***************** * 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 Aug 27 11:35:40 2026 * Host name: algochem-pc1 * Process ID: 21921 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,4} *********************************** *************************************** 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 .... 54 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 .... 69 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3229 0.799315 2. B(C 2,C 1) 1.4559 0.490382 3. B(C 3,C 2) 1.3427 0.743367 4. B(C 4,C 3) 1.4584 0.485992 5. B(C 5,C 4) 1.3222 0.801395 6. B(C 6,C 5) 1.4579 0.486857 7. B(C 7,C 6) 1.3407 0.748911 8. B(H 8,C 0) 1.0804 0.373029 9. B(H 9,C 0) 1.0812 0.371917 10. B(H 10,C 1) 1.0804 0.373058 11. B(H 11,C 2) 1.0870 0.364136 12. B(H 12,C 3) 1.0816 0.371326 13. B(H 13,C 4) 1.0810 0.372178 14. B(H 14,C 5) 1.0802 0.373248 15. B(H 15,C 6) 1.0821 0.370747 16. B(H 16,C 7) 1.0780 0.376279 17. B(H 17,C 7) 1.0822 0.370602 18. A(C 1,C 0,H 8) 121.4559 0.370768 19. A(H 8,C 0,H 9) 118.0428 0.293950 20. A(C 1,C 0,H 9) 120.5013 0.370578 21. A(C 2,C 1,H 10) 119.9954 0.341275 22. A(C 0,C 1,C 2) 120.2837 0.435592 23. A(C 0,C 1,H 10) 119.7210 0.370773 24. A(C 1,C 2,C 3) 122.2182 0.429946 25. A(C 1,C 2,H 11) 119.6823 0.339897 26. A(C 3,C 2,H 11) 118.0994 0.364669 27. A(C 2,C 3,H 12) 116.0164 0.365891 28. A(C 2,C 3,C 4) 121.2766 0.429253 29. A(C 4,C 3,H 12) 122.7069 0.340497 30. A(C 3,C 4,C 5) 123.1184 0.435091 31. A(C 5,C 4,H 13) 119.3415 0.370789 32. A(C 3,C 4,H 13) 117.5402 0.340628 33. A(C 4,C 5,C 6) 123.4871 0.435231 34. A(C 6,C 5,H 14) 116.7379 0.340893 35. A(C 4,C 5,H 14) 119.7750 0.370972 36. A(C 5,C 6,C 7) 122.1073 0.429963 37. A(C 7,C 6,H 15) 115.8347 0.366260 38. A(C 5,C 6,H 15) 122.0580 0.340510 39. A(H 16,C 7,H 17) 117.7685 0.294188 40. A(C 6,C 7,H 17) 119.4236 0.366235 41. A(C 6,C 7,H 16) 122.8079 0.367191 42. D(H 10,C 1,C 0,H 9) -179.9997 0.046160 43. D(C 2,C 1,C 0,H 9) 0.0003 0.046160 44. D(C 2,C 1,C 0,H 8) -180.0000 0.046160 45. D(H 10,C 1,C 0,H 8) 0.0000 0.046160 46. D(H 11,C 2,C 1,C 0) -0.0001 0.016374 47. D(C 3,C 2,C 1,C 0) 179.9989 0.016374 48. D(H 11,C 2,C 1,H 10) 179.9999 0.016374 49. D(C 3,C 2,C 1,H 10) -0.0011 0.016374 50. D(H 12,C 3,C 2,H 11) 179.9991 0.039341 51. D(H 12,C 3,C 2,C 1) 0.0001 0.039341 52. D(C 4,C 3,C 2,H 11) -0.0006 0.039341 53. D(C 4,C 3,C 2,C 1) -179.9996 0.039341 54. D(H 13,C 4,C 3,C 2) 0.0004 0.016081 55. D(C 5,C 4,C 3,H 12) 0.0006 0.016081 56. D(C 5,C 4,C 3,C 2) -179.9997 0.016081 57. D(H 13,C 4,C 3,H 12) -179.9993 0.016081 58. D(H 14,C 5,C 4,H 13) -0.0019 0.046426 59. D(H 14,C 5,C 4,C 3) 179.9983 0.046426 60. D(C 6,C 5,C 4,H 13) 179.9994 0.046426 61. D(C 6,C 5,C 4,C 3) -0.0004 0.046426 62. D(H 15,C 6,C 5,H 14) -179.9965 0.016139 63. D(H 15,C 6,C 5,C 4) 0.0023 0.016139 64. D(C 7,C 6,C 5,H 14) 0.0027 0.016139 65. D(C 7,C 6,C 5,C 4) -179.9986 0.016139 66. D(H 17,C 7,C 6,H 15) -179.9991 0.039987 67. D(H 17,C 7,C 6,C 5) 0.0016 0.039987 68. D(H 16,C 7,C 6,H 15) -0.0009 0.039987 69. D(H 16,C 7,C 6,C 5) 179.9999 0.039987 ----------------------------------------------------------------- Number of atoms .... 18 Number of degrees of freedom .... 69 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.863336 -0.891478 0.794706 C 2.709722 -0.673046 0.185075 C 1.532518 -0.296210 0.954457 C 0.342993 -0.065406 0.376009 C -0.823144 0.311061 1.166764 C -2.010827 0.546623 0.635505 C -2.285009 0.456495 -0.793546 C -3.500802 0.701498 -1.302698 H 4.748594 -1.171940 0.242511 H 3.943989 -0.792692 1.868369 H 2.643382 -0.775363 -0.888398 H 1.605016 -0.194722 2.034244 H 0.308985 -0.175937 -0.699435 H -0.694815 0.397614 2.236644 H -2.838427 0.822181 1.272734 H -1.519442 0.187553 -1.509402 H -3.716085 0.638215 -2.357123 H -4.309987 0.975555 -0.638458 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.300647 -1.684649 1.501777 1 C 6.0000 0 12.011 5.120632 -1.271873 0.349741 2 C 6.0000 0 12.011 2.896039 -0.559756 1.803662 3 C 6.0000 0 12.011 0.648163 -0.123599 0.710554 4 C 6.0000 0 12.011 -1.555517 0.587820 2.204864 5 C 6.0000 0 12.011 -3.799912 1.032968 1.200930 6 C 6.0000 0 12.011 -4.318041 0.862651 -1.499585 7 C 6.0000 0 12.011 -6.615557 1.325639 -2.461742 8 H 1.0000 0 1.008 8.973542 -2.214646 0.458279 9 H 1.0000 0 1.008 7.453059 -1.497971 3.530706 10 H 1.0000 0 1.008 4.995268 -1.465224 -1.678829 11 H 1.0000 0 1.008 3.033041 -0.367971 3.844164 12 H 1.0000 0 1.008 0.583897 -0.332473 -1.321741 13 H 1.0000 0 1.008 -1.313010 0.751382 4.226645 14 H 1.0000 0 1.008 -5.363850 1.553697 2.405119 15 H 1.0000 0 1.008 -2.871329 0.354424 -2.852356 16 H 1.0000 0 1.008 -7.022383 1.206052 -4.454317 17 H 1.0000 0 1.008 -8.144695 1.843532 -1.206511 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.322946618644 0.00000000 0.00000000 C 2 1 0 1.455940689189 120.28367865 0.00000000 C 3 2 1 1.342699631617 122.21823137 179.99886861 C 4 3 2 1.458388279877 121.27664770 180.00042214 C 5 4 3 1.322239195234 123.11835526 180.00027381 C 6 5 4 1.457904518859 123.48712221 0.00000000 C 7 6 5 1.340677011052 122.10728639 180.00143690 H 1 2 3 1.080398064619 121.45585566 180.00002451 H 1 2 3 1.081210348533 120.50130713 0.00000000 H 2 1 3 1.080376807331 119.72096712 179.99998867 H 3 2 1 1.086966301003 119.68231958 0.00000000 H 4 3 2 1.081643861519 116.01643407 0.00000000 H 5 4 3 1.081019411690 117.54016663 0.00000000 H 6 5 4 1.080238293065 119.77500801 179.99826388 H 7 6 5 1.082068594678 122.05799262 0.00000000 H 8 7 6 1.078036914397 122.80788281 179.99991111 H 8 7 6 1.082174838496 119.42361547 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.500006799034 0.00000000 0.00000000 C 2 1 0 2.751329169800 120.28367865 0.00000000 C 3 2 1 2.537334583873 122.21823137 179.99886861 C 4 3 2 2.755954445888 121.27664770 180.00042214 C 5 4 3 2.498669962529 123.11835526 180.00027381 C 6 5 4 2.755040270049 123.48712221 0.00000000 C 7 6 5 2.533512384931 122.10728639 180.00143690 H 1 2 3 2.041656457749 121.45585566 180.00002451 H 1 2 3 2.043191451888 120.50130713 0.00000000 H 2 1 3 2.041616287295 119.72096712 179.99998867 H 3 2 1 2.054068625698 119.68231958 0.00000000 H 4 3 2 2.044010672707 116.01643407 0.00000000 H 5 4 3 2.042830633546 117.54016663 0.00000000 H 6 5 4 2.041354533268 119.77500801 179.99826388 H 7 6 5 2.044813302059 122.05799262 0.00000000 H 8 7 6 2.037194530468 122.80788281 179.99991111 H 8 7 6 2.045014073778 119.42361547 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 ************************************************************ * 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 ... 18 Number of basis functions ... 162 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 ... 502 # of shells in Aux-J ... 170 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 ... 2669 Total number of primitive shell pairs ... 10865 Primitive shell pairs kept ... 6892 la=0 lb=0: 874 shell pairs la=1 lb=0: 996 shell pairs la=1 lb=1: 303 shell pairs la=2 lb=0: 295 shell pairs la=2 lb=1: 173 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 162 fit in memory :Max Core in MB = 4096.00 MB in use = 6.73 MB left = 4089.27 MB needed = 0.40 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 305.737387179720 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.235e-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 ... 80529 Total number of batches ... 1267 Average number of points per batch ... 63 Average number of grid points per atom ... 4474 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: 20.5 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 .... 502 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 58 Basis Dimension Dim .... 162 Nuclear Repulsion ENuc .... 305.7373871797 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 = 57.998514804 EX = -43.800010776 EC = -1.866543067 EX+EC = -45.666553843 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: 9.3 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 -309.9686417791106692 0.00e+00 8.94e-03 6.04e-02 1.36e-01 0.700 0.1 2 -310.0506774941705430 -8.20e-02 6.78e-03 3.74e-02 7.03e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -310.0841277748207290 -3.35e-02 2.75e-03 1.11e-02 2.51e-02 0.700 0.1 4 -310.1029306535704677 -1.88e-02 4.35e-03 1.88e-02 1.17e-02 0.000 0.1 5 -310.1433809699446442 -4.05e-02 9.00e-04 4.22e-03 4.28e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -310.1436068880609014 -2.26e-04 3.29e-04 1.50e-03 1.14e-03 0.1 *** Restarting incremental Fock matrix formation *** 7 -310.1436217223474046 -1.48e-05 2.07e-04 1.39e-03 2.67e-04 0.1 8 -310.1436179378038673 3.78e-06 1.01e-04 1.10e-03 5.40e-04 0.1 9 -310.1436233391034989 -5.40e-06 7.91e-05 4.99e-04 1.15e-04 0.1 10 -310.1436226195252743 7.20e-07 4.77e-05 4.13e-04 2.11e-04 0.1 11 -310.1436235580095513 -9.38e-07 2.90e-05 2.14e-04 3.88e-05 0.1 12 -310.1436234728410568 8.52e-08 1.80e-05 1.39e-04 5.91e-05 0.1 13 -310.1436235987649184 -1.26e-07 8.27e-06 7.25e-05 1.21e-05 0.1 14 -310.1436235847733656 1.40e-08 5.77e-06 5.30e-05 3.16e-05 0.1 15 -310.1436236016335783 -1.69e-08 2.48e-06 1.77e-05 2.94e-06 0.1 16 -310.1436236030314717 -1.40e-09 1.63e-06 1.16e-05 4.63e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -310.14362360039769 Eh -8439.43705 eV Components: Nuclear Repulsion : 305.73738717972032 Eh 8319.53726 eV Electronic Energy : -615.88101078011800 Eh -16758.97431 eV One Electron Energy: -1021.76601010491720 Eh -27803.66665 eV Two Electron Energy: 405.88499932479920 Eh 11044.69233 eV Virial components: Potential Energy : -617.21917329060466 Eh -16795.38757 eV Kinetic Energy : 307.07554969020697 Eh 8355.95052 eV Virial Ratio : 2.00999126733889 DFT components: N(Alpha) : 29.000018357428 electrons N(Beta) : 29.000018357428 electrons N(Total) : 58.000036714856 electrons E(X) : -44.731869267488 Eh E(C) : -1.886195901502 Eh E(XC) : -46.618065168990 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3979e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1582e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6343e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1433e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.6293e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.7697e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.900427 -269.4043 1 2.0000 -9.900208 -269.3983 2 2.0000 -9.899054 -269.3669 3 2.0000 -9.898410 -269.3494 4 2.0000 -9.898384 -269.3487 5 2.0000 -9.896896 -269.3082 6 2.0000 -9.892011 -269.1753 7 2.0000 -9.890709 -269.1399 8 2.0000 -0.748592 -20.3702 9 2.0000 -0.722354 -19.6562 10 2.0000 -0.682600 -18.5745 11 2.0000 -0.642038 -17.4707 12 2.0000 -0.553304 -15.0562 13 2.0000 -0.525647 -14.3036 14 2.0000 -0.500557 -13.6208 15 2.0000 -0.477018 -12.9803 16 2.0000 -0.440675 -11.9914 17 2.0000 -0.423928 -11.5357 18 2.0000 -0.397942 -10.8285 19 2.0000 -0.374442 -10.1891 20 2.0000 -0.346017 -9.4156 21 2.0000 -0.340952 -9.2778 22 2.0000 -0.332635 -9.0515 23 2.0000 -0.317439 -8.6380 24 2.0000 -0.313587 -8.5331 25 2.0000 -0.296174 -8.0593 26 2.0000 -0.286475 -7.7954 27 2.0000 -0.238916 -6.5012 28 2.0000 -0.185862 -5.0575 29 0.0000 -0.081648 -2.2218 30 0.0000 -0.028564 -0.7773 31 0.0000 0.024874 0.6769 32 0.0000 0.035421 0.9639 33 0.0000 0.067056 1.8247 34 0.0000 0.067220 1.8291 35 0.0000 0.070794 1.9264 36 0.0000 0.073099 1.9891 37 0.0000 0.085469 2.3257 38 0.0000 0.110670 3.0115 39 0.0000 0.117421 3.1952 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.022285 1 C : -0.000449 2 C : -0.004203 3 C : 0.011833 4 C : 0.023275 5 C : 0.014289 6 C : -0.010311 7 C : -0.029450 8 H : 0.022038 9 H : 0.018358 10 H : -0.005552 11 H : -0.012853 12 H : -0.010808 13 H : -0.015479 14 H : -0.016421 15 H : -0.001703 16 H : 0.022621 17 H : 0.017099 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.109064 s : 3.109064 pz : 0.923646 p : 2.888727 px : 0.969228 py : 0.995853 dz2 : 0.007218 d : 0.024494 dxz : 0.007840 dyz : 0.001399 dx2y2 : 0.003843 dxy : 0.004195 1 C s : 3.140209 s : 3.140209 pz : 0.892915 p : 2.825732 px : 0.962749 py : 0.970069 dz2 : 0.009325 d : 0.034508 dxz : 0.009510 dyz : 0.002445 dx2y2 : 0.005866 dxy : 0.007362 2 C s : 3.181501 s : 3.181501 pz : 0.881884 p : 2.789570 px : 0.935385 py : 0.972301 dz2 : 0.008882 d : 0.033132 dxz : 0.009180 dyz : 0.002204 dx2y2 : 0.005776 dxy : 0.007090 3 C s : 3.161349 s : 3.161349 pz : 0.887881 p : 2.794054 px : 0.928823 py : 0.977350 dz2 : 0.008940 d : 0.032764 dxz : 0.008870 dyz : 0.002278 dx2y2 : 0.005710 dxy : 0.006966 4 C s : 3.147539 s : 3.147539 pz : 0.849755 p : 2.795325 px : 0.959776 py : 0.985794 dz2 : 0.008891 d : 0.033862 dxz : 0.009244 dyz : 0.002235 dx2y2 : 0.006005 dxy : 0.007488 5 C s : 3.141558 s : 3.141558 pz : 0.895897 p : 2.810459 px : 0.931269 py : 0.983293 dz2 : 0.008011 d : 0.033693 dxz : 0.011691 dyz : 0.004681 dx2y2 : 0.004126 dxy : 0.005184 6 C s : 3.140875 s : 3.140875 pz : 0.921340 p : 2.835880 px : 0.947639 py : 0.966900 dz2 : 0.007781 d : 0.033556 dxz : 0.012001 dyz : 0.004868 dx2y2 : 0.003943 dxy : 0.004963 7 C s : 3.117316 s : 3.117316 pz : 0.911581 p : 2.888394 px : 0.980361 py : 0.996452 dz2 : 0.005987 d : 0.023740 dxz : 0.008802 dyz : 0.001227 dx2y2 : 0.003630 dxy : 0.004095 8 H s : 0.953627 s : 0.953627 pz : 0.007128 p : 0.024335 px : 0.011217 py : 0.005990 9 H s : 0.957263 s : 0.957263 pz : 0.014239 p : 0.024378 px : 0.004813 py : 0.005326 10 H s : 0.982063 s : 0.982063 pz : 0.014485 p : 0.023489 px : 0.004037 py : 0.004966 11 H s : 0.989565 s : 0.989565 pz : 0.014315 p : 0.023288 px : 0.004004 py : 0.004969 12 H s : 0.986616 s : 0.986616 pz : 0.014466 p : 0.024193 px : 0.004501 py : 0.005226 13 H s : 0.991971 s : 0.991971 pz : 0.014244 p : 0.023508 px : 0.004183 py : 0.005081 14 H s : 0.992891 s : 0.992891 pz : 0.007323 p : 0.023530 px : 0.010448 py : 0.005759 15 H s : 0.977668 s : 0.977668 pz : 0.008394 p : 0.024035 px : 0.009956 py : 0.005685 16 H s : 0.953012 s : 0.953012 pz : 0.014001 p : 0.024366 px : 0.004963 py : 0.005402 17 H s : 0.958625 s : 0.958625 pz : 0.008268 p : 0.024276 px : 0.010143 py : 0.005865 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.046439 1 C : -0.031010 2 C : -0.021971 3 C : -0.028183 4 C : -0.029055 5 C : -0.030213 6 C : -0.030734 7 C : -0.045023 8 H : 0.023966 9 H : 0.023134 10 H : 0.029524 11 H : 0.027651 12 H : 0.026109 13 H : 0.030189 14 H : 0.029324 15 H : 0.028185 16 H : 0.023543 17 H : 0.021004 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.880575 s : 2.880575 pz : 1.052282 p : 3.097085 px : 1.063244 py : 0.981559 dz2 : 0.021049 d : 0.068780 dxz : 0.023523 dyz : 0.003347 dx2y2 : 0.011377 dxy : 0.009485 1 C s : 2.865284 s : 2.865284 pz : 1.050820 p : 3.072479 px : 1.064395 py : 0.957264 dz2 : 0.025795 d : 0.093246 dxz : 0.029559 dyz : 0.005368 dx2y2 : 0.015915 dxy : 0.016609 2 C s : 2.869434 s : 2.869434 pz : 1.047446 p : 3.062915 px : 1.051367 py : 0.964102 dz2 : 0.025194 d : 0.089622 dxz : 0.028235 dyz : 0.004910 dx2y2 : 0.015672 dxy : 0.015611 3 C s : 2.865533 s : 2.865533 pz : 1.051265 p : 3.073687 px : 1.052393 py : 0.970029 dz2 : 0.025041 d : 0.088963 dxz : 0.027931 dyz : 0.005131 dx2y2 : 0.015467 dxy : 0.015393 4 C s : 2.858536 s : 2.858536 pz : 1.042815 p : 3.077441 px : 1.061108 py : 0.973519 dz2 : 0.025350 d : 0.093078 dxz : 0.029323 dyz : 0.004907 dx2y2 : 0.016545 dxy : 0.016953 5 C s : 2.859135 s : 2.859135 pz : 1.035951 p : 3.078542 px : 1.067044 py : 0.975547 dz2 : 0.024617 d : 0.092537 dxz : 0.034032 dyz : 0.010241 dx2y2 : 0.012037 dxy : 0.011610 6 C s : 2.868939 s : 2.868939 pz : 1.036812 p : 3.071645 px : 1.076127 py : 0.958706 dz2 : 0.023425 d : 0.090150 dxz : 0.033626 dyz : 0.010685 dx2y2 : 0.011327 dxy : 0.011086 7 C s : 2.885230 s : 2.885230 pz : 1.046106 p : 3.093242 px : 1.065954 py : 0.981182 dz2 : 0.017673 d : 0.066551 dxz : 0.026183 dyz : 0.002913 dx2y2 : 0.010516 dxy : 0.009266 8 H s : 0.905326 s : 0.905326 pz : 0.020676 p : 0.070708 px : 0.031991 py : 0.018042 9 H s : 0.906259 s : 0.906259 pz : 0.042471 p : 0.070608 px : 0.012119 py : 0.016018 10 H s : 0.901892 s : 0.901892 pz : 0.042320 p : 0.068584 px : 0.012078 py : 0.014187 11 H s : 0.903777 s : 0.903777 pz : 0.042542 p : 0.068571 px : 0.011521 py : 0.014508 12 H s : 0.902452 s : 0.902452 pz : 0.043251 p : 0.071438 px : 0.013018 py : 0.015168 13 H s : 0.900515 s : 0.900515 pz : 0.042002 p : 0.069297 px : 0.012231 py : 0.015064 14 H s : 0.901167 s : 0.901167 pz : 0.022879 p : 0.069509 px : 0.029589 py : 0.017041 15 H s : 0.901523 s : 0.901523 pz : 0.026088 p : 0.070292 px : 0.028164 py : 0.016040 16 H s : 0.905307 s : 0.905307 pz : 0.041732 p : 0.071150 px : 0.013222 py : 0.016196 17 H s : 0.908398 s : 0.908398 pz : 0.024224 p : 0.070598 px : 0.028716 py : 0.017658 ***************************** * 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 C 6.0223 6.0000 -0.0223 3.9239 3.9239 -0.0000 1 C 6.0004 6.0000 -0.0004 4.0045 4.0045 0.0000 2 C 6.0042 6.0000 -0.0042 3.8879 3.8879 -0.0000 3 C 5.9882 6.0000 0.0118 3.8740 3.8740 -0.0000 4 C 5.9767 6.0000 0.0233 3.8643 3.8643 0.0000 5 C 5.9857 6.0000 0.0143 3.8742 3.8742 0.0000 6 C 6.0103 6.0000 -0.0103 4.0263 4.0263 -0.0000 7 C 6.0294 6.0000 -0.0294 3.9321 3.9321 0.0000 8 H 0.9780 1.0000 0.0220 0.9733 0.9733 -0.0000 9 H 0.9816 1.0000 0.0184 0.9827 0.9827 -0.0000 10 H 1.0056 1.0000 -0.0056 0.9857 0.9857 -0.0000 11 H 1.0129 1.0000 -0.0129 0.9939 0.9939 -0.0000 12 H 1.0108 1.0000 -0.0108 0.9982 0.9982 -0.0000 13 H 1.0155 1.0000 -0.0155 0.9842 0.9842 0.0000 14 H 1.0164 1.0000 -0.0164 0.9855 0.9855 0.0000 15 H 1.0017 1.0000 -0.0017 0.9874 0.9874 0.0000 16 H 0.9774 1.0000 0.0226 0.9725 0.9725 -0.0000 17 H 0.9829 1.0000 0.0171 0.9828 0.9828 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8729 B( 0-C , 3-C ) : 0.1126 B( 0-C , 8-H ) : 0.9412 B( 0-C , 9-H ) : 0.9473 B( 1-C , 2-C ) : 1.1119 B( 1-C , 10-H ) : 0.9664 B( 2-C , 3-C ) : 1.6792 B( 2-C , 11-H ) : 0.9732 B( 3-C , 4-C ) : 1.1140 B( 3-C , 12-H ) : 0.9612 B( 4-C , 5-C ) : 1.6655 B( 4-C , 7-C ) : 0.1126 B( 4-C , 13-H ) : 0.9685 B( 5-C , 6-C ) : 1.1241 B( 5-C , 14-H ) : 0.9612 B( 6-C , 7-C ) : 1.8896 B( 6-C , 15-H ) : 0.9554 B( 7-C , 16-H ) : 0.9426 B( 7-C , 17-H ) : 0.9483 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.708 sec Sum of individual times .... 1.636 sec ( 95.8%) SCF preparation .... 0.420 sec ( 24.6%) Fock matrix formation .... 1.054 sec ( 61.7%) Startup .... 0.003 sec ( 0.2% of F) Split-RI-J .... 0.321 sec ( 30.4% of F) XC integration .... 0.717 sec ( 68.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.210 sec ( 29.3% of XC) Density eval. .... 0.101 sec ( 14.0% of XC) XC-Functional eval. .... 0.043 sec ( 6.0% of XC) XC-Potential eval. .... 0.123 sec ( 17.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.020 sec ( 1.2%) Total Energy calculation .... 0.012 sec ( 0.7%) Population analysis .... 0.006 sec ( 0.3%) Orbital Transformation .... 0.009 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.051 sec ( 3.0%) SOSCF solution .... 0.064 sec ( 3.8%) Finished LeanSCF after 1.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.014600595 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.158224195436 ------------------------- -------------------- ************************************************************ * 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 ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000307294 -0.000072459 0.000033381 2 C : 0.000246494 -0.000069654 -0.000077452 3 C : 0.000185550 -0.000036010 0.000090172 4 C : 0.000037990 -0.000006331 0.000027893 5 C : -0.000075625 0.000045517 0.000242062 6 C : -0.000206668 0.000063450 0.000110612 7 C : -0.000216251 0.000034997 -0.000168085 8 C : -0.000288918 0.000047867 -0.000214586 9 H : 0.000057653 -0.000014728 -0.000003990 10 H : 0.000068410 -0.000015644 0.000011829 11 H : 0.000067619 -0.000020246 -0.000031531 12 H : 0.000032244 -0.000003678 0.000038989 13 H : 0.000035378 -0.000011099 -0.000021081 14 H : -0.000027243 0.000015642 0.000080374 15 H : -0.000048155 0.000017085 0.000046582 16 H : -0.000073540 0.000009858 -0.000075626 17 H : -0.000045160 0.000005642 -0.000050178 18 H : -0.000057075 0.000009792 -0.000039364 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 ... 0.0007770893 RMS gradient ... 0.0001057485 MAX gradient ... 0.0003072939 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.023888273 0.005411766 -0.004670013 2 C : 0.025720750 -0.008142582 -0.016011827 3 C : -0.015396809 0.005520963 0.015342642 4 C : 0.015854245 -0.006195270 -0.020309338 5 C : -0.043691241 0.011667361 0.007635034 6 C : 0.028051658 -0.003110741 0.034675509 7 C : 0.009463512 -0.003545615 -0.010955911 8 C : 0.003141272 -0.001175891 -0.003631142 9 H : -0.012796188 0.003787476 0.005570829 10 H : -0.003013074 -0.000828685 -0.014100142 11 H : 0.005286670 0.000407040 0.015558106 12 H : -0.005839103 0.000196603 -0.011188427 13 H : 0.007172633 -0.000341856 0.012809205 14 H : -0.004448715 -0.000497990 -0.014471942 15 H : 0.012977968 -0.004091287 -0.007950835 16 H : -0.013995524 0.003836308 0.003307189 17 H : 0.002682834 0.001001243 0.015101682 18 H : 0.012717384 -0.003898843 -0.006710620 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001028831 -0.0000173071 -0.0001252520 Norm of the Cartesian gradient ... 0.0968528459 RMS gradient ... 0.0131800029 MAX gradient ... 0.0436912414 ------- TIMINGS ------- Total SCF gradient time .... 0.414 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.023 sec ( 5.5%) RI-J Coulomb gradient .... 0.119 sec ( 28.7%) XC gradient .... 0.240 sec ( 58.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 69 Current Energy .... -310.158224195 Eh Current gradient norm .... 0.096852846 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 .... 0.982887275 Lowest eigenvalues of augmented Hessian: -0.018297186 0.016081340 0.016138776 0.016374400 0.026947327 Length of the computed step .... 0.187415231 The final length of the internal step .... 0.187415231 Converting the step to Cartesian space: Initial RMS(Int)= 0.0225621425 Transforming coordinates: Iter 0: RMS(Cart)= 0.1083715761 RMS(Int)= 1.8528909817 Iter 5: RMS(Cart)= 0.0000000055 RMS(Int)= 0.0000000027 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0124982156 0.0001000000 NO MAX gradient 0.0609718755 0.0003000000 NO RMS step 0.0225621425 0.0020000000 NO MAX step 0.0743838743 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0394 Max(Angles) 2.50 Max(Dihed) 0.03 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,C 0) 1.3229 -0.042081 0.0272 1.3502 2. B(C 2,C 1) 1.4559 0.000023 -0.0000 1.4559 3. B(C 3,C 2) 1.3427 -0.031696 0.0220 1.3647 4. B(C 4,C 3) 1.4584 0.003747 -0.0039 1.4545 5. B(C 5,C 4) 1.3222 -0.060972 0.0394 1.3616 6. B(C 6,C 5) 1.4579 0.000432 -0.0005 1.4575 7. B(C 7,C 6) 1.3407 -0.019366 0.0134 1.3540 8. B(H 8,C 0) 1.0804 -0.014316 0.0194 1.0998 9. B(H 9,C 0) 1.0812 -0.014302 0.0194 1.1006 10. B(H 10,C 1) 1.0804 -0.015822 0.0214 1.1018 11. B(H 11,C 2) 1.0870 -0.011486 0.0159 1.1029 12. B(H 12,C 3) 1.0816 -0.012926 0.0176 1.0992 13. B(H 13,C 4) 1.0810 -0.014891 0.0202 1.1012 14. B(H 14,C 5) 1.0802 -0.015677 0.0212 1.1014 15. B(H 15,C 6) 1.0821 -0.013043 0.0177 1.0998 16. B(H 16,C 7) 1.0780 -0.015365 0.0206 1.0986 17. B(H 17,C 7) 1.0822 -0.014616 0.0199 1.1021 18. A(C 1,C 0,H 8) 121.46 -0.001419 0.24 121.70 19. A(H 8,C 0,H 9) 118.04 0.002760 -0.47 117.57 20. A(C 1,C 0,H 9) 120.50 -0.001341 0.23 120.73 21. A(C 2,C 1,H 10) 120.00 0.011893 -1.73 118.27 22. A(C 0,C 1,C 2) 120.28 -0.014692 1.99 122.27 23. A(C 0,C 1,H 10) 119.72 0.002799 -0.26 119.46 24. A(C 1,C 2,C 3) 122.22 -0.008399 1.16 123.37 25. A(C 1,C 2,H 11) 119.68 0.009575 -1.43 118.25 26. A(C 3,C 2,H 11) 118.10 -0.001176 0.27 118.37 27. A(C 2,C 3,H 12) 116.02 -0.003232 0.58 116.59 28. A(C 2,C 3,C 4) 121.28 -0.007778 1.08 122.35 29. A(C 4,C 3,H 12) 122.71 0.011010 -1.66 121.05 30. A(C 3,C 4,C 5) 123.12 -0.018576 2.50 125.62 31. A(C 5,C 4,H 13) 119.34 0.006446 -0.77 118.58 32. A(C 3,C 4,H 13) 117.54 0.012130 -1.74 115.80 33. A(C 4,C 5,C 6) 123.49 -0.016573 2.23 125.72 34. A(C 6,C 5,H 14) 116.74 0.009940 -1.41 115.32 35. A(C 4,C 5,H 14) 119.78 0.006632 -0.82 118.96 36. A(C 5,C 6,C 7) 122.11 -0.004603 0.65 122.75 37. A(C 7,C 6,H 15) 115.83 -0.005029 0.82 116.65 38. A(C 5,C 6,H 15) 122.06 0.009632 -1.46 120.59 39. A(H 16,C 7,H 17) 117.77 0.001695 -0.29 117.48 40. A(C 6,C 7,H 17) 119.42 -0.004214 0.65 120.07 41. A(C 6,C 7,H 16) 122.81 0.002519 -0.36 122.45 42. D(H 10,C 1,C 0,H 9) -180.00 0.000011 -0.01 -180.01 43. D(C 2,C 1,C 0,H 9) 0.00 0.000009 -0.01 -0.01 44. D(C 2,C 1,C 0,H 8) -180.00 -0.000001 0.00 -180.00 45. D(H 10,C 1,C 0,H 8) 0.00 0.000002 -0.00 -0.00 46. D(H 11,C 2,C 1,C 0) -0.00 0.000001 -0.00 -0.00 47. D(C 3,C 2,C 1,C 0) 180.00 0.000007 -0.01 179.99 48. D(H 11,C 2,C 1,H 10) 180.00 -0.000001 0.00 180.00 49. D(C 3,C 2,C 1,H 10) -0.00 0.000005 -0.01 -0.01 50. D(H 12,C 3,C 2,H 11) 180.00 0.000006 -0.01 179.99 51. D(H 12,C 3,C 2,C 1) 0.00 0.000000 0.00 0.00 52. D(C 4,C 3,C 2,H 11) -0.00 0.000010 -0.01 -0.01 53. D(C 4,C 3,C 2,C 1) -180.00 0.000003 -0.00 -180.00 54. D(H 13,C 4,C 3,C 2) 0.00 0.000012 -0.02 -0.02 55. D(C 5,C 4,C 3,H 12) 0.00 0.000019 -0.03 -0.03 56. D(C 5,C 4,C 3,C 2) -180.00 0.000016 -0.03 -180.03 57. D(H 13,C 4,C 3,H 12) -180.00 0.000016 -0.03 -180.03 58. D(H 14,C 5,C 4,H 13) -0.00 0.000003 -0.00 -0.00 59. D(H 14,C 5,C 4,C 3) 180.00 -0.000001 0.00 180.00 60. D(C 6,C 5,C 4,H 13) 180.00 0.000017 -0.02 179.98 61. D(C 6,C 5,C 4,C 3) -0.00 0.000013 -0.01 -0.01 62. D(H 15,C 6,C 5,H 14) -180.00 0.000003 0.00 -180.00 63. D(H 15,C 6,C 5,C 4) 0.00 -0.000010 0.02 0.02 64. D(C 7,C 6,C 5,H 14) 0.00 -0.000010 0.02 0.02 65. D(C 7,C 6,C 5,C 4) -180.00 -0.000023 0.03 -179.97 66. D(H 17,C 7,C 6,H 15) -180.00 -0.000012 0.01 -179.99 67. D(H 17,C 7,C 6,C 5) 0.00 0.000001 -0.00 -0.00 68. D(H 16,C 7,C 6,H 15) -0.00 0.000002 0.00 -0.00 69. D(H 16,C 7,C 6,C 5) 180.00 0.000014 -0.02 179.98 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.519 %) Internal coordinates : 0.000 s ( 0.498 %) B/P matrices and projection : 0.001 s (17.846 %) Hessian update/contruction : 0.000 s ( 3.742 %) Making the step : 0.000 s ( 7.679 %) Converting the step to Cartesian: 0.000 s ( 0.952 %) Storing new data : 0.000 s ( 0.433 %) Checking convergence : 0.000 s ( 0.368 %) Final printing : 0.003 s (67.921 %) Total time : 0.005 s Time for energy+gradient : 4.917 s Time for complete geometry iter : 5.551 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.962592 -0.909250 0.852149 C 2.783612 -0.686290 0.233046 C 1.581908 -0.307651 0.962589 C 0.379341 -0.076766 0.360106 C -0.807742 0.300568 1.111036 C -2.037154 0.546562 0.580007 C -2.382777 0.476056 -0.834115 C -3.628561 0.734260 -1.297542 H 4.864639 -1.194892 0.291627 H 4.051821 -0.809664 1.944601 H 2.717922 -0.791781 -0.861694 H 1.647907 -0.202116 2.058401 H 0.346671 -0.190092 -0.732748 H -0.677475 0.388943 2.200926 H -2.862789 0.825745 1.253447 H -1.624172 0.205100 -1.582904 H -3.883557 0.679859 -2.364798 H -4.432188 1.011408 -0.596176 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.488213 -1.718233 1.610327 1 C 6.0000 0 12.011 5.260265 -1.296900 0.440394 2 C 6.0000 0 12.011 2.989374 -0.581375 1.819030 3 C 6.0000 0 12.011 0.716850 -0.145067 0.680502 4 C 6.0000 0 12.011 -1.526412 0.567991 2.099554 5 C 6.0000 0 12.011 -3.849664 1.032853 1.096054 6 C 6.0000 0 12.011 -4.502795 0.899616 -1.576250 7 C 6.0000 0 12.011 -6.856986 1.387550 -2.451999 8 H 1.0000 0 1.008 9.192835 -2.258018 0.551095 9 H 1.0000 0 1.008 7.656832 -1.530043 3.674764 10 H 1.0000 0 1.008 5.136129 -1.496250 -1.628365 11 H 1.0000 0 1.008 3.114093 -0.381944 3.889815 12 H 1.0000 0 1.008 0.655113 -0.359222 -1.384694 13 H 1.0000 0 1.008 -1.280242 0.734997 4.159148 14 H 1.0000 0 1.008 -5.409888 1.560433 2.368671 15 H 1.0000 0 1.008 -3.069241 0.387583 -2.991254 16 H 1.0000 0 1.008 -7.338860 1.284748 -4.468820 17 H 1.0000 0 1.008 -8.375622 1.911284 -1.126610 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.350182154391 0.00000000 0.00000000 C 2 1 0 1.455916355157 122.27034026 0.00000000 C 3 2 1 1.364720792535 123.37424116 179.98852050 C 4 3 2 1.454456236250 122.35451092 179.99730187 C 5 4 3 1.361601446159 125.62277014 179.97362617 C 6 5 4 1.457452299554 125.71738708 0.00000000 C 7 6 5 1.354034904633 122.75435234 180.03342993 H 1 2 3 1.099756559136 121.69560727 180.00086528 H 1 2 3 1.100605471680 120.72959510 0.00000000 H 2 1 3 1.101770836392 119.46272261 179.99702112 H 3 2 1 1.102858972341 118.25386225 0.00000000 H 4 3 2 1.099200204656 116.59420992 0.00000000 H 5 4 3 1.101199690111 115.80211278 0.00000000 H 6 5 4 1.101425450109 118.95791553 180.00101988 H 7 6 5 1.099809861723 120.59328462 0.00000000 H 8 7 6 1.098643692513 122.45119820 179.98428271 H 8 7 6 1.102062727951 120.06919297 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.551474502707 0.00000000 0.00000000 C 2 1 0 2.751283185143 122.27034026 0.00000000 C 3 2 1 2.578948547159 123.37424116 179.98852050 C 4 3 2 2.748523960286 122.35451092 179.99730187 C 5 4 3 2.573053836792 125.62277014 179.97362617 C 6 5 4 2.754185699411 125.71738708 0.00000000 C 7 6 5 2.558755145526 122.75435234 180.03342993 H 1 2 3 2.078238710751 121.69560727 180.00086528 H 1 2 3 2.079842922970 120.72959510 0.00000000 H 2 1 3 2.082045143123 119.46272261 179.99702112 H 3 2 1 2.084101422062 118.25386225 0.00000000 H 4 3 2 2.077187353149 116.59420992 0.00000000 H 5 4 3 2.080965833070 115.80211278 0.00000000 H 6 5 4 2.081392457637 118.95791553 180.00101988 H 7 6 5 2.078339438042 120.59328462 0.00000000 H 8 7 6 2.076135697609 122.45119820 179.98428271 H 8 7 6 2.082596738230 120.06919297 0.00000000 ************************************************************ * 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 ... 