***************** * 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 15:11:53 2026 * Host name: algochem-pc1 * Process ID: 83662 * Working dir.: /home/kilian/NMRProject/Butadien/alt_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) 1.3232 0.798686 2. B(C 2,C 1) 1.4509 0.499477 3. B(C 3,C 2) 1.3233 0.798167 4. B(C 4,C 3) 1.4579 0.486839 5. B(C 5,C 4) 1.3295 0.780183 6. B(C 6,C 5) 1.4575 0.487632 7. B(C 7,C 6) 1.3373 0.758204 8. B(H 8,C 0) 1.0898 0.360344 9. B(H 9,C 0) 1.0822 0.370625 10. B(H 10,C 1) 1.0802 0.373267 11. B(H 11,C 2) 1.0944 0.354293 12. B(H 12,C 3) 1.0819 0.370986 13. B(H 13,C 4) 1.0680 0.390391 14. B(H 14,C 5) 1.0939 0.354988 15. B(H 15,C 6) 1.0770 0.377649 16. B(H 16,C 7) 1.0817 0.371254 17. B(H 17,C 7) 1.0810 0.372255 18. A(C 1,C 0,H 8) 122.4022 0.368521 19. A(H 8,C 0,H 9) 115.1194 0.292191 20. A(C 1,C 0,H 9) 122.4784 0.370306 21. A(C 2,C 1,H 10) 119.8077 0.342359 22. A(C 0,C 1,C 2) 122.7758 0.436975 23. A(C 0,C 1,H 10) 117.4165 0.370759 24. A(C 1,C 2,C 3) 120.5704 0.436924 25. A(C 1,C 2,H 11) 119.6049 0.339385 26. A(C 3,C 2,H 11) 119.8247 0.367411 27. A(C 2,C 3,H 12) 117.4264 0.370327 28. A(C 2,C 3,C 4) 121.7225 0.434911 29. A(C 4,C 3,H 12) 120.8510 0.340544 30. A(C 3,C 4,C 5) 119.5581 0.433132 31. A(C 5,C 4,H 13) 120.2168 0.372128 32. A(C 3,C 4,H 13) 120.2251 0.343464 33. A(C 4,C 5,C 6) 122.6548 0.433259 34. A(C 6,C 5,H 14) 120.8040 0.338139 35. A(C 4,C 5,H 14) 116.5412 0.366101 36. A(C 5,C 6,C 7) 118.6199 0.431039 37. A(C 7,C 6,H 15) 123.0712 0.368198 38. A(C 5,C 6,H 15) 118.3089 0.341653 39. A(H 16,C 7,H 17) 124.4031 0.293771 40. A(C 6,C 7,H 17) 120.4601 0.367290 41. A(C 6,C 7,H 16) 115.1368 0.367121 42. D(H 10,C 1,C 0,H 9) -179.9938 0.046079 43. D(C 2,C 1,C 0,H 9) 0.0061 0.046079 44. D(C 2,C 1,C 0,H 8) 179.9999 0.046079 45. D(H 10,C 1,C 0,H 8) -0.0000 0.046079 46. D(H 11,C 2,C 1,C 0) 0.0028 0.016992 47. D(C 3,C 2,C 1,C 0) -179.9971 0.016992 48. D(H 11,C 2,C 1,H 10) -179.9973 0.016992 49. D(C 3,C 2,C 1,H 10) 0.0028 0.016992 50. D(H 12,C 3,C 2,H 11) -179.9977 0.046013 51. D(H 12,C 3,C 2,C 1) 0.0022 0.046013 52. D(C 4,C 3,C 2,H 11) 0.0010 0.046013 53. D(C 4,C 3,C 2,C 1) -179.9991 0.046013 54. D(H 13,C 4,C 3,C 2) 0.0024 0.016138 55. D(C 5,C 4,C 3,H 12) 0.0011 0.016138 56. D(C 5,C 4,C 3,C 2) -179.9975 0.016138 57. D(H 13,C 4,C 3,H 12) -179.9990 0.016138 58. D(H 14,C 5,C 4,H 13) -179.9983 0.043753 59. D(H 14,C 5,C 4,C 3) 0.0016 0.043753 60. D(C 6,C 5,C 4,H 13) 0.0007 0.043753 61. D(C 6,C 5,C 4,C 3) -179.9994 0.043753 62. D(H 15,C 6,C 5,H 14) -179.9974 0.016190 63. D(H 15,C 6,C 5,C 4) 0.0036 0.016190 64. D(C 7,C 6,C 5,H 14) 0.0010 0.016190 65. D(C 7,C 6,C 5,C 4) -179.9980 0.016190 66. D(H 17,C 7,C 6,H 15) -0.0018 0.041085 67. D(H 17,C 7,C 6,C 5) 179.9998 0.041085 68. D(H 16,C 7,C 6,H 15) 179.9983 0.041085 69. D(H 16,C 7,C 6,C 5) -0.0001 0.041085 ----------------------------------------------------------------- Number of atoms .... 18 Number of degrees of freedom .... 69 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 4.195854 0.166166 -0.246149 C 3.026326 -0.264837 0.197918 C 1.761930 0.263889 -0.278499 C 0.616912 -0.199564 0.196231 C -0.667676 0.313350 -0.264494 C -1.792082 -0.183548 0.241948 C -3.111611 0.278915 -0.169384 C -4.189605 -0.277625 0.393303 H 5.142052 -0.235377 0.116025 H 4.282848 0.942635 -0.994877 H 3.034814 -1.043553 0.946526 H 1.757202 1.052779 -1.037048 H 0.666846 -0.979143 0.944733 H -0.705314 1.083112 -1.003889 H -1.683539 -0.969426 0.995084 H -3.171733 1.054691 -0.914091 H -3.980743 -1.045192 1.126300 H -5.182483 0.042728 0.110374 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.929015 0.314008 -0.465154 1 C 6.0000 0 12.011 5.718927 -0.500469 0.374011 2 C 6.0000 0 12.011 3.329565 0.498678 -0.526287 3 C 6.0000 0 12.011 1.165795 -0.377121 0.370823 4 C 6.0000 0 12.011 -1.261725 0.592146 -0.499821 5 C 6.0000 0 12.011 -3.386544 -0.346855 0.457215 6 C 6.0000 0 12.011 -5.880093 0.527073 -0.320089 7 C 6.0000 0 12.011 -7.917206 -0.524635 0.743235 8 H 1.0000 0 1.008 9.717070 -0.444798 0.219255 9 H 1.0000 0 1.008 8.093410 1.781322 -1.880045 10 H 1.0000 0 1.008 5.734967 -1.972029 1.788675 11 H 1.0000 0 1.008 3.320631 1.989464 -1.959737 12 H 1.0000 0 1.008 1.260156 -1.850312 1.785287 13 H 1.0000 0 1.008 -1.332850 2.046785 -1.897075 14 H 1.0000 0 1.008 -3.181428 -1.831950 1.880436 15 H 1.0000 0 1.008 -5.993707 1.993077 -1.727382 16 H 1.0000 0 1.008 -7.522514 -1.975127 2.128399 17 H 1.0000 0 1.008 -9.793474 0.080744 0.208577 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.323160923426 0.00000000 0.00000000 C 2 1 0 1.450938174348 122.77579480 0.00000000 C 3 2 1 1.323338005361 120.57039848 180.00287261 C 4 3 2 1.457914478550 121.72252508 180.00087395 C 5 4 3 1.329541264724 119.55806238 180.00248572 C 6 5 4 1.457471379628 122.65479031 180.00057182 C 7 6 5 1.337319892772 118.61985956 180.00203800 H 1 2 3 1.089815324873 122.40218798 179.99993287 H 1 2 3 1.082157882188 122.47842077 0.00000000 H 2 1 3 1.080224325066 117.41651091 180.00004830 H 3 2 1 1.094425132883 119.60492698 0.00000000 H 4 3 2 1.081892816133 117.42644800 0.00000000 H 5 4 3 1.068014569991 120.22510405 0.00000000 H 6 5 4 1.093891972833 116.54120088 0.00000000 H 7 6 5 1.077047618682 118.30889852 0.00000000 H 8 7 6 1.081696369848 115.13682220 0.00000000 H 8 7 6 1.080963267893 120.46010552 179.99982787 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.500411776382 0.00000000 0.00000000 C 2 1 0 2.741875786770 122.77579480 0.00000000 C 3 2 1 2.500746412742 120.57039848 180.00287261 C 4 3 2 2.755059091138 121.72252508 180.00087395 C 5 4 3 2.512468874076 119.55806238 180.00248572 C 6 5 4 2.754221755525 122.65479031 180.00057182 C 7 6 5 2.527168350785 118.61985956 180.00203800 H 1 2 3 2.059452500561 122.40218798 179.99993287 H 1 2 3 2.044982030999 122.47842077 0.00000000 H 2 1 3 2.041328137574 117.41651091 180.00004830 H 3 2 1 2.068163775228 119.60492698 0.00000000 H 4 3 2 2.044481128749 117.42644800 0.00000000 H 5 4 3 2.018255044321 120.22510405 0.00000000 H 6 5 4 2.067156248750 116.54120088 0.00000000 H 7 6 5 2.035325032501 118.30889852 0.00000000 H 8 7 6 2.044109899069 115.13682220 0.00000000 H 8 7 6 2.042724537146 120.46010552 179.99982787 --------------------- 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 ... 