.004021 -2.37 107.84 40. D(C 2,C 1,O 0,H 10) 126.68 -0.007541 15.27 141.95 41. D(C 8,C 1,O 0,H 10) -56.58 -0.007464 14.85 -41.73 42. D(H 11,C 2,C 1,C 8) -179.83 0.000165 -0.26 -180.09 43. D(C 3,C 2,C 1,O 0) 176.44 0.000274 -0.75 175.69 44. D(H 11,C 2,C 1,O 0) -3.06 0.000271 -0.68 -3.74 45. D(C 3,C 2,C 1,C 8) -0.33 0.000168 -0.33 -0.66 46. D(C 4,C 3,C 2,C 1) 0.23 -0.000054 0.12 0.35 47. D(H 12,C 3,C 2,H 11) -0.46 0.000024 -0.08 -0.54 48. D(C 4,C 3,C 2,H 11) 179.71 -0.000038 0.05 179.76 49. D(H 12,C 3,C 2,C 1) -179.95 0.000008 -0.00 -179.95 50. D(C 7,C 4,C 3,C 2) -0.29 0.000006 -0.03 -0.32 51. D(C 5,C 4,C 3,H 12) 0.11 -0.000085 0.15 0.26 52. D(C 7,C 4,C 3,H 12) 179.88 -0.000054 0.10 179.99 53. D(C 5,C 4,C 3,C 2) 179.93 -0.000026 0.02 179.95 54. D(H 13,C 5,C 4,C 7) -179.72 -0.000023 0.01 -179.71 55. D(H 13,C 5,C 4,C 3) 0.06 0.000009 -0.04 0.02 56. D(O 6,C 5,C 4,C 7) 0.26 -0.000114 0.27 0.53 57. D(O 6,C 5,C 4,C 3) -179.96 -0.000082 0.22 -179.74 58. D(H 14,C 7,C 4,C 5) 0.50 -0.000040 0.08 0.58 59. D(H 14,C 7,C 4,C 3) -179.28 -0.000069 0.13 -179.15 60. D(C 8,C 7,C 4,C 5) -179.76 -0.000051 0.10 -179.66 61. D(C 8,C 7,C 4,C 3) 0.46 -0.000080 0.15 0.61 62. D(O 9,C 8,C 7,H 14) 1.15 0.000263 -0.45 0.70 63. D(O 9,C 8,C 7,C 4) -178.59 0.000274 -0.47 -179.05 64. D(C 1,C 8,C 7,H 14) 179.18 0.000180 -0.35 178.83 65. D(C 1,C 8,C 7,C 4) -0.56 0.000192 -0.36 -0.92 66. D(O 9,C 8,C 1,C 2) 178.58 -0.000492 0.61 179.18 67. D(O 9,C 8,C 1,O 0) 1.83 -0.000592 1.07 2.90 68. D(C 7,C 8,C 1,C 2) 0.49 -0.000237 0.45 0.94 69. D(C 7,C 8,C 1,O 0) -176.26 -0.000337 0.91 -175.35 70. D(H 15,O 9,C 8,C 1) 120.56 -0.004543 9.09 129.65 71. D(H 15,O 9,C 8,C 7) -61.39 -0.004680 9.20 -52.19 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.284 %) Internal coordinates : 0.000 s ( 0.305 %) B/P matrices and projection : 0.000 s ( 8.142 %) Hessian update/contruction : 0.000 s ( 2.904 %) Making the step : 0.001 s (13.381 %) Converting the step to Cartesian: 0.000 s ( 1.056 %) Storing new data : 0.000 s ( 0.345 %) Checking convergence : 0.000 s ( 0.365 %) Final printing : 0.004 s (73.157 %) Total time : 0.005 s Time for energy+gradient : 4.311 s Time for complete geometry iter : 4.935 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.890612 -0.508258 -0.201504 C -1.552888 -0.372575 -0.080413 C -0.756002 -1.524531 0.106000 C 0.642196 -1.410613 0.142822 C 1.260380 -0.148764 0.001938 C 2.736381 -0.021231 0.040852 O 3.362603 1.008850 -0.065155 C 0.460421 1.006197 -0.184323 C -0.933236 0.911555 -0.217370 O -1.756805 1.988785 -0.412811 H -3.310777 0.234229 0.262079 H -1.262735 -2.495349 0.209293 H 1.266592 -2.308866 0.287486 H 3.281838 -1.014992 0.190243 H 0.960816 1.982740 -0.307048 H -1.508172 2.672823 0.227912 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.462466 -0.960468 -0.380787 1 C 6.0000 0 12.011 -2.934532 -0.704065 -0.151958 2 C 6.0000 0 12.011 -1.428637 -2.880945 0.200311 3 C 6.0000 0 12.011 1.213575 -2.665673 0.269894 4 C 6.0000 0 12.011 2.381773 -0.281124 0.003661 5 C 6.0000 0 12.011 5.171010 -0.040121 0.077200 6 O 8.0000 0 15.999 6.354399 1.906451 -0.123126 7 C 6.0000 0 12.011 0.870070 1.901437 -0.348321 8 C 6.0000 0 12.011 -1.763560 1.722589 -0.410771 9 O 8.0000 0 15.999 -3.319880 3.758260 -0.780100 10 H 1.0000 0 1.008 -6.256462 0.442628 0.495258 11 H 1.0000 0 1.008 -2.386223 -4.715526 0.395507 12 H 1.0000 0 1.008 2.393512 -4.363124 0.543271 13 H 1.0000 0 1.008 6.201775 -1.918057 0.359507 14 H 1.0000 0 1.008 1.815678 3.746836 -0.580236 15 H 1.0000 0 1.008 -2.850033 5.050904 0.430691 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.350029736440 0.00000000 0.00000000 C 2 1 0 1.413073920520 119.25508073 0.00000000 C 3 2 1 1.403314152350 119.94487063 175.68532388 C 4 3 2 1.412183489723 120.40255174 0.35066692 C 5 4 3 1.482011397742 120.68038219 179.95599020 O 6 5 4 1.210148654016 125.89672647 180.25646644 C 5 4 3 1.417237707311 119.61750985 359.68171138 C 8 5 4 1.397257813488 120.72403959 0.61050260 O 9 8 5 1.369995700075 123.34729061 180.94930472 H 1 2 3 0.970944716218 108.00577188 141.94995178 H 3 2 1 1.099970965509 118.16995612 356.25433078 H 4 3 2 1.103474327262 120.07559251 180.04790190 H 6 5 4 1.143416778540 113.81261569 0.00000000 H 8 5 4 1.104125064508 118.65727345 180.85620277 H 10 9 8 0.969665680962 107.83531779 307.81267542 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.551186474521 0.00000000 0.00000000 C 2 1 0 2.670322716768 119.25508073 0.00000000 C 3 2 1 2.651879427797 119.94487063 175.68532388 C 4 3 2 2.668640046422 120.40255174 0.35066692 C 5 4 3 2.800595669083 120.68038219 179.95599020 O 6 5 4 2.286849537423 125.89672647 180.25646644 C 5 4 3 2.678191133484 119.61750985 359.68171138 C 8 5 4 2.640434605974 120.72403959 0.61050260 O 9 8 5 2.588916677792 123.34729061 180.94930472 H 1 2 3 1.834819604830 108.00577188 141.94995178 H 3 2 1 2.078643880077 118.16995612 356.25433078 H 4 3 2 2.085264274338 120.07559251 180.04790190 H 6 5 4 2.160744568371 113.81261569 0.00000000 H 8 5 4 2.086493989519 118.65727345 180.85620277 H 10 9 8 1.832402578480 107.83531779 307.81267542 ************************************************************ * 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2787 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7450 la=0 lb=0: 813 shell pairs la=1 lb=0: 999 shell pairs la=1 lb=1: 324 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.18 MB left = 4088.82 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.811311837273 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.345e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 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 ... 79658 Total number of batches ... 1254 Average number of points per batch ... 63 Average number of grid points per atom ... 4979 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.8 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 -495.0745887272819914 0.00e+00 2.17e-03 2.33e-02 4.63e-02 0.700 0.1 2 -495.0783195892633444 -3.73e-03 1.96e-03 2.08e-02 3.37e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -495.0810876983800313 -2.77e-03 1.48e-03 1.52e-02 2.44e-02 0.700 0.1 4 -495.0830087401060950 -1.92e-03 3.59e-03 3.62e-02 1.70e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0874840904587586 -4.48e-03 1.83e-04 1.13e-03 9.51e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -495.0874857187226894 -1.63e-06 3.56e-04 4.42e-03 4.94e-04 0.1 7 -495.0874622464095296 2.35e-05 2.78e-04 3.80e-03 1.61e-03 0.1 8 -495.0874896265285656 -2.74e-05 8.03e-05 5.77e-04 8.12e-05 0.1 9 -495.0874887693582309 8.57e-07 5.26e-05 3.17e-04 1.55e-04 0.1 10 -495.0874898689045835 -1.10e-06 2.24e-05 1.66e-04 3.04e-05 0.1 11 -495.0874897956469454 7.33e-08 1.54e-05 1.17e-04 6.94e-05 0.1 12 -495.0874898859252085 -9.03e-08 6.77e-06 4.62e-05 6.82e-06 0.1 13 -495.0874898801277482 5.80e-09 4.46e-06 3.74e-05 1.45e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.08748988708788 Eh -13472.01550 eV Components: Nuclear Repulsion : 485.81131183727274 Eh 13219.59787 eV Electronic Energy : -980.89880172436062 Eh -26691.61337 eV One Electron Energy: -1637.83269767548131 Eh -44567.69348 eV Two Electron Energy: 656.93389595112069 Eh 17876.08011 eV Virial components: Potential Energy : -985.75965248027865 Eh -26823.88384 eV Kinetic Energy : 490.67216259319082 Eh 13351.86834 eV Virial Ratio : 2.00899852820376 DFT components: N(Alpha) : 36.000015714041 electrons N(Beta) : 36.000015714041 electrons N(Total) : 72.000031428081 electrons E(X) : -62.856865856663 Eh E(C) : -2.431287661798 Eh E(XC) : -65.288153518462 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.7975e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7416e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.4559e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.5076e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4484e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.3744e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016804165 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.104294052030 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000393355 -0.000093913 -0.000005172 2 C : -0.000272624 -0.000070621 -0.000008983 3 C : -0.000134210 -0.000352556 0.000038015 4 C : 0.000103816 -0.000341986 0.000049413 5 C : 0.000273166 -0.000041107 0.000013355 6 C : 0.000389297 0.000001490 0.000015110 7 O : 0.000325128 0.000118862 -0.000002256 8 C : 0.000076147 0.000243374 -0.000035520 9 C : -0.000214996 0.000212000 -0.000039703 10 O : -0.000180215 0.000356840 -0.000047673 11 H : -0.000081222 -0.000007551 0.000000082 12 H : -0.000047278 -0.000112581 0.000011872 13 H : 0.000037594 -0.000122509 0.000017671 14 H : 0.000110646 -0.000001528 0.000004463 15 H : 0.000050484 0.000118592 -0.000018289 16 H : -0.000042377 0.000093195 0.000007616 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 ... 0.0011244173 RMS gradient ... 0.0001622957 MAX gradient ... 0.0003933548 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.003160339 0.009096735 -0.006369143 2 C : -0.009809660 0.001340279 0.004636949 3 C : -0.003010286 -0.005320198 0.003524149 4 C : 0.002134241 -0.000948330 0.000123667 5 C : 0.002807146 -0.001568514 0.000157436 6 C : 0.004532598 0.019797877 -0.002717747 7 O : -0.006269329 -0.016006669 0.001905440 8 C : -0.000128302 0.000864793 -0.002531620 9 C : -0.006111029 0.008737095 -0.001943016 10 O : 0.009164205 0.003647689 -0.002471176 11 H : 0.003203019 -0.010391628 0.004700606 12 H : 0.000081943 -0.000512009 -0.000087443 13 H : 0.000324000 -0.001026201 0.000079884 14 H : 0.003568344 -0.002675962 0.000657974 15 H : 0.000201372 0.001548990 -0.000020803 16 H : -0.003848603 -0.006583946 0.000354841 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000506321 -0.0000773713 0.0000571728 Norm of the Cartesian gradient ... 0.0385791077 RMS gradient ... 0.0055684146 MAX gradient ... 0.0197978771 ------- TIMINGS ------- Total SCF gradient time .... 0.424 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.017 sec ( 4.1%) RI-J Coulomb gradient .... 0.106 sec ( 25.0%) XC gradient .... 0.259 sec ( 61.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.104294052 Eh Current gradient norm .... 0.038579108 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 .... 0.770442744 Lowest eigenvalues of augmented Hessian: -0.010918087 0.013946495 0.014059489 0.014248336 0.022203061 Length of the computed step .... 0.827458241 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.002923 iter: 5 x= -0.003338 g= 2462.016808 f(x)= 5.656233 iter: 10 x= -0.014275 g= 51.388084 f(x)= 0.008632 The output lambda is .... -0.014277 (13 iterations) The final length of the internal step .... 0.548532403 Converting the step to Cartesian space: Initial RMS(Int)= 0.0650988194 Transforming coordinates: Iter 0: RMS(Cart)= 0.0793348672 RMS(Int)= 1.6655123895 Iter 5: RMS(Cart)= 0.0000694776 RMS(Int)= 0.0000534680 Iter 10: RMS(Cart)= 0.0000001458 RMS(Int)= 0.0000001210 done Storing new coordinates .... done The predicted energy change is .... 0.015093126 Previously predicted energy change .... -0.005196841 Actually observed energy change .... -0.006012059 Ratio of predicted to observed change .... 1.156867983 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0060120587 0.0000050000 NO RMS gradient 0.0034304120 0.0001000000 NO MAX gradient 0.0170366136 0.0003000000 NO RMS step 0.0650988194 0.0020000000 NO MAX step 0.3000000000 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0086 Max(Angles) 4.20 Max(Dihed) 17.19 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3500 -0.006026 -0.0020 1.3480 2. B(C 2,C 1) 1.4131 0.005167 0.0013 1.4143 3. B(C 3,C 2) 1.4033 0.004065 0.0007 1.4041 4. B(C 4,C 3) 1.4122 0.003182 -0.0036 1.4086 5. B(C 5,C 4) 1.4820 0.001916 -0.0023 1.4797 6. B(O 6,C 5) 1.2101 -0.017037 0.0008 1.2110 7. B(C 7,C 4) 1.4172 0.004400 0.0036 1.4209 8. B(C 8,C 7) 1.3973 0.003036 -0.0059 1.3913 9. B(C 8,C 1) 1.4324 0.006102 0.0045 1.4369 10. B(O 9,C 8) 1.3700 -0.005202 0.0024 1.3724 11. B(H 10,O 0) 0.9709 -0.007086 0.0086 0.9796 12. B(H 11,C 2) 1.1000 0.000406 -0.0012 1.0988 13. B(H 12,C 3) 1.1035 0.001029 0.0003 1.1038 14. B(H 13,C 5) 1.1434 0.004114 0.0067 1.1501 15. B(H 14,C 7) 1.1041 0.001464 0.0010 1.1051 16. B(H 15,O 9) 0.9697 -0.005397 0.0043 0.9740 17. A(C 1,O 0,H 10) 108.01 -0.000697 -4.20 103.81 18. A(O 0,C 1,C 2) 119.26 -0.003579 -0.16 119.10 19. A(C 2,C 1,C 8) 119.97 0.000384 0.48 120.44 20. A(O 0,C 1,C 8) 120.68 0.003160 -0.33 120.34 21. A(C 1,C 2,C 3) 119.94 -0.000458 -0.70 119.24 22. A(C 3,C 2,H 11) 121.88 -0.000079 0.91 122.80 23. A(C 1,C 2,H 11) 118.17 0.000536 -0.21 117.96 24. A(C 2,C 3,C 4) 120.40 0.000378 0.54 120.95 25. A(C 4,C 3,H 12) 119.52 0.000143 -0.57 118.95 26. A(C 2,C 3,H 12) 120.08 -0.000520 0.03 120.11 27. A(C 5,C 4,C 7) 119.70 0.000184 0.02 119.72 28. A(C 3,C 4,C 7) 119.62 -0.000225 -0.24 119.38 29. A(C 3,C 4,C 5) 120.68 0.000041 0.22 120.90 30. A(O 6,C 5,H 13) 120.29 -0.003598 0.35 120.64 31. A(C 4,C 5,O 6) 125.90 0.003228 1.44 127.34 32. A(C 4,C 5,H 13) 113.81 0.000369 -1.79 112.02 33. A(C 8,C 7,H 14) 120.62 -0.001210 -0.13 120.48 34. A(C 4,C 7,H 14) 118.66 -0.000145 -0.13 118.53 35. A(C 4,C 7,C 8) 120.72 0.001354 0.26 120.98 36. A(C 7,C 8,O 9) 123.35 -0.002297 2.28 125.63 37. A(C 1,C 8,O 9) 117.29 0.003712 -1.93 115.37 38. A(C 1,C 8,C 7) 119.34 -0.001430 -0.35 118.99 39. A(C 8,O 9,H 15) 107.84 -0.002427 -2.11 105.73 40. D(C 2,C 1,O 0,H 10) 141.95 -0.007973 17.19 159.14 41. D(C 8,C 1,O 0,H 10) -41.73 -0.008579 17.19 -24.54 42. D(H 11,C 2,C 1,C 8) 179.91 0.000287 -0.67 179.24 43. D(C 3,C 2,C 1,O 0) 175.69 -0.000295 0.00 175.69 44. D(H 11,C 2,C 1,O 0) -3.75 -0.000209 -0.09 -3.84 45. D(C 3,C 2,C 1,C 8) -0.66 0.000201 -0.57 -1.23 46. D(C 4,C 3,C 2,C 1) 0.35 -0.000039 0.20 0.55 47. D(H 12,C 3,C 2,H 11) -0.54 -0.000069 0.07 -0.47 48. D(C 4,C 3,C 2,H 11) 179.76 -0.000125 0.29 180.05 49. D(H 12,C 3,C 2,C 1) -179.95 0.000017 -0.02 -179.97 50. D(C 7,C 4,C 3,C 2) -0.32 -0.000065 0.07 -0.25 51. D(C 5,C 4,C 3,H 12) 0.26 -0.000059 0.19 0.44 52. D(C 7,C 4,C 3,H 12) 179.98 -0.000118 0.28 180.26 53. D(C 5,C 4,C 3,C 2) 179.96 -0.000006 -0.03 179.93 54. D(H 13,C 5,C 4,C 7) -179.70 -0.000135 0.51 -179.19 55. D(H 13,C 5,C 4,C 3) 0.02 -0.000195 0.60 0.62 56. D(O 6,C 5,C 4,C 7) 0.53 0.000139 -0.40 0.13 57. D(O 6,C 5,C 4,C 3) -179.74 0.000079 -0.31 -180.05 58. D(H 14,C 7,C 4,C 5) 0.58 0.000084 -0.02 0.57 59. D(H 14,C 7,C 4,C 3) -179.14 0.000142 -0.11 -179.26 60. D(C 8,C 7,C 4,C 5) -179.66 -0.000042 0.15 -179.52 61. D(C 8,C 7,C 4,C 3) 0.61 0.000017 0.05 0.66 62. D(O 9,C 8,C 7,H 14) 0.70 0.000529 -0.94 -0.24 63. D(O 9,C 8,C 7,C 4) -179.05 0.000655 -1.11 -180.16 64. D(C 1,C 8,C 7,H 14) 178.83 0.000033 -0.25 178.59 65. D(C 1,C 8,C 7,C 4) -0.92 0.000158 -0.41 -1.33 66. D(O 9,C 8,C 1,C 2) 179.19 -0.000840 1.43 180.61 67. D(O 9,C 8,C 1,O 0) 2.89 -0.000086 0.91 3.80 68. D(C 7,C 8,C 1,C 2) 0.94 -0.000269 0.67 1.61 69. D(C 7,C 8,C 1,O 0) -175.35 0.000486 0.15 -175.20 70. D(H 15,O 9,C 8,C 1) 129.64 -0.004277 12.82 142.47 71. D(H 15,O 9,C 8,C 7) -52.19 -0.004851 13.52 -38.66 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.279 %) Internal coordinates : 0.000 s ( 0.279 %) B/P matrices and projection : 0.000 s ( 7.329 %) Hessian update/contruction : 0.000 s ( 2.868 %) Making the step : 0.001 s (11.432 %) Converting the step to Cartesian: 0.000 s ( 0.996 %) Storing new data : 0.000 s ( 0.299 %) Checking convergence : 0.000 s ( 0.398 %) Final printing : 0.004 s (76.120 %) Total time : 0.005 s Time for energy+gradient : 4.246 s Time for complete geometry iter : 4.886 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.889973 -0.538080 -0.155666 C -1.553859 -0.395503 -0.047510 C -0.750619 -1.546906 0.124071 C 0.646788 -1.411670 0.143548 C 1.254231 -0.148269 0.006017 C 2.726952 -0.006730 0.028267 O 3.368342 1.014733 -0.079862 C 0.438410 1.003126 -0.160081 C -0.949132 0.901667 -0.174870 O -1.825758 1.946933 -0.324989 H -3.239409 0.345704 0.081693 H -1.256239 -2.516781 0.229065 H 1.287254 -2.300791 0.276296 H 3.255750 -1.020282 0.154185 H 0.930033 1.985689 -0.279241 H -1.442770 2.687161 0.179078 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.461258 -1.016824 -0.294165 1 C 6.0000 0 12.011 -2.936368 -0.747392 -0.089780 2 C 6.0000 0 12.011 -1.418465 -2.923228 0.234460 3 C 6.0000 0 12.011 1.222252 -2.667671 0.271266 4 C 6.0000 0 12.011 2.370153 -0.280189 0.011370 5 C 6.0000 0 12.011 5.153192 -0.012717 0.053416 6 O 8.0000 0 15.999 6.365244 1.917568 -0.150917 7 C 6.0000 0 12.011 0.828475 1.895633 -0.302510 8 C 6.0000 0 12.011 -1.793599 1.703904 -0.330457 9 O 8.0000 0 15.999 -3.450183 3.679171 -0.614141 10 H 1.0000 0 1.008 -6.121596 0.653285 0.154378 11 H 1.0000 0 1.008 -2.373947 -4.756027 0.432870 12 H 1.0000 0 1.008 2.432557 -4.347865 0.522125 13 H 1.0000 0 1.008 6.152476 -1.928053 0.291368 14 H 1.0000 0 1.008 1.757508 3.752408 -0.527688 15 H 1.0000 0 1.008 -2.726441 5.077998 0.338408 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.348045776652 0.00000000 0.00000000 C 2 1 0 1.414342037614 119.11265217 0.00000000 C 3 2 1 1.404070476305 119.24216644 175.59457086 C 4 3 2 1.408575098573 120.94633878 0.52592318 C 5 4 3 1.479674250541 120.90051407 179.92818779 O 6 5 4 1.210974748365 127.33704608 179.94316608 C 5 4 3 1.420866964074 119.38222760 359.74234609 C 8 5 4 1.391324748386 120.98143095 0.66779406 O 9 8 5 1.372439753197 125.63525937 179.82627960 H 1 2 3 0.979550060449 103.81022051 158.90704637 H 3 2 1 1.098787279352 117.95872075 356.07020218 H 4 3 2 1.103790685417 120.10406087 180.01686153 H 6 5 4 1.150117826401 112.02218980 0.62154014 H 8 5 4 1.105134752697 118.53222949 180.74768934 H 10 9 8 0.974012368571 105.72654952 321.35042390 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.547437333861 0.00000000 0.00000000 C 2 1 0 2.672719110783 119.11265217 0.00000000 C 3 2 1 2.653308672940 119.24216644 175.59457086 C 4 3 2 2.661821175363 120.94633878 0.52592318 C 5 4 3 2.796179100938 120.90051407 179.92818779 O 6 5 4 2.288410629504 127.33704608 179.94316608 C 5 4 3 2.685049434836 119.38222760 359.74234609 C 8 5 4 2.629222737797 120.98143095 0.66779406 O 9 8 5 2.593535268849 125.63525937 179.82627960 H 1 2 3 1.851081348715 103.81022051 158.90704637 H 3 2 1 2.076407037411 117.95872075 356.07020218 H 4 3 2 2.085862104611 120.10406087 180.01686153 H 6 5 4 2.173407713640 112.02218980 0.62154014 H 8 5 4 2.088402023677 118.53222949 180.74768934 H 10 9 8 1.840616627650 105.72654952 321.35042390 ************************************************************ * 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2786 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7462 la=0 lb=0: 813 shell pairs la=1 lb=0: 997 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.18 MB left = 4088.82 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.102009229065 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.365e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 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 ... 