18 Number of basis functions ... 162 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 ... 502 # of shells in Aux-J ... 170 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 ... 2647 Total number of primitive shell pairs ... 10865 Primitive shell pairs kept ... 6819 la=0 lb=0: 869 shell pairs la=1 lb=0: 989 shell pairs la=1 lb=1: 298 shell pairs la=2 lb=0: 293 shell pairs la=2 lb=1: 170 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 162 fit in memory :Max Core in MB = 4096.00 MB in use = 6.90 MB left = 4089.10 MB needed = 0.40 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 300.489673623032 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.406e-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 ... 80631 Total number of batches ... 1270 Average number of points per batch ... 63 Average number of grid points per atom ... 4480 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: 20.6 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: 9.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -310.1515421758609250 0.00e+00 1.82e-03 1.52e-02 1.89e-02 0.700 0.1 Warning: op=0 Small HOMO/LUMO gap ( 0.094) - skipping pre-diagonalization Will do a full diagonalization 2 -310.1525164280040485 -9.74e-04 1.59e-03 1.27e-02 1.44e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -310.1532138753611321 -6.97e-04 1.12e-03 8.89e-03 1.01e-02 0.700 0.1 4 -310.1536878259865375 -4.74e-04 2.65e-03 2.13e-02 7.12e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -310.1547822310110973 -1.09e-03 9.17e-05 6.63e-04 5.45e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -310.1547845170028381 -2.29e-06 6.48e-05 4.66e-04 1.22e-04 0.1 7 -310.1547845717488485 -5.47e-08 3.70e-05 2.75e-04 8.95e-05 0.1 8 -310.1547850400123139 -4.68e-07 2.66e-05 2.07e-04 5.21e-05 0.1 9 -310.1547849373251324 1.03e-07 1.73e-05 1.27e-04 6.81e-05 0.1 10 -310.1547850828432615 -1.46e-07 1.19e-05 1.09e-04 1.48e-05 0.1 11 -310.1547850648279905 1.80e-08 7.81e-06 6.71e-05 3.14e-05 0.1 12 -310.1547850902908863 -2.55e-08 5.06e-06 4.48e-05 7.69e-06 0.1 13 -310.1547850829866206 7.30e-09 3.53e-06 2.74e-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 : -310.15478509134761 Eh -8439.74077 eV Components: Nuclear Repulsion : 300.48967362303159 Eh 8176.73972 eV Electronic Energy : -610.64445871437920 Eh -16616.48049 eV One Electron Energy: -1011.35998785158472 Eh -27520.50438 eV Two Electron Energy: 400.71552913720552 Eh 10904.02390 eV Virial components: Potential Energy : -616.67606312149803 Eh -16780.60879 eV Kinetic Energy : 306.52127803015043 Eh 8340.86802 eV Virial Ratio : 2.01185401249971 DFT components: N(Alpha) : 29.000016742259 electrons N(Beta) : 29.000016742259 electrons N(Total) : 58.000033484518 electrons E(X) : -44.602866007202 Eh E(C) : -1.878329211369 Eh E(XC) : -46.481195218571 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.3043e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.7389e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.5251e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.4479e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4535e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.4349e-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: 9.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.014302738 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.169087828901 ------------------------- -------------------- ************************************************************ * 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 C : 0.000300341 -0.000070197 0.000037361 2 C : 0.000235888 -0.000066497 -0.000072578 3 C : 0.000162882 -0.000031247 0.000082334 4 C : 0.000047873 -0.000009317 0.000024125 5 C : -0.000068417 0.000042258 0.000229548 6 C : -0.000197076 0.000060499 0.000105969 7 C : -0.000217094 0.000035251 -0.000167773 8 C : -0.000276430 0.000046920 -0.000196259 9 H : 0.000057302 -0.000014504 -0.000002870 10 H : 0.000067734 -0.000015158 0.000014453 11 H : 0.000064136 -0.000019370 -0.000031310 12 H : 0.000028796 -0.000002840 0.000038638 13 H : 0.000035483 -0.000011578 -0.000024699 14 H : -0.000026126 0.000014888 0.000076192 15 H : -0.000045159 0.000016167 0.000045109 16 H : -0.000068607 0.000008668 -0.000075391 17 H : -0.000044137 0.000005798 -0.000046729 18 H : -0.000057391 0.000010257 -0.000036120 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 ... 0.0007445524 RMS gradient ... 0.0001013208 MAX gradient ... 0.0003003414 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.006636807 0.001714986 0.000632123 2 C : 0.006502367 -0.002698390 -0.009767431 3 C : -0.004218803 0.002034037 0.008872709 4 C : 0.004980929 -0.002413619 -0.010545291 5 C : -0.012651736 0.003880483 0.006833058 6 C : 0.005659819 -0.000119044 0.011594783 7 C : 0.004494314 -0.001494989 -0.003454716 8 C : 0.002504880 -0.000867222 -0.002274124 9 H : -0.000718051 0.000139279 -0.000342488 10 H : -0.000897040 0.000104806 -0.000991687 11 H : 0.002044850 -0.000341743 0.001477933 12 H : -0.002396866 0.000458859 -0.001163367 13 H : 0.004292364 -0.000794397 0.002300314 14 H : -0.000176677 -0.000105214 -0.001364076 15 H : 0.000539955 -0.000282345 -0.001357932 16 H : -0.004731385 0.000954716 -0.002103583 17 H : -0.000192478 0.000144643 0.000912850 18 H : 0.001600364 -0.000314849 0.000740923 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001155033 -0.0000083529 -0.0001224663 Norm of the Cartesian gradient ... 0.0307612052 RMS gradient ... 0.0041860698 MAX gradient ... 0.0126517360 ------- TIMINGS ------- Total SCF gradient time .... 0.411 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.016 sec ( 3.8%) RI-J Coulomb gradient .... 0.091 sec ( 22.1%) XC gradient .... 0.262 sec ( 63.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 69 Current Energy .... -310.169087829 Eh Current gradient norm .... 0.030761205 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 .... 0.997062453 Lowest eigenvalues of augmented Hessian: -0.001933487 0.016081331 0.016138778 0.016374400 0.026947327 Length of the computed step .... 0.076818514 The final length of the internal step .... 0.076818514 Converting the step to Cartesian space: Initial RMS(Int)= 0.0092478624 Transforming coordinates: Iter 0: RMS(Cart)= 0.0282951750 RMS(Int)= 0.7564523676 done Storing new coordinates .... done The predicted energy change is .... -0.000972448 Previously predicted energy change .... -0.009469933 Actually observed energy change .... -0.010863633 Ratio of predicted to observed change .... 1.147171146 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0108636335 0.0000050000 NO RMS gradient 0.0031441436 0.0001000000 NO MAX gradient 0.0108567401 0.0003000000 NO RMS step 0.0092478624 0.0020000000 NO MAX step 0.0239024624 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0108 Max(Angles) 1.37 Max(Dihed) 0.04 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,C 0) 1.3502 -0.007851 0.0077 1.3579 2. B(C 2,C 1) 1.4559 0.005029 -0.0068 1.4491 3. B(C 3,C 2) 1.3647 -0.006374 0.0067 1.3714 4. B(C 4,C 3) 1.4545 0.007794 -0.0108 1.4436 5. B(C 5,C 4) 1.3616 -0.010857 0.0108 1.3724 6. B(C 6,C 5) 1.4575 0.005201 -0.0071 1.4503 7. B(C 7,C 6) 1.3540 -0.003586 0.0038 1.3578 8. B(H 8,C 0) 1.0998 -0.000451 0.0015 1.1013 9. B(H 9,C 0) 1.1006 -0.001047 0.0026 1.1032 10. B(H 10,C 1) 1.1018 -0.001558 0.0036 1.1053 11. B(H 11,C 2) 1.1029 -0.001255 0.0029 1.1057 12. B(H 12,C 3) 1.0992 -0.002333 0.0048 1.1040 13. B(H 13,C 4) 1.1012 -0.001379 0.0032 1.1044 14. B(H 14,C 5) 1.1014 -0.001307 0.0031 1.1045 15. B(H 15,C 6) 1.0998 -0.002066 0.0044 1.1042 16. B(H 16,C 7) 1.0986 -0.000849 0.0023 1.1009 17. B(H 17,C 7) 1.1021 -0.000775 0.0021 1.1042 18. A(C 1,C 0,H 8) 121.70 -0.000347 0.09 121.79 19. A(H 8,C 0,H 9) 117.57 0.001045 -0.25 117.32 20. A(C 1,C 0,H 9) 120.73 -0.000698 0.16 120.89 21. A(C 2,C 1,H 10) 118.27 0.005707 -1.16 117.11 22. A(C 0,C 1,C 2) 122.27 -0.007220 1.36 123.63 23. A(C 0,C 1,H 10) 119.46 0.001513 -0.20 119.26 24. A(C 1,C 2,C 3) 123.37 -0.003539 0.69 124.06 25. A(C 1,C 2,H 11) 118.25 0.004265 -0.89 117.36 26. A(C 3,C 2,H 11) 118.37 -0.000726 0.21 118.58 27. A(C 2,C 3,H 12) 116.59 -0.002470 0.58 117.17 28. A(C 2,C 3,C 4) 122.35 -0.004092 0.79 123.14 29. A(C 4,C 3,H 12) 121.05 0.006562 -1.37 119.68 30. A(C 3,C 4,C 5) 125.62 -0.004752 0.93 126.56 31. A(C 5,C 4,H 13) 118.58 0.002361 -0.43 118.15 32. A(C 3,C 4,H 13) 115.80 0.002391 -0.50 115.30 33. A(C 4,C 5,C 6) 125.72 -0.003917 0.77 126.49 34. A(C 6,C 5,H 14) 115.32 0.001216 -0.26 115.06 35. A(C 4,C 5,H 14) 118.96 0.002701 -0.51 118.45 36. A(C 5,C 6,C 7) 122.75 -0.002790 0.54 123.30 37. A(C 7,C 6,H 15) 116.65 -0.003637 0.80 117.46 38. A(C 5,C 6,H 15) 120.59 0.006427 -1.35 119.25 39. A(H 16,C 7,H 17) 117.48 0.000836 -0.20 117.28 40. A(C 6,C 7,H 17) 120.07 -0.002527 0.53 120.60 41. A(C 6,C 7,H 16) 122.45 0.001691 -0.33 122.12 42. D(H 10,C 1,C 0,H 9) 179.99 0.000003 -0.00 179.99 43. D(C 2,C 1,C 0,H 9) -0.01 0.000002 -0.00 -0.01 44. D(C 2,C 1,C 0,H 8) -180.00 -0.000000 0.00 -180.00 45. D(H 10,C 1,C 0,H 8) -0.00 0.000000 -0.00 -0.00 46. D(H 11,C 2,C 1,C 0) -0.00 -0.000001 0.00 -0.00 47. D(C 3,C 2,C 1,C 0) 179.99 0.000002 -0.00 179.98 48. D(H 11,C 2,C 1,H 10) -180.00 -0.000001 0.00 -180.00 49. D(C 3,C 2,C 1,H 10) -0.01 0.000001 -0.00 -0.01 50. D(H 12,C 3,C 2,H 11) 179.99 -0.000001 0.00 179.99 51. D(H 12,C 3,C 2,C 1) 0.00 -0.000004 0.01 0.01 52. D(C 4,C 3,C 2,H 11) -0.01 0.000001 -0.00 -0.01 53. D(C 4,C 3,C 2,C 1) 180.00 -0.000002 0.01 180.00 54. D(H 13,C 4,C 3,C 2) -0.02 0.000006 -0.02 -0.04 55. D(C 5,C 4,C 3,H 12) -0.03 0.000007 -0.02 -0.05 56. D(C 5,C 4,C 3,C 2) 179.97 0.000006 -0.02 179.95 57. D(H 13,C 4,C 3,H 12) 179.97 0.000007 -0.02 179.95 58. D(H 14,C 5,C 4,H 13) -0.00 -0.000002 0.00 0.00 59. D(H 14,C 5,C 4,C 3) -180.00 -0.000002 0.00 -179.99 60. D(C 6,C 5,C 4,H 13) 179.98 0.000003 -0.01 179.98 61. D(C 6,C 5,C 4,C 3) -0.01 0.000003 -0.01 -0.02 62. D(H 15,C 6,C 5,H 14) -180.00 -0.000004 0.02 -179.97 63. D(H 15,C 6,C 5,C 4) 0.02 -0.000009 0.03 0.05 64. D(C 7,C 6,C 5,H 14) 0.02 -0.000007 0.03 0.05 65. D(C 7,C 6,C 5,C 4) -179.97 -0.000013 0.04 -179.93 66. D(H 17,C 7,C 6,H 15) -179.99 -0.000003 0.00 -179.98 67. D(H 17,C 7,C 6,C 5) -0.00 0.000002 -0.00 -0.00 68. D(H 16,C 7,C 6,H 15) -0.00 0.000005 -0.01 -0.01 69. D(H 16,C 7,C 6,C 5) 179.98 0.000010 -0.02 179.97 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.649 %) Internal coordinates : 0.000 s ( 0.728 %) B/P matrices and projection : 0.005 s (71.410 %) Hessian update/contruction : 0.001 s ( 8.279 %) Making the step : 0.001 s (15.213 %) Converting the step to Cartesian: 0.000 s ( 0.538 %) Storing new data : 0.000 s ( 0.332 %) Checking convergence : 0.000 s ( 0.301 %) Final printing : 0.000 s ( 2.533 %) Total time : 0.006 s Time for energy+gradient : 4.197 s Time for complete geometry iter : 4.816 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.991634 -0.914751 0.863706 C 2.798848 -0.687606 0.255727 C 1.594307 -0.310283 0.967450 C 0.385529 -0.078504 0.362585 C -0.802731 0.296751 1.091454 C -2.043290 0.545478 0.559908 C -2.409563 0.481517 -0.841938 C -3.661516 0.742887 -1.297949 H 4.888833 -1.200354 0.292505 H 4.097131 -0.818598 1.957626 H 2.723610 -0.791435 -0.842150 H 1.664945 -0.205188 2.065909 H 0.341324 -0.189919 -0.734916 H -0.676923 0.386676 2.184983 H -2.863082 0.824690 1.245461 H -1.642717 0.208324 -1.587932 H -3.918119 0.688984 -2.367176 H -4.468224 1.021333 -0.597295 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.543096 -1.728629 1.632168 1 C 6.0000 0 12.011 5.289056 -1.299387 0.483253 2 C 6.0000 0 12.011 3.012804 -0.586349 1.828215 3 C 6.0000 0 12.011 0.728544 -0.148352 0.685186 4 C 6.0000 0 12.011 -1.516941 0.560777 2.062549 5 C 6.0000 0 12.011 -3.861258 1.030803 1.058074 6 C 6.0000 0 12.011 -4.553414 0.909936 -1.591033 7 C 6.0000 0 12.011 -6.919262 1.403853 -2.452768 8 H 1.0000 0 1.008 9.238556 -2.268341 0.552754 9 H 1.0000 0 1.008 7.742455 -1.546926 3.699377 10 H 1.0000 0 1.008 5.146878 -1.495595 -1.591432 11 H 1.0000 0 1.008 3.146289 -0.387749 3.904002 12 H 1.0000 0 1.008 0.645009 -0.358896 -1.388789 13 H 1.0000 0 1.008 -1.279200 0.730712 4.129020 14 H 1.0000 0 1.008 -5.410441 1.558438 2.353580 15 H 1.0000 0 1.008 -3.104286 0.393675 -3.000757 16 H 1.0000 0 1.008 -7.404171 1.301992 -4.473314 17 H 1.0000 0 1.008 -8.443719 1.930040 -1.128724 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.357929996779 0.00000000 0.00000000 C 2 1 0 1.449082652787 123.62853755 0.00000000 C 3 2 1 1.371396311465 124.05970117 179.98391079 C 4 3 2 1.443616158118 123.14474395 180.00235576 C 5 4 3 1.372367690687 126.55646072 179.95400260 C 6 5 4 1.450317555888 126.48937482 0.00000000 C 7 6 5 1.357809182441 123.29758117 180.07226990 H 1 2 3 1.101274551303 121.78755768 180.00172423 H 1 2 3 1.103193383670 120.88927751 0.00000000 H 2 1 3 1.105338535005 119.26037400 179.99536529 H 3 2 1 1.105733467934 117.35933229 0.00000000 H 4 3 2 1.104026512518 117.17348695 0.00000000 H 5 4 3 1.104409473627 115.29752602 359.95903989 H 6 5 4 1.104536300310 118.44643566 180.00571154 H 7 6 5 1.104170946947 119.24552088 0.04864708 H 8 7 6 1.100907166404 122.11805402 179.96728129 H 8 7 6 1.104185728334 120.60176260 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.566115802949 0.00000000 0.00000000 C 2 1 0 2.738369359183 123.62853755 0.00000000 C 3 2 1 2.591563449739 124.05970117 179.98391079 C 4 3 2 2.728039181346 123.14474395 180.00235576 C 5 4 3 2.593399090441 126.55646072 179.95400260 C 6 5 4 2.740702987846 126.48937482 0.00000000 C 7 6 5 2.565887496938 123.29758117 180.07226990 H 1 2 3 2.081107300219 121.78755768 180.00172423 H 1 2 3 2.084733367890 120.88927751 0.00000000 H 2 1 3 2.088787116429 119.26037400 179.99536529 H 3 2 1 2.089533431507 117.35933229 0.00000000 H 4 3 2 2.086307753248 117.17348695 0.00000000 H 5 4 3 2.087031444864 115.29752602 359.95903989 H 6 5 4 2.087271112560 118.44643566 180.00571154 H 7 6 5 2.086580694762 119.24552088 0.04864708 H 8 7 6 2.080413043375 122.11805402 179.96728129 H 8 7 6 2.086608627535 120.60176260 0.00000000 ************************************************************ * 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 ... 