2614 Total number of primitive shell pairs ... 10865 Primitive shell pairs kept ... 6728 la=0 lb=0: 861 shell pairs la=1 lb=0: 979 shell pairs la=1 lb=1: 295 shell pairs la=2 lb=0: 285 shell pairs la=2 lb=1: 166 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 = 6.66 MB left = 4089.34 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= 301.297277279091 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.830e-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 ... 80646 Total number of batches ... 1269 Average number of points per batch ... 63 Average number of grid points per atom ... 4480 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 20.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 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 .... 301.2972772791 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 = 57.996684167 EX = -43.802774538 EC = -1.865824354 EX+EC = -45.668598892 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: 9.2 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -309.9636887923873019 0.00e+00 8.97e-03 6.01e-02 1.20e-01 0.700 0.1 Warning: op=0 Small HOMO/LUMO gap ( 0.100) - skipping pre-diagonalization Will do a full diagonalization 2 -310.0478421879595317 -8.42e-02 7.10e-03 3.65e-02 6.25e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -310.0821034876913700 -3.43e-02 2.75e-03 1.08e-02 2.22e-02 0.700 0.1 4 -310.1013441213527813 -1.92e-02 4.09e-03 1.68e-02 1.02e-02 0.000 0.1 5 -310.1429250976260619 -4.16e-02 9.96e-04 4.76e-03 4.29e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -310.1431783391567478 -2.53e-04 3.72e-04 1.66e-03 1.22e-03 0.1 *** Restarting incremental Fock matrix formation *** 7 -310.1431959248916428 -1.76e-05 2.41e-04 1.22e-03 3.23e-04 0.1 8 -310.1431902412638237 5.68e-06 1.22e-04 9.40e-04 6.63e-04 0.1 9 -310.1431983255322393 -8.08e-06 8.80e-05 5.13e-04 1.25e-04 0.1 10 -310.1431975256941769 8.00e-07 4.99e-05 3.76e-04 1.78e-04 0.1 11 -310.1431985987496773 -1.07e-06 3.26e-05 1.94e-04 3.58e-05 0.1 12 -310.1431985150301216 8.37e-08 1.98e-05 1.22e-04 5.74e-05 0.1 13 -310.1431986440912851 -1.29e-07 1.34e-05 8.56e-05 2.04e-05 0.1 14 -310.1431986117125916 3.24e-08 9.24e-06 6.76e-05 4.00e-05 0.1 15 -310.1431986525734601 -4.09e-08 2.10e-06 1.36e-05 2.69e-06 0.1 16 -310.1431986556946185 -3.12e-09 1.29e-06 9.66e-06 4.38e-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 : -310.14319865361199 Eh -8439.42549 eV Components: Nuclear Repulsion : 301.29727727909074 Eh 8198.71573 eV Electronic Energy : -611.44047593270273 Eh -16638.14122 eV One Electron Energy: -1012.89882716573800 Eh -27562.37833 eV Two Electron Energy: 401.45835123303527 Eh 10924.23711 eV Virial components: Potential Energy : -617.27120590949266 Eh -16796.80345 eV Kinetic Energy : 307.12800725588062 Eh 8357.37796 eV Virial Ratio : 2.00981737688032 DFT components: N(Alpha) : 29.000004823070 electrons N(Beta) : 29.000004823070 electrons N(Total) : 58.000009646139 electrons E(X) : -44.737458702215 Eh E(C) : -1.886030066317 Eh E(XC) : -46.623488768532 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.1212e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.6591e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.2894e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2186e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.3792e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.4669e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.900932 -269.4180 1 2.0000 -9.897619 -269.3279 2 2.0000 -9.897368 -269.3211 3 2.0000 -9.896827 -269.3063 4 2.0000 -9.896333 -269.2929 5 2.0000 -9.895891 -269.2809 6 2.0000 -9.892622 -269.1919 7 2.0000 -9.888926 -269.0913 8 2.0000 -0.749316 -20.3899 9 2.0000 -0.723875 -19.6976 10 2.0000 -0.685335 -18.6489 11 2.0000 -0.641069 -17.4444 12 2.0000 -0.554209 -15.0808 13 2.0000 -0.511187 -13.9101 14 2.0000 -0.501304 -13.6412 15 2.0000 -0.490162 -13.3380 16 2.0000 -0.438190 -11.9238 17 2.0000 -0.420814 -11.4509 18 2.0000 -0.401947 -10.9375 19 2.0000 -0.368556 -10.0289 20 2.0000 -0.349298 -9.5049 21 2.0000 -0.336777 -9.1642 22 2.0000 -0.329221 -8.9586 23 2.0000 -0.317944 -8.6517 24 2.0000 -0.315388 -8.5822 25 2.0000 -0.301210 -8.1964 26 2.0000 -0.287384 -7.8201 27 2.0000 -0.240305 -6.5390 28 2.0000 -0.184456 -5.0193 29 0.0000 -0.081148 -2.2082 30 0.0000 -0.019383 -0.5274 31 0.0000 0.031466 0.8562 32 0.0000 0.037393 1.0175 33 0.0000 0.048897 1.3306 34 0.0000 0.065820 1.7911 35 0.0000 0.069854 1.9008 36 0.0000 0.072788 1.9807 37 0.0000 0.090427 2.4606 38 0.0000 0.103768 2.8237 39 0.0000 0.111764 3.0413 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.040618 1 C : -0.000146 2 C : 0.007087 3 C : 0.010504 4 C : 0.018917 5 C : -0.002980 6 C : -0.007390 7 C : -0.006114 8 H : 0.024236 9 H : 0.015646 10 H : -0.007687 11 H : -0.008750 12 H : -0.013037 13 H : -0.019930 14 H : -0.008127 15 H : -0.006831 16 H : 0.021051 17 H : 0.024167 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.114969 s : 3.114969 pz : 0.969301 p : 2.901349 px : 0.966823 py : 0.965225 dz2 : 0.002791 d : 0.024299 dxz : 0.005771 dyz : 0.003159 dx2y2 : 0.006545 dxy : 0.006033 1 C s : 3.136322 s : 3.136322 pz : 0.938002 p : 2.828948 px : 0.956562 py : 0.934384 dz2 : 0.004020 d : 0.034876 dxz : 0.008834 dyz : 0.004110 dx2y2 : 0.008963 dxy : 0.008948 2 C s : 3.168474 s : 3.168474 pz : 0.932993 p : 2.790606 px : 0.929729 py : 0.927884 dz2 : 0.004001 d : 0.033833 dxz : 0.008610 dyz : 0.004051 dx2y2 : 0.008421 dxy : 0.008750 3 C s : 3.168028 s : 3.168028 pz : 0.931173 p : 2.787358 px : 0.930343 py : 0.925843 dz2 : 0.003944 d : 0.034110 dxz : 0.008723 dyz : 0.004022 dx2y2 : 0.008603 dxy : 0.008818 4 C s : 3.167830 s : 3.167830 pz : 0.926536 p : 2.779742 px : 0.932292 py : 0.920914 dz2 : 0.003985 d : 0.033511 dxz : 0.008404 dyz : 0.004222 dx2y2 : 0.008380 dxy : 0.008520 5 C s : 3.165484 s : 3.165484 pz : 0.942125 p : 2.803686 px : 0.924137 py : 0.937423 dz2 : 0.003975 d : 0.033810 dxz : 0.008605 dyz : 0.003954 dx2y2 : 0.008563 dxy : 0.008714 6 C s : 3.156069 s : 3.156069 pz : 0.929400 p : 2.817543 px : 0.962298 py : 0.925844 dz2 : 0.004296 d : 0.033778 dxz : 0.008084 dyz : 0.004443 dx2y2 : 0.008728 dxy : 0.008228 7 C s : 3.111018 s : 3.111018 pz : 0.968641 p : 2.871229 px : 0.938443 py : 0.964144 dz2 : 0.003158 d : 0.023867 dxz : 0.005348 dyz : 0.003170 dx2y2 : 0.006629 dxy : 0.005562 8 H s : 0.951914 s : 0.951914 pz : 0.005994 p : 0.023850 px : 0.011645 py : 0.006212 9 H s : 0.960068 s : 0.960068 pz : 0.009581 p : 0.024286 px : 0.004801 py : 0.009904 10 H s : 0.984028 s : 0.984028 pz : 0.009607 p : 0.023659 px : 0.004072 py : 0.009979 11 H s : 0.985786 s : 0.985786 pz : 0.009441 p : 0.022964 px : 0.003723 py : 0.009799 12 H s : 0.989319 s : 0.989319 pz : 0.009669 p : 0.023718 px : 0.004003 py : 0.010046 13 H s : 0.995668 s : 0.995668 pz : 0.009898 p : 0.024262 px : 0.004090 py : 0.010274 14 H s : 0.985068 s : 0.985068 pz : 0.009422 p : 0.023059 px : 0.003827 py : 0.009810 15 H s : 0.983388 s : 0.983388 pz : 0.009556 p : 0.023443 px : 0.003927 py : 0.009959 16 H s : 0.954370 s : 0.954370 pz : 0.009603 p : 0.024579 px : 0.004980 py : 0.009995 17 H s : 0.951506 s : 0.951506 pz : 0.005611 p : 0.024327 px : 0.012961 py : 0.005755 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.052814 1 C : -0.033033 2 C : -0.028445 3 C : -0.025811 4 C : -0.025707 5 C : -0.027676 6 C : -0.026967 7 C : -0.047685 8 H : 0.025063 9 H : 0.020998 10 H : 0.029800 11 H : 0.030375 12 H : 0.028346 13 H : 0.025096 14 H : 0.029825 15 H : 0.027419 16 H : 0.025755 17 H : 0.025463 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.882622 s : 2.882622 pz : 1.017296 p : 3.101825 px : 1.064924 py : 1.019605 dz2 : 0.007689 d : 0.068366 dxz : 0.015574 dyz : 0.009202 dx2y2 : 0.019496 dxy : 0.016405 1 C s : 2.863610 s : 2.863610 pz : 1.001429 p : 3.075032 px : 1.069163 py : 1.004440 dz2 : 0.010386 d : 0.094391 dxz : 0.023336 dyz : 0.011150 dx2y2 : 0.025589 dxy : 0.023931 2 C s : 2.864748 s : 2.864748 pz : 1.005927 p : 3.071762 px : 1.057395 py : 1.008441 dz2 : 0.010274 d : 0.091934 dxz : 0.022639 dyz : 0.011117 dx2y2 : 0.024587 dxy : 0.023318 3 C s : 2.862116 s : 2.862116 pz : 1.005984 p : 3.070916 px : 1.056354 py : 1.008578 dz2 : 0.010298 d : 0.092779 dxz : 0.022830 dyz : 0.011143 dx2y2 : 0.025108 dxy : 0.023398 4 C s : 2.860026 s : 2.860026 pz : 1.008915 p : 3.074096 px : 1.053594 py : 1.011587 dz2 : 0.010267 d : 0.091585 dxz : 0.022394 dyz : 0.011613 dx2y2 : 0.024290 dxy : 0.023021 5 C s : 2.868235 s : 2.868235 pz : 1.005275 p : 3.068129 px : 1.054893 py : 1.007961 dz2 : 0.010351 d : 0.091313 dxz : 0.022192 dyz : 0.010939 dx2y2 : 0.025070 dxy : 0.022762 6 C s : 2.869362 s : 2.869362 pz : 1.001448 p : 3.066523 px : 1.060222 py : 1.004853 dz2 : 0.010625 d : 0.091082 dxz : 0.021822 dyz : 0.011881 dx2y2 : 0.024270 dxy : 0.022483 7 C s : 2.885918 s : 2.885918 pz : 1.016378 p : 3.095206 px : 1.060142 py : 1.018686 dz2 : 0.008246 d : 0.066562 dxz : 0.014458 dyz : 0.009450 dx2y2 : 0.019281 dxy : 0.015128 8 H s : 0.906038 s : 0.906038 pz : 0.017420 p : 0.068899 px : 0.033418 py : 0.018060 9 H s : 0.908598 s : 0.908598 pz : 0.028755 p : 0.070404 px : 0.011911 py : 0.029739 10 H s : 0.901558 s : 0.901558 pz : 0.027785 p : 0.068642 px : 0.011932 py : 0.028924 11 H s : 0.902618 s : 0.902618 pz : 0.027488 p : 0.067007 px : 0.010917 py : 0.028602 12 H s : 0.902182 s : 0.902182 pz : 0.028261 p : 0.069473 px : 0.011783 py : 0.029428 13 H s : 0.902943 s : 0.902943 pz : 0.029066 p : 0.071961 px : 0.012679 py : 0.030216 14 H s : 0.902827 s : 0.902827 pz : 0.027423 p : 0.067348 px : 0.011294 py : 0.028632 15 H s : 0.903295 s : 0.903295 pz : 0.027866 p : 0.069287 px : 0.012344 py : 0.029076 16 H s : 0.902837 s : 0.902837 pz : 0.028454 p : 0.071408 px : 0.013275 py : 0.029679 17 H s : 0.903214 s : 0.903214 pz : 0.016641 p : 0.071323 px : 0.037582 py : 0.017100 ***************************** * 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 6.0406 6.0000 -0.0406 3.9255 3.9255 -0.0000 1 C 6.0001 6.0000 -0.0001 4.0206 4.0206 0.0000 2 C 5.9929 6.0000 0.0071 3.8625 3.8625 0.0000 3 C 5.9895 6.0000 0.0105 3.8670 3.8670 -0.0000 4 C 5.9811 6.0000 0.0189 3.8607 3.8607 -0.0000 5 C 6.0030 6.0000 -0.0030 3.8817 3.8817 0.0000 6 C 6.0074 6.0000 -0.0074 3.9940 3.9940 -0.0000 7 C 6.0061 6.0000 -0.0061 3.9014 3.9014 -0.0000 8 H 0.9758 1.0000 0.0242 0.9725 0.9725 -0.0000 9 H 0.9844 1.0000 0.0156 0.9824 0.9824 -0.0000 10 H 1.0077 1.0000 -0.0077 0.9854 0.9854 0.0000 11 H 1.0087 1.0000 -0.0087 0.9934 0.9934 0.0000 12 H 1.0130 1.0000 -0.0130 0.9948 0.9948 -0.0000 13 H 1.0199 1.0000 -0.0199 0.9944 0.9944 -0.0000 14 H 1.0081 1.0000 -0.0081 0.9939 0.9939 -0.0000 15 H 1.0068 1.0000 -0.0068 0.9853 0.9853 -0.0000 16 H 0.9789 1.0000 0.0211 0.9839 0.9839 -0.0000 17 H 0.9758 1.0000 0.0242 0.9747 0.9747 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8759 B( 0-C , 3-C ) : 0.1092 B( 0-C , 8-H ) : 0.9410 B( 0-C , 9-H ) : 0.9494 B( 1-C , 2-C ) : 1.1158 B( 1-C , 10-H ) : 0.9643 B( 2-C , 3-C ) : 1.6643 B( 2-C , 11-H ) : 0.9714 B( 3-C , 4-C ) : 1.1022 B( 3-C , 12-H ) : 0.9753 B( 4-C , 5-C ) : 1.6665 B( 4-C , 7-C ) : 0.1104 B( 4-C , 13-H ) : 0.9832 B( 5-C , 6-C ) : 1.1180 B( 5-C , 14-H ) : 0.9637 B( 6-C , 7-C ) : 1.8550 B( 6-C , 15-H ) : 0.9724 B( 7-C , 16-H ) : 0.9412 B( 7-C , 17-H ) : 0.9432 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.814 sec Sum of individual times .... 