79641 Total number of batches ... 1252 Average number of points per batch ... 63 Average number of grid points per atom ... 4978 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.8 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 -495.0740077409563469 0.00e+00 2.47e-03 3.21e-02 6.42e-02 0.700 0.1 2 -495.0795105045012292 -5.50e-03 2.23e-03 2.87e-02 4.67e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -495.0835831895219030 -4.07e-03 1.69e-03 2.10e-02 3.36e-02 0.700 0.1 4 -495.0864061914510899 -2.82e-03 4.09e-03 5.00e-02 2.36e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0929897601628795 -6.58e-03 1.86e-04 1.10e-03 9.93e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -495.0929930670442332 -3.31e-06 2.33e-04 1.61e-03 2.20e-04 0.1 7 -495.0929847704026656 8.30e-06 1.71e-04 1.72e-03 6.08e-04 0.1 8 -495.0929959477245461 -1.12e-05 1.06e-04 1.24e-03 1.15e-04 0.1 9 -495.0929942276096085 1.72e-06 7.53e-05 8.37e-04 2.97e-04 0.1 10 -495.0929962777984770 -2.05e-06 2.07e-05 1.44e-04 2.57e-05 0.1 11 -495.0929962248948755 5.29e-08 1.34e-05 1.06e-04 6.26e-05 0.1 12 -495.0929962959239106 -7.10e-08 7.79e-06 6.43e-05 9.10e-06 0.1 13 -495.0929962858371596 1.01e-08 5.23e-06 5.58e-05 2.32e-05 0.1 14 -495.0929962972280123 -1.14e-08 2.69e-06 1.59e-05 3.34e-06 0.1 15 -495.0929962928739201 4.35e-09 1.60e-06 7.39e-06 4.70e-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 : -495.09299629775768 Eh -13472.16534 eV Components: Nuclear Repulsion : 486.10200922906535 Eh 13227.50814 eV Electronic Energy : -981.19500552682302 Eh -26699.67349 eV One Electron Energy: -1638.25312108116736 Eh -44579.13378 eV Two Electron Energy: 657.05811555434434 Eh 17879.46030 eV Virial components: Potential Energy : -985.74243405660036 Eh -26823.41531 eV Kinetic Energy : 490.64943775884262 Eh 13351.24997 eV Virial Ratio : 2.00905648350320 DFT components: N(Alpha) : 36.000027467588 electrons N(Beta) : 36.000027467588 electrons N(Total) : 72.000054935176 electrons E(X) : -62.848007548474 Eh E(C) : -2.431762904744 Eh E(XC) : -65.279770453219 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.3541e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.3922e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6008e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.9278e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.7049e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1423e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016822767 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.109819064946 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000390039 -0.000088770 -0.000007780 2 C : -0.000272111 -0.000072423 -0.000005439 3 C : -0.000131418 -0.000356233 0.000038494 4 C : 0.000108608 -0.000340121 0.000045841 5 C : 0.000274373 -0.000039515 0.000010071 6 C : 0.000389108 0.000003837 0.000010111 7 O : 0.000325915 0.000119217 -0.000005825 8 C : 0.000074247 0.000245374 -0.000032314 9 C : -0.000218889 0.000210956 -0.000032578 10 O : -0.000194152 0.000344939 -0.000040068 11 H : -0.000077349 -0.000006451 -0.000002911 12 H : -0.000047184 -0.000112679 0.000012277 13 H : 0.000039144 -0.000121885 0.000016455 14 H : 0.000110776 -0.000001226 0.000002826 15 H : 0.000049871 0.000119738 -0.000017377 16 H : -0.000040901 0.000095240 0.000008216 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 ... 0.0011225254 RMS gradient ... 0.0001620226 MAX gradient ... 0.0003900386 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000855427 -0.004896595 -0.009569349 2 C : -0.010625324 0.007490090 0.005869010 3 C : -0.003441702 -0.010394394 0.003422897 4 C : 0.001745463 0.003183461 -0.001196241 5 C : 0.004755294 -0.008039098 0.000807878 6 C : 0.002092796 0.025841307 -0.001622102 7 O : -0.003221049 -0.014927523 0.001242351 8 C : -0.002475487 -0.003096157 -0.001981667 9 C : 0.000230860 0.017888003 -0.000908469 10 O : -0.000196936 0.000244785 -0.005430427 11 H : 0.006391070 -0.003200178 0.006145155 12 H : -0.000693347 0.000455088 0.000043556 13 H : 0.000666855 -0.000692798 0.000136489 14 H : 0.002811474 -0.006041254 0.000300692 15 H : -0.000353345 0.001805954 -0.000325466 16 H : 0.001457951 -0.005620692 0.003065693 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000650942 -0.0000790119 -0.0000091175 Norm of the Cartesian gradient ... 0.0448891970 RMS gradient ... 0.0064791975 MAX gradient ... 0.0258413065 ------- TIMINGS ------- Total SCF gradient time .... 0.413 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.015 sec ( 3.7%) RI-J Coulomb gradient .... 0.105 sec ( 25.4%) XC gradient .... 0.261 sec ( 63.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.109819065 Eh Current gradient norm .... 0.044889197 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 .... 0.902725959 Lowest eigenvalues of augmented Hessian: -0.004728152 0.013131165 0.014059498 0.015097026 0.020348319 Length of the computed step .... 0.476574357 The final length of the internal step .... 0.476574357 Converting the step to Cartesian space: Initial RMS(Int)= 0.0565589705 Transforming coordinates: Iter 0: RMS(Cart)= 0.0651159077 RMS(Int)= 1.6637156879 Iter 5: RMS(Cart)= 0.0000293470 RMS(Int)= 0.0000236134 Iter 10: RMS(Cart)= 0.0000000306 RMS(Int)= 0.0000000263 done Storing new coordinates .... done The predicted energy change is .... -0.002901013 Previously predicted energy change .... 0.015093126 Actually observed energy change .... -0.005525013 Ratio of predicted to observed change .... 0.366061529 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0055250129 0.0000050000 NO RMS gradient 0.0038232626 0.0001000000 NO MAX gradient 0.0144081309 0.0003000000 NO RMS step 0.0565589705 0.0020000000 NO MAX step 0.2799965249 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0057 Max(Angles) 1.41 Max(Dihed) 16.04 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) 1.3480 -0.006052 0.0015 1.3495 2. B(C 2,C 1) 1.4143 0.006297 -0.0021 1.4122 3. B(C 3,C 2) 1.4041 0.004474 -0.0013 1.4028 4. B(C 4,C 3) 1.4086 0.000935 -0.0015 1.4071 5. B(C 5,C 4) 1.4797 0.002140 -0.0029 1.4768 6. B(O 6,C 5) 1.2110 -0.014408 0.0029 1.2139 7. B(C 7,C 4) 1.4209 0.005417 0.0002 1.4211 8. B(C 8,C 7) 1.3913 0.001412 -0.0038 1.3875 9. B(C 8,C 1) 1.4369 0.008931 -0.0018 1.4350 10. B(O 9,C 8) 1.3724 -0.004641 0.0030 1.3755 11. B(H 10,O 0) 0.9796 -0.003678 0.0057 0.9853 12. B(H 11,C 2) 1.0988 -0.000078 -0.0003 1.0985 13. B(H 12,C 3) 1.1038 0.000961 -0.0003 1.1035 14. B(H 13,C 5) 1.1501 0.006649 -0.0020 1.1481 15. B(H 14,C 7) 1.1051 0.001484 -0.0002 1.1049 16. B(H 15,O 9) 0.9740 -0.002113 0.0017 0.9757 17. A(C 1,O 0,H 10) 103.81 -0.010696 -1.07 102.74 18. A(O 0,C 1,C 2) 119.11 -0.006921 0.70 119.82 19. A(C 2,C 1,C 8) 120.44 0.001675 0.08 120.52 20. A(O 0,C 1,C 8) 120.37 0.005189 -0.75 119.62 21. A(C 1,C 2,C 3) 119.24 -0.002005 -0.26 118.98 22. A(C 3,C 2,H 11) 122.80 0.001848 0.35 123.15 23. A(C 1,C 2,H 11) 117.96 0.000155 -0.09 117.87 24. A(C 2,C 3,C 4) 120.95 0.001685 0.19 121.14 25. A(C 4,C 3,H 12) 118.95 -0.000983 -0.26 118.69 26. A(C 2,C 3,H 12) 120.10 -0.000702 0.07 120.17 27. A(C 5,C 4,C 7) 119.72 0.000152 -0.02 119.70 28. A(C 3,C 4,C 7) 119.38 -0.000863 -0.02 119.36 29. A(C 3,C 4,C 5) 120.90 0.000712 0.03 120.93 30. A(O 6,C 5,H 13) 120.64 -0.003749 0.43 121.06 31. A(C 4,C 5,O 6) 127.34 0.008119 0.06 127.39 32. A(C 4,C 5,H 13) 112.02 -0.004378 -0.49 111.54 33. A(C 8,C 7,H 14) 120.49 -0.002873 0.28 120.77 34. A(C 4,C 7,H 14) 118.53 -0.000506 -0.07 118.47 35. A(C 4,C 7,C 8) 120.98 0.003379 -0.22 120.76 36. A(C 7,C 8,O 9) 125.64 0.001709 1.21 126.84 37. A(C 1,C 8,O 9) 115.37 0.002158 -1.41 113.96 38. A(C 1,C 8,C 7) 118.99 -0.003872 0.22 119.21 39. A(C 8,O 9,H 15) 105.73 -0.009512 0.03 105.76 40. D(C 2,C 1,O 0,H 10) 158.91 -0.005263 14.39 173.30 41. D(C 8,C 1,O 0,H 10) -24.31 -0.006381 16.04 -8.27 42. D(H 11,C 2,C 1,C 8) 179.29 0.000193 -0.46 178.83 43. D(C 3,C 2,C 1,O 0) 175.59 -0.001034 1.58 177.18 44. D(H 11,C 2,C 1,O 0) -3.93 -0.000811 1.15 -2.78 45. D(C 3,C 2,C 1,C 8) -1.18 -0.000030 -0.03 -1.21 46. D(C 4,C 3,C 2,C 1) 0.53 0.000063 -0.04 0.48 47. D(H 12,C 3,C 2,H 11) -0.48 -0.000199 0.36 -0.13 48. D(C 4,C 3,C 2,H 11) -179.97 -0.000181 0.40 -179.58 49. D(H 12,C 3,C 2,C 1) -179.98 0.000045 -0.08 -180.07 50. D(C 7,C 4,C 3,C 2) -0.26 -0.000102 0.12 -0.14 51. D(C 5,C 4,C 3,H 12) 0.43 -0.000025 0.15 0.59 52. D(C 7,C 4,C 3,H 12) -179.75 -0.000085 0.16 -179.60 53. D(C 5,C 4,C 3,C 2) 179.93 -0.000041 0.12 180.05 54. D(H 13,C 5,C 4,C 7) -179.19 0.000455 -2.20 -181.39 55. D(H 13,C 5,C 4,C 3) 0.62 0.000393 -2.19 -1.57 56. D(O 6,C 5,C 4,C 7) 0.13 -0.000407 2.38 2.51 57. D(O 6,C 5,C 4,C 3) 179.94 -0.000470 2.38 182.32 58. D(H 14,C 7,C 4,C 5) 0.56 0.000122 -0.01 0.55 59. D(H 14,C 7,C 4,C 3) -179.25 0.000181 -0.01 -179.27 60. D(C 8,C 7,C 4,C 5) -179.52 0.000076 -0.13 -179.65 61. D(C 8,C 7,C 4,C 3) 0.67 0.000134 -0.14 0.53 62. D(O 9,C 8,C 7,H 14) -0.26 0.000231 0.05 -0.21 63. D(O 9,C 8,C 7,C 4) 179.83 0.000276 0.18 180.00 64. D(C 1,C 8,C 7,H 14) 178.61 -0.000083 -0.05 178.56 65. D(C 1,C 8,C 7,C 4) -1.31 -0.000038 0.08 -1.23 66. D(O 9,C 8,C 1,C 2) -179.45 -0.000288 -0.11 -179.56 67. D(O 9,C 8,C 1,O 0) 3.82 0.001121 -1.72 2.10 68. D(C 7,C 8,C 1,C 2) 1.58 -0.000010 0.01 1.59 69. D(C 7,C 8,C 1,O 0) -175.16 0.001400 -1.59 -176.75 70. D(H 15,O 9,C 8,C 1) 142.45 -0.002878 11.05 153.51 71. D(H 15,O 9,C 8,C 7) -38.65 -0.003243 10.97 -27.68 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.283 %) Internal coordinates : 0.000 s ( 0.303 %) B/P matrices and projection : 0.001 s (26.601 %) Hessian update/contruction : 0.000 s ( 3.009 %) Making the step : 0.000 s ( 6.443 %) Converting the step to Cartesian: 0.000 s ( 1.111 %) Storing new data : 0.000 s ( 0.343 %) Checking convergence : 0.000 s ( 0.404 %) Final printing : 0.003 s (61.503 %) Total time : 0.005 s Time for energy+gradient : 4.507 s Time for complete geometry iter : 5.142 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.893889 -0.533395 -0.073411 C -1.551432 -0.409249 -0.013401 C -0.745406 -1.559833 0.130721 C 0.650053 -1.416555 0.130980 C 1.251538 -0.151165 0.000733 C 2.721097 -0.005600 0.000566 O 3.359144 1.024993 -0.064582 C 0.429930 1.000188 -0.136203 C -0.953154 0.889760 -0.131623 O -1.862656 1.914247 -0.254929 H -3.199614 0.403168 -0.059845 H -1.249635 -2.529942 0.237047 H 1.298507 -2.302315 0.243443 H 3.244206 -1.017412 0.144788 H 0.917963 1.984951 -0.249861 H -1.416653 2.708158 0.095580 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.468658 -1.007970 -0.138727 1 C 6.0000 0 12.011 -2.931783 -0.773368 -0.025324 2 C 6.0000 0 12.011 -1.408614 -2.947657 0.247027 3 C 6.0000 0 12.011 1.228422 -2.676901 0.247516 4 C 6.0000 0 12.011 2.365065 -0.285660 0.001384 5 C 6.0000 0 12.011 5.142129 -0.010583 0.001069 6 O 8.0000 0 15.999 6.347862 1.936956 -0.122042 7 C 6.0000 0 12.011 0.812449 1.890081 -0.257387 8 C 6.0000 0 12.011 -1.801201 1.681403 -0.248731 9 O 8.0000 0 15.999 -3.519909 3.617403 -0.481747 10 H 1.0000 0 1.008 -6.046393 0.761877 -0.113091 11 H 1.0000 0 1.008 -2.361467 -4.780898 0.447954 12 H 1.0000 0 1.008 2.453823 -4.350746 0.460040 13 H 1.0000 0 1.008 6.130660 -1.922629 0.273609 14 H 1.0000 0 1.008 1.734698 3.751014 -0.472169 15 H 1.0000 0 1.008 -2.677086 5.117676 0.180620 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.349519763703 0.00000000 0.00000000 C 2 1 0 1.412194172049 119.82560020 0.00000000 C 3 2 1 1.402795498251 118.98489455 177.17180161 C 4 3 2 1.407110911382 121.13519735 0.47938663 C 5 4 3 1.476750748674 120.93286111 180.04565975 O 6 5 4 1.213865495102 127.35606560 182.32450934 C 5 4 3 1.421057995498 119.36565034 359.86426570 C 8 5 4 1.387492839293 120.76572171 0.53146483 O 9 8 5 1.375489436606 126.83728619 180.02147151 H 1 2 3 0.985292469484 102.74478767 173.32119564 H 3 2 1 1.098482427402 117.86696350 357.21761234 H 4 3 2 1.103500433584 120.17189117 179.93004438 H 6 5 4 1.148130957663 111.50094506 358.42929492 H 8 5 4 1.104922245265 118.46622482 180.73666842 H 10 9 8 0.975740159093 105.75820196 332.30779413 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.550222765712 0.00000000 0.00000000 C 2 1 0 2.668660233092 119.82560020 0.00000000 C 3 2 1 2.650899313591 118.98489455 177.17180161 C 4 3 2 2.659054262564 121.13519735 0.47938663 C 5 4 3 2.790654483056 120.93286111 180.04565975 O 6 5 4 2.293873349160 127.35606560 182.32450934 C 5 4 3 2.685410431909 119.36565034 359.86426570 C 8 5 4 2.621981479040 120.76572171 0.53146483 O 9 8 5 2.599298335287 126.83728619 180.02147151 H 1 2 3 1.861932929140 102.74478767 173.32119564 H 3 2 1 2.075830950714 117.86696350 357.21761234 H 4 3 2 2.085313608137 120.17189117 179.93004438 H 6 5 4 2.169653075859 111.50094506 358.42929492 H 8 5 4 2.088000442828 118.46622482 180.73666842 H 10 9 8 1.843881678554 105.75820196 332.30779413 ************************************************************ * 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2787 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7472 la=0 lb=0: 814 shell pairs la=1 lb=0: 997 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.19 MB left = 4088.81 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.727537799471 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.346e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 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 ... 79631 Total number of batches ... 1253 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 21.6 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: 9.