18 Number of basis functions ... 162 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 ... 502 # of shells in Aux-J ... 170 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 ... 2640 Total number of primitive shell pairs ... 10865 Primitive shell pairs kept ... 6793 la=0 lb=0: 864 shell pairs la=1 lb=0: 988 shell pairs la=1 lb=1: 297 shell pairs la=2 lb=0: 293 shell pairs la=2 lb=1: 170 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 162 fit in memory :Max Core in MB = 4096.00 MB in use = 6.89 MB left = 4089.11 MB needed = 0.40 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 299.536003320485 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.565e-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 ... 0.000 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 ... 80652 Total number of batches ... 1270 Average number of points per batch ... 63 Average number of grid points per atom ... 4481 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: 20.6 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: 9.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -310.1556809182271195 0.00e+00 4.55e-04 2.40e-03 4.83e-03 0.700 0.1 Warning: op=0 Small HOMO/LUMO gap ( 0.090) - skipping pre-diagonalization Will do a full diagonalization 2 -310.1557922658295752 -1.11e-04 4.30e-04 2.05e-03 3.69e-03 0.700 0.1 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -310.1558776249746074 -8.54e-05 1.03e-03 4.48e-03 2.60e-03 0.1 *** Restarting incremental Fock matrix formation *** 4 -310.1560697813119418 -1.92e-04 1.39e-04 1.14e-03 2.86e-04 0.1 5 -310.1560666150261909 3.17e-06 9.89e-05 1.00e-03 4.42e-04 0.1 6 -310.1560713302778254 -4.72e-06 6.22e-05 4.98e-04 1.23e-04 0.1 7 -310.1560707065312386 6.24e-07 4.08e-05 3.33e-04 1.73e-04 0.1 8 -310.1560715568649016 -8.50e-07 1.85e-05 1.88e-04 3.26e-05 0.1 9 -310.1560714763323290 8.05e-08 1.27e-05 1.32e-04 6.79e-05 0.1 10 -310.1560715727145521 -9.64e-08 3.34e-06 2.59e-05 3.60e-06 0.1 11 -310.1560715734446489 -7.30e-10 2.00e-06 1.92e-05 6.54e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -310.15607157172730 Eh -8439.77578 eV Components: Nuclear Repulsion : 299.53600332048512 Eh 8150.78903 eV Electronic Energy : -609.69207489221230 Eh -16590.56481 eV One Electron Energy: -1009.44426691851186 Eh -27468.37497 eV Two Electron Energy: 399.75219202629950 Eh 10877.81016 eV Virial components: Potential Energy : -616.60026976796701 Eh -16778.54635 eV Kinetic Energy : 306.44419819623971 Eh 8338.77057 eV Virial Ratio : 2.01211272198115 DFT components: N(Alpha) : 29.000019129198 electrons N(Beta) : 29.000019129198 electrons N(Total) : 58.000038258396 electrons E(X) : -44.585351228536 Eh E(C) : -1.877271473971 Eh E(XC) : -46.462622702507 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.3010e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9157e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.9996e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.5988e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.5403e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4242e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.014237435 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.170309006913 ------------------------- -------------------- ************************************************************ * 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 ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000298618 -0.000069749 0.000036867 2 C : 0.000234433 -0.000065831 -0.000069940 3 C : 0.000157097 -0.000029958 0.000080961 4 C : 0.000050050 -0.000009952 0.000024068 5 C : -0.000067737 0.000041454 0.000224435 6 C : -0.000193360 0.000059263 0.000103615 7 C : -0.000216654 0.000035186 -0.000167149 8 C : -0.000273892 0.000046843 -0.000192257 9 H : 0.000057089 -0.000014430 -0.000002789 10 H : 0.000067431 -0.000015023 0.000014813 11 H : 0.000063660 -0.000019162 -0.000030501 12 H : 0.000028251 -0.000002703 0.000038526 13 H : 0.000034852 -0.000011413 -0.000024288 14 H : -0.000025714 0.000014627 0.000074841 15 H : -0.000044516 0.000015933 0.000044504 16 H : -0.000067918 0.000008591 -0.000074392 17 H : -0.000044103 0.000005896 -0.000046004 18 H : -0.000057588 0.000010428 -0.000035309 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 ... 0.0007356783 RMS gradient ... 0.0001001131 MAX gradient ... 0.0002986185 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000083837 0.000172340 0.001404457 2 C : -0.000186899 -0.000476844 -0.004691715 3 C : 0.000177958 0.000406817 0.004082744 4 C : -0.001005851 -0.000165492 -0.003705928 5 C : -0.002458457 0.000899553 0.002675052 6 C : 0.000463151 0.000225761 0.003029731 7 C : 0.002810596 -0.000600085 0.000930993 8 C : 0.000281037 -0.000247559 -0.001613629 9 H : 0.000568749 -0.000187177 -0.000415814 10 H : -0.000244327 0.000117376 0.000530189 11 H : 0.000555491 -0.000169192 -0.000301245 12 H : -0.000602920 0.000172006 0.000230959 13 H : 0.001919939 -0.000496091 -0.000239421 14 H : 0.000946911 -0.000203358 0.000305026 15 H : -0.001181577 0.000216169 -0.000684727 16 H : -0.001387363 0.000129673 -0.002049881 17 H : -0.000467421 0.000065312 -0.000497509 18 H : -0.000105181 0.000140791 0.001010718 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001243642 0.0000134618 -0.0001403053 Norm of the Cartesian gradient ... 0.0103733293 RMS gradient ... 0.0014116313 MAX gradient ... 0.0046917147 ------- TIMINGS ------- Total SCF gradient time .... 0.399 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.022 sec ( 5.6%) RI-J Coulomb gradient .... 0.101 sec ( 25.3%) XC gradient .... 0.234 sec ( 58.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 69 Current Energy .... -310.170309007 Eh Current gradient norm .... 0.010373329 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 .... 0.999229671 Lowest eigenvalues of augmented Hessian: -0.000332097 0.016081290 0.016138621 0.016374400 0.026947329 Length of the computed step .... 0.039273919 The final length of the internal step .... 0.039273919 Converting the step to Cartesian space: Initial RMS(Int)= 0.0047280242 Transforming coordinates: Iter 0: RMS(Cart)= 0.0105443860 RMS(Int)= 0.0047289221 done Storing new coordinates .... done The predicted energy change is .... -0.000166305 Previously predicted energy change .... -0.000972448 Actually observed energy change .... -0.001221178 Ratio of predicted to observed change .... 1.255776823 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0012211780 0.0000050000 NO RMS gradient 0.0010647151 0.0001000000 NO MAX gradient 0.0033186497 0.0003000000 NO RMS step 0.0047280242 0.0020000000 NO MAX step 0.0157163957 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0051 Max(Angles) 0.90 Max(Dihed) 0.03 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,C 0) 1.3579 0.000875 0.0008 1.3587 2. B(C 2,C 1) 1.4491 0.002352 -0.0042 1.4449 3. B(C 3,C 2) 1.3714 0.000528 0.0008 1.3722 4. B(C 4,C 3) 1.4436 0.002632 -0.0051 1.4385 5. B(C 5,C 4) 1.3724 -0.000434 0.0026 1.3750 6. B(C 6,C 5) 1.4503 0.001884 -0.0035 1.4468 7. B(C 7,C 6) 1.3578 0.000630 0.0002 1.3580 8. B(H 8,C 0) 1.1013 0.000727 -0.0007 1.1006 9. B(H 9,C 0) 1.1032 0.000513 -0.0002 1.1030 10. B(H 10,C 1) 1.1053 0.000277 0.0004 1.1058 11. B(H 11,C 2) 1.1057 0.000208 0.0003 1.1061 12. B(H 12,C 3) 1.1040 0.000211 0.0006 1.1046 13. B(H 13,C 4) 1.1044 0.000393 0.0001 1.1045 14. B(H 14,C 5) 1.1045 0.000506 -0.0001 1.1045 15. B(H 15,C 6) 1.1042 0.000390 0.0002 1.1043 16. B(H 16,C 7) 1.1009 0.000589 -0.0003 1.1006 17. B(H 17,C 7) 1.1042 0.000753 -0.0007 1.1035 18. A(C 1,C 0,H 8) 121.79 0.000149 -0.01 121.78 19. A(H 8,C 0,H 9) 117.32 0.000242 -0.10 117.23 20. A(C 1,C 0,H 9) 120.89 -0.000391 0.11 121.00 21. A(C 2,C 1,H 10) 117.11 0.002093 -0.60 116.52 22. A(C 0,C 1,C 2) 123.63 -0.002947 0.76 124.39 23. A(C 0,C 1,H 10) 119.26 0.000855 -0.16 119.10 24. A(C 1,C 2,C 3) 124.06 -0.001089 0.32 124.37 25. A(C 1,C 2,H 11) 117.36 0.001208 -0.39 116.97 26. A(C 3,C 2,H 11) 118.58 -0.000119 0.07 118.65 27. A(C 2,C 3,H 12) 117.17 -0.001114 0.35 117.52 28. A(C 2,C 3,C 4) 123.14 -0.001916 0.49 123.63 29. A(C 4,C 3,H 12) 119.68 0.003030 -0.84 118.84 30. A(C 3,C 4,C 5) 126.56 -0.001120 0.37 126.93 31. A(C 5,C 4,H 13) 118.15 0.001537 -0.38 117.77 32. A(C 3,C 4,H 13) 115.30 -0.000417 0.01 115.30 33. A(C 4,C 5,C 6) 126.49 -0.000792 0.28 126.77 34. A(C 6,C 5,H 14) 115.06 -0.000947 0.15 115.22 35. A(C 4,C 5,H 14) 118.45 0.001739 -0.44 118.01 36. A(C 5,C 6,C 7) 123.30 -0.001530 0.38 123.68 37. A(C 7,C 6,H 15) 117.46 -0.001789 0.52 117.98 38. A(C 5,C 6,H 15) 119.25 0.003319 -0.90 118.35 39. A(H 16,C 7,H 17) 117.28 0.000241 -0.09 117.19 40. A(C 6,C 7,H 17) 120.60 -0.001211 0.33 120.94 41. A(C 6,C 7,H 16) 122.12 0.000970 -0.25 121.87 42. D(H 10,C 1,C 0,H 9) 179.99 -0.000001 0.00 179.99 43. D(C 2,C 1,C 0,H 9) -0.01 -0.000002 0.00 -0.01 44. D(C 2,C 1,C 0,H 8) -180.00 0.000000 0.00 -180.00 45. D(H 10,C 1,C 0,H 8) -0.00 0.000001 -0.00 -0.00 46. D(H 11,C 2,C 1,C 0) -0.00 -0.000000 0.00 0.00 47. D(C 3,C 2,C 1,C 0) 179.98 0.000000 -0.00 179.98 48. D(H 11,C 2,C 1,H 10) -180.00 -0.000001 0.00 -179.99 49. D(C 3,C 2,C 1,H 10) -0.01 -0.000000 0.00 -0.01 50. D(H 12,C 3,C 2,H 11) 179.99 -0.000001 0.00 180.00 51. D(H 12,C 3,C 2,C 1) 0.01 -0.000002 0.00 0.01 52. D(C 4,C 3,C 2,H 11) -0.01 -0.000002 0.00 -0.01 53. D(C 4,C 3,C 2,C 1) -180.00 -0.000002 0.01 -179.99 54. D(H 13,C 4,C 3,C 2) -0.04 0.000002 -0.01 -0.05 55. D(C 5,C 4,C 3,H 12) -0.05 0.000002 -0.01 -0.06 56. D(C 5,C 4,C 3,C 2) 179.95 0.000003 -0.01 179.94 57. D(H 13,C 4,C 3,H 12) 179.95 0.000001 -0.01 179.94 58. D(H 14,C 5,C 4,H 13) 0.00 -0.000002 0.00 0.00 59. D(H 14,C 5,C 4,C 3) -179.99 -0.000003 0.01 -179.99 60. D(C 6,C 5,C 4,H 13) 179.98 0.000001 -0.00 179.97 61. D(C 6,C 5,C 4,C 3) -0.02 0.000000 -0.00 -0.02 62. D(H 15,C 6,C 5,H 14) -179.97 -0.000004 0.02 -179.95 63. D(H 15,C 6,C 5,C 4) 0.05 -0.000007 0.03 0.08 64. D(C 7,C 6,C 5,H 14) 0.05 -0.000003 0.02 0.07 65. D(C 7,C 6,C 5,C 4) -179.93 -0.000006 0.03 -179.90 66. D(H 17,C 7,C 6,H 15) -179.98 0.000001 -0.00 -179.98 67. D(H 17,C 7,C 6,C 5) -0.00 0.000001 -0.00 -0.01 68. D(H 16,C 7,C 6,H 15) -0.01 0.000001 -0.00 -0.01 69. D(H 16,C 7,C 6,C 5) 179.97 0.000002 -0.00 179.96 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.247 %) Internal coordinates : 0.000 s ( 0.230 %) B/P matrices and projection : 0.001 s (22.676 %) Hessian update/contruction : 0.000 s ( 2.419 %) Making the step : 0.000 s ( 5.825 %) Converting the step to Cartesian: 0.000 s ( 0.609 %) Storing new data : 0.000 s ( 0.296 %) Checking convergence : 0.000 s ( 0.395 %) Final printing : 0.004 s (67.286 %) Total time : 0.006 s Time for energy+gradient : 4.033 s Time for complete geometry iter : 4.654 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.999877 -0.916650 0.862404 C 2.800924 -0.686972 0.265876 C 1.597280 -0.310670 0.971169 C 0.386633 -0.078450 0.368410 C -0.802240 0.295800 1.086578 C -2.045123 0.545012 0.553945 C -2.417140 0.483078 -0.842816 C -3.668384 0.744612 -1.301146 H 4.890679 -1.201605 0.282326 H 4.117778 -0.823568 1.955120 H 2.718256 -0.789112 -0.832041 H 1.671471 -0.206247 2.069776 H 0.333694 -0.187965 -0.729462 H -0.683519 0.387620 2.180861 H -2.859552 0.823747 1.245923 H -1.642235 0.208346 -1.580123 H -3.918630 0.689085 -2.371451 H -4.479773 1.023941 -0.607392 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.558672 -1.732217 1.629707 1 C 6.0000 0 12.011 5.292979 -1.298189 0.502433 2 C 6.0000 0 12.011 3.018423 -0.587081 1.835243 3 C 6.0000 0 12.011 0.730630 -0.148250 0.696195 4 C 6.0000 0 12.011 -1.516015 0.558981 2.053335 5 C 6.0000 0 12.011 -3.864722 1.029923 1.046805 6 C 6.0000 0 12.011 -4.567734 0.912886 -1.592692 7 C 6.0000 0 12.011 -6.932241 1.407112 -2.458810 8 H 1.0000 0 1.008 9.242044 -2.270705 0.533520 9 H 1.0000 0 1.008 7.781473 -1.556319 3.694642 10 H 1.0000 0 1.008 5.136760 -1.491206 -1.572330 11 H 1.0000 0 1.008 3.158623 -0.389750 3.911311 12 H 1.0000 0 1.008 0.630589 -0.355203 -1.378484 13 H 1.0000 0 1.008 -1.291663 0.732496 4.121230 14 H 1.0000 0 1.008 -5.403770 1.556657 2.354453 15 H 1.0000 0 1.008 -3.103374 0.393716 -2.985999 16 H 1.0000 0 1.008 -7.405137 1.302182 -4.481394 17 H 1.0000 0 1.008 -8.465543 1.934968 -1.147804 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.358707764806 0.00000000 0.00000000 C 2 1 0 1.444921857552 124.38779689 0.00000000 C 3 2 1 1.372192382951 124.37497154 179.98302988 C 4 3 2 1.438487835316 123.63498043 180.00765020 C 5 4 3 1.374976407762 126.92949848 179.94003154 C 6 5 4 1.446781275985 126.77370215 0.00000000 C 7 6 5 1.357967617859 123.67798281 180.10037874 H 1 2 3 1.100553465751 121.77620793 180.00198020 H 1 2 3 1.102993042937 120.99802188 0.00000000 H 2 1 3 1.105752660644 119.09676696 179.99375849 H 3 2 1 1.106050030604 116.97135658 0.00000000 H 4 3 2 1.104590737594 117.52275034 0.00000000 H 5 4 3 1.104527427007 115.30358422 359.94824288 H 6 5 4 1.104455241686 118.00832365 180.01264364 H 7 6 5 1.104344887060 118.34503812 0.07735681 H 8 7 6 1.100572399201 121.87181960 179.96312826 H 8 7 6 1.103481465667 120.93533488 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.567585571516 0.00000000 0.00000000 C 2 1 0 2.730506595690 124.38779689 0.00000000 C 3 2 1 2.593067806830 124.37497154 179.98302988 C 4 3 2 2.718348055724 123.63498043 180.00765020 C 5 4 3 2.598328851273 126.92949848 179.94003154 C 6 5 4 2.734020387296 126.77370215 0.00000000 C 7 6 5 2.566186896488 123.67798281 180.10037874 H 1 2 3 2.079744646008 121.77620793 180.00198020 H 1 2 3 2.084354778771 120.99802188 0.00000000 H 2 1 3 2.089569700472 119.09676696 179.99375849 H 3 2 1 2.090131648258 116.97135658 0.00000000 H 4 3 2 2.087373984119 117.52275034 0.00000000 H 5 4 3 2.087254344448 115.30358422 359.94824288 H 6 5 4 2.087117933961 118.00832365 180.01264364 H 7 6 5 2.086909393939 118.34503812 0.07735681 H 8 7 6 2.079780425043 121.87181960 179.96312826 H 8 7 6 2.085277763969 120.93533488 0.00000000 ************************************************************ * 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 ... 