1.751 sec ( 96.5%) SCF preparation .... 0.494 sec ( 27.2%) Fock matrix formation .... 1.097 sec ( 60.5%) Startup .... 0.002 sec ( 0.2% of F) Split-RI-J .... 0.350 sec ( 31.9% of F) XC integration .... 0.739 sec ( 67.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.229 sec ( 31.0% of XC) Density eval. .... 0.108 sec ( 14.6% of XC) XC-Functional eval. .... 0.048 sec ( 6.4% of XC) XC-Potential eval. .... 0.145 sec ( 19.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.016 sec ( 0.9%) Total Energy calculation .... 0.010 sec ( 0.5%) Population analysis .... 0.006 sec ( 0.3%) Orbital Transformation .... 0.012 sec ( 0.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.056 sec ( 3.1%) SOSCF solution .... 0.059 sec ( 3.3%) Finished LeanSCF after 1.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.014190532 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.157389185212 ------------------------- -------------------- ************************************************************ * 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 : 0.000314545 0.000027444 -0.000034355 2 C : 0.000240237 -0.000054089 0.000045923 3 C : 0.000144743 0.000045457 -0.000047392 4 C : 0.000022461 -0.000052849 0.000050250 5 C : -0.000018779 0.000073320 -0.000070049 6 C : -0.000149819 -0.000037799 0.000040152 7 C : -0.000248660 0.000047277 -0.000039167 8 C : -0.000302922 -0.000050342 0.000056109 9 H : 0.000060734 -0.000002523 0.000000888 10 H : 0.000069125 0.000009955 -0.000011322 11 H : 0.000063556 -0.000020766 0.000018357 12 H : 0.000028928 0.000029259 -0.000028874 13 H : 0.000010257 -0.000031865 0.000030384 14 H : -0.000008226 0.000037003 -0.000035382 15 H : -0.000030833 -0.000025247 0.000025065 16 H : -0.000063121 0.000020554 -0.000018170 17 H : -0.000072113 -0.000012747 0.000014092 18 H : -0.000060113 -0.000002042 0.000003491 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 ... 0.0006563425 RMS gradient ... 0.0000893169 MAX gradient ... 0.0003145447 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.031150969 -0.004769779 0.005367593 2 C : 0.019037194 -0.008785164 0.007962341 3 C : -0.039710781 -0.000131336 0.001134115 4 C : 0.041616000 -0.011696114 0.010187784 5 C : -0.037704332 0.019863395 -0.018145799 6 C : 0.032060695 -0.005047338 0.004035271 7 C : -0.020287665 0.018068005 -0.016859202 8 C : 0.003548048 -0.005359016 0.005064069 9 H : -0.006189533 0.003820274 -0.003517442 10 H : 0.000820941 -0.010468798 0.010052235 11 H : 0.006376542 0.011828447 -0.011534315 12 H : -0.003486573 -0.004214275 0.004144571 13 H : 0.006392218 0.010678161 -0.010430577 14 H : -0.003079428 -0.017912483 0.017308932 15 H : 0.006970049 0.005082002 -0.005060255 16 H : 0.000999513 -0.012927102 0.012410089 17 H : 0.009129261 0.010742592 -0.010567156 18 H : 0.014658822 0.001228529 -0.001552254 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000267324 0.0000311859 -0.0000211632 Norm of the Cartesian gradient ... 0.1089139567 RMS gradient ... 0.0148213122 MAX gradient ... 0.0416159998 ------- TIMINGS ------- Total SCF gradient time .... 0.459 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.023 sec ( 4.9%) RI-J Coulomb gradient .... 0.131 sec ( 28.5%) XC gradient .... 0.277 sec ( 60.3%) 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 .... -310.157389185 Eh Current gradient norm .... 0.108913957 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 .... 0.980317714 Lowest eigenvalues of augmented Hessian: -0.021169071 0.016137580 0.016190404 0.016992423 0.029251499 Length of the computed step .... 0.201390212 The final length of the internal step .... 0.201390212 Converting the step to Cartesian space: Initial RMS(Int)= 0.0242445325 Transforming coordinates: Iter 0: RMS(Cart)= 0.0869185642 RMS(Int)= 1.5130020487 Iter 5: RMS(Cart)= 0.0000000345 RMS(Int)= 0.0000000259 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0134608715 0.0001000000 NO MAX gradient 0.0563230516 0.0003000000 NO RMS step 0.0242445325 0.0020000000 NO MAX step 0.0687423466 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0364 Max(Angles) 2.68 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) 1.3232 -0.039993 0.0258 1.3490 2. B(C 2,C 1) 1.4509 -0.003891 0.0040 1.4549 3. B(C 3,C 2) 1.3233 -0.056323 0.0364 1.3597 4. B(C 4,C 3) 1.4579 0.003511 -0.0037 1.4543 5. B(C 5,C 4) 1.3295 -0.048993 0.0324 1.3619 6. B(C 6,C 5) 1.4575 -0.000310 0.0003 1.4578 7. B(C 7,C 6) 1.3373 -0.027756 0.0188 1.3562 8. B(H 8,C 0) 1.0898 -0.007950 0.0110 1.1008 9. B(H 9,C 0) 1.0822 -0.014401 0.0195 1.1016 10. B(H 10,C 1) 1.0802 -0.016470 0.0221 1.1023 11. B(H 11,C 2) 1.0944 -0.005895 0.0083 1.1027 12. B(H 12,C 3) 1.0819 -0.014616 0.0197 1.1016 13. B(H 13,C 4) 1.0680 -0.024785 0.0319 1.0999 14. B(H 14,C 5) 1.0939 -0.006443 0.0091 1.1030 15. B(H 15,C 6) 1.0770 -0.017948 0.0238 1.1009 16. B(H 16,C 7) 1.0817 -0.013021 0.0176 1.0993 17. B(H 17,C 7) 1.0810 -0.012694 0.0171 1.0980 18. A(C 1,C 0,H 8) 122.40 0.000621 -0.12 122.28 19. A(H 8,C 0,H 9) 115.12 -0.002341 0.40 115.51 20. A(C 1,C 0,H 9) 122.48 0.001719 -0.28 122.20 21. A(C 2,C 1,H 10) 119.81 0.010576 -1.56 118.25 22. A(C 0,C 1,C 2) 122.78 -0.007868 1.07 123.84 23. A(C 0,C 1,H 10) 117.42 -0.002707 0.49 117.91 24. A(C 1,C 2,C 3) 120.57 -0.014054 1.88 122.45 25. A(C 1,C 2,H 11) 119.60 0.010659 -1.53 118.07 26. A(C 3,C 2,H 11) 119.82 0.003394 -0.35 119.47 27. A(C 2,C 3,H 12) 117.43 -0.001371 0.34 117.76 28. A(C 2,C 3,C 4) 121.72 -0.011724 1.59 123.31 29. A(C 4,C 3,H 12) 120.85 0.013095 -1.93 118.92 30. A(C 3,C 4,C 5) 119.56 -0.017284 2.32 121.88 31. A(C 5,C 4,H 13) 120.22 0.004650 -0.51 119.70 32. A(C 3,C 4,H 13) 120.23 0.012634 -1.81 118.42 33. A(C 4,C 5,C 6) 122.65 -0.008375 1.15 123.80 34. A(C 6,C 5,H 14) 120.80 0.012092 -1.81 118.99 35. A(C 4,C 5,H 14) 116.54 -0.003718 0.66 117.20 36. A(C 5,C 6,C 7) 118.62 -0.019969 2.68 121.30 37. A(C 7,C 6,H 15) 123.07 0.009982 -1.29 121.78 38. A(C 5,C 6,H 15) 118.31 0.009987 -1.39 116.92 39. A(H 16,C 7,H 17) 124.40 0.013258 -2.24 122.16 40. A(C 6,C 7,H 17) 120.46 -0.002254 0.47 120.93 41. A(C 6,C 7,H 16) 115.14 -0.011003 1.76 116.90 42. D(H 10,C 1,C 0,H 9) -179.99 0.000005 -0.00 -180.00 43. D(C 2,C 1,C 0,H 9) 0.01 0.000004 -0.00 0.00 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 0.000000 -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) -180.00 0.000001 -0.00 -180.00 48. D(H 11,C 2,C 1,H 10) -180.00 -0.000000 -0.00 -180.00 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 0.000002 -0.00 -180.00 51. D(H 12,C 3,C 2,C 1) 0.00 0.000002 -0.00 0.00 52. D(C 4,C 3,C 2,H 11) 0.00 0.000001 -0.00 0.00 53. D(C 4,C 3,C 2,C 1) -180.00 0.000001 -0.00 -180.00 54. D(H 13,C 4,C 3,C 2) 0.00 0.000002 -0.00 -0.00 55. D(C 5,C 4,C 3,H 12) 0.00 0.000000 -0.00 0.00 56. D(C 5,C 4,C 3,C 2) -180.00 0.000002 -0.00 -180.00 57. D(H 13,C 4,C 3,H 12) -180.00 0.000000 -0.00 -180.00 58. D(H 14,C 5,C 4,H 13) -180.00 0.000002 -0.00 -180.00 59. D(H 14,C 5,C 4,C 3) 0.00 0.000002 -0.00 -0.00 60. D(C 6,C 5,C 4,H 13) 0.00 0.000001 -0.00 0.00 61. D(C 6,C 5,C 4,C 3) -180.00 0.000001 -0.00 -180.00 62. D(H 15,C 6,C 5,H 14) -180.00 -0.000001 0.00 -180.00 63. D(H 15,C 6,C 5,C 4) 0.00 0.000001 -0.00 0.00 64. D(C 7,C 6,C 5,H 14) 0.00 -0.000002 0.00 0.00 65. D(C 7,C 6,C 5,C 4) -180.00 -0.000000 0.00 -180.00 66. D(H 17,C 7,C 6,H 15) -0.00 -0.000001 0.00 -0.00 67. D(H 17,C 7,C 6,C 5) 180.00 0.000000 -0.00 180.00 68. D(H 16,C 7,C 6,H 15) 180.00 -0.000001 0.00 180.00 69. D(H 16,C 7,C 6,C 5) -0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.410 %) Internal coordinates : 0.000 s ( 1.253 %) B/P matrices and projection : 0.000 s (37.823 %) Hessian update/contruction : 0.000 s ( 9.867 %) Making the step : 0.000 s (29.757 %) Converting the step to Cartesian: 0.000 s ( 3.837 %) Storing new data : 0.000 s ( 1.801 %) Checking convergence : 0.000 s ( 1.253 %) Final printing : 0.000 s (12.999 %) Total time : 0.001 s Time for energy+gradient : 4.644 s Time for complete geometry iter : 5.259 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 4.284732 0.192279 -0.273541 C 3.095383 -0.251193 0.183092 C 1.811226 0.257681 -0.273746 C 0.628299 -0.210320 0.206341 C -0.665376 0.284547 -0.236801 C -1.833054 -0.205621 0.264218 C -3.151489 0.259052 -0.149267 C -4.282682 -0.265548 0.384008 H 5.241961 -0.211506 0.090498 H 4.362770 0.983339 -1.036217 H 3.099761 -1.045780 0.947110 H 1.810202 1.052500 -1.038131 H 0.662189 -1.004374 0.969155 H -0.689474 1.077411 -0.998725 H -1.760780 -0.999800 1.026168 H -3.183834 1.052537 -0.911653 H -4.157108 -1.054214 1.139387 H -5.272726 0.089008 0.068114 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 8.096970 0.363354 -0.516917 1 C 6.0000 0 12.011 5.849425 -0.474686 0.345994 2 C 6.0000 0 12.011 3.422721 0.486946 -0.517305 3 C 6.0000 0 12.011 1.187313 -0.397447 0.389928 4 C 6.0000 0 12.011 -1.257379 0.537716 -0.447490 5 C 6.0000 0 12.011 -3.463970 -0.388567 0.499299 6 C 6.0000 0 12.011 -5.955452 0.489538 -0.282075 7 C 6.0000 0 12.011 -8.093096 -0.501812 0.725670 8 H 1.0000 0 1.008 9.905872 -0.399688 0.171017 9 H 1.0000 0 1.008 8.244441 1.858241 -1.958166 10 H 1.0000 0 1.008 5.857699 -1.976238 1.789779 11 H 1.0000 0 1.008 3.420786 1.988937 -1.961783 12 H 1.0000 0 1.008 1.251356 -1.897992 1.831438 13 H 1.0000 0 1.008 -1.302917 2.036012 -1.887317 14 H 1.0000 0 1.008 -3.327393 -1.889349 1.939177 15 H 1.0000 0 1.008 -6.016575 1.989007 -1.722775 16 H 1.0000 0 1.008 -7.855796 -1.992175 2.153130 17 H 1.0000 0 1.008 -9.964008 0.168202 0.128718 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.348974678852 0.00000000 0.00000000 C 2 1 0 1.454892553646 123.84353634 0.00000000 C 3 2 1 1.359714888391 122.45471856 180.00098800 C 4 3 2 1.454257134947 123.31228729 180.00053913 C 5 4 3 1.361894226863 121.87988349 179.99996432 C 6 5 4 1.457793799458 123.80444808 180.00032046 C 7 6 5 1.356165365943 121.30139229 180.00233289 H 1 2 3 1.100842826776 122.28460880 180.00094581 H 1 2 3 1.101608112263 122.20067098 0.00000000 H 2 1 3 1.102320801799 117.91015209 179.99874880 H 3 2 1 1.102734035033 118.07188941 0.00000000 H 4 3 2 1.101615299975 117.76338400 0.00000000 H 5 4 3 1.099882534167 118.41672186 0.00000000 H 6 5 4 1.102956533649 117.20125715 0.00000000 H 7 6 5 1.100861695740 116.92045525 0.00000000 H 8 7 6 1.099254918892 116.90148395 0.00000000 H 8 7 6 1.098037262953 120.93353136 179.99956622 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.549192704624 0.00000000 0.00000000 C 2 1 0 2.749348480672 123.84353634 0.00000000 C 3 2 1 2.569488759273 122.45471856 180.00098800 C 4 3 2 2.748147713352 123.31228729 180.00053913 C 5 4 3 2.573607112140 121.87988349 179.99996432 C 6 5 4 2.754831040703 123.80444808 180.00032046 C 7 6 5 2.562781133942 121.30139229 180.00233289 H 1 2 3 2.080291459099 122.28460880 180.00094581 H 1 2 3 2.081737639083 122.20067098 0.00000000 H 2 1 3 2.083084427125 117.91015209 179.99874880 H 3 2 1 2.083865324767 118.07188941 0.00000000 H 4 3 2 2.081751221890 117.76338400 0.00000000 H 5 4 3 2.078476769060 118.41672186 0.00000000 H 6 5 4 2.084285786215 117.20125715 0.00000000 H 7 6 5 2.080327116273 116.92045525 0.00000000 H 8 7 6 2.077290748073 116.90148395 0.00000000 H 8 7 6 2.074989711822 120.93353136 179.99956622 ************************************************************ * 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 ... 