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -495.0811461806823672 0.00e+00 2.15e-03 3.04e-02 6.06e-02 0.700 0.1 2 -495.0853826747579660 -4.24e-03 1.92e-03 2.70e-02 4.41e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -495.0885365469982844 -3.15e-03 1.45e-03 1.97e-02 3.16e-02 0.700 0.1 4 -495.0907314518183284 -2.19e-03 3.51e-03 4.68e-02 2.23e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0958482819924029 -5.12e-03 1.51e-04 1.10e-03 9.02e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -495.0958505888690979 -2.31e-06 2.05e-04 1.77e-03 1.76e-04 0.1 7 -495.0958449170364020 5.67e-06 1.43e-04 1.17e-03 4.85e-04 0.1 8 -495.0958527035825227 -7.79e-06 7.64e-05 9.04e-04 9.00e-05 0.1 9 -495.0958516996961407 1.00e-06 5.58e-05 6.66e-04 2.43e-04 0.1 10 -495.0958528640585428 -1.16e-06 1.47e-05 1.57e-04 1.99e-05 0.1 11 -495.0958528308065070 3.33e-08 9.49e-06 1.18e-04 3.98e-05 0.1 12 -495.0958528758000057 -4.50e-08 3.89e-06 2.41e-05 5.75e-06 0.1 13 -495.0958528741915643 1.61e-09 2.62e-06 1.94e-05 1.32e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.09585287412835 Eh -13472.24307 eV Components: Nuclear Repulsion : 486.72753779947129 Eh 13244.52964 eV Electronic Energy : -981.82339067359965 Eh -26716.77271 eV One Electron Energy: -1639.44854331957367 Eh -44611.66288 eV Two Electron Energy: 657.62515264597403 Eh 17894.89016 eV Virial components: Potential Energy : -985.74066165877366 Eh -26823.36708 eV Kinetic Energy : 490.64480878464536 Eh 13351.12401 eV Virial Ratio : 2.00907182550348 DFT components: N(Alpha) : 36.000025065032 electrons N(Beta) : 36.000025065032 electrons N(Total) : 72.000050130063 electrons E(X) : -62.848157945226 Eh E(C) : -2.432424544760 Eh E(XC) : -65.280582489986 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.6084e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9401e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6211e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.0176e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3240e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.9831e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016848440 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.112701314592 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000387937 -0.000083375 -0.000004733 2 C : -0.000271648 -0.000072701 -0.000000456 3 C : -0.000129439 -0.000358591 0.000036920 4 C : 0.000110417 -0.000340062 0.000038198 5 C : 0.000274565 -0.000038700 0.000005282 6 C : 0.000389368 0.000004910 0.000003482 7 O : 0.000325495 0.000121323 -0.000004919 8 C : 0.000075259 0.000245599 -0.000029688 9 C : -0.000221385 0.000208188 -0.000025446 10 O : -0.000205429 0.000335374 -0.000036148 11 H : -0.000076309 -0.000004334 -0.000002037 12 H : -0.000046853 -0.000113297 0.000012190 13 H : 0.000039991 -0.000121940 0.000013978 14 H : 0.000111190 -0.000001288 0.000002371 15 H : 0.000050739 0.000120283 -0.000015705 16 H : -0.000038024 0.000098611 0.000006711 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 ... 0.0011208049 RMS gradient ... 0.0001617743 MAX gradient ... 0.0003893678 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.002117289 -0.010346261 -0.003922813 2 C : -0.006090263 0.007999110 0.003017526 3 C : -0.001693495 -0.010035133 0.001853726 4 C : 0.000548525 0.004343587 -0.001326150 5 C : 0.005188034 -0.008665227 0.003234253 6 C : 0.000811417 0.021486084 -0.009612118 7 O : -0.001505123 -0.010935175 0.003648368 8 C : -0.003221339 -0.004768680 -0.000752221 9 C : 0.004312403 0.017144057 0.000076149 10 O : -0.006974070 -0.001190576 -0.003999819 11 H : 0.006532175 0.002348607 0.001701673 12 H : -0.001119528 0.000897639 0.000231492 13 H : 0.000758676 -0.000312927 0.000263536 14 H : 0.001144017 -0.005491119 0.003226475 15 H : -0.000640465 0.001534587 -0.000515395 16 H : 0.004066325 -0.004008572 0.002875318 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000570293 -0.0001459142 0.0001203026 Norm of the Cartesian gradient ... 0.0414646916 RMS gradient ... 0.0059849127 MAX gradient ... 0.0214860836 ------- TIMINGS ------- Total SCF gradient time .... 0.412 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.013 sec ( 3.3%) RI-J Coulomb gradient .... 0.106 sec ( 25.6%) XC gradient .... 0.262 sec ( 63.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.112701315 Eh Current gradient norm .... 0.041464692 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 .... 0.921044001 Lowest eigenvalues of augmented Hessian: -0.004224648 0.010008988 0.014059717 0.019411174 0.023013700 Length of the computed step .... 0.422844654 The final length of the internal step .... 0.422844654 Converting the step to Cartesian space: Initial RMS(Int)= 0.0501824280 Transforming coordinates: Iter 0: RMS(Cart)= 0.0605124147 RMS(Int)= 1.6458593805 Iter 5: RMS(Cart)= 0.0000018789 RMS(Int)= 0.0000017582 done Storing new coordinates .... done The predicted energy change is .... -0.002490003 Previously predicted energy change .... -0.002901013 Actually observed energy change .... -0.002882250 Ratio of predicted to observed change .... 0.993532294 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0028822496 0.0000050000 NO RMS gradient 0.0033852127 0.0001000000 NO MAX gradient 0.0130597034 0.0003000000 NO RMS step 0.0501824280 0.0020000000 NO MAX step 0.1711778435 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0091 Max(Angles) 1.94 Max(Dihed) 9.81 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) 1.3495 -0.003558 0.0044 1.3539 2. B(C 2,C 1) 1.4122 0.005136 -0.0053 1.4069 3. B(C 3,C 2) 1.4028 0.003092 -0.0030 1.3998 4. B(C 4,C 3) 1.4071 -0.000326 -0.0002 1.4069 5. B(C 5,C 4) 1.4768 0.000947 -0.0023 1.4744 6. B(O 6,C 5) 1.2139 -0.010273 0.0070 1.2208 7. B(C 7,C 4) 1.4211 0.004495 -0.0034 1.4177 8. B(C 8,C 7) 1.3875 -0.000179 -0.0016 1.3859 9. B(C 8,C 1) 1.4350 0.006443 -0.0061 1.4289 10. B(O 9,C 8) 1.3755 -0.001849 0.0026 1.3781 11. B(H 10,O 0) 0.9853 0.000231 0.0025 0.9878 12. B(H 11,C 2) 1.0985 -0.000256 0.0003 1.0988 13. B(H 12,C 3) 1.1035 0.000724 -0.0011 1.1024 14. B(H 13,C 5) 1.1481 0.005767 -0.0091 1.1390 15. B(H 14,C 7) 1.1049 0.001138 -0.0016 1.1033 16. B(H 15,O 9) 0.9757 -0.000369 0.0014 0.9771 17. A(C 1,O 0,H 10) 102.74 -0.013060 1.71 104.45 18. A(O 0,C 1,C 2) 119.83 -0.005000 1.10 120.92 19. A(C 2,C 1,C 8) 120.53 0.002310 -0.32 120.21 20. A(O 0,C 1,C 8) 119.63 0.002669 -0.71 118.92 21. A(C 1,C 2,C 3) 118.98 -0.002452 0.19 119.18 22. A(C 3,C 2,H 11) 123.15 0.002668 -0.22 122.93 23. A(C 1,C 2,H 11) 117.87 -0.000216 0.03 117.90 24. A(C 2,C 3,C 4) 121.14 0.001750 -0.13 121.01 25. A(C 4,C 3,H 12) 118.69 -0.001308 0.05 118.74 26. A(C 2,C 3,H 12) 120.17 -0.000442 0.08 120.25 27. A(C 5,C 4,C 7) 119.70 0.000279 -0.07 119.63 28. A(C 3,C 4,C 7) 119.37 -0.001020 0.17 119.54 29. A(C 3,C 4,C 5) 120.93 0.000741 -0.11 120.83 30. A(O 6,C 5,H 13) 121.03 -0.002436 0.40 121.43 31. A(C 4,C 5,O 6) 127.36 0.008125 -1.17 126.19 32. A(C 4,C 5,H 13) 111.50 -0.005970 0.65 112.15 33. A(C 8,C 7,H 14) 120.77 -0.003032 0.61 121.38 34. A(C 4,C 7,H 14) 118.47 -0.000370 -0.04 118.43 35. A(C 4,C 7,C 8) 120.77 0.003402 -0.58 120.19 36. A(C 7,C 8,O 9) 126.84 0.004425 -0.01 126.83 37. A(C 1,C 8,O 9) 113.95 -0.000427 -0.66 113.29 38. A(C 1,C 8,C 7) 119.20 -0.003998 0.66 119.87 39. A(C 8,O 9,H 15) 105.76 -0.011174 1.94 107.69 40. D(C 2,C 1,O 0,H 10) 173.32 -0.000817 7.81 181.13 41. D(C 8,C 1,O 0,H 10) -8.29 -0.001658 9.45 1.17 42. D(H 11,C 2,C 1,C 8) 178.84 -0.000096 0.13 178.97 43. D(C 3,C 2,C 1,O 0) 177.17 -0.001191 2.36 179.53 44. D(H 11,C 2,C 1,O 0) -2.78 -0.000940 1.77 -1.01 45. D(C 3,C 2,C 1,C 8) -1.20 -0.000346 0.71 -0.49 46. D(C 4,C 3,C 2,C 1) 0.48 0.000085 -0.20 0.28 47. D(H 12,C 3,C 2,H 11) -0.12 -0.000190 0.44 0.32 48. D(C 4,C 3,C 2,H 11) -179.57 -0.000181 0.41 -179.16 49. D(H 12,C 3,C 2,C 1) 179.93 0.000077 -0.17 179.76 50. D(C 7,C 4,C 3,C 2) -0.14 0.000107 -0.25 -0.38 51. D(C 5,C 4,C 3,H 12) 0.59 0.000159 -0.24 0.35 52. D(C 7,C 4,C 3,H 12) -179.59 0.000111 -0.28 -179.87 53. D(C 5,C 4,C 3,C 2) -179.95 0.000155 -0.21 -180.16 54. D(H 13,C 5,C 4,C 7) 178.61 -0.002366 7.04 185.65 55. D(H 13,C 5,C 4,C 3) -1.57 -0.002417 7.00 5.43 56. D(O 6,C 5,C 4,C 7) 2.51 0.002607 -7.46 -4.95 57. D(O 6,C 5,C 4,C 3) -177.68 0.002557 -7.49 -185.17 58. D(H 14,C 7,C 4,C 5) 0.56 0.000036 0.11 0.67 59. D(H 14,C 7,C 4,C 3) -179.26 0.000083 0.15 -179.11 60. D(C 8,C 7,C 4,C 5) -179.65 -0.000082 0.12 -179.53 61. D(C 8,C 7,C 4,C 3) 0.53 -0.000035 0.16 0.69 62. D(O 9,C 8,C 7,H 14) -0.19 -0.000214 1.07 0.89 63. D(O 9,C 8,C 7,C 4) -179.98 -0.000100 1.06 -178.91 64. D(C 1,C 8,C 7,H 14) 178.55 -0.000262 0.37 178.92 65. D(C 1,C 8,C 7,C 4) -1.24 -0.000147 0.36 -0.88 66. D(O 9,C 8,C 1,C 2) -179.52 0.000379 -1.47 -180.98 67. D(O 9,C 8,C 1,O 0) 2.11 0.001346 -3.17 -1.07 68. D(C 7,C 8,C 1,C 2) 1.59 0.000352 -0.79 0.81 69. D(C 7,C 8,C 1,O 0) -176.79 0.001319 -2.49 -179.28 70. D(H 15,O 9,C 8,C 1) 153.52 -0.001733 9.81 163.32 71. D(H 15,O 9,C 8,C 7) -27.69 -0.001821 9.13 -18.56 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.892 %) Internal coordinates : 0.000 s ( 0.982 %) B/P matrices and projection : 0.003 s (58.211 %) Hessian update/contruction : 0.000 s ( 3.324 %) Making the step : 0.000 s ( 7.631 %) Converting the step to Cartesian: 0.000 s ( 1.138 %) Storing new data : 0.000 s ( 0.357 %) Checking convergence : 0.000 s ( 0.424 %) Final printing : 0.001 s (27.041 %) Total time : 0.004 s Time for energy+gradient : 4.340 s Time for complete geometry iter : 4.986 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.896918 -0.515502 -0.021826 C -1.546830 -0.416983 0.003607 C -0.740803 -1.563714 0.125083 C 0.651622 -1.420982 0.138438 C 1.251114 -0.152135 0.038590 C 2.718185 -0.006026 0.056743 O 3.337721 1.032358 -0.111700 C 0.433491 0.999301 -0.085640 C -0.946964 0.876262 -0.094148 O -1.866061 1.894303 -0.228618 H -3.210050 0.415042 -0.130585 H -1.242180 -2.537272 0.214879 H 1.299845 -2.307228 0.236813 H 3.246367 -1.015193 0.056967 H 0.923091 1.983730 -0.177696 H -1.411630 2.734039 -0.020905 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.474381 -0.974158 -0.041244 1 C 6.0000 0 12.011 -2.923085 -0.787983 0.006816 2 C 6.0000 0 12.011 -1.399915 -2.954991 0.236373 3 C 6.0000 0 12.011 1.231387 -2.685266 0.261610 4 C 6.0000 0 12.011 2.364263 -0.287494 0.072924 5 C 6.0000 0 12.011 5.136626 -0.011388 0.107228 6 O 8.0000 0 15.999 6.307378 1.950874 -0.211083 7 C 6.0000 0 12.011 0.819179 1.888405 -0.161837 8 C 6.0000 0 12.011 -1.789503 1.655895 -0.177914 9 O 8.0000 0 15.999 -3.526344 3.579715 -0.432025 10 H 1.0000 0 1.008 -6.066115 0.784316 -0.246771 11 H 1.0000 0 1.008 -2.347380 -4.794749 0.406062 12 H 1.0000 0 1.008 2.456351 -4.360028 0.447511 13 H 1.0000 0 1.008 6.134744 -1.918436 0.107653 14 H 1.0000 0 1.008 1.744389 3.748707 -0.335797 15 H 1.0000 0 1.008 -2.667595 5.166584 -0.039505 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.353916511866 0.00000000 0.00000000 C 2 1 0 1.406921612986 120.90349015 0.00000000 C 3 2 1 1.399785556880 119.18312917 179.56818882 C 4 3 2 1.406887285593 121.00794227 0.28930656 C 5 4 3 1.474440867218 120.82916730 179.83286104 O 6 5 4 1.220835280807 125.98109739 174.82577719 C 5 4 3 1.417654855818 119.53673148 359.61347474 C 8 5 4 1.385953799633 120.19127132 0.68861336 O 9 8 5 1.378125390320 126.81915415 181.12266667 H 1 2 3 0.987822268115 104.45484943 181.12148434 H 3 2 1 1.098752687471 117.89334363 359.02298968 H 4 3 2 1.102407382544 120.25126242 179.75981313 H 6 5 4 1.139031538596 111.93777616 5.43579759 H 8 5 4 1.103305516489 118.42951000 180.89331648 H 10 9 8 0.977142197940 107.69420021 341.43171711 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.558531415621 0.00000000 0.00000000 C 2 1 0 2.658696540439 120.90349015 0.00000000 C 3 2 1 2.645211348722 119.18312917 179.56818882 C 4 3 2 2.658631671067 121.00794227 0.28930656 C 5 4 3 2.786289439703 120.82916730 179.83286104 O 6 5 4 2.307044335354 125.98109739 174.82577719 C 5 4 3 2.678979429920 119.53673148 359.61347474 C 8 5 4 2.619073115573 120.19127132 0.68861336 O 9 8 5 2.604279565907 126.81915415 181.12266667 H 1 2 3 1.866713555726 104.45484943 181.12148434 H 3 2 1 2.076341668231 117.89334363 359.02298968 H 4 3 2 2.083248041021 120.25126242 179.75981313 H 6 5 4 2.152457665845 111.93777616 5.43579759 H 8 5 4 2.084945268208 118.42951000 180.89331648 H 10 9 8 1.846531148005 107.69420021 341.43171711 ************************************************************ * 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2785 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7471 la=0 lb=0: 814 shell pairs la=1 lb=0: 995 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.19 MB left = 4088.81 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.421535560191 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.299e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 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 ... 79645 Total number of batches ... 1252 Average number of points per batch ... 63 Average number of grid points per atom ... 4978 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 21.6 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: 9.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -495.0844849788830402 0.00e+00 1.85e-03 1.96e-02 3.98e-02 0.700 0.1 2 -495.0878995417926376 -3.41e-03 1.67e-03 1.75e-02 2.89e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -495.0904982418424538 -2.60e-03 1.27e-03 1.28e-02 2.07e-02 0.700 0.1 4 -495.0923272091631020 -1.83e-03 3.12e-03 3.05e-02 1.47e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0965967293123526 -4.27e-03 2.18e-04 1.98e-03 1.24e-03 0.1 *** Restarting incremental Fock matrix formation *** 6 -495.0965996165478487 -2.89e-06 5.10e-04 6.44e-03 5.08e-04 0.1 7 -495.0965573093945409 4.23e-05 3.86e-04 5.33e-03 1.86e-03 0.1 8 -495.0966073718951179 -5.01e-05 7.96e-05 4.79e-04 1.03e-04 0.1 9 -495.0966066587432692 7.13e-07 4.92e-05 3.70e-04 1.74e-04 0.1 10 -495.0966076414653685 -9.83e-07 2.90e-05 2.16e-04 3.55e-05 0.1 11 -495.0966075182388408 1.23e-07 1.79e-05 1.53e-04 8.81e-05 0.1 12 -495.0966076736312402 -1.55e-07 1.02e-05 6.50e-05 1.02e-05 0.1 13 -495.0966076656732753 7.96e-09 6.40e-06 3.69e-05 1.91e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.09660767777683 Eh -13472.26361 eV Components: Nuclear Repulsion : 487.42153556019133 Eh 13263.41428 eV Electronic Energy : -982.51814323796816 Eh -26735.67789 eV One Electron Energy: -1640.88994937286316 Eh -44650.88553 eV Two Electron Energy: 658.37180613489500 Eh 17915.20764 eV Virial components: Potential Energy : -985.74469064255118 Eh -26823.47671 eV Kinetic Energy : 490.64808296477435 Eh 13351.21310 eV Virial Ratio : 2.00906663017233 DFT components: N(Alpha) : 36.000007729017 electrons N(Beta) : 36.000007729017 electrons N(Total) : 72.000015458034 electrons E(X) : -62.851857350342 Eh E(C) : -2.432759842884 Eh E(XC) : -65.284617193227 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.9580e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.6921e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.3966e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2393e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9090e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.4324e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016876805 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.113484482380 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000387794 -0.000079095 -0.000003278 2 C : -0.000271186 -0.000073077 -0.000000238 3 C : -0.000128458 -0.000359338 0.000031331 4 C : 0.000109411 -0.000340332 0.000036204 5 C : 0.000273572 -0.000037769 0.000010214 6 C : 0.000389945 0.000006046 0.000008383 7 O : 0.000323925 0.000123667 -0.000014804 8 C : 0.000078087 0.000245038 -0.000019145 9 C : -0.000222402 0.000203831 -0.000021520 10 O : -0.000211172 0.000330404 -0.000037260 11 H : -0.000076392 -0.000002706 -0.000001822 12 H : -0.000046480 -0.000114264 0.000009991 13 H : 0.000040222 -0.000122308 0.000012824 14 H : 0.000111843 -0.000001885 -0.000000756 15 H : 0.000052756 0.000120257 -0.000011607 16 H : -0.000035878 0.000101531 0.000001484 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 ... 0.0011192628 RMS gradient ... 0.0001615517 MAX gradient ... 0.0003899453 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.003576183 -0.006870905 0.001106438 2 C : 0.001772005 0.002943894 -0.000004437 3 C : 0.001413661 -0.004731665 0.000586650 4 C : -0.001199168 0.003097501 -0.001665802 5 C : 0.003553087 -0.005727758 -0.005025471 6 C : -0.000378101 0.010248847 0.019636200 7 O : 0.000356189 -0.003570715 -0.007008080 8 C : -0.002076015 -0.004196679 -0.000829091 9 C : 0.005884686 0.006828110 0.002372442 10 O : -0.008227418 -0.001235478 -0.003328451 11 H : 0.001904610 0.004800102 -0.001521265 12 H : -0.001082377 0.000895030 0.000454897 13 H : 0.000523093 0.000181541 -0.000031785 14 H : -0.001267910 -0.002989739 -0.006745283 15 H : -0.000729729 0.000641369 -0.000328462 16 H : 0.003129571 -0.000313455 0.002331501 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000180010 -0.0001085548 0.0001191711 Norm of the Cartesian gradient ... 0.0320731647 RMS gradient ... 0.0046293626 MAX gradient ... 0.0196361996 ------- TIMINGS ------- Total SCF gradient time .... 0.426 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.024 sec ( 5.5%) RI-J Coulomb gradient .... 0.107 sec ( 25.2%) XC gradient .... 0.263 sec ( 61.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.113484482 Eh Current gradient norm .... 0.032073165 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 .... 0.968585611 Lowest eigenvalues of augmented Hessian: -0.004184997 0.010690881 0.014060214 0.022234717 0.023017009 Length of the computed step .... 0.256745860 The final length of the internal step .... 0.256745860 Converting the step to Cartesian space: Initial RMS(Int)= 0.0304701277 Transforming coordinates: Iter 0: RMS(Cart)= 0.0505054211 RMS(Int)= 1.8176041702 Iter 5: RMS(Cart)= 0.0000001322 RMS(Int)= 0.0000000916 done Storing new coordinates .... done The predicted energy change is .... -0.002230433 Previously predicted energy change .... -0.002490003 Actually observed energy change .... -0.000783168 Ratio of predicted to observed change .... 