18 Number of basis functions ... 162 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 ... 502 # of shells in Aux-J ... 170 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 ... 2636 Total number of primitive shell pairs ... 10865 Primitive shell pairs kept ... 6797 la=0 lb=0: 864 shell pairs la=1 lb=0: 986 shell pairs la=1 lb=1: 296 shell pairs la=2 lb=0: 292 shell pairs la=2 lb=1: 170 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 162 fit in memory :Max Core in MB = 4096.00 MB in use = 6.89 MB left = 4089.11 MB needed = 0.40 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 299.446683128190 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.560e-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 ... 0.000 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 ... 80654 Total number of batches ... 1270 Average number of points per batch ... 63 Average number of grid points per atom ... 4481 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: 20.6 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: 9.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -310.1561891059268987 0.00e+00 2.00e-04 9.41e-04 3.96e-03 0.700 0.1 Warning: op=0 Small HOMO/LUMO gap ( 0.089) - skipping pre-diagonalization Will do a full diagonalization *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -310.1562172396638175 -2.81e-05 6.39e-04 2.93e-03 3.03e-03 0.1 *** Restarting incremental Fock matrix formation *** 3 -310.1562865570516010 -6.93e-05 1.15e-04 6.83e-04 1.42e-04 0.1 4 -310.1562855945906563 9.62e-07 7.31e-05 6.71e-04 3.02e-04 0.1 5 -310.1562875244712245 -1.93e-06 5.73e-05 3.48e-04 1.03e-04 0.1 6 -310.1562871298412460 3.95e-07 3.90e-05 3.05e-04 1.72e-04 0.1 7 -310.1562877455971261 -6.16e-07 2.67e-05 3.02e-04 4.73e-05 0.1 8 -310.1562876240984110 1.21e-07 1.79e-05 2.21e-04 7.74e-05 0.1 9 -310.1562877891722678 -1.65e-07 7.69e-06 5.37e-05 1.01e-05 0.1 10 -310.1562877850653308 4.11e-09 4.79e-06 4.24e-05 1.47e-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 : -310.15628779091566 Eh -8439.78166 eV Components: Nuclear Repulsion : 299.44668312818982 Eh 8148.35850 eV Electronic Energy : -609.60297091910547 Eh -16588.14016 eV One Electron Energy: -1009.25129393650354 Eh -27463.12391 eV Two Electron Energy: 399.64832301739807 Eh 10874.98374 eV Virial components: Potential Energy : -616.61003445016399 Eh -16778.81206 eV Kinetic Energy : 306.45374665924828 Eh 8339.03039 eV Virial Ratio : 2.01208189220080 DFT components: N(Alpha) : 29.000022176215 electrons N(Beta) : 29.000022176215 electrons N(Total) : 58.000044352430 electrons E(X) : -44.588024690155 Eh E(C) : -1.877416699764 Eh E(XC) : -46.465441389919 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.1069e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.2377e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.7935e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0305e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4666e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.3769e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.014223420 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.170511211277 ------------------------- -------------------- ************************************************************ * 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 ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000298309 -0.000069763 0.000035623 2 C : 0.000234206 -0.000065620 -0.000068701 3 C : 0.000155855 -0.000029652 0.000080909 4 C : 0.000050556 -0.000010052 0.000024835 5 C : -0.000068344 0.000041349 0.000222585 6 C : -0.000191909 0.000058772 0.000102769 7 C : -0.000216300 0.000035092 -0.000167002 8 C : -0.000273217 0.000046760 -0.000192187 9 H : 0.000056976 -0.000014411 -0.000002953 10 H : 0.000067286 -0.000014987 0.000014700 11 H : 0.000063688 -0.000019103 -0.000029955 12 H : 0.000028193 -0.000002676 0.000038574 13 H : 0.000034425 -0.000011244 -0.000023519 14 H : -0.000025668 0.000014575 0.000074529 15 H : -0.000044380 0.000015905 0.000044597 16 H : -0.000067970 0.000008664 -0.000073693 17 H : -0.000044076 0.000005919 -0.000045888 18 H : -0.000057631 0.000010473 -0.000035223 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 ... 0.0007333896 RMS gradient ... 0.0000998017 MAX gradient ... 0.0002983094 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001243599 -0.000228259 0.000764186 2 C : -0.001630690 0.000278189 -0.001126523 3 C : 0.001304249 -0.000219730 0.000962071 4 C : -0.002262247 0.000504371 -0.000495664 5 C : 0.000818339 -0.000166234 0.000351948 6 C : -0.000691532 0.000161797 -0.000104428 7 C : 0.001467403 -0.000175220 0.001730703 8 C : -0.000377078 0.000004334 -0.000827578 9 H : 0.000335770 -0.000089462 -0.000054381 10 H : -0.000068045 0.000051046 0.000316273 11 H : -0.000030620 -0.000018667 -0.000254316 12 H : 0.000124688 -0.000012961 0.000187937 13 H : 0.000634570 -0.000189185 -0.000304559 14 H : 0.000913784 -0.000204609 0.000233019 15 H : -0.000930735 0.000163458 -0.000592810 16 H : -0.000401617 0.000003323 -0.000937711 17 H : -0.000285394 0.000048390 -0.000260441 18 H : -0.000164443 0.000089417 0.000412273 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001300853 0.0000411759 -0.0001552474 Norm of the Cartesian gradient ... 0.0051259984 RMS gradient ... 0.0006975600 MAX gradient ... 0.0022622470 ------- TIMINGS ------- Total SCF gradient time .... 0.384 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.017 sec ( 4.3%) RI-J Coulomb gradient .... 0.090 sec ( 23.5%) XC gradient .... 0.245 sec ( 63.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 69 Current Energy .... -310.170511211 Eh Current gradient norm .... 0.005125998 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 .... 0.999857730 Lowest eigenvalues of augmented Hessian: -0.000060185 0.016081323 0.016138306 0.016374396 0.026947323 Length of the computed step .... 0.016870106 The final length of the internal step .... 0.016870106 Converting the step to Cartesian space: Initial RMS(Int)= 0.0020309220 Transforming coordinates: Iter 0: RMS(Cart)= 0.0070156344 RMS(Int)= 0.0020292349 done Storing new coordinates .... done The predicted energy change is .... -0.000030101 Previously predicted energy change .... -0.000166305 Actually observed energy change .... -0.000202204 Ratio of predicted to observed change .... 1.215867148 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002022044 0.0000050000 NO RMS gradient 0.0005404480 0.0001000000 NO MAX gradient 0.0018301005 0.0003000000 NO RMS step 0.0020309220 0.0020000000 NO MAX step 0.0074320019 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.43 Max(Dihed) 0.01 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,C 0) 1.3587 0.001830 -0.0011 1.3576 2. B(C 2,C 1) 1.4449 0.000047 -0.0007 1.4442 3. B(C 3,C 2) 1.3722 0.001520 -0.0010 1.3712 4. B(C 4,C 3) 1.4385 -0.000309 -0.0005 1.4380 5. B(C 5,C 4) 1.3750 0.001529 -0.0004 1.3746 6. B(C 6,C 5) 1.4468 -0.000170 -0.0004 1.4464 7. B(C 7,C 6) 1.3580 0.001017 -0.0007 1.3573 8. B(H 8,C 0) 1.1006 0.000323 -0.0005 1.1001 9. B(H 9,C 0) 1.1030 0.000311 -0.0004 1.1026 10. B(H 10,C 1) 1.1058 0.000256 -0.0002 1.1056 11. B(H 11,C 2) 1.1061 0.000194 -0.0001 1.1059 12. B(H 12,C 3) 1.1046 0.000291 -0.0002 1.1044 13. B(H 13,C 4) 1.1045 0.000312 -0.0003 1.1042 14. B(H 14,C 5) 1.1045 0.000356 -0.0004 1.1040 15. B(H 15,C 6) 1.1043 0.000344 -0.0004 1.1040 16. B(H 16,C 7) 1.1006 0.000317 -0.0004 1.1002 17. B(H 17,C 7) 1.1035 0.000402 -0.0006 1.1029 18. A(C 1,C 0,H 8) 121.78 0.000266 -0.05 121.73 19. A(H 8,C 0,H 9) 117.23 -0.000023 -0.02 117.21 20. A(C 1,C 0,H 9) 121.00 -0.000242 0.07 121.06 21. A(C 2,C 1,H 10) 116.52 0.000368 -0.18 116.33 22. A(C 0,C 1,C 2) 124.39 -0.000762 0.28 124.67 23. A(C 0,C 1,H 10) 119.10 0.000394 -0.09 119.00 24. A(C 1,C 2,C 3) 124.37 -0.000015 0.07 124.44 25. A(C 1,C 2,H 11) 116.97 -0.000113 -0.06 116.91 26. A(C 3,C 2,H 11) 118.65 0.000128 -0.01 118.64 27. A(C 2,C 3,H 12) 117.52 -0.000385 0.15 117.67 28. A(C 2,C 3,C 4) 123.63 -0.000625 0.20 123.84 29. A(C 4,C 3,H 12) 118.84 0.001010 -0.35 118.49 30. A(C 3,C 4,C 5) 126.93 0.000130 0.06 126.99 31. A(C 5,C 4,H 13) 117.77 0.000888 -0.25 117.52 32. A(C 3,C 4,H 13) 115.30 -0.001017 0.18 115.49 33. A(C 4,C 5,C 6) 126.77 0.000214 0.03 126.80 34. A(C 6,C 5,H 14) 115.22 -0.001211 0.25 115.47 35. A(C 4,C 5,H 14) 118.01 0.000997 -0.28 117.73 36. A(C 5,C 6,C 7) 123.68 -0.000658 0.19 123.87 37. A(C 7,C 6,H 15) 117.98 -0.000673 0.24 118.21 38. A(C 5,C 6,H 15) 118.35 0.001331 -0.43 117.92 39. A(H 16,C 7,H 17) 117.19 -0.000014 -0.01 117.18 40. A(C 6,C 7,H 17) 120.94 -0.000444 0.15 121.08 41. A(C 6,C 7,H 16) 121.87 0.000458 -0.13 121.74 42. D(H 10,C 1,C 0,H 9) 179.99 -0.000002 0.00 179.99 43. D(C 2,C 1,C 0,H 9) -0.01 -0.000003 0.00 -0.00 44. D(C 2,C 1,C 0,H 8) -180.00 0.000000 -0.00 -180.00 45. D(H 10,C 1,C 0,H 8) -0.00 0.000000 -0.00 -0.01 46. D(H 11,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00 47. D(C 3,C 2,C 1,C 0) 179.98 -0.000001 0.00 179.99 48. D(H 11,C 2,C 1,H 10) -179.99 -0.000001 0.00 -179.99 49. D(C 3,C 2,C 1,H 10) -0.01 -0.000001 0.00 -0.01 50. D(H 12,C 3,C 2,H 11) 180.00 -0.000001 0.00 180.00 51. D(H 12,C 3,C 2,C 1) 0.01 -0.000000 0.00 0.01 52. D(C 4,C 3,C 2,H 11) -0.01 -0.000001 0.00 -0.01 53. D(C 4,C 3,C 2,C 1) -179.99 -0.000001 0.00 -179.99 54. D(H 13,C 4,C 3,C 2) -0.05 -0.000000 -0.00 -0.05 55. D(C 5,C 4,C 3,H 12) -0.06 -0.000000 -0.00 -0.07 56. D(C 5,C 4,C 3,C 2) 179.94 0.000000 -0.00 179.94 57. D(H 13,C 4,C 3,H 12) 179.94 -0.000001 0.00 179.94 58. D(H 14,C 5,C 4,H 13) 0.00 -0.000001 0.00 0.01 59. D(H 14,C 5,C 4,C 3) -179.99 -0.000002 0.00 -179.98 60. D(C 6,C 5,C 4,H 13) 179.97 -0.000001 -0.00 179.97 61. D(C 6,C 5,C 4,C 3) -0.02 -0.000001 0.00 -0.02 62. D(H 15,C 6,C 5,H 14) -179.95 -0.000002 0.01 -179.94 63. D(H 15,C 6,C 5,C 4) 0.08 -0.000003 0.01 0.09 64. D(C 7,C 6,C 5,H 14) 0.07 -0.000001 0.01 0.08 65. D(C 7,C 6,C 5,C 4) -179.90 -0.000001 0.01 -179.89 66. D(H 17,C 7,C 6,H 15) -179.98 0.000001 -0.00 -179.98 67. D(H 17,C 7,C 6,C 5) -0.01 0.000000 0.00 -0.01 68. D(H 16,C 7,C 6,H 15) -0.01 0.000000 -0.00 -0.02 69. D(H 16,C 7,C 6,C 5) 179.96 -0.000001 0.00 179.96 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.367 %) Internal coordinates : 0.000 s ( 0.302 %) B/P matrices and projection : 0.000 s ( 9.666 %) Hessian update/contruction : 0.000 s ( 3.064 %) Making the step : 0.000 s ( 7.724 %) Converting the step to Cartesian: 0.000 s ( 0.734 %) Storing new data : 0.000 s ( 0.345 %) Checking convergence : 0.000 s ( 0.453 %) Final printing : 0.004 s (77.346 %) Total time : 0.005 s Time for energy+gradient : 3.997 s Time for complete geometry iter : 4.624 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 4.000413 -0.917206 0.857898 C 2.799532 -0.686309 0.268168 C 1.596758 -0.310280 0.973575 C 0.386085 -0.077859 0.373121 C -0.803865 0.296343 1.088541 C -2.045900 0.545222 0.554844 C -2.417159 0.483091 -0.841724 C -3.666124 0.743782 -1.304635 H 4.887226 -1.201725 0.272428 H 4.125037 -0.826011 1.949653 H 2.713070 -0.787414 -0.829399 H 1.672398 -0.206247 2.071997 H 0.328707 -0.186256 -0.724437 H -0.690765 0.389610 2.182984 H -2.857301 0.823612 1.249862 H -1.636720 0.207459 -1.572295 H -3.909962 0.686509 -2.375928 H -4.481433 1.023680 -0.616693 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.559685 -1.733269 1.621192 1 C 6.0000 0 12.011 5.290349 -1.296936 0.506763 2 C 6.0000 0 12.011 3.017435 -0.586343 1.839789 3 C 6.0000 0 12.011 0.729596 -0.147132 0.705097 4 C 6.0000 0 12.011 -1.519085 0.560008 2.057044 5 C 6.0000 0 12.011 -3.866191 1.030321 1.048503 6 C 6.0000 0 12.011 -4.567768 0.912909 -1.590629 7 C 6.0000 0 12.011 -6.927971 1.405545 -2.465402 8 H 1.0000 0 1.008 9.235519 -2.270931 0.514814 9 H 1.0000 0 1.008 7.795190 -1.560935 3.684311 10 H 1.0000 0 1.008 5.126959 -1.487997 -1.567337 11 H 1.0000 0 1.008 3.160375 -0.389751 3.915506 12 H 1.0000 0 1.008 0.621166 -0.351973 -1.368988 13 H 1.0000 0 1.008 -1.305357 0.736256 4.125241 14 H 1.0000 0 1.008 -5.399516 1.556402 2.361897 15 H 1.0000 0 1.008 -3.092952 0.392041 -2.971207 16 H 1.0000 0 1.008 -7.388757 1.297314 -4.489853 17 H 1.0000 0 1.008 -8.468681 1.934474 -1.165381 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.357649112957 0.00000000 0.00000000 C 2 1 0 1.444182462724 124.66556082 0.00000000 C 3 2 1 1.371237100393 124.44154889 179.98527144 C 4 3 2 1.437997012240 123.83892736 180.01053588 C 5 4 3 1.374563121464 126.98968354 179.93714963 C 6 5 4 1.446408293872 126.80111464 0.00000000 C 7 6 5 1.357262007663 123.86617475 180.11202962 H 1 2 3 1.100074211012 121.72628748 180.00188767 H 1 2 3 1.102622901682 121.06449480 0.00000000 H 2 1 3 1.105599663331 119.00204914 179.99291338 H 3 2 1 1.105927159964 116.91465621 0.00000000 H 4 3 2 1.104389706148 117.67258622 0.00000000 H 5 4 3 1.104217079257 115.48846641 359.94759508 H 6 5 4 1.104048182927 117.73019484 180.01701673 H 7 6 5 1.103988966502 117.91921592 0.09117318 H 8 7 6 1.100184726692 121.73932760 179.96350835 H 8 7 6 1.102875713664 121.08256097 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.565585009450 0.00000000 0.00000000 C 2 1 0 2.729109341960 124.66556082 0.00000000 C 3 2 1 2.591262584415 124.44154889 179.98527144 C 4 3 2 2.717420534531 123.83892736 180.01053588 C 5 4 3 2.597547853355 126.98968354 179.93714963 C 6 5 4 2.733315553250 126.80111464 0.00000000 C 7 6 5 2.564853486459 123.86617475 180.11202962 H 1 2 3 2.078838985803 121.72628748 180.00188767 H 1 2 3 2.083655313169 121.06449480 0.00000000 H 2 1 3 2.089280577451 119.00204914 179.99291338 H 3 2 1 2.089899456397 116.91465621 0.00000000 H 4 3 2 2.086994089742 117.67258622 0.00000000 H 5 4 3 2.086667872195 115.48846641 359.94759508 H 6 5 4 2.086348704386 117.73019484 180.01701673 H 7 6 5 2.086236801560 117.91921592 0.09117318 H 8 7 6 2.079047830171 121.73932760 179.96350835 H 8 7 6 2.084133058577 121.08256097 0.00000000 ************************************************************ * 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 ... 