2588 Total number of primitive shell pairs ... 10865 Primitive shell pairs kept ... 6669 la=0 lb=0: 855 shell pairs la=1 lb=0: 966 shell pairs la=1 lb=1: 291 shell pairs la=2 lb=0: 284 shell pairs la=2 lb=1: 166 shell pairs la=2 lb=2: 26 shell pairs Checking whether 4 symmetric matrices of dimension 162 fit in memory :Max Core in MB = 4096.00 MB in use = 6.83 MB left = 4089.17 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= 296.352923326487 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.021e-03 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 ... 80712 Total number of batches ... 1270 Average number of points per batch ... 63 Average number of grid points per atom ... 4484 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: 9.4 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 -310.1533968955499745 0.00e+00 1.84e-03 1.54e-02 1.59e-02 0.700 0.1 Warning: op=0 Small HOMO/LUMO gap ( 0.092) - skipping pre-diagonalization Will do a full diagonalization 2 -310.1543400656432254 -9.43e-04 1.59e-03 1.25e-02 1.21e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -310.1550131685924612 -6.73e-04 1.13e-03 9.13e-03 8.53e-03 0.700 0.1 4 -310.1554699392931411 -4.57e-04 2.66e-03 2.16e-02 5.98e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -310.1565202668537609 -1.05e-03 8.50e-05 6.59e-04 4.53e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -310.1565222975701204 -2.03e-06 5.90e-05 3.93e-04 9.80e-05 0.1 7 -310.1565223048076518 -7.24e-09 3.84e-05 2.21e-04 1.36e-04 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -310.15652257908283 Eh -8439.78805 eV Components: Nuclear Repulsion : 296.35292332648743 Eh 8064.17302 eV Electronic Energy : -606.50944590557026 Eh -16503.96107 eV One Electron Energy: -1003.10032595399719 Eh -27295.74756 eV Two Electron Energy: 396.59088004842692 Eh 10791.78649 eV Virial components: Potential Energy : -616.69990436227181 Eh -16781.25754 eV Kinetic Energy : 306.54338178318892 Eh 8341.46949 eV Virial Ratio : 2.01178671930503 DFT components: N(Alpha) : 29.000003015061 electrons N(Beta) : 29.000003015061 electrons N(Total) : 58.000006030122 electrons E(X) : -44.603826662515 Eh E(C) : -1.877858806888 Eh E(XC) : -46.481685469403 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.2375e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2052e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.8381e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 4.5277e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3630e-04 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.1843e-04 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013940801 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.170463379695 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000305080 0.000029503 -0.000036106 2 C : 0.000234784 -0.000050733 0.000042837 3 C : 0.000134753 0.000043397 -0.000045154 4 C : 0.000019710 -0.000052791 0.000050273 5 C : -0.000017646 0.000065685 -0.000062726 6 C : -0.000138194 -0.000038604 0.000040627 7 C : -0.000240832 0.000046186 -0.000038318 8 C : -0.000297422 -0.000044274 0.000050128 9 H : 0.000059485 -0.000001757 0.000000181 10 H : 0.000068273 0.000011235 -0.000012535 11 H : 0.000061876 -0.000021221 0.000018839 12 H : 0.000027386 0.000028946 -0.000028533 13 H : 0.000008344 -0.000032608 0.000031149 14 H : -0.000007105 0.000036171 -0.000034607 15 H : -0.000028175 -0.000026409 0.000026112 16 H : -0.000061716 0.000021099 -0.000018729 17 H : -0.000069275 -0.000012726 0.000013998 18 H : -0.000059328 -0.000001099 0.000002563 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 ... 0.0006352484 RMS gradient ... 0.0000864464 MAX gradient ... 0.0003050796 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.010175509 -0.002467668 0.002625185 2 C : 0.004885963 -0.004640901 0.004338798 3 C : -0.011878024 0.005359050 -0.004853458 4 C : 0.012360209 -0.008581161 0.007938716 5 C : -0.012646853 0.009673390 -0.008983147 6 C : 0.008469504 -0.007195838 0.006704977 7 C : -0.007775339 0.009431820 -0.008872963 8 C : -0.005214559 -0.005332641 0.005258667 9 H : 0.000773714 0.001001866 -0.000984662 10 H : 0.001865920 -0.000757518 0.000686031 11 H : 0.003421848 0.001078475 -0.001125238 12 H : -0.001105325 -0.000700501 0.000704373 13 H : 0.003280449 0.001303097 -0.001338465 14 H : -0.001206778 -0.001966471 0.001925012 15 H : 0.003752193 0.000885957 -0.000948152 16 H : 0.001077783 -0.001433698 0.001353179 17 H : 0.007466808 0.001517437 -0.001645668 18 H : 0.002647997 0.002825305 -0.002783185 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000278541 0.0000934719 0.0000309526 Norm of the Cartesian gradient ... 0.0403572268 RMS gradient ... 0.0054919230 MAX gradient ... 0.0126468526 ------- TIMINGS ------- Total SCF gradient time .... 0.549 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.024 sec ( 4.4%) RI-J Coulomb gradient .... 0.114 sec ( 20.8%) XC gradient .... 0.365 sec ( 66.5%) 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 .... -310.170463380 Eh Current gradient norm .... 0.040357227 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 .... 0.994449190 Lowest eigenvalues of augmented Hessian: -0.003285882 0.016137581 0.016190406 0.016992423 0.029251499 Length of the computed step .... 0.105805219 The final length of the internal step .... 0.105805219 Converting the step to Cartesian space: Initial RMS(Int)= 0.0127374515 Transforming coordinates: Iter 0: RMS(Cart)= 0.0450195219 RMS(Int)= 2.1394562556 Iter 5: RMS(Cart)= 0.0000000134 RMS(Int)= 0.0000000125 done Storing new coordinates .... done The predicted energy change is .... -0.001661333 Previously predicted energy change .... -0.011013823 Actually observed energy change .... -0.013074194 Ratio of predicted to observed change .... 