0.314524873 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007831678 0.0000050000 NO RMS gradient 0.0024000984 0.0001000000 NO MAX gradient 0.0071161144 0.0003000000 NO RMS step 0.0304701277 0.0020000000 NO MAX step 0.1030298184 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0092 Max(Angles) 2.85 Max(Dihed) 5.90 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3539 0.001825 0.0021 1.3560 2. B(C 2,C 1) 1.4069 0.001880 -0.0047 1.4022 3. B(C 3,C 2) 1.3998 0.000133 -0.0022 1.3976 4. B(C 4,C 3) 1.4069 -0.001162 0.0012 1.4081 5. B(C 5,C 4) 1.4744 -0.000846 0.0002 1.4747 6. B(O 6,C 5) 1.2208 -0.001891 0.0057 1.2266 7. B(C 7,C 4) 1.4177 0.001360 -0.0041 1.4136 8. B(C 8,C 7) 1.3860 -0.001546 0.0017 1.3877 9. B(C 8,C 1) 1.4289 0.000911 -0.0052 1.4238 10. B(O 9,C 8) 1.3781 0.002352 -0.0008 1.3774 11. B(H 10,O 0) 0.9878 0.004087 -0.0040 0.9838 12. B(H 11,C 2) 1.0988 -0.000262 0.0006 1.0994 13. B(H 12,C 3) 1.1024 0.000159 -0.0011 1.1013 14. B(H 13,C 5) 1.1390 0.002061 -0.0092 1.1298 15. B(H 14,C 7) 1.1033 0.000276 -0.0017 1.1016 16. B(H 15,O 9) 0.9771 0.001683 -0.0006 0.9765 17. A(C 1,O 0,H 10) 104.45 -0.006247 2.85 107.30 18. A(O 0,C 1,C 2) 120.90 -0.000059 0.57 121.47 19. A(C 2,C 1,C 8) 120.20 0.001496 -0.48 119.72 20. A(O 0,C 1,C 8) 118.89 -0.001437 -0.08 118.82 21. A(C 1,C 2,C 3) 119.18 -0.001595 0.47 119.65 22. A(C 3,C 2,H 11) 122.92 0.002193 -0.63 122.29 23. A(C 1,C 2,H 11) 117.89 -0.000598 0.16 118.05 24. A(C 2,C 3,C 4) 121.01 0.001047 -0.32 120.69 25. A(C 4,C 3,H 12) 118.74 -0.001076 0.30 119.04 26. A(C 2,C 3,H 12) 120.25 0.000026 0.02 120.27 27. A(C 5,C 4,C 7) 119.63 0.000319 -0.09 119.55 28. A(C 3,C 4,C 7) 119.54 -0.000787 0.24 119.78 29. A(C 3,C 4,C 5) 120.83 0.000469 -0.16 120.67 30. A(O 6,C 5,H 13) 121.22 0.000144 -0.09 121.13 31. A(C 4,C 5,O 6) 125.98 0.003064 -1.54 124.44 32. A(C 4,C 5,H 13) 111.94 -0.005455 1.26 113.20 33. A(C 8,C 7,H 14) 121.38 -0.001871 0.56 121.94 34. A(C 4,C 7,H 14) 118.43 0.000116 -0.02 118.41 35. A(C 4,C 7,C 8) 120.19 0.001755 -0.54 119.65 36. A(C 7,C 8,O 9) 126.82 0.004457 -1.12 125.70 37. A(C 1,C 8,O 9) 113.28 -0.002542 0.47 113.75 38. A(C 1,C 8,C 7) 119.87 -0.001921 0.64 120.51 39. A(C 8,O 9,H 15) 107.69 -0.005928 2.37 110.06 40. D(C 2,C 1,O 0,H 10) -178.88 0.000998 -1.61 -180.49 41. D(C 8,C 1,O 0,H 10) 1.17 0.000890 -1.09 0.09 42. D(H 11,C 2,C 1,C 8) 178.97 -0.000314 0.73 179.70 43. D(C 3,C 2,C 1,O 0) 179.57 -0.000456 1.57 181.14 44. D(H 11,C 2,C 1,O 0) -0.98 -0.000423 1.27 0.30 45. D(C 3,C 2,C 1,C 8) -0.48 -0.000348 1.02 0.54 46. D(C 4,C 3,C 2,C 1) 0.29 0.000313 -0.49 -0.20 47. D(H 12,C 3,C 2,H 11) 0.33 -0.000010 0.19 0.53 48. D(C 4,C 3,C 2,H 11) -179.14 0.000295 -0.17 -179.31 49. D(H 12,C 3,C 2,C 1) 179.76 0.000008 -0.12 179.64 50. D(C 7,C 4,C 3,C 2) -0.39 -0.000258 -0.03 -0.42 51. D(C 5,C 4,C 3,H 12) 0.35 -0.000094 -0.17 0.19 52. D(C 7,C 4,C 3,H 12) -179.86 0.000038 -0.40 -180.26 53. D(C 5,C 4,C 3,C 2) 179.83 -0.000390 0.19 180.03 54. D(H 13,C 5,C 4,C 7) -174.34 0.006650 -5.49 -179.83 55. D(H 13,C 5,C 4,C 3) 5.44 0.006780 -5.71 -0.27 56. D(O 6,C 5,C 4,C 7) -4.95 -0.007116 5.90 0.95 57. D(O 6,C 5,C 4,C 3) 174.83 -0.006987 5.68 180.50 58. D(H 14,C 7,C 4,C 5) 0.68 0.000273 -0.17 0.50 59. D(H 14,C 7,C 4,C 3) -179.11 0.000142 0.05 -179.06 60. D(C 8,C 7,C 4,C 5) -179.53 0.000381 -0.23 -179.76 61. D(C 8,C 7,C 4,C 3) 0.69 0.000251 -0.01 0.68 62. D(O 9,C 8,C 7,H 14) 0.91 0.000107 0.84 1.75 63. D(O 9,C 8,C 7,C 4) -178.88 -0.000009 0.90 -177.98 64. D(C 1,C 8,C 7,H 14) 178.90 -0.000155 0.48 179.39 65. D(C 1,C 8,C 7,C 4) -0.89 -0.000271 0.55 -0.34 66. D(O 9,C 8,C 1,C 2) 179.04 0.000231 -1.36 177.68 67. D(O 9,C 8,C 1,O 0) -1.01 0.000338 -1.92 -2.93 68. D(C 7,C 8,C 1,C 2) 0.79 0.000324 -1.05 -0.26 69. D(C 7,C 8,C 1,O 0) -179.26 0.000431 -1.61 -180.87 70. D(H 15,O 9,C 8,C 1) 163.33 -0.001181 4.69 168.02 71. D(H 15,O 9,C 8,C 7) -18.57 -0.001428 4.36 -14.21 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.865 %) Internal coordinates : 0.000 s ( 0.998 %) B/P matrices and projection : 0.001 s (29.570 %) Hessian update/contruction : 0.000 s ( 8.807 %) Making the step : 0.000 s ( 9.051 %) Converting the step to Cartesian: 0.000 s ( 0.865 %) Storing new data : 0.000 s ( 0.333 %) Checking convergence : 0.000 s ( 0.399 %) Final printing : 0.002 s (49.046 %) Total time : 0.005 s Time for energy+gradient : 4.299 s Time for complete geometry iter : 4.934 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.900930 -0.506028 0.022746 C -1.547706 -0.419972 0.009558 C -0.740596 -1.562476 0.106526 C 0.650463 -1.427774 0.113092 C 1.249814 -0.157059 0.019284 C 2.717657 -0.015329 0.025655 O 3.319092 1.051425 -0.043598 C 0.438697 0.995323 -0.091598 C -0.942815 0.864866 -0.092726 O -1.847199 1.894235 -0.232782 H -3.253070 0.409905 -0.047977 H -1.236428 -2.540166 0.189444 H 1.294081 -2.317737 0.194723 H 3.266735 -0.998720 0.114765 H 0.931515 1.976579 -0.179403 H -1.399312 2.752929 -0.107709 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.481963 -0.956255 0.042985 1 C 6.0000 0 12.011 -2.924741 -0.793631 0.018062 2 C 6.0000 0 12.011 -1.399524 -2.952652 0.201305 3 C 6.0000 0 12.011 1.229197 -2.698102 0.213713 4 C 6.0000 0 12.011 2.361806 -0.296798 0.036442 5 C 6.0000 0 12.011 5.135628 -0.028968 0.048482 6 O 8.0000 0 15.999 6.272175 1.986906 -0.082388 7 C 6.0000 0 12.011 0.829018 1.880887 -0.173096 8 C 6.0000 0 12.011 -1.781662 1.634359 -0.175228 9 O 8.0000 0 15.999 -3.490700 3.579586 -0.439894 10 H 1.0000 0 1.008 -6.147412 0.774608 -0.090663 11 H 1.0000 0 1.008 -2.336510 -4.800218 0.357997 12 H 1.0000 0 1.008 2.445458 -4.379888 0.367973 13 H 1.0000 0 1.008 6.173235 -1.887307 0.216875 14 H 1.0000 0 1.008 1.760309 3.735194 -0.339023 15 H 1.0000 0 1.008 -2.644316 5.202282 -0.203541 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.356021201376 0.00000000 0.00000000 C 2 1 0 1.402193178544 121.46890466 0.00000000 C 3 2 1 1.397581687966 119.65074985 181.13649986 C 4 3 2 1.408097546751 120.68548755 359.80715940 C 5 4 3 1.474683662115 120.67149779 180.02653955 O 6 5 4 1.226574410501 124.84821832 180.47187896 C 5 4 3 1.413572654629 119.78029536 359.58278393 C 8 5 4 1.387658508139 119.64911653 0.68127462 O 9 8 5 1.377362621867 125.69851118 182.00732643 H 1 2 3 0.983838801903 107.30181169 179.49916281 H 3 2 1 1.099364048795 118.04903822 0.29409680 H 4 3 2 1.101336240059 120.27387754 179.64467896 H 6 5 4 1.129816230420 113.60458610 359.76048354 H 8 5 4 1.101564433845 118.40715173 180.93907071 H 10 9 8 0.976524944161 110.05926508 345.80324600 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.562508702391 0.00000000 0.00000000 C 2 1 0 2.649761094301 121.46890466 0.00000000 C 3 2 1 2.641046640039 119.65074985 181.13649986 C 4 3 2 2.660918733206 120.68548755 359.80715940 C 5 4 3 2.786748255566 120.67149779 180.02653955 O 6 5 4 2.317889718723 124.84821832 180.47187896 C 5 4 3 2.671265187649 119.78029536 359.58278393 C 8 5 4 2.622294547788 119.64911653 0.68127462 O 9 8 5 2.602838142429 125.69851118 182.00732643 H 1 2 3 1.859185895522 107.30181169 179.49916281 H 3 2 1 2.077496973701 118.04903822 0.29409680 H 4 3 2 2.081223875075 120.27387754 179.64467896 H 6 5 4 2.135043257153 113.60458610 359.76048354 H 8 5 4 2.081655098836 118.40715173 180.93907071 H 10 9 8 1.845364707408 110.05926508 345.80324600 ************************************************************ * 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2784 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7466 la=0 lb=0: 813 shell pairs la=1 lb=0: 995 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.18 MB left = 4088.82 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.698395639311 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.266e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 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 ... 79624 Total number of batches ... 1254 Average number of points per batch ... 63 Average number of grid points per atom ... 4976 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.8 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 -495.0910528620544255 0.00e+00 1.34e-03 1.12e-02 3.78e-02 0.700 0.1 2 -495.0931293559899586 -2.08e-03 1.21e-03 9.98e-03 2.91e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -495.0947155899851850 -1.59e-03 9.14e-04 7.26e-03 2.10e-02 0.700 0.1 4 -495.0958323781853778 -1.12e-03 2.24e-03 1.73e-02 1.49e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0984422274111694 -2.61e-03 1.65e-04 1.73e-03 1.10e-03 0.1 *** Restarting incremental Fock matrix formation *** 6 -495.0984427277592204 -5.00e-07 4.30e-04 5.59e-03 5.97e-04 0.1 7 -495.0984097134542026 3.30e-05 3.33e-04 4.64e-03 2.07e-03 0.1 8 -495.0984476201740563 -3.79e-05 5.50e-05 3.30e-04 7.28e-05 0.1 9 -495.0984472113358379 4.09e-07 3.54e-05 2.27e-04 1.48e-04 0.1 10 -495.0984477428927448 -5.32e-07 2.12e-05 1.73e-04 3.32e-05 0.1 11 -495.0984476702259371 7.27e-08 1.37e-05 1.07e-04 6.46e-05 0.1 12 -495.0984477624167539 -9.22e-08 6.62e-06 4.08e-05 7.50e-06 0.1 13 -495.0984477578500673 4.57e-09 4.39e-06 2.81e-05 1.91e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.09844776376315 Eh -13472.31368 eV Components: Nuclear Repulsion : 487.69839563931077 Eh 13270.94803 eV Electronic Energy : -982.79684340307392 Eh -26743.26171 eV One Electron Energy: -1641.51945470945725 Eh -44668.01524 eV Two Electron Energy: 658.72261130638333 Eh 17924.75353 eV Virial components: Potential Energy : -985.75015307630599 Eh -26823.62535 eV Kinetic Energy : 490.65170531254284 Eh 13351.31167 eV Virial Ratio : 2.00906293079811 DFT components: N(Alpha) : 36.000010605138 electrons N(Beta) : 36.000010605138 electrons N(Total) : 72.000021210276 electrons E(X) : -62.857481050729 Eh E(C) : -2.432757105797 Eh E(XC) : -65.290238156526 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.5667e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8134e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.3915e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1006e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9103e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.0105e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016884145 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.115331908488 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000389241 -0.000079319 0.000006497 2 C : -0.000271313 -0.000073362 0.000002857 3 C : -0.000128143 -0.000358158 0.000027753 4 C : 0.000107586 -0.000341665 0.000028493 5 C : 0.000272254 -0.000038486 0.000006368 6 C : 0.000390853 0.000005826 0.000004779 7 O : 0.000322126 0.000127186 -0.000004787 8 C : 0.000079500 0.000243409 -0.000021835 9 C : -0.000221874 0.000200410 -0.000020477 10 O : -0.000210336 0.000331910 -0.000038021 11 H : -0.000076820 -0.000001155 0.000000180 12 H : -0.000046149 -0.000114594 0.000008965 13 H : 0.000040121 -0.000122885 0.000010387 14 H : 0.000112038 -0.000001862 0.000001810 15 H : 0.000054011 0.000119566 -0.000010874 16 H : -0.000034613 0.000103178 -0.000002093 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 ... 0.0011186481 RMS gradient ... 0.0001614629 MAX gradient ... 0.0003908534 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.003219693 0.001342916 0.000741976 2 C : 0.007095749 -0.003220110 -0.000743796 3 C : 0.002798722 0.001495545 -0.000908735 4 C : -0.001917613 0.000567043 0.000033454 5 C : -0.000649628 0.000218156 0.000471050 6 C : -0.000963197 -0.005730086 -0.001045464 7 O : 0.002140824 0.005028810 0.000208675 8 C : 0.000288537 -0.001293691 -0.000502191 9 C : 0.002513234 -0.004467192 0.003525263 10 O : -0.002468293 0.000851628 -0.003208594 11 H : -0.002923778 0.001697277 -0.000174855 12 H : -0.000594938 0.000418732 0.000141706 13 H : 0.000177828 0.000460890 0.000013238 14 H : -0.001695137 0.000780986 0.000349615 15 H : -0.000570962 -0.000292687 -0.000101554 16 H : -0.000011654 0.002141781 0.001200212 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000733720 -0.0001202414 0.0000954693 Norm of the Cartesian gradient ... 0.0153127310 RMS gradient ... 0.0022102023 MAX gradient ... 0.0070957494 ------- TIMINGS ------- Total SCF gradient time .... 0.423 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.022 sec ( 5.1%) RI-J Coulomb gradient .... 0.106 sec ( 25.1%) XC gradient .... 0.263 sec ( 62.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.115331908 Eh Current gradient norm .... 0.015312731 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 .... 0.996383496 Lowest eigenvalues of augmented Hessian: -0.000458980 0.010529540 0.014060226 0.021734978 0.023020983 Length of the computed step .... 0.085278577 The final length of the internal step .... 0.085278577 Converting the step to Cartesian space: Initial RMS(Int)= 0.0101207051 Transforming coordinates: Iter 0: RMS(Cart)= 0.0100641474 RMS(Int)= 1.2899003364 done Storing new coordinates .... done The predicted energy change is .... -0.000231159 Previously predicted energy change .... -0.002230433 Actually observed energy change .... -0.001847426 Ratio of predicted to observed change .... 0.828281550 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0018474261 0.0000050000 NO RMS gradient 0.0014591997 0.0001000000 NO MAX gradient 0.0059433082 0.0003000000 NO RMS step 0.0101207051 0.0020000000 NO MAX step 0.0535857765 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0057 Max(Angles) 0.72 Max(Dihed) 3.07 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) 1.3560 0.005943 -0.0057 1.3504 2. B(C 2,C 1) 1.4022 -0.001443 0.0013 1.4035 3. B(C 3,C 2) 1.3976 -0.001938 0.0016 1.3992 4. B(C 4,C 3) 1.4081 -0.001036 0.0008 1.4089 5. B(C 5,C 4) 1.4747 -0.000510 0.0006 1.4753 6. B(O 6,C 5) 1.2266 0.005410 -0.0035 1.2231 7. B(C 7,C 4) 1.4136 -0.001653 0.0015 1.4151 8. B(C 8,C 7) 1.3877 -0.001262 0.0009 1.3886 9. B(C 8,C 1) 1.4238 -0.002123 0.0020 1.4258 10. B(O 9,C 8) 1.3774 0.004069 -0.0037 1.3737 11. B(H 10,O 0) 0.9838 0.002641 -0.0032 0.9806 12. B(H 11,C 2) 1.0994 -0.000093 0.0001 1.0995 13. B(H 12,C 3) 1.1013 -0.000268 0.0004 1.1017 14. B(H 13,C 5) 1.1298 -0.001475 0.0023 1.1321 15. B(H 14,C 7) 1.1016 -0.000508 0.0007 1.1023 16. B(H 15,O 9) 0.9765 0.002033 -0.0025 0.9741 17. A(C 1,O 0,H 10) 107.30 0.003939 -0.72 106.58 18. A(O 0,C 1,C 2) 121.47 0.002452 -0.34 121.13 19. A(C 2,C 1,C 8) 119.72 -0.000196 0.05 119.76 20. A(O 0,C 1,C 8) 118.81 -0.002258 0.29 119.10 21. A(C 1,C 2,C 3) 119.65 0.000074 -0.03 119.62 22. A(C 3,C 2,H 11) 122.29 0.000702 -0.08 122.21 23. A(C 1,C 2,H 11) 118.05 -0.000779 0.11 118.16 24. A(C 2,C 3,C 4) 120.69 0.000145 -0.00 120.68 25. A(C 4,C 3,H 12) 119.04 -0.000501 0.06 119.10 26. A(C 2,C 3,H 12) 120.27 0.000356 -0.06 120.22 27. A(C 5,C 4,C 7) 119.55 0.000406 -0.05 119.50 28. A(C 3,C 4,C 7) 119.78 -0.000230 0.02 119.80 29. A(C 3,C 4,C 5) 120.67 -0.000177 0.03 120.70 30. A(O 6,C 5,H 13) 121.54 0.001238 -0.17 121.37 31. A(C 4,C 5,O 6) 124.85 -0.000107 0.10 124.94 32. A(C 4,C 5,H 13) 113.60 -0.001141 0.15 113.75 33. A(C 8,C 7,H 14) 121.94 -0.000307 0.03 121.98 34. A(C 4,C 7,H 14) 118.41 0.000492 -0.07 118.33 35. A(C 4,C 7,C 8) 119.65 -0.000185 0.04 119.69 36. A(C 7,C 8,O 9) 125.70 0.000354 0.00 125.70 37. A(C 1,C 8,O 9) 113.75 -0.000771 0.07 113.82 38. A(C 1,C 8,C 7) 120.51 0.000392 -0.07 120.44 39. A(C 8,O 9,H 15) 110.06 0.001550 -0.32 109.74 40. D(C 2,C 1,O 0,H 10) 179.50 -0.000099 0.52 180.02 41. D(C 8,C 1,O 0,H 10) 0.10 0.000189 0.26 0.36 42. D(H 11,C 2,C 1,C 8) 179.69 -0.000169 0.28 179.97 43. D(C 3,C 2,C 1,O 0) -178.86 0.000358 -0.32 -179.18 44. D(H 11,C 2,C 1,O 0) 0.29 0.000133 0.02 0.32 45. D(C 3,C 2,C 1,C 8) 0.53 0.000055 -0.06 0.47 46. D(C 4,C 3,C 2,C 1) -0.19 -0.000105 0.15 -0.04 47. D(H 12,C 3,C 2,H 11) 0.52 0.000151 -0.20 0.32 48. D(C 4,C 3,C 2,H 11) -179.31 0.000142 -0.20 -179.51 49. D(H 12,C 3,C 2,C 1) 179.64 -0.000096 0.15 179.79 50. D(C 7,C 4,C 3,C 2) -0.42 0.000033 -0.00 -0.42 51. D(C 5,C 4,C 3,H 12) 0.19 0.000124 -0.22 -0.04 52. D(C 7,C 4,C 3,H 12) 179.74 0.000022 0.00 179.74 53. D(C 5,C 4,C 3,C 2) -179.97 0.000134 -0.23 -180.20 54. D(H 13,C 5,C 4,C 7) -179.80 -0.000377 -0.12 -179.92 55. D(H 13,C 5,C 4,C 3) -0.24 -0.000481 0.10 -0.14 56. D(O 6,C 5,C 4,C 7) 0.91 0.000569 -0.36 0.56 57. D(O 6,C 5,C 4,C 3) -179.53 0.000465 -0.14 -179.66 58. D(H 14,C 7,C 4,C 5) 0.50 0.000159 -0.30 0.20 59. D(H 14,C 7,C 4,C 3) -179.06 0.000262 -0.52 -179.58 60. D(C 8,C 7,C 4,C 5) -179.76 -0.000014 -0.00 -179.76 61. D(C 8,C 7,C 4,C 3) 0.68 0.000089 -0.23 0.46 62. D(O 9,C 8,C 7,H 14) 1.74 0.000500 -1.06 0.68 63. D(O 9,C 8,C 7,C 4) -177.99 0.000678 -1.36 -179.36 64. D(C 1,C 8,C 7,H 14) 179.39 -0.000319 0.63 180.02 65. D(C 1,C 8,C 7,C 4) -0.34 -0.000141 0.32 -0.02 66. D(O 9,C 8,C 1,C 2) 177.65 -0.000636 1.54 179.19 67. D(O 9,C 8,C 1,O 0) -2.94 -0.000902 1.80 -1.14 68. D(C 7,C 8,C 1,C 2) -0.27 0.000069 -0.18 -0.44 69. D(C 7,C 8,C 1,O 0) 179.15 -0.000198 0.08 179.23 70. D(H 15,O 9,C 8,C 1) 168.01 -0.000571 1.40 169.42 71. D(H 15,O 9,C 8,C 7) -14.20 -0.001319 3.07 -11.