18 Number of basis functions ... 162 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 ... 502 # of shells in Aux-J ... 170 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 ... 2636 Total number of primitive shell pairs ... 10865 Primitive shell pairs kept ... 6799 la=0 lb=0: 864 shell pairs la=1 lb=0: 986 shell pairs la=1 lb=1: 296 shell pairs la=2 lb=0: 292 shell pairs la=2 lb=1: 170 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 162 fit in memory :Max Core in MB = 4096.00 MB in use = 6.89 MB left = 4089.11 MB needed = 0.40 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 299.512219144853 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.549e-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 ... 80653 Total number of batches ... 1270 Average number of points per batch ... 63 Average number of grid points per atom ... 4481 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: 20.6 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: 9.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -310.1562986455004420 0.00e+00 3.12e-04 1.73e-03 9.75e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -310.1563262064859146 -2.76e-05 9.82e-05 4.55e-04 1.02e-04 0.1 3 -310.1563270875859644 -8.81e-07 6.81e-05 5.73e-04 1.34e-04 0.1 4 -310.1563269243008563 1.63e-07 5.15e-05 3.11e-04 1.40e-04 0.1 5 -310.1563274907323375 -5.66e-07 3.48e-05 2.22e-04 5.63e-05 0.1 6 -310.1563273965604139 9.42e-08 2.42e-05 2.17e-04 9.16e-05 0.1 7 -310.1563275719203148 -1.75e-07 1.71e-05 1.28e-04 2.73e-05 0.1 8 -310.1563275422948891 2.96e-08 1.16e-05 9.49e-05 3.74e-05 0.1 9 -310.1563275945013629 -5.22e-08 6.13e-06 6.63e-05 9.26e-06 0.1 10 -310.1563275837976335 1.07e-08 4.37e-06 4.17e-05 2.20e-05 0.1 11 -310.1563275961531190 -1.24e-08 2.27e-06 2.13e-05 3.04e-06 0.1 12 -310.1563275986843564 -2.53e-09 1.47e-06 1.37e-05 4.93e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -310.15632759711980 Eh -8439.78274 eV Components: Nuclear Repulsion : 299.51221914485268 Eh 8150.14183 eV Electronic Energy : -609.66854674197248 Eh -16589.92457 eV One Electron Energy: -1009.37700905081294 Eh -27466.54479 eV Two Electron Energy: 399.70846230884047 Eh 10876.62022 eV Virial components: Potential Energy : -616.62415129690567 Eh -16779.19619 eV Kinetic Energy : 306.46782369978587 Eh 8339.41345 eV Virial Ratio : 2.01203553395200 DFT components: N(Alpha) : 29.000024533820 electrons N(Beta) : 29.000024533820 electrons N(Total) : 58.000049067640 electrons E(X) : -44.591485365512 Eh E(C) : -1.877608089268 Eh E(XC) : -46.469093454780 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.5312e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3728e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4677e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.2045e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.9318e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.4575e-06 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: 9.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.014223938 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.170551535564 ------------------------- -------------------- ************************************************************ * 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 C : 0.000298410 -0.000069894 0.000034591 2 C : 0.000234178 -0.000065568 -0.000068413 3 C : 0.000156175 -0.000029693 0.000081218 4 C : 0.000050481 -0.000009968 0.000025514 5 C : -0.000068977 0.000041480 0.000222479 6 C : -0.000191596 0.000058689 0.000102847 7 C : -0.000216018 0.000034988 -0.000167135 8 C : -0.000273124 0.000046638 -0.000193298 9 H : 0.000056909 -0.000014411 -0.000003121 10 H : 0.000067238 -0.000014994 0.000014525 11 H : 0.000063798 -0.000019103 -0.000029761 12 H : 0.000028201 -0.000002661 0.000038717 13 H : 0.000034281 -0.000011153 -0.000022996 14 H : -0.000025762 0.000014609 0.000074636 15 H : -0.000044384 0.000015945 0.000044964 16 H : -0.000068159 0.000008730 -0.000073413 17 H : -0.000044027 0.000005903 -0.000045974 18 H : -0.000057624 0.000010463 -0.000035381 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 ... 0.0007336330 RMS gradient ... 0.0000998348 MAX gradient ... 0.0002984096 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000741549 -0.000172899 0.000131359 2 C : -0.000945020 0.000257546 0.000210836 3 C : 0.000829168 -0.000227597 -0.000174658 4 C : -0.001376273 0.000374256 0.000303497 5 C : 0.000687102 -0.000197269 -0.000235296 6 C : -0.000350896 0.000045223 -0.000373492 7 C : 0.000580221 -0.000024230 0.001073425 8 C : -0.000278944 0.000034847 -0.000341060 9 H : 0.000076560 -0.000009659 0.000089984 10 H : -0.000051077 0.000016204 0.000051009 11 H : -0.000100238 0.000020515 -0.000054658 12 H : 0.000208495 -0.000050518 0.000044444 13 H : 0.000180882 -0.000055273 -0.000101650 14 H : 0.000521823 -0.000129268 0.000035528 15 H : -0.000435909 0.000060035 -0.000417692 16 H : -0.000147101 0.000007583 -0.000301681 17 H : -0.000118150 0.000035590 -0.000001939 18 H : -0.000022192 0.000014914 0.000062044 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0001328314 0.0000615394 -0.0001634918 Norm of the Cartesian gradient ... 0.0028161776 RMS gradient ... 0.0003832332 MAX gradient ... 0.0013762730 ------- TIMINGS ------- Total SCF gradient time .... 0.447 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.022 sec ( 5.0%) RI-J Coulomb gradient .... 0.125 sec ( 27.9%) XC gradient .... 0.268 sec ( 60.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 69 Current Energy .... -310.170551536 Eh Current gradient norm .... 0.002816178 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 .... 0.999947725 Lowest eigenvalues of augmented Hessian: -0.000019973 0.016081357 0.016138312 0.016374317 0.026947317 Length of the computed step .... 0.010225417 The final length of the internal step .... 0.010225417 Converting the step to Cartesian space: Initial RMS(Int)= 0.0012309956 Transforming coordinates: Iter 0: RMS(Cart)= 0.0055039841 RMS(Int)= 0.0012303263 done Storing new coordinates .... done The predicted energy change is .... -0.000009988 Previously predicted energy change .... -0.000030101 Actually observed energy change .... -0.000040324 Ratio of predicted to observed change .... 1.339621094 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000403243 0.0000050000 NO RMS gradient 0.0002840356 0.0001000000 NO MAX gradient 0.0008473690 0.0003000000 NO RMS step 0.0012309956 0.0020000000 YES MAX step 0.0039379375 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.23 Max(Dihed) 0.00 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,C 0) 1.3576 0.000826 -0.0009 1.3567 2. B(C 2,C 1) 1.4442 -0.000473 0.0004 1.4446 3. B(C 3,C 2) 1.3712 0.000831 -0.0010 1.3703 4. B(C 4,C 3) 1.4380 -0.000654 0.0007 1.4387 5. B(C 5,C 4) 1.3746 0.000847 -0.0007 1.3738 6. B(C 6,C 5) 1.4464 -0.000476 0.0005 1.4469 7. B(C 7,C 6) 1.3573 0.000498 -0.0006 1.3566 8. B(H 8,C 0) 1.1001 0.000015 -0.0001 1.1000 9. B(H 9,C 0) 1.1026 0.000047 -0.0001 1.1025 10. B(H 10,C 1) 1.1056 0.000059 -0.0001 1.1055 11. B(H 11,C 2) 1.1059 0.000054 -0.0001 1.1058 12. B(H 12,C 3) 1.1044 0.000097 -0.0002 1.1042 13. B(H 13,C 4) 1.1042 0.000077 -0.0002 1.1040 14. B(H 14,C 5) 1.1040 0.000072 -0.0002 1.1039 15. B(H 15,C 6) 1.1040 0.000095 -0.0002 1.1038 16. B(H 16,C 7) 1.1002 0.000027 -0.0001 1.1001 17. B(H 17,C 7) 1.1029 0.000058 -0.0002 1.1027 18. A(C 1,C 0,H 8) 121.73 0.000205 -0.06 121.67 19. A(H 8,C 0,H 9) 117.21 -0.000042 0.00 117.21 20. A(C 1,C 0,H 9) 121.06 -0.000164 0.05 121.12 21. A(C 2,C 1,H 10) 116.33 -0.000094 -0.04 116.29 22. A(C 0,C 1,C 2) 124.67 -0.000018 0.09 124.75 23. A(C 0,C 1,H 10) 119.00 0.000112 -0.05 118.95 24. A(C 1,C 2,C 3) 124.44 0.000227 -0.02 124.42 25. A(C 1,C 2,H 11) 116.91 -0.000335 0.05 116.96 26. A(C 3,C 2,H 11) 118.64 0.000108 -0.03 118.62 27. A(C 2,C 3,H 12) 117.67 -0.000152 0.08 117.75 28. A(C 2,C 3,C 4) 123.84 -0.000097 0.08 123.92 29. A(C 4,C 3,H 12) 118.49 0.000249 -0.16 118.33 30. A(C 3,C 4,C 5) 126.99 0.000241 -0.02 126.97 31. A(C 5,C 4,H 13) 117.52 0.000435 -0.17 117.36 32. A(C 3,C 4,H 13) 115.49 -0.000676 0.19 115.68 33. A(C 4,C 5,C 6) 126.80 0.000245 -0.03 126.77 34. A(C 6,C 5,H 14) 115.47 -0.000752 0.23 115.69 35. A(C 4,C 5,H 14) 117.73 0.000507 -0.19 117.54 36. A(C 5,C 6,C 7) 123.87 -0.000226 0.10 123.97 37. A(C 7,C 6,H 15) 118.21 -0.000223 0.12 118.34 38. A(C 5,C 6,H 15) 117.92 0.000449 -0.22 117.70 39. A(H 16,C 7,H 17) 117.18 -0.000060 0.01 117.19 40. A(C 6,C 7,H 17) 121.08 -0.000127 0.07 121.15 41. A(C 6,C 7,H 16) 121.74 0.000188 -0.08 121.66 42. D(H 10,C 1,C 0,H 9) 179.99 -0.000002 0.00 179.99 43. D(C 2,C 1,C 0,H 9) -0.00 -0.000002 0.00 0.00 44. D(C 2,C 1,C 0,H 8) -180.00 0.000000 -0.00 -180.00 45. D(H 10,C 1,C 0,H 8) -0.01 0.000000 -0.00 -0.01 46. D(H 11,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00 47. D(C 3,C 2,C 1,C 0) 179.99 -0.000001 0.00 179.99 48. D(H 11,C 2,C 1,H 10) -179.99 -0.000000 0.00 -179.99 49. D(C 3,C 2,C 1,H 10) -0.01 -0.000001 0.00 -0.00 50. D(H 12,C 3,C 2,H 11) 180.00 -0.000000 0.00 180.00 51. D(H 12,C 3,C 2,C 1) 0.01 0.000000 -0.00 0.01 52. D(C 4,C 3,C 2,H 11) -0.01 -0.000000 0.00 -0.00 53. D(C 4,C 3,C 2,C 1) -179.99 -0.000000 0.00 -179.99 54. D(H 13,C 4,C 3,C 2) -0.05 -0.000001 0.00 -0.05 55. D(C 5,C 4,C 3,H 12) -0.07 -0.000001 0.00 -0.06 56. D(C 5,C 4,C 3,C 2) 179.94 -0.000001 0.00 179.94 57. D(H 13,C 4,C 3,H 12) 179.94 -0.000001 0.00 179.95 58. D(H 14,C 5,C 4,H 13) 0.01 -0.000000 0.00 0.01 59. D(H 14,C 5,C 4,C 3) -179.98 -0.000001 0.00 -179.98 60. D(C 6,C 5,C 4,H 13) 179.97 -0.000001 0.00 179.97 61. D(C 6,C 5,C 4,C 3) -0.02 -0.000001 0.00 -0.02 62. D(H 15,C 6,C 5,H 14) -179.94 -0.000001 0.00 -179.94 63. D(H 15,C 6,C 5,C 4) 0.09 -0.000000 0.00 0.10 64. D(C 7,C 6,C 5,H 14) 0.08 0.000000 0.00 0.08 65. D(C 7,C 6,C 5,C 4) -179.89 0.000000 0.00 -179.89 66. D(H 17,C 7,C 6,H 15) -179.98 0.000000 -0.00 -179.99 67. D(H 17,C 7,C 6,C 5) -0.01 -0.000000 0.00 -0.00 68. D(H 16,C 7,C 6,H 15) -0.02 -0.000000 -0.00 -0.02 69. D(H 16,C 7,C 6,C 5) 179.96 -0.000001 0.00 179.97 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.341 %) Internal coordinates : 0.000 s ( 0.321 %) B/P matrices and projection : 0.002 s (35.017 %) Hessian update/contruction : 0.000 s ( 3.307 %) Making the step : 0.000 s ( 7.396 %) Converting the step to Cartesian: 0.000 s ( 0.681 %) Storing new data : 0.000 s ( 0.401 %) Checking convergence : 0.000 s ( 0.401 %) Final printing : 0.003 s (52.115 %) Total time : 0.005 s Time for energy+gradient : 4.364 s Time for complete geometry iter : 4.995 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.999534 -0.917458 0.854019 C 2.797976 -0.685865 0.268051 C 1.595733 -0.309807 0.975264 C 0.385435 -0.077284 0.376313 C -0.805490 0.297103 1.091481 C -2.046429 0.545595 0.556945 C -2.415822 0.482832 -0.840650 C -3.662865 0.742645 -1.307425 H 4.884014 -1.201745 0.265133 H 4.128046 -0.827476 1.945284 H 2.709500 -0.786315 -0.829317 H 1.671780 -0.205967 2.073579 H 0.325635 -0.184994 -0.721004 H -0.696455 0.391404 2.186069 H -2.855970 0.823757 1.253921 H -1.631646 0.206666 -1.566677 H -3.901928 0.684009 -2.379614 H -4.481052 1.022902 -0.623414 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.558023 -1.733744 1.613862 1 C 6.0000 0 12.011 5.287409 -1.296097 0.506543 2 C 6.0000 0 12.011 3.015499 -0.585451 1.842983 3 C 6.0000 0 12.011 0.728367 -0.146045 0.711129 4 C 6.0000 0 12.011 -1.522156 0.561443 2.062600 5 C 6.0000 0 12.011 -3.867191 1.031025 1.052473 6 C 6.0000 0 12.011 -4.565242 0.912420 -1.588598 7 C 6.0000 0 12.011 -6.921811 1.403396 -2.470676 8 H 1.0000 0 1.008 9.229448 -2.270969 0.501028 9 H 1.0000 0 1.008 7.800876 -1.563703 3.676054 10 H 1.0000 0 1.008 5.120214 -1.485921 -1.567181 11 H 1.0000 0 1.008 3.159207 -0.389222 3.918496 12 H 1.0000 0 1.008 0.615362 -0.349588 -1.362501 13 H 1.0000 0 1.008 -1.316110 0.739647 4.131071 14 H 1.0000 0 1.008 -5.397001 1.556675 2.369567 15 H 1.0000 0 1.008 -3.083365 0.390543 -2.960590 16 H 1.0000 0 1.008 -7.373575 1.292589 -4.496818 17 H 1.0000 0 1.008 -8.467961 1.933005 -1.178081 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.356736408030 0.00000000 0.00000000 C 2 1 0 1.444630976607 124.75241298 0.00000000 C 3 2 1 1.370267106141 124.41962798 179.98928113 C 4 3 2 1.438726045622 123.91810856 180.01117604 C 5 4 3 1.373829333941 126.96693863 179.93954811 C 6 5 4 1.446948883390 126.76713004 0.00000000 C 7 6 5 1.356649527028 123.96506707 180.11442787 H 1 2 3 1.099959697126 121.66992496 180.00171515 H 1 2 3 1.102484006148 121.11796788 0.00000000 H 2 1 3 1.105501679975 118.95258832 179.99270700 H 3 2 1 1.105830206437 116.96409314 0.00000000 H 4 3 2 1.104211326699 117.75278185 0.00000000 H 5 4 3 1.104039890811 115.67750921 359.95086239 H 6 5 4 1.103859506576 117.53855226 180.01911894 H 7 6 5 1.103772685445 117.69819880 0.09565594 H 8 7 6 1.100080624629 121.66084612 179.96528762 H 8 7 6 1.102653890766 121.15186856 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.563860247096 0.00000000 0.00000000 C 2 1 0 2.729956910367 124.75241298 0.00000000 C 3 2 1 2.589429560928 124.41962798 179.98928113 C 4 3 2 2.718798207965 123.91810856 180.01117604 C 5 4 3 2.596161195896 126.96693863 179.93954811 C 6 5 4 2.734337119391 126.76713004 0.00000000 C 7 6 5 2.563696065796 123.96506707 180.11442787 H 1 2 3 2.078622585919 121.66992496 180.00171515 H 1 2 3 2.083392838648 121.11796788 0.00000000 H 2 1 3 2.089095415744 118.95258832 179.99270700 H 3 2 1 2.089716240783 116.96409314 0.00000000 H 4 3 2 2.086657001435 117.75278185 0.00000000 H 5 4 3 2.086333034556 115.67750921 359.95086239 H 6 5 4 2.085992157754 117.53855226 180.01911894 H 7 6 5 2.085828089593 117.69819880 0.09565594 H 8 7 6 2.078851105781 121.66084612 179.96528762 H 8 7 6 2.083713874051 121.15186856 0.00000000 ************************************************************ * 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 ... 