1.187071411 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0130741945 0.0000050000 NO RMS gradient 0.0038712900 0.0001000000 NO MAX gradient 0.0115051689 0.0003000000 NO RMS step 0.0127374515 0.0020000000 NO MAX step 0.0374532379 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0123 Max(Angles) 2.15 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) 1.3490 -0.008164 0.0087 1.3577 2. B(C 2,C 1) 1.4549 0.004447 -0.0060 1.4489 3. B(C 3,C 2) 1.3597 -0.011505 0.0123 1.3720 4. B(C 4,C 3) 1.4543 0.008349 -0.0122 1.4420 5. B(C 5,C 4) 1.3619 -0.009535 0.0105 1.3724 6. B(C 6,C 5) 1.4578 0.005759 -0.0083 1.4495 7. B(C 7,C 6) 1.3562 -0.003380 0.0043 1.3604 8. B(H 8,C 0) 1.1008 -0.000020 0.0006 1.1014 9. B(H 9,C 0) 1.1016 -0.000888 0.0026 1.1042 10. B(H 10,C 1) 1.1023 -0.001543 0.0040 1.1063 11. B(H 11,C 2) 1.1027 -0.000993 0.0024 1.1051 12. B(H 12,C 3) 1.1016 -0.001765 0.0043 1.1059 13. B(H 13,C 4) 1.0999 -0.002724 0.0065 1.1064 14. B(H 14,C 5) 1.1030 -0.001047 0.0025 1.1055 15. B(H 15,C 6) 1.1009 -0.002001 0.0049 1.1058 16. B(H 16,C 7) 1.0993 -0.001368 0.0034 1.1027 17. B(H 17,C 7) 1.0980 -0.000674 0.0021 1.1001 18. A(C 1,C 0,H 8) 122.28 0.000880 -0.23 122.06 19. A(H 8,C 0,H 9) 115.51 -0.002453 0.60 116.12 20. A(C 1,C 0,H 9) 122.20 0.001573 -0.38 121.82 21. A(C 2,C 1,H 10) 118.25 0.005139 -1.15 117.10 22. A(C 0,C 1,C 2) 123.84 -0.003136 0.65 124.50 23. A(C 0,C 1,H 10) 117.91 -0.002003 0.49 118.40 24. A(C 1,C 2,C 3) 122.45 -0.006020 1.22 123.67 25. A(C 1,C 2,H 11) 118.07 0.004162 -0.91 117.16 26. A(C 3,C 2,H 11) 119.47 0.001857 -0.31 119.16 27. A(C 2,C 3,H 12) 117.76 -0.001114 0.33 118.09 28. A(C 2,C 3,C 4) 123.31 -0.004718 0.98 124.29 29. A(C 4,C 3,H 12) 118.92 0.005832 -1.30 117.62 30. A(C 3,C 4,C 5) 121.88 -0.008135 1.64 123.52 31. A(C 5,C 4,H 13) 119.70 0.002751 -0.48 119.22 32. A(C 3,C 4,H 13) 118.42 0.005384 -1.16 117.26 33. A(C 4,C 5,C 6) 123.80 -0.002905 0.62 124.43 34. A(C 6,C 5,H 14) 118.99 0.005443 -1.24 117.75 35. A(C 4,C 5,H 14) 117.20 -0.002538 0.62 117.82 36. A(C 5,C 6,C 7) 121.30 -0.009837 1.97 123.28 37. A(C 7,C 6,H 15) 121.78 0.005980 -1.18 120.60 38. A(C 5,C 6,H 15) 116.92 0.003858 -0.80 116.12 39. A(H 16,C 7,H 17) 122.16 0.008580 -2.15 120.02 40. A(C 6,C 7,H 17) 120.93 -0.001218 0.41 121.34 41. A(C 6,C 7,H 16) 116.90 -0.007362 1.74 118.64 42. D(H 10,C 1,C 0,H 9) -180.00 0.000003 -0.00 -180.00 43. D(C 2,C 1,C 0,H 9) 0.00 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 -0.00 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 0.000001 -0.00 -180.00 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 0.000001 -0.00 -0.00 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) 0.00 0.000001 -0.00 -0.00 52. D(C 4,C 3,C 2,H 11) 0.00 0.000001 -0.00 -0.00 53. D(C 4,C 3,C 2,C 1) -180.00 0.000001 -0.00 -180.00 54. D(H 13,C 4,C 3,C 2) -0.00 0.000001 -0.00 -0.00 55. D(C 5,C 4,C 3,H 12) 0.00 0.000002 -0.01 -0.01 56. D(C 5,C 4,C 3,C 2) 180.00 0.000002 -0.01 179.99 57. D(H 13,C 4,C 3,H 12) -180.00 0.000001 -0.00 -180.00 58. D(H 14,C 5,C 4,H 13) 180.00 0.000002 -0.00 180.00 59. D(H 14,C 5,C 4,C 3) -0.00 0.000002 -0.00 -0.00 60. D(C 6,C 5,C 4,H 13) 0.00 0.000002 -0.00 -0.00 61. D(C 6,C 5,C 4,C 3) -180.00 0.000001 -0.00 -180.00 62. D(H 15,C 6,C 5,H 14) -180.00 0.000002 -0.01 -180.00 63. D(H 15,C 6,C 5,C 4) 0.00 0.000002 -0.01 -0.01 64. D(C 7,C 6,C 5,H 14) 0.00 0.000002 -0.01 -0.00 65. D(C 7,C 6,C 5,C 4) -180.00 0.000002 -0.01 -180.01 66. D(H 17,C 7,C 6,H 15) -0.00 -0.000000 0.00 -0.00 67. D(H 17,C 7,C 6,C 5) 180.00 -0.000000 0.00 180.00 68. D(H 16,C 7,C 6,H 15) 180.00 0.000003 -0.01 179.99 69. D(H 16,C 7,C 6,C 5) 0.00 0.000003 -0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.452 %) Internal coordinates : 0.000 s ( 0.479 %) B/P matrices and projection : 0.003 s (69.848 %) Hessian update/contruction : 0.000 s ( 7.099 %) Making the step : 0.000 s (12.231 %) Converting the step to Cartesian: 0.000 s ( 1.489 %) Storing new data : 0.000 s ( 0.744 %) Checking convergence : 0.000 s ( 0.718 %) Final printing : 0.000 s ( 6.940 %) Total time : 0.004 s Time for energy+gradient : 4.228 s Time for complete geometry iter : 4.749 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 4.314366 0.212123 -0.293502 C 3.121616 -0.239930 0.171657 C 1.830712 0.250229 -0.267068 C 0.634896 -0.219139 0.214794 C -0.656855 0.258859 -0.212176 C -1.843877 -0.222374 0.280703 C -3.152362 0.243390 -0.134055 C -4.315072 -0.250830 0.370509 H 5.273565 -0.189987 0.068935 H 4.378007 1.005784 -1.058617 H 3.123845 -1.037258 0.938582 H 1.827221 1.046696 -1.033141 H 0.659068 -1.016298 0.980959 H -0.673986 1.056402 -0.978784 H -1.799709 -1.019118 1.045747 H -3.165113 1.040576 -0.900230 H -4.264681 -1.045574 1.133259 H -5.291642 0.126451 0.032440 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 8.152970 0.400855 -0.554639 1 C 6.0000 0 12.011 5.899000 -0.453402 0.324385 2 C 6.0000 0 12.011 3.459543 0.472864 -0.504685 3 C 6.0000 0 12.011 1.199780 -0.414114 0.405902 4 C 6.0000 0 12.011 -1.241276 0.489172 -0.400955 5 C 6.0000 0 12.011 -3.484422 -0.420227 0.530451 6 C 6.0000 0 12.011 -5.957100 0.459940 -0.253328 7 C 6.0000 0 12.011 -8.154304 -0.474000 0.700160 8 H 1.0000 0 1.008 9.965594 -0.359024 0.130268 9 H 1.0000 0 1.008 8.273233 1.900656 -2.000497 10 H 1.0000 0 1.008 5.903211 -1.960134 1.773663 11 H 1.0000 0 1.008 3.452947 1.977968 -1.952353 12 H 1.0000 0 1.008 1.245459 -1.920525 1.853744 13 H 1.0000 0 1.008 -1.273649 1.996311 -1.849633 14 H 1.0000 0 1.008 -3.400957 -1.925854 1.976175 15 H 1.0000 0 1.008 -5.981197 1.966403 -1.701188 16 H 1.0000 0 1.008 -8.059079 -1.975848 2.141549 17 H 1.0000 0 1.008 -9.999754 0.238958 0.061302 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.357710374552 