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.325 %) Internal coordinates : 0.000 s ( 0.303 %) B/P matrices and projection : 0.000 s ( 8.541 %) Hessian update/contruction : 0.000 s ( 3.317 %) Making the step : 0.000 s ( 7.154 %) Converting the step to Cartesian: 0.000 s ( 0.694 %) Storing new data : 0.000 s ( 0.369 %) Checking convergence : 0.000 s ( 0.390 %) Final printing : 0.004 s (78.886 %) Total time : 0.005 s Time for energy+gradient : 4.416 s Time for complete geometry iter : 5.021 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.898625 -0.511976 0.019399 C -1.551544 -0.418561 0.009889 C -0.744174 -1.562159 0.110869 C 0.648529 -1.427448 0.114180 C 1.248107 -0.156195 0.016571 C 2.716410 -0.013259 0.024661 O 3.316781 1.049731 -0.049575 C 0.436295 0.997476 -0.094892 C -0.946229 0.867835 -0.097958 O -1.848052 1.897995 -0.209919 H -3.243112 0.402524 -0.062040 H -1.238563 -2.540728 0.193386 H 1.291568 -2.318279 0.196294 H 3.269409 -0.996857 0.116420 H 0.930737 1.979304 -0.176215 H -1.387540 2.750598 -0.111068 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.477608 -0.967495 0.036660 1 C 6.0000 0 12.011 -2.931993 -0.790966 0.018688 2 C 6.0000 0 12.011 -1.406284 -2.952052 0.209512 3 C 6.0000 0 12.011 1.225542 -2.697485 0.215768 4 C 6.0000 0 12.011 2.358581 -0.295166 0.031316 5 C 6.0000 0 12.011 5.133272 -0.025055 0.046603 6 O 8.0000 0 15.999 6.267808 1.983704 -0.093684 7 C 6.0000 0 12.011 0.824478 1.884956 -0.179320 8 C 6.0000 0 12.011 -1.788113 1.639971 -0.185114 9 O 8.0000 0 15.999 -3.492313 3.586691 -0.396690 10 H 1.0000 0 1.008 -6.128593 0.760660 -0.117239 11 H 1.0000 0 1.008 -2.340545 -4.801280 0.365446 12 H 1.0000 0 1.008 2.440710 -4.380913 0.370941 13 H 1.0000 0 1.008 6.178288 -1.883787 0.220001 14 H 1.0000 0 1.008 1.758838 3.740343 -0.332999 15 H 1.0000 0 1.008 -2.622070 5.197878 -0.209888 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.350350030887 0.00000000 0.00000000 C 2 1 0 1.403516720910 121.13001373 0.00000000 C 3 2 1 1.399206417454 119.62342866 180.77583099 C 4 3 2 1.408937407714 120.68248427 359.96904105 C 5 4 3 1.475266073133 120.70283939 179.78960248 O 6 5 4 1.223071120964 124.91979138 180.34349321 C 5 4 3 1.415068793965 119.79678058 359.58361547 C 8 5 4 1.388591829627 119.68577099 0.43912718 O 9 8 5 1.373699820943 125.71758619 180.54029201 H 1 2 3 0.980619219900 106.57949279 180.02550752 H 3 2 1 1.099467164970 118.16056824 0.29138520 H 4 3 2 1.101736473456 120.21699686 179.80151015 H 6 5 4 1.132119104221 113.72982471 359.86791853 H 8 5 4 1.102304026323 118.33661401 180.38049330 H 10 9 8 0.974051044953 109.74082527 348.88091986 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.551791743308 0.00000000 0.00000000 C 2 1 0 2.652262226899 121.13001373 0.00000000 C 3 2 1 2.644116933814 119.62342866 180.77583099 C 4 3 2 2.662505840416 120.68248427 359.96904105 C 5 4 3 2.787848852886 120.70283939 179.78960248 O 6 5 4 2.311269460931 124.91979138 180.34349321 C 5 4 3 2.674092481252 119.79678058 359.58361547 C 8 5 4 2.624058269796 119.68577099 0.43912718 O 9 8 5 2.595916451799 125.71758619 180.54029201 H 1 2 3 1.853101767270 106.57949279 180.02550752 H 3 2 1 2.077691835033 118.16056824 0.29138520 H 4 3 2 2.081980206584 120.21699686 179.80151015 H 6 5 4 2.139395057958 113.72982471 359.86791853 H 8 5 4 2.083052726069 118.33661401 180.38049330 H 10 9 8 1.840689715422 109.74082527 348.88091986 ************************************************************ * 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2784 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7466 la=0 lb=0: 813 shell pairs la=1 lb=0: 995 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.18 MB left = 4088.82 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.825680147691 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.284e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 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 ... 79630 Total number of batches ... 1254 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.8 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 -495.0983236152005134 0.00e+00 5.84e-04 4.08e-03 7.18e-03 0.700 0.1 2 -495.0984416650815660 -1.18e-04 4.97e-04 3.59e-03 5.45e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -495.0985297584462046 -8.81e-05 3.63e-04 2.65e-03 3.90e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -495.0985910495125495 -6.13e-05 8.69e-04 6.38e-03 2.76e-03 0.1 *** Restarting incremental Fock matrix formation *** 5 -495.0987344031726138 -1.43e-04 5.90e-05 5.43e-04 8.13e-05 0.1 6 -495.0987338076591300 5.96e-07 4.86e-05 6.67e-04 2.94e-04 0.1 7 -495.0987345633371319 -7.56e-07 2.71e-05 2.57e-04 3.37e-05 0.1 8 -495.0987345064903025 5.68e-08 1.58e-05 1.07e-04 4.10e-05 0.1 9 -495.0987345907286112 -8.42e-08 8.64e-06 4.99e-05 9.69e-06 0.1 10 -495.0987345810648890 9.66e-09 5.61e-06 4.20e-05 2.42e-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 : -495.09873459335523 Eh -13472.32149 eV Components: Nuclear Repulsion : 487.82568014769055 Eh 13274.41161 eV Electronic Energy : -982.92441474104578 Eh -26746.73310 eV One Electron Energy: -1641.74681591340709 Eh -44674.20205 eV Two Electron Energy: 658.82240117236131 Eh 17927.46895 eV Virial components: Potential Energy : -985.76858620178655 Eh -26824.12694 eV Kinetic Energy : 490.66985160843137 Eh 13351.80545 eV Virial Ratio : 2.00902619749391 DFT components: N(Alpha) : 36.000009304486 electrons N(Beta) : 36.000009304486 electrons N(Total) : 72.000018608972 electrons E(X) : -62.861680057069 Eh E(C) : -2.433105338844 Eh E(XC) : -65.294785395913 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.6637e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.1953e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.6088e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7599e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4233e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.8587e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016883094 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.115617687775 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000389033 -0.000081293 0.000005284 2 C : -0.000271937 -0.000073195 0.000002736 3 C : -0.000128797 -0.000358361 0.000028231 4 C : 0.000108180 -0.000342514 0.000028810 5 C : 0.000273465 -0.000038557 0.000005513 6 C : 0.000390798 0.000005751 0.000004657 7 O : 0.000322166 0.000126759 -0.000005383 8 C : 0.000079429 0.000244588 -0.000022654 9 C : -0.000222357 0.000201290 -0.000020997 10 O : -0.000210587 0.000332222 -0.000034667 11 H : -0.000077015 -0.000000874 -0.000000122 12 H : -0.000046157 -0.000114346 0.000009237 13 H : 0.000040104 -0.000122957 0.000010549 14 H : 0.000111781 -0.000001593 0.000001807 15 H : 0.000053994 0.000119434 -0.000010733 16 H : -0.000034035 0.000103646 -0.000002269 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 ... 0.0011201120 RMS gradient ... 0.0001616742 MAX gradient ... 0.0003907984 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.000433992 0.001417710 0.000528144 2 C : 0.000997201 -0.001004836 0.000029468 3 C : 0.000879288 0.000141571 -0.000225058 4 C : -0.001033846 0.000182271 -0.000067451 5 C : 0.000219867 0.000244231 0.000482000 6 C : 0.000511265 -0.000545394 -0.000829631 7 O : -0.000093560 0.000332286 0.000308815 8 C : 0.000173082 -0.000348890 -0.000440638 9 C : 0.000859996 -0.001413888 0.000714567 10 O : -0.000566197 0.001328002 -0.001437004 11 H : 0.000139646 -0.000681348 -0.000265919 12 H : -0.000449680 0.000192612 0.000016447 13 H : 0.000216316 0.000155572 -0.000017139 14 H : -0.000696757 0.000188390 0.000258294 15 H : -0.000299185 0.000052527 -0.000002437 16 H : -0.000423442 -0.000240816 0.000947541 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000804708 -0.0001295350 0.0000821266 Norm of the Cartesian gradient ... 0.0043196377 RMS gradient ... 0.0006234860 MAX gradient ... 0.0014370039 ------- TIMINGS ------- Total SCF gradient time .... 0.410 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.014 sec ( 3.3%) RI-J Coulomb gradient .... 0.104 sec ( 25.3%) XC gradient .... 0.260 sec ( 63.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.115617688 Eh Current gradient norm .... 0.004319638 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 .... 0.992160104 Lowest eigenvalues of augmented Hessian: -0.000188915 0.008702511 0.014060323 0.018664035 0.023027053 Length of the computed step .... 0.125960829 The final length of the internal step .... 0.125960829 Converting the step to Cartesian space: Initial RMS(Int)= 0.0149488001 Transforming coordinates: Iter 0: RMS(Cart)= 0.0167813215 RMS(Int)= 0.7454397920 Iter 5: RMS(Cart)= 0.0000000384 RMS(Int)= 0.0000000311 done Storing new coordinates .... done The predicted energy change is .... -0.000095956 Previously predicted energy change .... -0.000231159 Actually observed energy change .... -0.000285779 Ratio of predicted to observed change .... 1.236289751 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002857793 0.0000050000 NO RMS gradient 0.0003811291 0.0001000000 NO MAX gradient 0.0015047037 0.0003000000 NO RMS step 0.0149488001 0.0020000000 NO MAX step 0.0917378963 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0027 Max(Angles) 0.20 Max(Dihed) 5.26 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3504 0.000244 -0.0018 1.3486 2. B(C 2,C 1) 1.4035 -0.000652 0.0005 1.4040 3. B(C 3,C 2) 1.3992 -0.000594 0.0008 1.4000 4. B(C 4,C 3) 1.4089 0.000049 0.0001 1.4090 5. B(C 5,C 4) 1.4753 -0.000282 0.0003 1.4755 6. B(O 6,C 5) 1.2231 0.000223 -0.0003 1.2228 7. B(C 7,C 4) 1.4151 -0.000334 0.0005 1.4155 8. B(C 8,C 7) 1.3886 -0.000380 0.0004 1.3890 9. B(C 8,C 1) 1.4258 -0.000547 0.0006 1.4264 10. B(O 9,C 8) 1.3737 0.001505 -0.0027 1.3710 11. B(H 10,O 0) 0.9806 -0.000661 0.0005 0.9811 12. B(H 11,C 2) 1.0995 0.000032 -0.0000 1.0994 13. B(H 12,C 3) 1.1017 -0.000001 -0.0000 1.1017 14. B(H 13,C 5) 1.1321 -0.000482 0.0007 1.1328 15. B(H 14,C 7) 1.1023 -0.000087 0.0002 1.1025 16. B(H 15,O 9) 0.9741 -0.000314 -0.0001 0.9740 17. A(C 1,O 0,H 10) 106.58 0.000183 -0.19 106.39 18. A(O 0,C 1,C 2) 121.13 0.000718 -0.12 121.01 19. A(C 2,C 1,C 8) 119.76 0.000250 -0.05 119.71 20. A(O 0,C 1,C 8) 119.11 -0.000968 0.18 119.29 21. A(C 1,C 2,C 3) 119.62 -0.000271 0.05 119.68 22. A(C 3,C 2,H 11) 122.21 0.000642 -0.17 122.04 23. A(C 1,C 2,H 11) 118.16 -0.000372 0.12 118.28 24. A(C 2,C 3,C 4) 120.68 0.000219 -0.05 120.63 25. A(C 4,C 3,H 12) 119.10 -0.000386 0.10 119.20 26. A(C 2,C 3,H 12) 120.22 0.000168 -0.05 120.17 27. A(C 5,C 4,C 7) 119.50 0.000327 -0.08 119.42 28. A(C 3,C 4,C 7) 119.80 -0.000115 0.04 119.84 29. A(C 3,C 4,C 5) 120.70 -0.000212 0.04 120.75 30. A(O 6,C 5,H 13) 121.35 0.000548 -0.14 121.21 31. A(C 4,C 5,O 6) 124.92 0.000022 -0.11 124.81 32. A(C 4,C 5,H 13) 113.73 -0.000574 0.20 113.93 33. A(C 8,C 7,H 14) 121.98 -0.000193 0.13 122.11 34. A(C 4,C 7,H 14) 118.34 0.000411 -0.11 118.22 35. A(C 4,C 7,C 8) 119.69 -0.000219 -0.02 119.67 36. A(C 7,C 8,O 9) 125.72 0.000120 0.04 125.76 37. A(C 1,C 8,O 9) 113.83 -0.000255 -0.05 113.78 38. A(C 1,C 8,C 7) 120.45 0.000136 0.03 120.48 39. A(C 8,O 9,H 15) 109.74 0.000246 0.02 109.76 40. D(C 2,C 1,O 0,H 10) -179.97 0.000226 0.07 -179.90 41. D(C 8,C 1,O 0,H 10) 0.35 0.000346 -0.13 0.22 42. D(H 11,C 2,C 1,C 8) 179.96 -0.000033 0.19 180.15 43. D(C 3,C 2,C 1,O 0) -179.22 0.000157 -0.24 -179.46 44. D(H 11,C 2,C 1,O 0) 0.29 0.000091 -0.01 0.28 45. D(C 3,C 2,C 1,C 8) 0.45 0.000033 -0.04 0.41 46. D(C 4,C 3,C 2,C 1) -0.03 0.000011 -0.03 -0.06 47. D(H 12,C 3,C 2,H 11) 0.31 0.000046 -0.14 0.17 48. D(C 4,C 3,C 2,H 11) -179.53 0.000084 -0.27 -179.79 49. D(H 12,C 3,C 2,C 1) 179.80 -0.000028 0.10 179.90 50. D(C 7,C 4,C 3,C 2) -0.42 -0.000054 0.19 -0.23 51. D(C 5,C 4,C 3,H 12) -0.04 0.000026 -0.16 -0.20 52. D(C 7,C 4,C 3,H 12) 179.75 -0.000017 0.05 179.80 53. D(C 5,C 4,C 3,C 2) 179.79 -0.000010 -0.02 179.77 54. D(H 13,C 5,C 4,C 7) -179.93 -0.000254 0.07 -179.86 55. D(H 13,C 5,C 4,C 3) -0.13 -0.000299 0.28 0.14 56. D(O 6,C 5,C 4,C 7) 0.55 0.000336 -0.50 0.05 57. D(O 6,C 5,C 4,C 3) -179.66 0.000292 -0.29 -179.95 58. D(H 14,C 7,C 4,C 5) 0.18 -0.000015 -0.09 0.08 59. D(H 14,C 7,C 4,C 3) -179.62 0.000029 -0.30 -179.92 60. D(C 8,C 7,C 4,C 5) -179.76 0.000010 -0.07 -179.83 61. D(C 8,C 7,C 4,C 3) 0.44 0.000054 -0.27 0.17 62. D(O 9,C 8,C 7,H 14) 0.60 0.000004 -0.38 0.22 63. D(O 9,C 8,C 7,C 4) -179.46 -0.000021 -0.41 -179.87 64. D(C 1,C 8,C 7,H 14) -179.96 0.000012 0.22 -179.74 65. D(C 1,C 8,C 7,C 4) -0.02 -0.000013 0.20 0.17 66. D(O 9,C 8,C 1,C 2) 179.08 -0.000024 0.43 179.50 67. D(O 9,C 8,C 1,O 0) -1.24 -0.000140 0.61 -0.64 68. D(C 7,C 8,C 1,C 2) -0.43 -0.000032 -0.04 -0.47 69. D(C 7,C 8,C 1,O 0) 179.25 -0.000149 0.14 179.40 70. D(H 15,O 9,C 8,C 1) 169.41 -0.000877 4.71 174.12 71. D(H 15,O 9,C 8,C 7) -11.12 -0.000867 5.26 -5.86 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.270 %) Internal coordinates : 0.000 s ( 0.332 %) B/P matrices and projection : 0.000 s ( 7.988 %) Hessian update/contruction : 0.000 s ( 3.008 %) Making the step : 0.000 s ( 6.369 %) Converting the step to Cartesian: 0.000 s ( 0.726 %) Storing new data : 0.000 s ( 0.332 %) Checking convergence : 0.000 s ( 0.415 %) Final printing : 0.004 s (80.498 %) Total time : 0.005 s Time for energy+gradient : 4.156 s Time for complete geometry iter : 4.779 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.898985 -0.514824 0.020083 C -1.553931 -0.417888 0.014015 C -0.745959 -1.562032 0.110411 C 0.647631 -1.428233 0.113110 C 1.246983 -0.156565 0.018600 C 2.715440 -0.012272 0.026270 O 3.312994 1.051817 -0.050627 C 0.435366 0.998554 -0.085080 C -0.947563 0.869054 -0.089195 O -1.848158 1.898167 -0.186712 H -3.242872 0.400687 -0.058056 H -1.237997 -2.542288 0.186358 H 1.289382 -2.320440 0.190053 H 3.273486 -0.994495 0.110109 H 0.932273 1.979952 -0.159165 H -1.378090 2.750807 -0.160173 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.478288 -0.972876 0.037950 1 C 6.0000 0 12.011 -2.936504 -0.789695 0.026485 2 C 6.0000 0 12.011 -1.409658 -2.951813 0.208647 3 C 6.0000 0 12.011 1.223845 -2.698969 0.213747 4 C 6.0000 0 12.011 2.356455 -0.295866 0.035148 5 C 6.0000 0 12.011 5.131438 -0.023191 0.049643 6 O 8.0000 0 15.999 6.260651 1.987647 -0.095672 7 C 6.0000 0 12.011 0.822723 1.886993 -0.160777 8 C 6.0000 0 12.011 -1.790634 1.642275 -0.168554 9 O 8.0000 0 15.999 -3.492512 3.587017 -0.352835 10 H 1.0000 0 1.008 -6.128140 0.757189 -0.109709 11 H 1.0000 0 1.008 -2.339476 -4.804227 0.352165 12 H 1.0000 0 1.008 2.436579 -4.384997 0.359149 13 H 1.0000 0 1.008 6.185991 -1.879323 0.208076 14 H 1.0000 0 1.008 1.761740 3.741567 -0.300778 15 H 1.0000 0 1.008 -2.604213 5.198271 -0.302683 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.348556341097 0.00000000 0.00000000 C 2 1 0 1.403985937303 121.00437733 0.00000000 C 3 2 1 1.400001022694 119.67621855 180.55208780 C 4 3 2 1.409003898839 120.63392869 359.93266588 C 5 4 3 1.475549679778 120.74627731 179.77087697 O 6 5 4 1.222812346964 124.82643119 180.05260665 C 5 4 3 1.415546013194 119.83519028 359.76996675 C 8 5 4 1.388984717779 119.66948977 0.17231240 O 9 8 5 1.371005154538 125.75004048 180.16691679 H 1 2 3 0.981082851585 106.38991915 180.08822212 H 3 2 1 1.099440714723 118.27970118 0.28796119 H 4 3 2 1.101725621112 120.17000878 179.90024639 H 6 5 4 1.132786597319 113.94476879 0.14174812 H 8 5 4 1.102518721793 118.22172588 180.09402022 H 10 9 8 0.973992428067 109.76354080 354.13467682 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.548402160836 0.00000000 0.00000000 C 2 1 0 2.653148917379 121.00437733 0.00000000 C 3 2 1 2.645618520102 119.67621855 180.55208780 C 4 3 2 2.662631490433 120.63392869 359.93266588 C 5 4 3 2.788384791776 120.74627731 179.77087697 O 6 5 4 2.310780448940 124.82643119 180.05260665 C 5 4 3 2.674994294901 119.83519028 359.76996675 C 8 5 4 2.624800720804 119.66948977 0.17231240 O 9 8 5 2.590824270272 125.75004048 180.16691679 H 1 2 3 1.853977904183 106.38991915 180.08822212 H 3 2 1 2.077641851309 118.27970118 0.28796119 H 4 3 2 2.081959698626 120.17000878 179.90024639 H 6 5 4 2.140656437109 113.94476879 0.14174812 H 8 5 4 2.083458441709 118.22172588 180.09402022 H 10 9 8 1.840578945559 109.76354080 354.13467682 ************************************************************ * 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2786 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7469 la=0 lb=0: 814 shell pairs la=1 lb=0: 995 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 369 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.19 MB left = 4088.81 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.894645981731 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.291e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 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 ... 