18 Number of basis functions ... 162 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 ... 502 # of shells in Aux-J ... 170 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 ... 2637 Total number of primitive shell pairs ... 10865 Primitive shell pairs kept ... 6801 la=0 lb=0: 864 shell pairs la=1 lb=0: 986 shell pairs la=1 lb=1: 297 shell pairs la=2 lb=0: 292 shell pairs la=2 lb=1: 170 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 162 fit in memory :Max Core in MB = 4096.00 MB in use = 6.89 MB left = 4089.11 MB needed = 0.40 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 299.559993509815 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.549e-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 ... 80654 Total number of batches ... 1270 Average number of points per batch ... 63 Average number of grid points per atom ... 4481 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: 20.6 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: 9.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -310.1563229662432946 0.00e+00 2.02e-04 1.15e-03 9.95e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -310.1563362658573055 -1.33e-05 6.99e-05 2.89e-04 1.10e-04 0.1 3 -310.1563367342834567 -4.68e-07 5.48e-05 3.45e-04 1.49e-04 0.1 4 -310.1563365576764113 1.77e-07 4.13e-05 2.30e-04 1.87e-04 0.1 5 -310.1563370398538950 -4.82e-07 1.89e-05 1.32e-04 2.55e-05 0.1 6 -310.1563369904021670 4.95e-08 1.33e-05 1.10e-04 5.86e-05 0.1 7 -310.1563370595574156 -6.92e-08 9.91e-06 7.69e-05 1.84e-05 0.1 8 -310.1563370459040812 1.37e-08 6.79e-06 6.23e-05 2.62e-05 0.1 9 -310.1563370653381639 -1.94e-08 3.91e-06 3.88e-05 5.50e-06 0.1 10 -310.1563370597475000 5.59e-09 2.68e-06 2.75e-05 1.08e-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 : -310.15633706504678 Eh -8439.78300 eV Components: Nuclear Repulsion : 299.55999350981466 Eh 8151.44183 eV Electronic Energy : -609.71633057486156 Eh -16591.22484 eV One Electron Energy: -1009.47151253262871 Eh -27469.11636 eV Two Electron Energy: 399.75518195776721 Eh 10877.89152 eV Virial components: Potential Energy : -616.63074224636819 Eh -16779.37554 eV Kinetic Energy : 306.47440518132140 Eh 8339.59254 eV Virial Ratio : 2.01201383156792 DFT components: N(Alpha) : 29.000026157638 electrons N(Beta) : 29.000026157638 electrons N(Total) : 58.000052315275 electrons E(X) : -44.593063428960 Eh E(C) : -1.877691300360 Eh E(XC) : -46.470754729320 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.5907e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.7525e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6771e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4881e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0812e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6154e-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: 9.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.014226069 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.170563133721 ------------------------- -------------------- ************************************************************ * 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 C : 0.000298553 -0.000070021 0.000033873 2 C : 0.000234151 -0.000065556 -0.000068436 3 C : 0.000156663 -0.000029774 0.000081532 4 C : 0.000050340 -0.000009868 0.000025972 5 C : -0.000069422 0.000041628 0.000222773 6 C : -0.000191583 0.000058715 0.000103122 7 C : -0.000215807 0.000034902 -0.000167319 8 C : -0.000273129 0.000046518 -0.000194356 9 H : 0.000056867 -0.000014415 -0.000003242 10 H : 0.000067228 -0.000015010 0.000014401 11 H : 0.000063882 -0.000019115 -0.000029721 12 H : 0.000028189 -0.000002643 0.000038870 13 H : 0.000034249 -0.000011102 -0.000022673 14 H : -0.000025862 0.000014654 0.000074797 15 H : -0.000044404 0.000015991 0.000045329 16 H : -0.000068317 0.000008773 -0.000073304 17 H : -0.000043982 0.000005879 -0.000046073 18 H : -0.000057615 0.000010443 -0.000035544 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 ... 0.0007342917 RMS gradient ... 0.0000999245 MAX gradient ... 0.0002985529 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000087717 -0.000047667 -0.000213544 2 C : -0.000068281 0.000072606 0.000502429 3 C : 0.000081009 -0.000069516 -0.000428653 4 C : -0.000247764 0.000097454 0.000326170 5 C : -0.000018489 -0.000022414 -0.000238081 6 C : 0.000131851 -0.000036201 -0.000022223 7 C : 0.000018320 0.000024866 0.000238322 8 C : -0.000027230 0.000007026 -0.000031425 9 H : -0.000027923 0.000014915 0.000080920 10 H : -0.000040724 0.000002002 -0.000040126 11 H : -0.000042227 0.000014586 0.000024401 12 H : 0.000111747 -0.000033432 -0.000012445 13 H : 0.000010181 -0.000000239 0.000012689 14 H : 0.000141981 -0.000043744 -0.000044563 15 H : -0.000081014 -0.000000313 -0.000168050 16 H : -0.000035733 0.000012124 0.000002910 17 H : -0.000019327 0.000018354 0.000067215 18 H : 0.000025905 -0.000010411 -0.000055947 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0001340372 0.0000746888 -0.0001682260 Norm of the Cartesian gradient ... 0.0009609698 RMS gradient ... 0.0001307714 MAX gradient ... 0.0005024287 ------- TIMINGS ------- Total SCF gradient time .... 0.446 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.024 sec ( 5.3%) RI-J Coulomb gradient .... 0.119 sec ( 26.7%) XC gradient .... 0.271 sec ( 60.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 69 Current Energy .... -310.170563134 Eh Current gradient norm .... 0.000960970 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 .... 0.999996511 Lowest eigenvalues of augmented Hessian: -0.000001741 0.016081150 0.016138610 0.016374149 0.026947328 Length of the computed step .... 0.002641669 The final length of the internal step .... 0.002641669 Converting the step to Cartesian space: Initial RMS(Int)= 0.0003180195 Transforming coordinates: Iter 0: RMS(Cart)= 0.0010954165 RMS(Int)= 0.0003180225 done Storing new coordinates .... done The predicted energy change is .... -0.000000870 Previously predicted energy change .... -0.000009988 Actually observed energy change .... -0.000011598 Ratio of predicted to observed change .... 1.161264961 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000115982 0.0000050000 NO RMS gradient 0.0000863887 0.0001000000 YES MAX gradient 0.0002678501 0.0003000000 YES RMS step 0.0003180195 0.0020000000 YES MAX step 0.0011025232 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.06 Max(Dihed) 0.00 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,C 0) 1.3567 -0.000051 -0.0001 1.3567 2. B(C 2,C 1) 1.4446 -0.000268 0.0004 1.4450 3. B(C 3,C 2) 1.3703 0.000061 -0.0002 1.3701 4. B(C 4,C 3) 1.4387 -0.000256 0.0004 1.4391 5. B(C 5,C 4) 1.3738 -0.000020 -0.0001 1.3737 6. B(C 6,C 5) 1.4469 -0.000201 0.0003 1.4472 7. B(C 7,C 6) 1.3566 0.000029 -0.0001 1.3566 8. B(H 8,C 0) 1.1000 -0.000071 0.0001 1.1000 9. B(H 9,C 0) 1.1025 -0.000043 0.0000 1.1025 10. B(H 10,C 1) 1.1055 -0.000023 0.0000 1.1055 11. B(H 11,C 2) 1.1058 -0.000007 -0.0000 1.1058 12. B(H 12,C 3) 1.1042 -0.000013 -0.0000 1.1042 13. B(H 13,C 4) 1.1040 -0.000034 0.0000 1.1041 14. B(H 14,C 5) 1.1039 -0.000047 0.0000 1.1039 15. B(H 15,C 6) 1.1038 -0.000029 0.0000 1.1038 16. B(H 16,C 7) 1.1001 -0.000061 0.0001 1.1001 17. B(H 17,C 7) 1.1027 -0.000058 0.0000 1.1027 18. A(C 1,C 0,H 8) 121.67 0.000100 -0.02 121.65 19. A(H 8,C 0,H 9) 117.21 -0.000011 0.00 117.22 20. A(C 1,C 0,H 9) 121.12 -0.000088 0.02 121.14 21. A(C 2,C 1,H 10) 116.29 -0.000141 0.02 116.32 22. A(C 0,C 1,C 2) 124.75 0.000187 -0.02 124.73 23. A(C 0,C 1,H 10) 118.95 -0.000046 0.00 118.95 24. A(C 1,C 2,C 3) 124.42 0.000182 -0.03 124.39 25. A(C 1,C 2,H 11) 116.96 -0.000213 0.04 117.01 26. A(C 3,C 2,H 11) 118.62 0.000030 -0.01 118.61 27. A(C 2,C 3,H 12) 117.75 -0.000060 0.02 117.77 28. A(C 2,C 3,C 4) 123.92 0.000099 -0.01 123.91 29. A(C 4,C 3,H 12) 118.33 -0.000039 -0.01 118.32 30. A(C 3,C 4,C 5) 126.97 0.000079 -0.02 126.95 31. A(C 5,C 4,H 13) 117.36 0.000118 -0.04 117.32 32. A(C 3,C 4,H 13) 115.68 -0.000197 0.05 115.73 33. A(C 4,C 5,C 6) 126.77 0.000068 -0.02 126.75 34. A(C 6,C 5,H 14) 115.69 -0.000223 0.06 115.76 35. A(C 4,C 5,H 14) 117.54 0.000155 -0.05 117.49 36. A(C 5,C 6,C 7) 123.97 -0.000001 0.01 123.97 37. A(C 7,C 6,H 15) 118.34 -0.000023 0.01 118.35 38. A(C 5,C 6,H 15) 117.70 0.000024 -0.02 117.67 39. A(H 16,C 7,H 17) 117.19 -0.000043 0.01 117.20 40. A(C 6,C 7,H 17) 121.15 0.000014 0.00 121.15 41. A(C 6,C 7,H 16) 121.66 0.000029 -0.01 121.65 42. D(H 10,C 1,C 0,H 9) 179.99 -0.000000 0.00 179.99 43. D(C 2,C 1,C 0,H 9) 0.00 -0.000000 0.00 0.00 44. D(C 2,C 1,C 0,H 8) -180.00 0.000000 -0.00 -180.00 45. D(H 10,C 1,C 0,H 8) -0.01 -0.000000 0.00 -0.01 46. D(H 11,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.01 47. D(C 3,C 2,C 1,C 0) 179.99 -0.000001 0.00 179.99 48. D(H 11,C 2,C 1,H 10) -179.99 -0.000000 0.00 -179.99 49. D(C 3,C 2,C 1,H 10) -0.00 -0.000000 0.00 -0.00 50. D(H 12,C 3,C 2,H 11) 180.00 0.000000 -0.00 180.00 51. D(H 12,C 3,C 2,C 1) 0.01 0.000000 -0.00 0.01 52. D(C 4,C 3,C 2,H 11) -0.00 0.000000 -0.00 -0.00 53. D(C 4,C 3,C 2,C 1) -179.99 0.000000 -0.00 -179.99 54. D(H 13,C 4,C 3,C 2) -0.05 -0.000000 0.00 -0.05 55. D(C 5,C 4,C 3,H 12) -0.06 -0.000001 0.00 -0.06 56. D(C 5,C 4,C 3,C 2) 179.94 -0.000001 0.00 179.94 57. D(H 13,C 4,C 3,H 12) 179.95 -0.000000 0.00 179.95 58. D(H 14,C 5,C 4,H 13) 0.01 -0.000000 0.00 0.01 59. D(H 14,C 5,C 4,C 3) -179.98 0.000000 -0.00 -179.98 60. D(C 6,C 5,C 4,H 13) 179.97 -0.000001 0.00 179.97 61. D(C 6,C 5,C 4,C 3) -0.02 -0.000001 0.00 -0.01 62. D(H 15,C 6,C 5,H 14) -179.94 0.000000 -0.00 -179.94 63. D(H 15,C 6,C 5,C 4) 0.10 0.000001 -0.00 0.09 64. D(C 7,C 6,C 5,H 14) 0.08 0.000000 -0.00 0.08 65. D(C 7,C 6,C 5,C 4) -179.89 0.000001 -0.00 -179.89 66. D(H 17,C 7,C 6,H 15) -179.99 -0.000000 -0.00 -179.99 67. D(H 17,C 7,C 6,C 5) -0.00 -0.000000 0.00 -0.00 68. D(H 16,C 7,C 6,H 15) -0.02 -0.000000 0.00 -0.02 69. D(H 16,C 7,C 6,C 5) 179.97 -0.000001 0.00 179.97 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.294 %) Internal coordinates : 0.000 s ( 0.316 %) B/P matrices and projection : 0.000 s ( 9.340 %) Hessian update/contruction : 0.000 s ( 3.366 %) Making the step : 0.000 s ( 6.815 %) Converting the step to Cartesian: 0.000 s ( 0.610 %) Storing new data : 0.000 s ( 0.337 %) Checking convergence : 0.000 s ( 0.463 %) Final printing : 0.004 s (78.439 %) Total time : 0.005 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 6 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.999173 -0.917502 0.853330 C 2.797630 -0.685809 0.267552 C 1.595488 -0.309679 0.975636 C 0.385357 -0.077152 0.376722 C -0.805779 0.297311 1.092264 C -2.046554 0.545728 0.557559 C -2.415398 0.482757 -0.840474 C -3.662107 0.742336 -1.307991 H 4.883391 -1.201784 0.263904 H 4.128186 -0.827734 1.944584 H 2.708997 -0.786151 -0.829814 H 1.671297 -0.205824 2.073947 H 0.325283 -0.184747 -0.720572 H -0.697611 0.391827 2.186932 H -2.855672 0.823832 1.255097 H -1.630573 0.206541 -1.565785 H -3.900316 0.683428 -2.380417 H -4.480796 1.022622 -0.624517 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.557341 -1.733828 1.612560 1 C 6.0000 0 12.011 5.286755 -1.295991 0.505600 2 C 6.0000 0 12.011 3.015036 -0.585208 1.843684 3 C 6.0000 0 12.011 0.728219 -0.145797 0.711902 4 C 6.0000 0 12.011 -1.522702 0.561835 2.064079 5 C 6.0000 0 12.011 -3.867427 1.031277 1.053633 6 C 6.0000 0 12.011 -4.564440 0.912279 -1.588265 7 C 6.0000 0 12.011 -6.920380 1.402812 -2.471745 8 H 1.0000 0 1.008 9.228272 -2.271042 0.498707 9 H 1.0000 0 1.008 7.801141 -1.564190 3.674732 10 H 1.0000 0 1.008 5.119263 -1.485611 -1.568121 11 H 1.0000 0 1.008 3.158294 -0.388951 3.919192 12 H 1.0000 0 1.008 0.614695 -0.349121 -1.361685 13 H 1.0000 0 1.008 -1.318294 0.740446 4.132703 14 H 1.0000 0 1.008 -5.396439 1.556818 2.371790 15 H 1.0000 0 1.008 -3.081336 0.390306 -2.958904 16 H 1.0000 0 1.008 -7.370529 1.291491 -4.498336 17 H 1.0000 0 1.008 -8.467477 1.932475 -1.180167 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.356658249120 0.00000000 0.00000000 C 2 1 0 1.444991817228 124.72839144 0.00000000 C 3 2 1 1.370103412249 124.38647990 179.99144464 C 4 3 2 1.439106337954 123.90831021 180.01034049 C 5 4 3 1.373733204668 126.94902205 179.94216106 C 6 5 4 1.447240592612 126.75003884 0.00000000 C 7 6 5 1.356553774358 123.97391540 180.11166927 H 1 2 3 1.100037105531 121.64671569 180.00158007 H 1 2 3 1.102514627954 121.13810218 0.00000000 H 2 1 3 1.105502594129 118.95409313 179.99294117 H 3 2 1 1.105812557983 117.00802740 0.00000000 H 4 3 2 1.104192794349 117.76945833 0.00000000 H 5 4 3 1.104053331754 115.73249007 359.95312674 H 6 5 4 1.103890648291 117.49247399 180.01894728 H 7 6 5 1.103776375944 117.67454272 0.09343601 H 8 7 6 1.100141455730 121.64810207 179.96632926 H 8 7 6 1.102699969813 121.15454676 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.563712548163 0.00000000 0.00000000 C 2 1 0 2.730638800319 124.72839144 0.00000000 C 3 2 1 2.589120224302 124.38647990 179.99144464 C 4 3 2 2.719516856323 123.90831021 180.01034049 C 5 4 3 2.595979537896 126.94902205 179.94216106 C 6 5 4 2.734888369931 126.75003884 0.00000000 C 7 6 5 2.563515119474 123.97391540 180.11166927 H 1 2 3 2.078768866605 121.64671569 180.00158007 H 1 2 3 2.083450705475 121.13810218 0.00000000 H 2 1 3 2.089097143243 118.95409313 179.99294117 H 3 2 1 2.089682890039 117.00802740 0.00000000 H 4 3 2 2.086621980369 117.76945833 0.00000000 H 5 4 3 2.086358434258 115.73249007 359.95312674 H 6 5 4 2.086051007067 117.49247399 180.01894728 H 7 6 5 2.085835063626 117.67454272 0.09343601 H 8 7 6 2.078966059904 121.64810207 179.96632926 H 8 7 6 2.083800950830 121.15454676 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 ************************************************************ * 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 ... 