79633 Total number of batches ... 1253 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -495.0980078759598086 0.00e+00 5.34e-04 1.00e-02 2.03e-02 0.700 0.1 2 -495.0982554249926011 -2.48e-04 4.61e-04 8.88e-03 1.47e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -495.0984401358347782 -1.85e-04 3.46e-04 6.44e-03 1.03e-02 0.700 0.1 4 -495.0985691347493116 -1.29e-04 8.41e-04 1.53e-02 7.27e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0988679619089794 -2.99e-04 3.26e-05 3.34e-04 1.37e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -495.0988681062793262 -1.44e-07 4.73e-05 5.07e-04 5.54e-05 0.1 7 -495.0988678655274384 2.41e-07 3.22e-05 4.32e-04 1.86e-04 0.1 8 -495.0988681884660423 -3.23e-07 1.25e-05 8.31e-05 1.16e-05 0.1 9 -495.0988681749683451 1.35e-08 7.00e-06 6.31e-05 2.53e-05 0.1 10 -495.0988681931798396 -1.82e-08 4.39e-06 3.16e-05 5.67e-06 0.1 11 -495.0988681919462238 1.23e-09 2.42e-06 2.36e-05 1.01e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.09886819380637 Eh -13472.32512 eV Components: Nuclear Repulsion : 487.89464598173146 Eh 13276.28827 eV Electronic Energy : -982.99351417553783 Eh -26748.61339 eV One Electron Energy: -1641.88230218794092 Eh -44677.88882 eV Two Electron Energy: 658.88878801240310 Eh 17929.27543 eV Virial components: Potential Energy : -985.77052114202547 Eh -26824.17960 eV Kinetic Energy : 490.67165294821916 Eh 13351.85447 eV Virial Ratio : 2.00902276546645 DFT components: N(Alpha) : 36.000006720002 electrons N(Beta) : 36.000006720002 electrons N(Total) : 72.000013440003 electrons E(X) : -62.862069458289 Eh E(C) : -2.433196195675 Eh E(XC) : -65.295265653963 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.2336e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3569e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.4243e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3749e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0086e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.0215e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016883374 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.115751567858 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000388938 -0.000081487 0.000004682 2 C : -0.000272375 -0.000072926 0.000003008 3 C : -0.000128860 -0.000358470 0.000027011 4 C : 0.000108322 -0.000343172 0.000027737 5 C : 0.000273809 -0.000038706 0.000005302 6 C : 0.000390872 0.000005821 0.000004229 7 O : 0.000321831 0.000127007 -0.000006034 8 C : 0.000079565 0.000245027 -0.000020660 9 C : -0.000222598 0.000201553 -0.000019593 10 O : -0.000211056 0.000332335 -0.000031223 11 H : -0.000076995 -0.000001136 -0.000000204 12 H : -0.000046082 -0.000114383 0.000008731 13 H : 0.000040074 -0.000123086 0.000010059 14 H : 0.000111660 -0.000001469 0.000001508 15 H : 0.000054390 0.000119244 -0.000009643 16 H : -0.000033617 0.000103848 -0.000004909 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 ... 0.0011205791 RMS gradient ... 0.0001617417 MAX gradient ... 0.0003908715 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.001010018 0.000031221 0.000414198 2 C : -0.001412955 0.000169452 0.000111171 3 C : 0.000068745 -0.000124891 -0.000084551 4 C : -0.000371463 -0.000063025 0.000081158 5 C : 0.000105832 0.000353713 -0.000045114 6 C : 0.000515146 -0.000032589 0.000259865 7 O : -0.000408659 -0.000204964 -0.000065621 8 C : 0.000165812 0.000290467 -0.000223223 9 C : 0.000028764 -0.000247392 -0.000084124 10 O : 0.000275925 0.000039033 -0.000617671 11 H : 0.000577269 -0.000131985 -0.000193513 12 H : -0.000201500 0.000071634 -0.000050257 13 H : 0.000139116 0.000063280 -0.000047339 14 H : -0.000157918 -0.000003606 -0.000068965 15 H : -0.000080292 0.000071777 0.000057755 16 H : -0.000253842 -0.000282126 0.000556229 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000780456 -0.0001190408 0.0000941700 Norm of the Cartesian gradient ... 0.0023962138 RMS gradient ... 0.0003458637 MAX gradient ... 0.0014129552 ------- TIMINGS ------- Total SCF gradient time .... 0.413 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.017 sec ( 4.1%) RI-J Coulomb gradient .... 0.104 sec ( 25.3%) XC gradient .... 0.260 sec ( 63.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.115751568 Eh Current gradient norm .... 0.002396214 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 .... 0.992423652 Lowest eigenvalues of augmented Hessian: -0.000097315 0.005167002 0.014062585 0.016874742 0.023039354 Length of the computed step .... 0.123800874 The final length of the internal step .... 0.123800874 Converting the step to Cartesian space: Initial RMS(Int)= 0.0146924606 Transforming coordinates: Iter 0: RMS(Cart)= 0.0170354770 RMS(Int)= 1.2911041026 Iter 5: RMS(Cart)= 0.0000000363 RMS(Int)= 0.0000000295 done Storing new coordinates .... done The predicted energy change is .... -0.000049403 Previously predicted energy change .... -0.000095956 Actually observed energy change .... -0.000133880 Ratio of predicted to observed change .... 1.395219602 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001338801 0.0000050000 NO RMS gradient 0.0002824315 0.0001000000 NO MAX gradient 0.0015750311 0.0003000000 NO RMS step 0.0146924606 0.0020000000 NO MAX step 0.0878009195 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.17 Max(Dihed) 5.03 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) 1.3486 -0.001575 0.0008 1.3493 2. B(C 2,C 1) 1.4040 -0.000266 0.0003 1.4043 3. B(C 3,C 2) 1.4000 -0.000039 0.0004 1.4004 4. B(C 4,C 3) 1.4090 0.000284 -0.0003 1.4087 5. B(C 5,C 4) 1.4755 -0.000075 0.0001 1.4756 6. B(O 6,C 5) 1.2228 -0.000375 0.0002 1.2230 7. B(C 7,C 4) 1.4155 0.000040 0.0001 1.4157 8. B(C 8,C 7) 1.3890 -0.000010 0.0002 1.3891 9. B(C 8,C 1) 1.4264 -0.000201 0.0004 1.4268 10. B(O 9,C 8) 1.3710 -0.000193 -0.0011 1.3699 11. B(H 10,O 0) 0.9811 -0.000309 0.0001 0.9812 12. B(H 11,C 2) 1.0994 0.000023 -0.0000 1.0994 13. B(H 12,C 3) 1.1017 0.000026 -0.0001 1.1016 14. B(H 13,C 5) 1.1328 -0.000079 0.0001 1.1329 15. B(H 14,C 7) 1.1025 0.000024 0.0000 1.1026 16. B(H 15,O 9) 0.9740 -0.000353 0.0002 0.9742 17. A(C 1,O 0,H 10) 106.39 -0.000928 0.11 106.50 18. A(O 0,C 1,C 2) 121.00 0.000106 -0.06 120.95 19. A(C 2,C 1,C 8) 119.71 0.000130 -0.05 119.66 20. A(O 0,C 1,C 8) 119.29 -0.000236 0.11 119.40 21. A(C 1,C 2,C 3) 119.68 -0.000226 0.08 119.75 22. A(C 3,C 2,H 11) 122.04 0.000337 -0.17 121.87 23. A(C 1,C 2,H 11) 118.28 -0.000111 0.10 118.38 24. A(C 2,C 3,C 4) 120.63 0.000141 -0.06 120.57 25. A(C 4,C 3,H 12) 119.20 -0.000227 0.11 119.30 26. A(C 2,C 3,H 12) 120.17 0.000086 -0.05 120.12 27. A(C 5,C 4,C 7) 119.42 0.000189 -0.08 119.33 28. A(C 3,C 4,C 7) 119.84 0.000012 0.02 119.86 29. A(C 3,C 4,C 5) 120.75 -0.000201 0.06 120.81 30. A(O 6,C 5,H 13) 121.23 0.000298 -0.10 121.13 31. A(C 4,C 5,O 6) 124.83 -0.000300 -0.03 124.79 32. A(C 4,C 5,H 13) 113.94 0.000002 0.17 114.11 33. A(C 8,C 7,H 14) 122.11 0.000073 0.10 122.20 34. A(C 4,C 7,H 14) 118.22 0.000282 -0.12 118.10 35. A(C 4,C 7,C 8) 119.67 -0.000354 0.03 119.70 36. A(C 7,C 8,O 9) 125.75 0.000081 0.01 125.76 37. A(C 1,C 8,O 9) 113.78 -0.000378 0.00 113.78 38. A(C 1,C 8,C 7) 120.47 0.000297 -0.01 120.46 39. A(C 8,O 9,H 15) 109.76 0.000068 0.07 109.83 40. D(C 2,C 1,O 0,H 10) -179.91 0.000152 -0.10 -180.01 41. D(C 8,C 1,O 0,H 10) 0.22 0.000207 -0.30 -0.08 42. D(H 11,C 2,C 1,C 8) -179.85 0.000033 0.03 -179.82 43. D(C 3,C 2,C 1,O 0) -179.45 0.000117 -0.39 -179.83 44. D(H 11,C 2,C 1,O 0) 0.29 0.000089 -0.17 0.12 45. D(C 3,C 2,C 1,C 8) 0.42 0.000061 -0.19 0.23 46. D(C 4,C 3,C 2,C 1) -0.07 -0.000001 0.02 -0.05 47. D(H 12,C 3,C 2,H 11) 0.17 0.000020 -0.14 0.04 48. D(C 4,C 3,C 2,H 11) -179.79 0.000030 -0.21 -180.00 49. D(H 12,C 3,C 2,C 1) 179.90 -0.000011 0.09 179.99 50. D(C 7,C 4,C 3,C 2) -0.23 -0.000040 0.18 -0.05 51. D(C 5,C 4,C 3,H 12) -0.20 -0.000036 0.01 -0.19 52. D(C 7,C 4,C 3,H 12) 179.80 -0.000031 0.10 179.91 53. D(C 5,C 4,C 3,C 2) 179.77 -0.000046 0.08 179.85 54. D(H 13,C 5,C 4,C 7) -179.86 0.000065 -0.07 -179.93 55. D(H 13,C 5,C 4,C 3) 0.14 0.000071 0.03 0.17 56. D(O 6,C 5,C 4,C 7) 0.05 -0.000080 -0.13 -0.07 57. D(O 6,C 5,C 4,C 3) -179.95 -0.000075 -0.03 -179.98 58. D(H 14,C 7,C 4,C 5) 0.09 -0.000026 -0.03 0.06 59. D(H 14,C 7,C 4,C 3) -179.91 -0.000031 -0.13 -180.04 60. D(C 8,C 7,C 4,C 5) -179.83 0.000024 -0.10 -179.93 61. D(C 8,C 7,C 4,C 3) 0.17 0.000019 -0.19 -0.02 62. D(O 9,C 8,C 7,H 14) 0.25 -0.000043 -0.22 0.03 63. D(O 9,C 8,C 7,C 4) -179.83 -0.000094 -0.15 -179.99 64. D(C 1,C 8,C 7,H 14) -179.74 0.000094 -0.04 -179.78 65. D(C 1,C 8,C 7,C 4) 0.18 0.000042 0.02 0.20 66. D(O 9,C 8,C 1,C 2) 179.54 0.000037 0.31 179.85 67. D(O 9,C 8,C 1,O 0) -0.60 -0.000018 0.51 -0.09 68. D(C 7,C 8,C 1,C 2) -0.47 -0.000085 0.16 -0.31 69. D(C 7,C 8,C 1,O 0) 179.39 -0.000139 0.36 179.75 70. D(H 15,O 9,C 8,C 1) 174.12 -0.000557 4.87 178.99 71. D(H 15,O 9,C 8,C 7) -5.87 -0.000429 5.03 -0.83 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.856 %) Internal coordinates : 0.000 s ( 0.991 %) B/P matrices and projection : 0.001 s (30.322 %) Hessian update/contruction : 0.000 s ( 8.943 %) Making the step : 0.001 s (14.778 %) Converting the step to Cartesian: 0.000 s ( 0.788 %) Storing new data : 0.000 s ( 0.360 %) Checking convergence : 0.000 s ( 0.473 %) Final printing : 0.002 s (42.465 %) Total time : 0.004 s Time for energy+gradient : 4.190 s Time for complete geometry iter : 4.776 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.900781 -0.516262 0.018303 C -1.555114 -0.417015 0.018449 C -0.746585 -1.561492 0.110194 C 0.647537 -1.429155 0.111718 C 1.246694 -0.157411 0.020879 C 2.715127 -0.011745 0.025359 O 3.310721 1.053821 -0.049340 C 0.435332 0.998788 -0.074083 C -0.947871 0.870504 -0.077413 O -1.847115 1.900266 -0.164041 H -3.247721 0.398771 -0.053084 H -1.236568 -2.543207 0.180046 H 1.287678 -2.322843 0.183614 H 3.277023 -0.992379 0.103244 H 0.934675 1.979352 -0.143205 H -1.373034 2.750011 -0.210640 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.481682 -0.975595 0.034588 1 C 6.0000 0 12.011 -2.938739 -0.788044 0.034864 2 C 6.0000 0 12.011 -1.410842 -2.950793 0.208236 3 C 6.0000 0 12.011 1.223667 -2.700712 0.211117 4 C 6.0000 0 12.011 2.355911 -0.297463 0.039455 5 C 6.0000 0 12.011 5.130847 -0.022196 0.047921 6 O 8.0000 0 15.999 6.256356 1.991432 -0.093239 7 C 6.0000 0 12.011 0.822658 1.887435 -0.139997 8 C 6.0000 0 12.011 -1.791216 1.645014 -0.146289 9 O 8.0000 0 15.999 -3.490542 3.590982 -0.309992 10 H 1.0000 0 1.008 -6.137303 0.753569 -0.100314 11 H 1.0000 0 1.008 -2.336774 -4.805966 0.340239 12 H 1.0000 0 1.008 2.433359 -4.389538 0.346981 13 H 1.0000 0 1.008 6.192676 -1.875325 0.195103 14 H 1.0000 0 1.008 1.766280 3.740434 -0.270618 15 H 1.0000 0 1.008 -2.594658 5.196767 -0.398052 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.349322323170 0.00000000 0.00000000 C 2 1 0 1.404266407369 120.94846750 0.00000000 C 3 2 1 1.400389670336 119.75169663 180.17008798 C 4 3 2 1.408750001745 120.57378183 359.94785146 C 5 4 3 1.475646999315 120.80709770 179.84914522 O 6 5 4 1.223005688664 124.78028624 180.02379203 C 5 4 3 1.415669861810 119.85808091 359.94420738 C 8 5 4 1.389142601621 119.69733654 0.00000000 O 9 8 5 1.369873966926 125.75840002 180.01995181 H 1 2 3 0.981198453904 106.50172395 179.98477048 H 3 2 1 1.099421089898 118.37839606 0.12232943 H 4 3 2 1.101647937811 120.12480606 179.98895619 H 6 5 4 1.132888116797 114.09950224 0.16833651 H 8 5 4 1.102555186778 118.09841679 179.96604999 H 10 9 8 0.974161746595 109.83275725 359.16459630 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.549849657179 0.00000000 0.00000000 C 2 1 0 2.653678928993 120.94846750 0.00000000 C 3 2 1 2.646352957707 119.75169663 180.17008798 C 4 3 2 2.662151694458 120.57378183 359.94785146 C 5 4 3 2.788568699048 120.80709770 179.84914522 O 6 5 4 2.311145811802 124.78028624 180.02379203 C 5 4 3 2.675228334867 119.85808091 359.94420738 C 8 5 4 2.625099078027 119.69733654 0.00000000 O 9 8 5 2.588686635479 125.75840002 180.01995181 H 1 2 3 1.854196360906 106.50172395 179.98477048 H 3 2 1 2.077604765764 118.37839606 0.12232943 H 4 3 2 2.081812898462 120.12480606 179.98895619 H 6 5 4 2.140848281121 114.09950224 0.16833651 H 8 5 4 2.083527350544 118.09841679 179.96604999 H 10 9 8 1.840898911207 109.83275725 359.16459630 ************************************************************ * 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2786 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7468 la=0 lb=0: 813 shell pairs la=1 lb=0: 996 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 369 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.19 MB left = 4088.81 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.846593805713 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.292e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 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 ... 79633 Total number of batches ... 1252 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 21.6 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: 9.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -495.0980597939063159 0.00e+00 5.15e-04 1.01e-02 2.05e-02 0.700 0.1 2 -495.0983086302432525 -2.49e-04 4.55e-04 8.97e-03 1.49e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -495.0984944299490849 -1.86e-04 3.46e-04 6.51e-03 1.04e-02 0.700 0.1 4 -495.0986242758938829 -1.30e-04 8.47e-04 1.55e-02 7.31e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0989251621710423 -3.01e-04 3.11e-05 3.38e-04 1.28e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -495.0989253315912606 -1.69e-07 3.04e-05 3.15e-04 5.52e-05 0.1 7 -495.0989253578803186 -2.63e-08 1.75e-05 1.25e-04 4.05e-05 0.1 8 -495.0989253700043378 -1.21e-08 1.57e-05 1.43e-04 3.37e-05 0.1 9 -495.0989253832113377 -1.32e-08 1.06e-05 8.69e-05 1.69e-05 0.1 10 -495.0989253786148652 4.60e-09 9.24e-06 8.64e-05 1.93e-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 : -495.09892539019762 Eh -13472.32668 eV Components: Nuclear Repulsion : 487.84659380571321 Eh 13274.98070 eV Electronic Energy : -982.94551919591083 Eh -26747.30738 eV One Electron Energy: -1641.79125258409772 Eh -44675.41124 eV Two Electron Energy: 658.84573338818689 Eh 17928.10385 eV Virial components: Potential Energy : -985.76633359477637 Eh -26824.06565 eV Kinetic Energy : 490.66740820457869 Eh 13351.73897 eV Virial Ratio : 2.00903161104960 DFT components: N(Alpha) : 36.000004737129 electrons N(Beta) : 36.000004737129 electrons N(Total) : 72.000009474258 electrons E(X) : -62.861192490621 Eh E(C) : -2.433117122550 Eh E(XC) : -65.294309613171 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.5965e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.6351e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.2371e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2789e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9260e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.6494e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016880979 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.115806369497 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000388987 -0.000081713 0.000003765 2 C : -0.000272604 -0.000072722 0.000003336 3 C : -0.000128699 -0.000358406 0.000025863 4 C : 0.000108186 -0.000343567 0.000026550 5 C : 0.000273700 -0.000038944 0.000005105 6 C : 0.000390891 0.000005946 0.000003306 7 O : 0.000321521 0.000127249 -0.000006440 8 C : 0.000079600 0.000244943 -0.000018380 9 C : -0.000222624 0.000201911 -0.000017708 10 O : -0.000210898 0.000332859 -0.000027720 11 H : -0.000076995 -0.000001311 -0.000000357 12 H : -0.000045992 -0.000114461 0.000008240 13 H : 0.000039982 -0.000123195 0.000009531 14 H : 0.000111606 -0.000001378 0.000001175 15 H : 0.000054765 0.000119042 -0.000008612 16 H : -0.000033452 0.000103746 -0.000007652 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 ... 0.0011205960 RMS gradient ... 0.0001617441 MAX gradient ... 0.0003908914 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000538463 -0.000304971 0.000080619 2 C : -0.001370426 0.000452096 0.000134544 3 C : -0.000133221 -0.000080631 -0.000021868 4 C : 0.000126219 -0.000172337 0.000106760 5 C : -0.000093080 0.000266227 -0.000181395 6 C : 0.000202784 -0.000223312 0.000363941 7 O : -0.000294061 -0.000112028 -0.000103042 8 C : 0.000091108 0.000536129 -0.000016544 9 C : -0.000110101 0.000216910 -0.000288211 10 O : 0.000633487 -0.000554234 -0.000019461 11 H : 0.000315255 0.000041877 -0.000002855 12 H : 0.000032036 -0.000024201 -0.000053151 13 H : 0.000046777 0.000017932 -0.000040821 14 H : 0.000137175 0.000033702 -0.000099424 15 H : 0.000080560 -0.000004698 0.000054091 16 H : -0.000202975 -0.000088459 0.000086816 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000652390 -0.0000955654 0.0001090997 Norm of the Cartesian gradient ... 0.0020904537 RMS gradient ... 0.0003017310 MAX gradient ... 0.0013704257 ------- TIMINGS ------- Total SCF gradient time .... 0.417 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.013 sec ( 3.2%) RI-J Coulomb gradient .... 0.104 sec ( 25.0%) XC gradient .... 0.258 sec ( 61.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.115806369 Eh Current gradient norm .... 0.002090454 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 .... 0.999797277 Lowest eigenvalues of augmented Hessian: -0.000008830 0.004869398 0.014062354 0.016609679 0.023028252 Length of the computed step .... 0.020138742 The final length of the internal step .... 0.020138742 Converting the step to Cartesian space: Initial RMS(Int)= 0.0023900289 Transforming coordinates: Iter 0: RMS(Cart)= 0.0027083218 RMS(Int)= 0.7456530844 done Storing new coordinates .... done The predicted energy change is .... -0.000004417 Previously predicted energy change .... -0.000049403 Actually observed energy change .... -0.000054802 Ratio of predicted to observed change .... 1.109267323 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000548016 0.0000050000 NO RMS gradient 0.0002000042 0.0001000000 NO MAX gradient 0.0008322348 0.0003000000 NO RMS step 0.0023900289 0.0020000000 NO MAX step 0.0138344771 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.08 Max(Dihed) 0.79 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) 1.3493 -0.000832 0.0007 1.3500 2. B(C 2,C 1) 1.4043 0.000124 -0.0001 1.4042 3. B(C 3,C 2) 1.4004 0.000193 -0.0001 1.4003 4. B(C 4,C 3) 1.4088 0.000162 -0.0002 1.4086 5. B(C 5,C 4) 1.4756 0.000016 -0.0000 1.4756 6. B(O 6,C 5) 1.2230 -0.000236 0.0001 1.2231 7. B(C 7,C 4) 1.4157 0.000131 -0.0001 1.4156 8. B(C 8,C 7) 1.3891 0.000134 -0.0001 1.3890 9. B(C 8,C 1) 1.4268 0.000102 -0.0000 1.4267 10. B(O 9,C 8) 1.3699 -0.000770 0.0006 1.3705 11. B(H 10,O 0) 0.9812 -0.000071 0.0000 0.9812 12. B(H 11,C 2) 1.0994 0.000004 -0.0000 1.0994 13. B(H 12,C 3) 1.1016 0.000010 -0.0000 1.1016 14. B(H 13,C 5) 1.1329 0.000033 0.0000 1.1329 15. B(H 14,C 7) 1.1026 0.000029 -0.0000 1.1025 16. B(H 15,O 9) 0.9742 -0.000179 0.0002 0.9743 17. A(C 1,O 0,H 10) 106.50 -0.000576 0.08 106.58 18. A(O 0,C 1,C 2) 120.95 -0.000046 -0.00 120.94 19. A(C 2,C 1,C 8) 119.66 -0.000166 0.02 119.68 20. A(O 0,C 1,C 8) 119.39 0.000212 -0.02 119.38 21. A(C 1,C 2,C 3) 119.75 -0.000016 0.01 119.76 22. A(C 3,C 2,H 11) 121.87 -0.000029 -0.01 121.86 23. A(C 1,C 2,H 11) 118.38 0.000045 0.00 118.38 24. A(C 2,C 3,C 4) 120.57 0.000026 -0.01 120.57 25. A(C 4,C 3,H 12) 119.30 -0.000063 0.02 119.32 26. A(C 2,C 3,H 12) 120.12 0.000038 -0.01 120.11 27. A(C 5,C 4,C 7) 119.33 0.000008 -0.01 119.32 28. A(C 3,C 4,C 7) 119.86 0.000110 -0.01 119.84 29. A(C 3,C 4,C 5) 120.81 -0.000118 0.02 120.83 30. A(O 6,C 5,H 13) 121.12 0.000061 -0.01 121.11 31. A(C 4,C 5,O 6) 124.78 -0.000415 0.06 124.84 32. A(C 4,C 5,H 13) 114.10 0.000354 -0.04 114.06 33. A(C 8,C 7,H 14) 122.20 0.000230 -0.02 122.18 34. A(C 4,C 7,H 14) 118.10 0.000069 -0.02 118.08 35. A(C 4,C 7,C 8) 119.70 -0.000300 0.05 119.74 36. A(C 7,C 8,O 9) 125.76 0.000071 -0.00 125.76 37. A(C 1,C 8,O 9) 113.78 -0.000417 0.05 113.83 38. A(C 1,C 8,C 7) 120.46 0.000346 -0.05 120.41 39. A(C 8,O 9,H 15) 109.83 0.000238 -0.05 109.79 40. D(C 2,C 1,O 0,H 10) 179.98 0.000006 -0.05 179.94 41. D(C 8,C 1,O 0,H 10) -0.08 -0.000008 -0.04 -0.11 42. D(H 11,C 2,C 1,C 8) -179.82 0.000052 -0.11 -179.92 43. D(C 3,C 2,C 1,O 0) -179.83 0.000042 -0.14 -179.97 44. D(H 11,C 2,C 1,O 0) 0.12 0.000038 -0.10 0.03 45. D(C 3,C 2,C 1,C 8) 0.23 0.000056 -0.14 0.09 46. D(C 4,C 3,C 2,C 1) -0.05 -0.000009 0.03 -0.02 47. D(H 12,C 3,C 2,H 11) 0.04 0.000002 -0.03 0.01 48. D(C 4,C 3,C 2,H 11) 180.00 -0.000005 -0.01 179.98 49. D(H 12,C 3,C 2,C 1) 179.99 -0.000002 0.01 180.00 50. D(C 7,C 4,C 3,C 2) -0.06 -0.000019 0.05 -0.00 51. D(C 5,C 4,C 3,H 12) -0.19 -0.000043 0.09 -0.10 52. D(C 7,C 4,C 3,H 12) 179.90 -0.000026 0.06 179.97 53. D(C 5,C 4,C 3,C 2) 179.85 -0.000036 0.08 179.93 54. D(H 13,C 5,C 4,C 7) -179.93 0.000089 -0.04 -179.96 55. D(H 13,C 5,C 4,C 3) 0.17 0.000107 -0.07 0.10 56. D(O 6,C 5,C 4,C 7) -0.07 -0.000116 0.06 -0.01 57. D(O 6,C 5,C 4,C 3) -179.98 -0.000098 0.03 -179.94 58. D(H 14,C 7,C 4,C 5) 0.06 -0.000005 -0.00 0.06 59. D(H 14,C 7,C 4,C 3) 179.97 -0.000022 0.02 179.99 60. D(C 8,C 7,C 4,C 5) -179.93 0.000015 -0.04 -179.96 61. D(C 8,C 7,C 4,C 3) -0.02 -0.000003 -0.01 -0.03 62. D(O 9,C 8,C 7,H 14) 0.03 -0.000011 -0.03 0.01 63. D(O 9,C 8,C 7,C 4) -179.98 -0.000032 0.01 -179.97 64. D(C 1,C 8,C 7,H 14) -179.78 0.000072 -0.14 -179.93 65. D(C 1,C 8,C 7,C 4) 0.20 0.000052 -0.11 0.09 66. D(O 9,C 8,C 1,C 2) 179.85 -0.000006 0.07 179.92 67. D(O 9,C 8,C 1,O 0) -0.09 0.000008 0.06 -0.02 68. D(C 7,C 8,C 1,C 2) -0.31 -0.000079 0.19 -0.12 69. D(C 7,C 8,C 1,O 0) 179.75 -0.000065 0.18 179.93 70. D(H 15,O 9,C 8,C 1) 178.99 -0.000111 0.79 179.79 71. D(H 15,O 9,C 8,C 7) -0.84 -0.000033 0.68 -0.16 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.957 %) Internal coordinates : 0.000 s ( 1.027 %) B/P matrices and projection : 0.001 s (31.552 %) Hessian update/contruction : 0.000 s ( 9.848 %) Making the step : 0.001 s (24.504 %) Converting the step to Cartesian: 0.000 s ( 0.700 %) Storing new data : 0.000 s ( 0.397 %) Checking convergence : 0.000 s ( 0.607 %) Final printing : 0.001 s (30.362 %) Total time : 0.004 s Time for energy+gradient : 4.194 s Time for complete geometry iter : 4.808 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.901136 -0.516651 0.016031 C -1.554790 -0.417059 0.018747 C -0.746293 -1.561461 0.110601 C 0.647746 -1.429270 0.112007 C 1.246765 -0.157607 0.021492 C 2.715124 -0.011381 0.024055 O 3.311363 1.053985 -0.049892 C 0.435068 0.998410 -0.071920 C -0.948096 0.870896 -0.074288 O -1.847213 1.901658 -0.159733 H -3.249412 0.398018 -0.054136 H -1.236188 -2.543246 0.180013 H 1.287608 -2.323155 0.183782 H 3.276741 -0.992230 0.101503 H 0.934472 1.978911 -0.141259 H -1.371760 2.750183 -0.217001 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.482353 -0.976330 0.030294 1 C 6.0000 0 12.011 -2.938128 -0.788127 0.035427 2 C 6.0000 0 12.011 -1.410289 -2.950734 0.209005 3 C 6.0000 0 12.011 1.224063 -2.700930 0.211663 4 C 6.0000 0 12.011 2.356044 -0.297833 0.040614 5 C 6.0000 0 12.011 5.130841 -0.021507 0.045457 6 O 8.0000 0 15.999 6.257568 1.991743 -0.094282 7 C 6.0000 0 12.011 0.822159 1.886722 -0.135910 8 C 6.0000 0 12.011 -1.791642 1.645754 -0.140385 9 O 8.0000 0 15.999 -3.490727 3.593613 -0.301851 10 H 1.0000 0 1.008 -6.140499 0.752145 -0.102302 11 H 1.0000 0 1.008 -2.336057 -4.806039 0.340175 12 H 1.0000 0 1.008 2.433227 -4.390127 0.347298 13 H 1.0000 0 1.008 6.192143 -1.875042 0.191813 14 H 1.0000 0 1.008 1.765897 3.739600 -0.266941 15 H 1.0000 0 1.008 -2.592250 5.197093 -0.410072 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.350027001570 0.00000000 0.00000000 C 2 1 0 1.404194772302 120.94482111 0.00000000 C 3 2 1 1.400293138068 119.75752696 180.03628474 C 4 3 2 1.408596894799 120.56532807 359.97437006 C 5 4 3 1.475624346022 120.83148434 179.92760362 O 6 5 4 1.223099831312 124.84030262 180.05744143 C 5 4 3 1.415610466395 119.84370544 0.00000000 C 8 5 4 1.389031210565 119.74324305 359.97218087 O 9 8 5 1.370468181441 125.75741538 180.03309372 H 1 2 3 0.981244045503 106.57937406 179.93950284 H 3 2 1 1.099416596024 118.38259051 0.02613551 H 4 3 2 1.101637621940 120.11253334 180.00230312 H 6 5 4 1.132905851266 114.05511191 0.10240829 H 8 5 4 1.102539986473 118.07699507 179.99156834 H 10 9 8 0.974336055170 109.78710686 359.84139294 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.551181306367 0.00000000 0.00000000 C 2 1 0 2.653543558334 120.94482111 0.00000000 C 3 2 1 2.646170538157 119.75752696 180.03628474 C 4 3 2 2.661862364261 120.56532807 359.97437006 C 5 4 3 2.788525890528 120.83148434 179.92760362 O 6 5 4 2.311323715624 124.84030262 180.05744143 C 5 4 3 2.675116093799 119.84370544 0.00000000 C 8 5 4 2.624888579437 119.74324305 359.97218087 O 9 8 5 2.589809538176 125.75741538 180.03309372 H 1 2 3 1.854282516541 106.57937406 179.93950284 H 3 2 1 2.077596273574 118.38259051 0.02613551 H 4 3 2 2.081793404291 120.11253334 180.00230312 H 6 5 4 2.140881794410 114.05511191 0.10240829 H 8 5 4 2.083498626131 118.07699507 179.99156834 H 10 9 8 1.841228306677 109.78710686 359.84139294 ************************************************************ * 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2786 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7468 la=0 lb=0: 813 shell pairs la=1 lb=0: 996 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 369 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.19 MB left = 4088.81 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.794493164343 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.288e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 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 ... 79630 Total number of batches ... 1253 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 21.6 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: 9.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -495.0989087086957170 0.00e+00 4.55e-04 5.08e-03 2.01e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -495.0989311340155155 -2.24e-05 1.49e-04 1.48e-03 1.67e-04 0.1 3 -495.0989323453787847 -1.21e-06 8.02e-05 5.42e-04 9.32e-05 0.1 4 -495.0989318058112758 5.40e-07 6.63e-05 5.22e-04 1.60e-04 0.1 5 -495.0989325807403247 -7.75e-07 2.15e-05 1.28e-04 2.54e-05 0.1 6 -495.0989324979559569 8.28e-08 1.55e-05 8.77e-05 5.11e-05 0.1 7 -495.0989326007414775 -1.03e-07 3.97e-06 2.37e-05 3.96e-06 0.1 8 -495.0989325991606620 1.58e-09 2.56e-06 1.74e-05 9.10e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.09893260373860 Eh -13472.32688 eV Components: Nuclear Repulsion : 487.79449316434261 Eh 13273.56297 eV Electronic Energy : -982.89342576808122 Eh -26745.88985 eV One Electron Energy: -1641.68753869710940 Eh -44672.58904 eV Two Electron Energy: 658.79411292902819 Eh 17926.69919 eV Virial components: Potential Energy : -985.76365435139473 Eh -26823.99274 eV Kinetic Energy : 490.66472174765607 Eh 13351.66586 eV Virial Ratio : 2.00903715033820 DFT components: N(Alpha) : 36.000004318813 electrons N(Beta) : 36.000004318813 electrons N(Total) : 72.000008637627 electrons E(X) : -62.860565680381 Eh E(C) : -2.433047843108 Eh E(XC) : -65.293613523489 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.5808e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7377e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.5583e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9951e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.1033e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9783e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016879614 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.115812217911 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000389039 -0.000081845 0.000003250 2 C : -0.000272505 -0.000072784 0.000003302 3 C : -0.000128593 -0.000358316 0.000025781 4 C : 0.000108134 -0.000343477 0.000026514 5 C : 0.000273549 -0.000039023 0.000005112 6 C : 0.000390892 0.000006043 0.000002936 7 O : 0.000321540 0.000127211 -0.000006625 8 C : 0.000079417 0.000244752 -0.000017882 9 C : -0.000222620 0.000202050 -0.000017194 10 O : -0.000210624 0.000333106 -0.000027016 11 H : -0.000077002 -0.000001345 -0.000000461 12 H : -0.000045981 -0.000114467 0.000008198 13 H : 0.000039961 -0.000123193 0.000009514 14 H : 0.000111623 -0.000001363 0.000001069 15 H : 0.000054746 0.000119036 -0.000008498 16 H : -0.000033500 0.000103617 -0.000008001 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 ... 0.0011204421 RMS gradient ... 0.0001617219 MAX gradient ... 0.0003908917 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000108049 -0.000217066 -0.000009105 2 C : -0.000590744 0.000180481 0.000056280 3 C : -0.000042257 -0.000035296 -0.000006740 4 C : 0.000085958 -0.000070534 0.000054604 5 C : -0.000091744 0.000051325 -0.000088776 6 C : 0.000006706 -0.000157809 0.000133177 7 O : -0.000070291 0.000001152 -0.000030390 8 C : -0.000009564 0.000308663 0.000007811 9 C : 0.000125619 0.000072996 -0.000095055 10 O : 0.000237122 -0.000236327 0.000003096 11 H : 0.000114024 0.000092410 0.000024192 12 H : 0.000049068 -0.000030372 -0.000020377 13 H : 0.000022463 0.000011296 -0.000019581 14 H : 0.000110301 0.000030122 -0.000035441 15 H : 0.000060544 -0.000032041 0.000020137 16 H : -0.000115255 0.000031000 0.000006171 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000681293 -0.0000902235 0.0001176158 Norm of the Cartesian gradient ... 0.0009098097 RMS gradient ... 0.0001313197 MAX gradient ... 0.0005907442 ------- TIMINGS ------- Total SCF gradient time .... 0.427 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.026 sec ( 6.1%) RI-J Coulomb gradient .... 0.112 sec ( 26.3%) XC gradient .... 0.258 sec ( 60.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.115812218 Eh Current gradient norm .... 0.000909810 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 .... 0.999978183 Lowest eigenvalues of augmented Hessian: -0.000002401 0.005034700 0.014065991 0.016866535 0.022666514 Length of the computed step .... 0.006605759 The final length of the internal step .... 0.006605759 Converting the step to Cartesian space: Initial RMS(Int)= 0.0007839593 Transforming coordinates: Iter 0: RMS(Cart)= 0.0011578891 RMS(Int)= 1.8262967676 done Storing new coordinates .... done The predicted energy change is .... -0.000001201 Previously predicted energy change .... -0.000004417 Actually observed energy change .... -0.000005848 Ratio of predicted to observed change .... 1.324088958 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000058484 0.0000050000 NO RMS gradient 0.0000864563 0.0001000000 YES MAX gradient 0.0002592046 0.0003000000 YES RMS step 0.0007839593 0.0020000000 YES MAX step 0.0030768087 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.06 Max(Dihed) 0.18 Max(Improp) 0.00 --------------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3500 -0.000212 0.0003 1.3504 2. B(C 2,C 1) 1.4042 0.000122 -0.0001 1.4041 3. B(C 3,C 2) 1.4003 0.000090 -0.0001 1.4002 4. B(C 4,C 3) 1.4086 0.000033 -0.0000 1.4085 5. B(C 5,C 4) 1.4756 0.000034 -0.0001 1.4756 6. B(O 6,C 5) 1.2231 -0.000033 -0.0000 1.2231 7. B(C 7,C 4) 1.4156 0.000083 -0.0001 1.4155 8. B(C 8,C 7) 1.3890 0.000036 -0.0001 1.3890 9. B(C 8,C 1) 1.4267 0.000140 -0.0001 1.4266 10. B(O 9,C 8) 1.3705 -0.000235 0.0003 1.3708 11. B(H 10,O 0) 0.9812 0.000046 -0.0001 0.9811 12. B(H 11,C 2) 1.0994 0.000004 -0.0000 1.0994 13. B(H 12,C 3) 1.1016 0.000002 0.0000 1.1016 14. B(H 13,C 5) 1.1329 0.000028 -0.0000 1.1329 15. B(H 14,C 7) 1.1025 -0.000002 0.0000 1.1026 16. B(H 15,O 9) 0.9743 -0.000028 0.0000 0.9744 17. A(C 1,O 0,H 10) 106.58 -0.000259 0.06 106.64 18. A(O 0,C 1,C 2) 120.94 0.000013 -0.01 120.94 19. A(C 2,C 1,C 8) 119.68 -0.000119 0.03 119.70 20. A(O 0,C 1,C 8) 119.38 0.000106 -0.02 119.36 21. A(C 1,C 2,C 3) 119.76 0.000005 -0.00 119.76 22. A(C 3,C 2,H 11) 121.86 -0.000060 0.01 121.87 23. A(C 1,C 2,H 11) 118.38 0.000054 -0.01 118.37 24. A(C 2,C 3,C 4) 120.57 0.000011 -0.00 120.56 25. A(C 4,C 3,H 12) 119.32 -0.000030 0.01 119.33 26. A(C 2,C 3,H 12) 120.11 0.000020 -0.01 120.11 27. A(C 5,C 4,C 7) 119.32 -0.000033 0.00 119.33 28. A(C 3,C 4,C 7) 119.84 0.000079 -0.02 119.83 29. A(C 3,C 4,C 5) 120.83 -0.000046 0.01 120.84 30. A(O 6,C 5,H 13) 121.10 -0.000031 0.01 121.11 31. A(C 4,C 5,O 6) 124.84 -0.000174 0.05 124.89 32. A(C 4,C 5,H 13) 114.06 0.000205 -0.05 114.00 33. A(C 8,C 7,H 14) 122.18 0.000146 -0.03 122.14 34. A(C 4,C 7,H 14) 118.08 -0.000001 -0.00 118.08 35. A(C 4,C 7,C 8) 119.74 -0.000145 0.04 119.78 36. A(C 7,C 8,O 9) 125.76 0.000072 -0.01 125.75 37. A(C 1,C 8,O 9) 113.83 -0.000241 0.05 113.88 38. A(C 1,C 8,C 7) 120.41 0.000168 -0.04 120.37 39. A(C 8,O 9,H 15) 109.79 0.000211 -0.06 109.73 40. D(C 2,C 1,O 0,H 10) 179.94 -0.000023 0.04 179.98 41. D(C 8,C 1,O 0,H 10) -0.11 -0.000035 0.07 -0.05 42. D(H 11,C 2,C 1,C 8) -179.92 0.000021 -0.07 -180.00 43. D(C 3,C 2,C 1,O 0) -179.96 0.000010 -0.05 -180.01 44. D(H 11,C 2,C 1,O 0) 0.03 0.000010 -0.04 -0.02 45. D(C 3,C 2,C 1,C 8) 0.09 0.000021 -0.08 0.01 46. D(C 4,C 3,C 2,C 1) -0.03 -0.000005 0.02 -0.01 47. D(H 12,C 3,C 2,H 11) 0.01 0.000001 -0.01 0.00 48. D(C 4,C 3,C 2,H 11) 179.98 -0.000005 0.01 180.00 49. D(H 12,C 3,C 2,C 1) -180.00 0.000001 -0.00 -180.00 50. D(C 7,C 4,C 3,C 2) -0.01 -0.000003 0.01 0.01 51. D(C 5,C 4,C 3,H 12) -0.10 -0.000020 0.07 -0.03 52. D(C 7,C 4,C 3,H 12) 179.97 -0.000009 0.03 180.00 53. D(C 5,C 4,C 3,C 2) 179.93 -0.000013 0.05 179.98 54. D(H 13,C 5,C 4,C 7) -179.96 0.000030 -0.03 -179.99 55. D(H 13,C 5,C 4,C 3) 0.10 0.000040 -0.06 0.04 56. D(O 6,C 5,C 4,C 7) -0.01 -0.000037 0.03 0.02 57. D(O 6,C 5,C 4,C 3) -179.94 -0.000027 -0.01 -179.95 58. D(H 14,C 7,C 4,C 5) 0.06 0.000005 -0.02 0.04 59. D(H 14,C 7,C 4,C 3) 179.99 -0.000005 