18 Number of basis functions ... 162 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 ... 502 # of shells in Aux-J ... 170 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 ... 2637 Total number of primitive shell pairs ... 10865 Primitive shell pairs kept ... 6801 la=0 lb=0: 864 shell pairs la=1 lb=0: 986 shell pairs la=1 lb=1: 297 shell pairs la=2 lb=0: 292 shell pairs la=2 lb=1: 170 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 162 fit in memory :Max Core in MB = 4096.00 MB in use = 6.89 MB left = 4089.11 MB needed = 0.40 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 299.558391581123 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.555e-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 ... 80654 Total number of batches ... 1270 Average number of points per batch ... 63 Average number of grid points per atom ... 4481 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: 20.6 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 .... 502 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 58 Basis Dimension Dim .... 162 Nuclear Repulsion ENuc .... 299.5583915811 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: 9.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -310.1563372030732353 0.00e+00 4.83e-05 2.82e-04 3.18e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -310.1563377198468743 -5.17e-07 1.92e-05 7.42e-05 3.45e-05 0.1 3 -310.1563377435955999 -2.37e-08 1.43e-05 1.04e-04 4.29e-05 0.1 4 -310.1563377389230709 4.67e-09 1.14e-05 5.33e-05 4.84e-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 : -310.15633776238076 Eh -8439.78302 eV Components: Nuclear Repulsion : 299.55839158112349 Eh 8151.39824 eV Electronic Energy : -609.71472934350425 Eh -16591.18126 eV One Electron Energy: -1009.46916878904187 Eh -27469.05258 eV Two Electron Energy: 399.75443944553763 Eh 10877.87132 eV Virial components: Potential Energy : -616.62967002628886 Eh -16779.34637 eV Kinetic Energy : 306.47333226390811 Eh 8339.56335 eV Virial Ratio : 2.01201737675271 DFT components: N(Alpha) : 29.000026409665 electrons N(Beta) : 29.000026409665 electrons N(Total) : 58.000052819330 electrons E(X) : -44.592803974669 Eh E(C) : -1.877673588087 Eh E(XC) : -46.470477562757 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.6725e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.3264e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1361e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7505e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.8421e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.4923e-04 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.908037 -269.6114 1 2.0000 -9.907888 -269.6073 2 2.0000 -9.907821 -269.6055 3 2.0000 -9.907545 -269.5980 4 2.0000 -9.907509 -269.5970 5 2.0000 -9.906823 -269.5783 6 2.0000 -9.901888 -269.4441 7 2.0000 -9.901531 -269.4344 8 2.0000 -0.742568 -20.2063 9 2.0000 -0.717522 -19.5248 10 2.0000 -0.680008 -18.5040 11 2.0000 -0.635530 -17.2936 12 2.0000 -0.561956 -15.2916 13 2.0000 -0.523370 -14.2416 14 2.0000 -0.495686 -13.4883 15 2.0000 -0.473622 -12.8879 16 2.0000 -0.435464 -11.8496 17 2.0000 -0.420547 -11.4437 18 2.0000 -0.394454 -10.7336 19 2.0000 -0.373891 -10.1741 20 2.0000 -0.351797 -9.5729 21 2.0000 -0.339286 -9.2325 22 2.0000 -0.331400 -9.0178 23 2.0000 -0.314659 -8.5623 24 2.0000 -0.311640 -8.4802 25 2.0000 -0.294923 -8.0253 26 2.0000 -0.285080 -7.7574 27 2.0000 -0.239746 -6.5238 28 2.0000 -0.183533 -4.9942 29 0.0000 -0.094358 -2.5676 30 0.0000 -0.032829 -0.8933 31 0.0000 0.022802 0.6205 32 0.0000 0.032951 0.8966 33 0.0000 0.062771 1.7081 34 0.0000 0.064476 1.7545 35 0.0000 0.065216 1.7746 36 0.0000 0.068943 1.8760 37 0.0000 0.078946 2.1482 38 0.0000 0.105584 2.8731 39 0.0000 0.109406 2.9771 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.048218 1 C : -0.014847 2 C : -0.004971 3 C : 0.002123 4 C : -0.000119 5 C : -0.005584 6 C : -0.013700 7 C : -0.048073 8 H : 0.036620 9 H : 0.029271 10 H : 0.004619 11 H : -0.003386 12 H : -0.000153 13 H : -0.003085 14 H : -0.003504 15 H : 0.008051 16 H : 0.035113 17 H : 0.029844 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.138593 s : 3.138593 pz : 0.924222 p : 2.887396 px : 0.965729 py : 0.997446 dz2 : 0.006358 d : 0.022229 dxz : 0.007282 dyz : 0.001172 dx2y2 : 0.003554 dxy : 0.003862 1 C s : 3.153052 s : 3.153052 pz : 0.916544 p : 2.828914 px : 0.940770 py : 0.971600 dz2 : 0.008742 d : 0.032881 dxz : 0.008916 dyz : 0.002130 dx2y2 : 0.005824 dxy : 0.007271 2 C s : 3.185415 s : 3.185415 pz : 0.895811 p : 2.787910 px : 0.917973 py : 0.974126 dz2 : 0.008479 d : 0.031646 dxz : 0.008679 dyz : 0.002098 dx2y2 : 0.005584 dxy : 0.006806 3 C s : 3.166630 s : 3.166630 pz : 0.904057 p : 2.799412 px : 0.917062 py : 0.978293 dz2 : 0.008611 d : 0.031835 dxz : 0.008549 dyz : 0.002157 dx2y2 : 0.005634 dxy : 0.006885 4 C s : 3.159229 s : 3.159229 pz : 0.881766 p : 2.809137 px : 0.941061 py : 0.986309 dz2 : 0.008331 d : 0.031754 dxz : 0.008467 dyz : 0.001974 dx2y2 : 0.005858 dxy : 0.007124 5 C s : 3.155516 s : 3.155516 pz : 0.897822 p : 2.818711 px : 0.936764 py : 0.984126 dz2 : 0.007400 d : 0.031357 dxz : 0.011187 dyz : 0.004439 dx2y2 : 0.003685 dxy : 0.004646 6 C s : 3.141952 s : 3.141952 pz : 0.938097 p : 2.838954 px : 0.932742 py : 0.968115 dz2 : 0.007564 d : 0.032794 dxz : 0.011670 dyz : 0.004658 dx2y2 : 0.003898 dxy : 0.005004 7 C s : 3.142542 s : 3.142542 pz : 0.921723 p : 2.883177 px : 0.967335 py : 0.994119 dz2 : 0.005423 d : 0.022355 dxz : 0.008240 dyz : 0.001073 dx2y2 : 0.003590 dxy : 0.004029 8 H s : 0.940183 s : 0.940183 pz : 0.007026 p : 0.023197 px : 0.010415 py : 0.005756 9 H s : 0.947568 s : 0.947568 pz : 0.013649 p : 0.023161 px : 0.004447 py : 0.005064 10 H s : 0.973139 s : 0.973139 pz : 0.013858 p : 0.022242 px : 0.003784 py : 0.004599 11 H s : 0.980962 s : 0.980962 pz : 0.013935 p : 0.022424 px : 0.003782 py : 0.004708 12 H s : 0.977468 s : 0.977468 pz : 0.013885 p : 0.022686 px : 0.004009 py : 0.004791 13 H s : 0.980704 s : 0.980704 pz : 0.013782 p : 0.022381 px : 0.003815 py : 0.004784 14 H s : 0.981151 s : 0.981151 pz : 0.007647 p : 0.022353 px : 0.009283 py : 0.005423 15 H s : 0.969460 s : 0.969460 pz : 0.008184 p : 0.022490 px : 0.009075 py : 0.005230 16 H s : 0.941682 s : 0.941682 pz : 0.013416 p : 0.023205 px : 0.004666 py : 0.005122 17 H s : 0.947009 s : 0.947009 pz : 0.007964 p : 0.023148 px : 0.009595 py : 0.005589 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.053581 1 C : -0.038226 2 C : -0.026665 3 C : -0.032326 4 C : -0.035203 5 C : -0.033977 6 C : -0.037976 7 C : -0.049821 8 H : 0.030331 9 H : 0.027389 10 H : 0.033093 11 H : 0.031129 12 H : 0.029492 13 H : 0.034192 14 H : 0.033589 15 H : 0.031545 16 H : 0.029920 17 H : 0.027095 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.901511 s : 2.901511 pz : 1.049663 p : 3.089889 px : 1.055939 py : 0.984287 dz2 : 0.018469 d : 0.062181 dxz : 0.022111 dyz : 0.002809 dx2y2 : 0.010237 dxy : 0.008555 1 C s : 2.878297 s : 2.878297 pz : 1.049750 p : 3.070897 px : 1.060014 py : 0.961132 dz2 : 0.024554 d : 0.089032 dxz : 0.027378 dyz : 0.004684 dx2y2 : 0.015937 dxy : 0.016478 2 C s : 2.879264 s : 2.879264 pz : 1.048278 p : 3.061514 px : 1.046103 py : 0.967133 dz2 : 0.024293 d : 0.085887 dxz : 0.026694 dyz : 0.004614 dx2y2 : 0.015253 dxy : 0.015034 3 C s : 2.874397 s : 2.874397 pz : 1.050802 p : 3.071225 px : 1.048937 py : 0.971486 dz2 : 0.024439 d : 0.086704 dxz : 0.026738 dyz : 0.004781 dx2y2 : 0.015373 dxy : 0.015373 4 C s : 2.873803 s : 2.873803 pz : 1.044689 p : 3.074377 px : 1.053127 py : 0.976561 dz2 : 0.024148 d : 0.087023 dxz : 0.026178 dyz : 0.004365 dx2y2 : 0.016205 dxy : 0.016126 5 C s : 2.876737 s : 2.876737 pz : 1.042041 p : 3.071724 px : 1.053564 py : 0.976120 dz2 : 0.022134 d : 0.085515 dxz : 0.033138 dyz : 0.009729 dx2y2 : 0.010363 dxy : 0.010151 6 C s : 2.876693 s : 2.876693 pz : 1.043765 p : 3.072662 px : 1.067853 py : 0.961044 dz2 : 0.022790 d : 0.088621 dxz : 0.033265 dyz : 0.010284 dx2y2 : 0.011076 dxy : 0.011207 7 C s : 2.901841 s : 2.901841 pz : 1.044331 p : 3.085498 px : 1.059944 py : 0.981223 dz2 : 0.016221 d : 0.062482 dxz : 0.024502 dyz : 0.002554 dx2y2 : 0.010258 dxy : 0.008947 8 H s : 0.901847 s : 0.901847 pz : 0.020511 p : 0.067822 px : 0.030228 py : 0.017083 9 H s : 0.905038 s : 0.905038 pz : 0.041568 p : 0.067574 px : 0.011079 py : 0.014927 10 H s : 0.902481 s : 0.902481 pz : 0.040990 p : 0.064426 px : 0.010592 py : 0.012844 11 H s : 0.903328 s : 0.903328 pz : 0.041571 p : 0.065543 px : 0.010448 py : 0.013523 12 H s : 0.903826 s : 0.903826 pz : 0.041630 p : 0.066682 px : 0.011384 py : 0.013668 13 H s : 0.900218 s : 0.900218 pz : 0.040979 p : 0.065590 px : 0.010738 py : 0.013873 14 H s : 0.900627 s : 0.900627 pz : 0.023264 p : 0.065784 px : 0.026721 py : 0.015799 15 H s : 0.902884 s : 0.902884 pz : 0.024639 p : 0.065570 px : 0.026324 py : 0.014607 16 H s : 0.902392 s : 0.902392 pz : 0.040683 p : 0.067688 px : 0.011983 py : 0.015022 17 H s : 0.905439 s : 0.905439 pz : 0.023532 p : 0.067466 px : 0.027375 py : 0.016558 ***************************** * 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 C 6.0482 6.0000 -0.0482 3.9087 3.9087 -0.0000 1 C 6.0148 6.0000 -0.0148 4.0107 4.0107 0.0000 2 C 6.0050 6.0000 -0.0050 3.8831 3.8831 0.0000 3 C 5.9979 6.0000 0.0021 3.8692 3.8692 -0.0000 4 C 6.0001 6.0000 -0.0001 3.8976 3.8976 -0.0000 5 C 6.0056 6.0000 -0.0056 3.9014 3.9014 -0.0000 6 C 6.0137 6.0000 -0.0137 4.0171 4.0171 0.0000 7 C 6.0481 6.0000 -0.0481 3.9217 3.9217 0.0000 8 H 0.9634 1.0000 0.0366 0.9746 0.9746 -0.0000 9 H 0.9707 1.0000 0.0293 0.9830 0.9830 -0.0000 10 H 0.9954 1.0000 0.0046 0.9853 0.9853 0.0000 11 H 1.0034 1.0000 -0.0034 0.9942 0.9942 -0.0000 12 H 1.0002 1.0000 -0.0002 0.9963 0.9963 -0.0000 13 H 1.0031 1.0000 -0.0031 0.9843 0.9843 0.0000 14 H 1.0035 1.0000 -0.0035 0.9853 0.9853 0.0000 15 H 0.9919 1.0000 0.0081 0.9860 0.9860 0.0000 16 H 0.9649 1.0000 0.0351 0.9744 0.9744 0.0000 17 H 0.9702 1.0000 0.0298 0.9827 0.9827 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8354 B( 0-C , 3-C ) : 0.1190 B( 0-C , 8-H ) : 0.9427 B( 0-C , 9-H ) : 0.9472 B( 1-C , 2-C ) : 1.1643 B( 1-C , 10-H ) : 0.9556 B( 2-C , 3-C ) : 1.6220 B( 2-C , 5-C ) : 0.1027 B( 2-C , 11-H ) : 0.9635 B( 3-C , 4-C ) : 1.1830 B( 3-C , 12-H ) : 0.9508 B( 4-C , 5-C ) : 1.6242 B( 4-C , 7-C ) : 0.1209 B( 4-C , 13-H ) : 0.9550 B( 5-C , 6-C ) : 1.1743 B( 5-C , 14-H ) : 0.9505 B( 6-C , 7-C ) : 1.8522 B( 6-C , 15-H ) : 0.9459 B( 7-C , 16-H ) : 0.9419 B( 7-C , 17-H ) : 0.9492 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 0 sec Total time .... 0.847 sec Sum of individual times .... 0.763 sec ( 90.1%) SCF preparation .... 0.408 sec ( 48.1%) Fock matrix formation .... 0.309 sec ( 36.5%) Startup .... 0.001 sec ( 0.3% of F) Split-RI-J .... 0.110 sec ( 35.6% of F) XC integration .... 0.256 sec ( 82.6% of F) Basis function eval. .... 0.059 sec ( 23.0% of XC) Density eval. .... 0.028 sec ( 11.0% of XC) XC-Functional eval. .... 0.012 sec ( 4.6% of XC) XC-Potential eval. .... 0.038 sec ( 14.8% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.003 sec ( 0.4%) Total Energy calculation .... 0.002 sec ( 0.2%) Population analysis .... 0.016 sec ( 1.9%) Orbital Transformation .... 0.004 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.005 sec ( 0.6%) SOSCF solution .... 0.015 sec ( 1.8%) Finished LeanSCF after 0.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.014226461 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.170564223124 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 18 Number of basis functions ... 162 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 ... -0.029806 0.015274 0.450914 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 : -310.1563377623807582 Eh Basis : AO X Y Z Electronic contribution: -0.280840027 0.144479332 0.711956491 Nuclear contribution : 0.290752041 -0.148997664 -0.734377635 ----------------------------------------- Total Dipole Moment : 0.009912014 -0.004518333 -0.022421144 ----------------------------------------- Magnitude (a.u.) : 0.024927316 Magnitude (Debye) : 0.063360201 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.302266 0.021754 0.020293 Rotational constants in MHz : 9061.716069 652.164827 608.380325 Dipole components along the rotational axes: x,y,z [a.u.] : -0.005601 -0.024287 -0.000389 x,y,z [Debye]: -0.014238 -0.061732 -0.000989 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 7.6 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. Extension and evaluation of the D4 London-dispersion model for periodic systems Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 doi.org/10.1039/D0CP00502A 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 doi.org/10.1039/D4CP01514B List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 29.237 sec (= 0.487 min) Startup calculation ... 6.617 sec (= 0.110 min) 22.6 % SCF iterations ... 15.362 sec (= 0.256 min) 52.5 % Property calculations ... 0.653 sec (= 0.011 min) 2.2 % SCF Gradient evaluation ... 6.570 sec (= 0.109 min) 22.5 % Geometry relaxation ... 0.036 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 33 seconds 924 msec