0.02 180.01 60. D(C 8,C 7,C 4,C 5) -179.96 0.000004 -0.02 -179.98 61. D(C 8,C 7,C 4,C 3) -0.03 -0.000006 0.02 -0.01 62. D(O 9,C 8,C 7,H 14) 0.01 0.000004 -0.01 0.00 63. D(O 9,C 8,C 7,C 4) -179.97 0.000004 -0.01 -179.98 64. D(C 1,C 8,C 7,H 14) -179.93 0.000021 -0.08 -180.01 65. D(C 1,C 8,C 7,C 4) 0.09 0.000022 -0.08 0.01 66. D(O 9,C 8,C 1,C 2) 179.93 -0.000014 0.05 179.98 67. D(O 9,C 8,C 1,O 0) -0.02 -0.000003 0.02 0.00 68. D(C 7,C 8,C 1,C 2) -0.12 -0.000030 0.11 -0.01 69. D(C 7,C 8,C 1,O 0) 179.93 -0.000019 0.08 180.01 70. D(H 15,O 9,C 8,C 1) 179.79 -0.000015 0.18 179.96 71. D(H 15,O 9,C 8,C 7) -0.16 0.000002 0.11 -0.05 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.298 %) Internal coordinates : 0.000 s ( 0.298 %) B/P matrices and projection : 0.000 s ( 7.431 %) Hessian update/contruction : 0.000 s ( 3.020 %) Making the step : 0.000 s ( 7.332 %) Converting the step to Cartesian: 0.000 s ( 0.616 %) Storing new data : 0.000 s ( 0.318 %) Checking convergence : 0.000 s ( 0.497 %) Final printing : 0.004 s (80.191 %) Total time : 0.005 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 12 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.901107 -0.516925 0.014877 C -1.554445 -0.417131 0.018622 C -0.746054 -1.561417 0.110896 C 0.647893 -1.429232 0.112303 C 1.246837 -0.157587 0.021780 C 2.715112 -0.011057 0.023231 O 3.311932 1.053959 -0.050869 C 0.434785 0.998108 -0.071372 C -0.948367 0.871045 -0.073112 O -1.847214 1.902543 -0.158109 H -3.250413 0.397192 -0.055969 H -1.236161 -2.543073 0.180493 H 1.287639 -2.323170 0.184463 H 3.276076 -0.992237 0.101080 H 0.933887 1.978757 -0.141086 H -1.370400 2.750226 -0.217228 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.482298 -0.976847 0.028114 1 C 6.0000 0 12.011 -2.937475 -0.788263 0.035191 2 C 6.0000 0 12.011 -1.409837 -2.950650 0.209562 3 C 6.0000 0 12.011 1.224341 -2.700857 0.212222 4 C 6.0000 0 12.011 2.356181 -0.297796 0.041159 5 C 6.0000 0 12.011 5.130818 -0.020895 0.043901 6 O 8.0000 0 15.999 6.258644 1.991693 -0.096128 7 C 6.0000 0 12.011 0.821625 1.886150 -0.134874 8 C 6.0000 0 12.011 -1.792154 1.646036 -0.138161 9 O 8.0000 0 15.999 -3.490729 3.595286 -0.298782 10 H 1.0000 0 1.008 -6.142391 0.750585 -0.105766 11 H 1.0000 0 1.008 -2.336006 -4.805712 0.341082 12 H 1.0000 0 1.008 2.433286 -4.390156 0.348584 13 H 1.0000 0 1.008 6.190886 -1.875057 0.191013 14 H 1.0000 0 1.008 1.764790 3.739309 -0.266614 15 H 1.0000 0 1.008 -2.589681 5.197174 -0.410501 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.350359726431 0.00000000 0.00000000 C 2 1 0 1.404065726520 120.93912251 0.00000000 C 3 2 1 1.400201045621 119.75597883 179.98545358 C 4 3 2 1.408548742333 120.56298937 0.00000000 C 5 4 3 1.475569092722 120.84432707 179.97674258 O 6 5 4 1.223087522491 124.88697750 180.05157638 C 5 4 3 1.415533489269 119.82655101 0.00000000 C 8 5 4 1.388977652475 119.77935064 0.00000000 O 9 8 5 1.370817144712 125.74606606 180.02252978 H 1 2 3 0.981144731373 106.64202614 179.97569285 H 3 2 1 1.099408194431 118.37157076 0.00000000 H 4 3 2 1.101639105793 120.10516393 179.99957458 H 6 5 4 1.132896841593 114.00231846 0.03782138 H 8 5 4 1.102558596411 118.07572003 180.01201523 H 10 9 8 0.974377840114 109.72593277 359.95039372 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.551810065232 0.00000000 0.00000000 C 2 1 0 2.653299697147 120.93912251 0.00000000 C 3 2 1 2.645996508653 119.75597883 179.98545358 C 4 3 2 2.661771369289 120.56298937 0.00000000 C 5 4 3 2.788421476923 120.84432707 179.97674258 O 6 5 4 2.311300455324 124.88697750 180.05157638 C 5 4 3 2.674970628112 119.82655101 0.00000000 C 8 5 4 2.624787369314 119.77935064 0.00000000 O 9 8 5 2.590468983189 125.74606606 180.02252978 H 1 2 3 1.854094840035 106.64202614 179.97569285 H 3 2 1 2.077580396864 118.37157076 0.00000000 H 4 3 2 2.081796208367 120.10516393 179.99957458 H 6 5 4 2.140864768595 114.00231846 0.03782138 H 8 5 4 2.083533793818 118.07572003 180.01201523 H 10 9 8 1.841307268777 109.72593277 359.95039372 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 ************************************************************ * 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2786 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7469 la=0 lb=0: 813 shell pairs la=1 lb=0: 996 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 369 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.19 MB left = 4088.81 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.774790271093 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.285e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 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 ... 79628 Total number of batches ... 1253 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 21.6 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 .... 556 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 72 Basis Dimension Dim .... 170 Nuclear Repulsion ENuc .... 487.7747902711 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -495.0989315426792245 0.00e+00 2.54e-04 2.15e-03 4.15e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -495.0989341928153635 -2.65e-06 6.80e-05 5.39e-04 3.56e-05 0.1 3 -495.0989343074189719 -1.15e-07 3.86e-05 2.38e-04 5.36e-05 0.1 4 -495.0989343014601900 5.96e-09 3.42e-05 2.47e-04 4.78e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.09893437640699 Eh -13472.32692 eV Components: Nuclear Repulsion : 487.77479027109268 Eh 13273.02683 eV Electronic Energy : -982.87372464749967 Eh -26745.35376 eV One Electron Energy: -1641.64759737030909 Eh -44671.50218 eV Two Electron Energy: 658.77387272280941 Eh 17926.14842 eV Virial components: Potential Energy : -985.76318940823182 Eh -26823.98009 eV Kinetic Energy : 490.66425503182484 Eh 13351.65316 eV Virial Ratio : 2.00903811373888 DFT components: N(Alpha) : 36.000004149402 electrons N(Beta) : 36.000004149402 electrons N(Total) : 72.000008298804 electrons E(X) : -62.860475601414 Eh E(C) : -2.433026582408 Eh E(XC) : -65.293502183822 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.9588e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.4702e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.4211e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 5.1899e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.7819e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3718e-04 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.819129 -512.0945 1 2.0000 -18.805997 -511.7372 2 2.0000 -18.743070 -510.0249 3 2.0000 -9.974888 -271.4305 4 2.0000 -9.973794 -271.4007 5 2.0000 -9.969306 -271.2786 6 2.0000 -9.916487 -269.8413 7 2.0000 -9.916058 -269.8297 8 2.0000 -9.912272 -269.7266 9 2.0000 -9.908982 -269.6371 10 2.0000 -0.998460 -27.1695 11 2.0000 -0.969064 -26.3696 12 2.0000 -0.928632 -25.2694 13 2.0000 -0.779809 -21.2197 14 2.0000 -0.686708 -18.6863 15 2.0000 -0.680492 -18.5171 16 2.0000 -0.597159 -16.2495 17 2.0000 -0.583298 -15.8723 18 2.0000 -0.517780 -14.0895 19 2.0000 -0.505812 -13.7639 20 2.0000 -0.499008 -13.5787 21 2.0000 -0.443843 -12.0776 22 2.0000 -0.411446 -11.1960 23 2.0000 -0.401658 -10.9297 24 2.0000 -0.396587 -10.7917 25 2.0000 -0.389120 -10.5885 26 2.0000 -0.367505 -10.0003 27 2.0000 -0.352265 -9.5856 28 2.0000 -0.350163 -9.5284 29 2.0000 -0.339904 -9.2493 30 2.0000 -0.338826 -9.2199 31 2.0000 -0.312870 -8.5136 32 2.0000 -0.295142 -8.0312 33 2.0000 -0.229271 -6.2388 34 2.0000 -0.202197 -5.5021 35 2.0000 -0.202155 -5.5009 36 0.0000 -0.086392 -2.3509 37 0.0000 -0.042394 -1.1536 38 0.0000 -0.002098 -0.0571 39 0.0000 0.009683 0.2635 40 0.0000 0.044290 1.2052 41 0.0000 0.058109 1.5812 42 0.0000 0.071392 1.9427 43 0.0000 0.098516 2.6808 44 0.0000 0.114008 3.1023 45 0.0000 0.124990 3.4012 46 0.0000 0.149043 4.0557 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.131814 1 C : 0.089317 2 C : -0.047865 3 C : 0.004568 4 C : -0.023400 5 C : 0.124719 6 O : -0.184231 7 C : -0.078472 8 C : 0.123702 9 O : -0.200972 10 H : 0.182016 11 H : -0.002634 12 H : -0.006038 13 H : -0.023619 14 H : -0.017849 15 H : 0.192572 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.669229 s : 3.669229 pz : 1.768437 p : 4.448612 px : 1.282846 py : 1.397329 dz2 : 0.001967 d : 0.013973 dxz : 0.002528 dyz : 0.000846 dx2y2 : 0.005645 dxy : 0.002986 1 C s : 3.005302 s : 3.005302 pz : 0.994694 p : 2.833350 px : 0.803045 py : 1.035611 dz2 : 0.005245 d : 0.072031 dxz : 0.017944 dyz : 0.006168 dx2y2 : 0.022254 dxy : 0.020420 2 C s : 3.270923 s : 3.270923 pz : 1.037602 p : 2.747402 px : 0.863404 py : 0.846396 dz2 : 0.002359 d : 0.029540 dxz : 0.005375 dyz : 0.002984 dx2y2 : 0.007384 dxy : 0.011439 3 C s : 3.223261 s : 3.223261 pz : 0.980172 p : 2.740382 px : 0.875768 py : 0.884442 dz2 : 0.002250 d : 0.031789 dxz : 0.005818 dyz : 0.003553 dx2y2 : 0.009045 dxy : 0.011124 4 C s : 3.060489 s : 3.060489 pz : 1.033472 p : 2.925805 px : 0.941430 py : 0.950904 dz2 : 0.002926 d : 0.037105 dxz : 0.003840 dyz : 0.006936 dx2y2 : 0.012524 dxy : 0.010879 5 C s : 3.172117 s : 3.172117 pz : 0.813894 p : 2.622154 px : 0.926551 py : 0.881708 dz2 : 0.004106 d : 0.081011 dxz : 0.008277 dyz : 0.010976 dx2y2 : 0.032156 dxy : 0.025496 6 O s : 3.757622 s : 3.757622 pz : 1.306597 p : 4.409658 px : 1.683145 py : 1.419916 dz2 : 0.001832 d : 0.016952 dxz : 0.001372 dyz : 0.004022 dx2y2 : 0.004450 dxy : 0.005275 7 C s : 3.329622 s : 3.329622 pz : 1.017600 p : 2.718867 px : 0.876447 py : 0.824820 dz2 : 0.002425 d : 0.029983 dxz : 0.006394 dyz : 0.002805 dx2y2 : 0.010182 dxy : 0.008177 8 C s : 2.986274 s : 2.986274 pz : 1.050652 p : 2.820881 px : 0.840659 py : 0.929571 dz2 : 0.005280 d : 0.069143 dxz : 0.011511 dyz : 0.011147 dx2y2 : 0.017611 dxy : 0.023595 9 O s : 3.681524 s : 3.681524 pz : 1.820772 p : 4.506809 px : 1.520447 py : 1.165590 dz2 : 0.001837 d : 0.012639 dxz : 0.001943 dyz : 0.001023 dx2y2 : 0.002058 dxy : 0.005778 10 H s : 0.747837 s : 0.747837 pz : 0.017574 p : 0.070147 px : 0.016963 py : 0.035610 11 H s : 0.979997 s : 0.979997 pz : 0.005073 p : 0.022637 px : 0.005546 py : 0.012018 12 H s : 0.983358 s : 0.983358 pz : 0.004996 p : 0.022681 px : 0.007152 py : 0.010532 13 H s : 1.005002 s : 1.005002 pz : 0.002602 p : 0.018617 px : 0.005677 py : 0.010339 14 H s : 0.994619 s : 0.994619 pz : 0.005032 p : 0.023230 px : 0.006659 py : 0.011540 15 H s : 0.739543 s : 0.739543 pz : 0.017643 p : 0.067885 px : 0.018693 py : 0.031549 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.012993 1 C : 0.031240 2 C : -0.055354 3 C : -0.014157 4 C : -0.097706 5 C : 0.080004 6 O : -0.140938 7 C : -0.045338 8 C : 0.000249 9 O : -0.047600 10 H : 0.093712 11 H : 0.041073 12 H : 0.034484 13 H : -0.008814 14 H : 0.035700 15 H : 0.106437 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.422595 s : 3.422595 pz : 1.738705 p : 4.563165 px : 1.339788 py : 1.484673 dz2 : 0.003938 d : 0.027233 dxz : 0.004082 dyz : 0.000462 dx2y2 : 0.012437 dxy : 0.006315 1 C s : 2.849255 s : 2.849255 pz : 0.975488 p : 2.952285 px : 0.891471 py : 1.085327 dz2 : 0.011450 d : 0.167220 dxz : 0.035098 dyz : 0.012558 dx2y2 : 0.055508 dxy : 0.052606 2 C s : 2.868249 s : 2.868249 pz : 1.019514 p : 3.104090 px : 1.052153 py : 1.032424 dz2 : 0.006106 d : 0.083015 dxz : 0.011639 dyz : 0.005572 dx2y2 : 0.025252 dxy : 0.034446 3 C s : 2.866923 s : 2.866923 pz : 0.966415 p : 3.060005 px : 1.048214 py : 1.045376 dz2 : 0.005679 d : 0.087228 dxz : 0.012223 dyz : 0.007207 dx2y2 : 0.028426 dxy : 0.033693 4 C s : 2.869433 s : 2.869433 pz : 1.012614 p : 3.124637 px : 1.050305 py : 1.061719 dz2 : 0.008304 d : 0.103635 dxz : 0.007716 dyz : 0.014920 dx2y2 : 0.038280 dxy : 0.034416 5 C s : 2.896750 s : 2.896750 pz : 0.801297 p : 2.827784 px : 1.024267 py : 1.002219 dz2 : 0.010846 d : 0.195463 dxz : 0.016204 dyz : 0.019802 dx2y2 : 0.084596 dxy : 0.064015 6 O s : 3.561602 s : 3.561602 pz : 1.302691 p : 4.549814 px : 1.707233 py : 1.539890 dz2 : 0.004043 d : 0.029522 dxz : 0.001711 dyz : 0.005081 dx2y2 : 0.007936 dxy : 0.010752 7 C s : 2.867942 s : 2.867942 pz : 1.004905 p : 3.092444 px : 1.034373 py : 1.053167 dz2 : 0.006244 d : 0.084951 dxz : 0.013538 dyz : 0.005408 dx2y2 : 0.031631 dxy : 0.028131 8 C s : 2.846357 s : 2.846357 pz : 1.024871 p : 2.989233 px : 1.024656 py : 0.939705 dz2 : 0.011557 d : 0.164161 dxz : 0.023468 dyz : 0.021977 dx2y2 : 0.045713 dxy : 0.061445 9 O s : 3.417463 s : 3.417463 pz : 1.787951 p : 4.604804 px : 1.574537 py : 1.242316 dz2 : 0.003748 d : 0.025333 dxz : 0.002225 dyz : 0.002006 dx2y2 : 0.004377 dxy : 0.012977 10 H s : 0.730853 s : 0.730853 pz : 0.045130 p : 0.175435 px : 0.036444 py : 0.093861 11 H s : 0.890731 s : 0.890731 pz : 0.015216 p : 0.068196 px : 0.016706 py : 0.036274 12 H s : 0.898093 s : 0.898093 pz : 0.014218 p : 0.067422 px : 0.021560 py : 0.031644 13 H s : 0.945827 s : 0.945827 pz : 0.008327 p : 0.062987 px : 0.017731 py : 0.036929 14 H s : 0.893492 s : 0.893492 pz : 0.014822 p : 0.070808 px : 0.020603 py : 0.035384 15 H s : 0.721097 s : 0.721097 pz : 0.046919 p : 0.172466 px : 0.051519 py : 0.074028 ***************************** * 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 8.1318 8.0000 -0.1318 2.3598 2.3598 -0.0000 1 C 5.9107 6.0000 0.0893 4.0603 4.0603 0.0000 2 C 6.0479 6.0000 -0.0479 3.8431 3.8431 -0.0000 3 C 5.9954 6.0000 0.0046 3.7772 3.7772 -0.0000 4 C 6.0234 6.0000 -0.0234 3.7039 3.7039 -0.0000 5 C 5.8753 6.0000 0.1247 4.0916 4.0916 -0.0000 6 O 8.1842 8.0000 -0.1842 2.3068 2.3068 0.0000 7 C 6.0785 6.0000 -0.0785 3.7836 3.7836 0.0000 8 C 5.8763 6.0000 0.1237 3.8551 3.8551 0.0000 9 O 8.2010 8.0000 -0.2010 2.2687 2.2687 0.0000 10 H 0.8180 1.0000 0.1820 1.0370 1.0370 0.0000 11 H 1.0026 1.0000 -0.0026 0.9947 0.9947 0.0000 12 H 1.0060 1.0000 -0.0060 0.9914 0.9914 -0.0000 13 H 1.0236 1.0000 -0.0236 0.9789 0.9789 -0.0000 14 H 1.0178 1.0000 -0.0178 1.0244 1.0244 -0.0000 15 H 0.8074 1.0000 0.1926 1.0052 1.0052 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.2990 B( 0-O , 10-H ) : 0.9355 B( 1-C , 2-C ) : 1.3651 B( 1-C , 8-C ) : 1.2266 B( 2-C , 3-C ) : 1.3506 B( 2-C , 11-H ) : 0.9850 B( 3-C , 4-C ) : 1.3269 B( 3-C , 12-H ) : 0.9758 B( 4-C , 5-C ) : 1.0145 B( 4-C , 7-C ) : 1.2715 B( 5-C , 6-O ) : 2.1080 B( 5-C , 13-H ) : 0.9240 B( 7-C , 8-C ) : 1.3462 B( 7-C , 14-H ) : 0.9774 B( 8-C , 9-O ) : 1.1613 B( 9-O , 15-H ) : 0.9484 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 0 sec Total time .... 0.767 sec Sum of individual times .... 0.695 sec ( 90.6%) SCF preparation .... 0.395 sec ( 51.5%) Fock matrix formation .... 0.246 sec ( 32.1%) Startup .... 0.001 sec ( 0.4% of F) Split-RI-J .... 0.096 sec ( 38.9% of F) XC integration .... 0.194 sec ( 78.7% of F) Basis function eval. .... 0.064 sec ( 33.3% of XC) Density eval. .... 0.034 sec ( 17.7% of XC) XC-Functional eval. .... 0.012 sec ( 6.1% of XC) XC-Potential eval. .... 0.047 sec ( 24.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.003 sec ( 0.4%) Total Energy calculation .... 0.002 sec ( 0.3%) Population analysis .... 0.022 sec ( 2.9%) Orbital Transformation .... 0.004 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.005 sec ( 0.7%) SOSCF solution .... 0.016 sec ( 2.1%) Finished LeanSCF after 0.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.016879212 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.115813588581 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 16 Number of basis functions ... 170 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 ... -0.024273 0.243349 -0.018381 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 : -495.0989343764069872 Eh Basis : AO X Y Z Electronic contribution: -0.805489262 1.646114565 -0.129561549 Nuclear contribution : -0.285524175 -1.381545456 0.100866802 ----------------------------------------- Total Dipole Moment : -1.091013437 0.264569109 -0.028694747 ----------------------------------------- Magnitude (a.u.) : 1.123000677 Magnitude (Debye) : 2.854440876 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.093913 0.030409 0.022971 Rotational constants in MHz : 2815.437556 911.646566 688.657401 Dipole components along the rotational axes: x,y,z [a.u.] : -1.074911 0.325109 0.000194 x,y,z [Debye]: -2.732208 0.826361 0.000492 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 8.3 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. Extension and evaluation of the D4 London-dispersion model for periodic systems Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 doi.org/10.1039/D0CP00502A 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 doi.org/10.1039/D4CP01514B List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 55.208 sec (= 0.920 min) Startup calculation ... 12.298 sec (= 0.205 min) 22.3 % SCF iterations ... 29.007 sec (= 0.483 min) 52.5 % Property calculations ... 0.687 sec (= 0.011 min) 1.2 % SCF Gradient evaluation ... 13.152 sec (= 0.219 min) 23.8 % Geometry relaxation ... 0.065 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 3 seconds 697 msec