0.00000000 0.00000000 C 2 1 0 1.448851339003 124.49580620 0.00000000 C 3 2 1 1.372032252335 123.67418394 179.99884664 C 4 3 2 1.442014477920 124.28832437 179.99877792 C 5 4 3 1.372419777792 123.51920874 179.99378957 C 6 5 4 1.449514895723 124.42516273 179.99922704 C 7 6 5 1.360416557300 123.27513969 179.99319094 H 1 2 3 1.101415879384 122.05760561 180.00064952 H 1 2 3 1.104240911590 121.82484035 0.00000000 H 2 1 3 1.106305280784 118.40484643 179.99904974 H 3 2 1 1.105097035688 117.16491538 0.00000000 H 4 3 2 1.105917930629 118.08924878 0.00000000 H 5 4 3 1.106370959612 117.25723727 0.00000000 H 6 5 4 1.105460933192 117.82065237 0.00000000 H 7 6 5 1.105753782117 116.12490157 0.00000000 H 8 7 6 1.102698767412 118.64108953 0.00000000 H 8 7 6 1.100145326465 121.33983834 179.99990950 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.565700777088 0.00000000 0.00000000 C 2 1 0 2.737932239481 124.49580620 0.00000000 C 3 2 1 2.592765203820 123.67418394 179.99884664 C 4 3 2 2.725012444418 124.28832437 179.99877792 C 5 4 3 2.593497520805 123.51920874 179.99378957 C 6 5 4 2.739186179955 124.42516273 179.99922704 C 7 6 5 2.570814721348 123.27513969 179.99319094 H 1 2 3 2.081374371587 122.05760561 180.00064952 H 1 2 3 2.086712908777 121.82484035 0.00000000 H 2 1 3 2.090614001193 118.40484643 179.99904974 H 3 2 1 2.088330748858 117.16491538 0.00000000 H 4 3 2 2.089882015482 118.08924878 0.00000000 H 5 4 3 2.090738116190 117.25723727 0.00000000 H 6 5 4 2.089018415483 117.82065237 0.00000000 H 7 6 5 2.089571819749 116.12490157 0.00000000 H 8 7 6 2.083798678622 118.64108953 0.00000000 H 8 7 6 2.078973374531 121.33983834 179.99990950 ************************************************************ * 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 ... 2576 Total number of primitive shell pairs ... 10865 Primitive shell pairs kept ... 6649 la=0 lb=0: 849 shell pairs la=1 lb=0: 962 shell pairs la=1 lb=1: 289 shell pairs la=2 lb=0: 284 shell pairs la=2 lb=1: 166 shell pairs la=2 lb=2: 26 shell pairs Checking whether 4 symmetric matrices of dimension 162 fit in memory :Max Core in MB = 4096.00 MB in use = 6.82 MB left = 4089.18 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= 295.239957083198 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.041e-03 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 ... 80726 Total number of batches ... 1271 Average number of points per batch ... 63 Average number of grid points per atom ... 4485 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 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: 9.4 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 -310.1575207320018990 0.00e+00 6.53e-04 5.06e-03 1.27e-02 0.700 0.1 Warning: op=0 Small HOMO/LUMO gap ( 0.088) - skipping pre-diagonalization Will do a full diagonalization 2 -310.1578510315929407 -3.30e-04 6.07e-04 4.72e-03 9.72e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -310.1581000946489439 -2.49e-04 4.38e-04 3.34e-03 6.85e-03 0.700 0.1 4 -310.1582727813306519 -1.73e-04 1.04e-03 7.84e-03 4.81e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -310.1586743853963526 -4.02e-04 2.74e-05 1.67e-04 1.03e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -310.1586746764726286 -2.91e-07 3.07e-05 1.63e-04 7.68e-05 0.1 7 -310.1586747493947769 -7.29e-08 2.19e-05 1.20e-04 5.93e-05 0.1 8 -310.1586747532817299 -3.89e-09 1.75e-05 9.52e-05 7.06e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -310.15867480085103 Eh -8439.84661 eV Components: Nuclear Repulsion : 295.23995708319774 Eh 8033.88767 eV Electronic Energy : -605.39863188404865 Eh -16473.73428 eV One Electron Energy: -1000.85686343438374 Eh -27234.69984 eV Two Electron Energy: 395.45823155033503 Eh 10760.96556 eV Virial components: Potential Energy : -616.59801314103458 Eh -16778.48494 eV Kinetic Energy : 306.43933834018355 Eh 8338.63832 eV Virial Ratio : 2.01213726827898 DFT components: N(Alpha) : 29.000014234179 electrons N(Beta) : 29.000014234179 electrons N(Total) : 58.000028468358 electrons E(X) : -44.580959919737 Eh E(C) : -1.876378883473 Eh E(XC) : -46.457338803210 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.8870e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.5199e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7460e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0297e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.0647e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3235e-04 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: 9.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013869110 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.172543911051 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000301329 0.000031619 -0.000038070 2 C : 0.000234623 -0.000048291 0.000040497 3 C : 0.000131073 0.000042106 -0.000043824 4 C : 0.000020055 -0.000053389 0.000050860 5 C : -0.000019072 0.000060250 -0.000057440 6 C : -0.000132990 -0.000039536 0.000041406 7 C : -0.000237956 0.000045765 -0.000037973 8 C : -0.000297330 -0.000039491 0.000045490 9 H : 0.000059112 -0.000001233 -0.000000316 10 H : 0.000067867 0.000011774 -0.000013050 11 H : 0.000061541 -0.000020828 0.000018474 12 H : 0.000027330 0.000028330 -0.000027946 13 H : 0.000007409 -0.000032769 0.000031337 14 H : -0.000006726 0.000034685 -0.000033183 15 H : -0.000027597 -0.000026997 0.000026664 16 H : -0.000061415 0.000020696 -0.000018342 17 H : -0.000068200 -0.000012427 0.000013672 18 H : -0.000059052 -0.000000262 0.000001744 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 ... 0.0006280257 RMS gradient ... 0.0000854635 MAX gradient ... 0.0003013291 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001656786 -0.000743349 0.000755206 2 C : -0.000745569 -0.001899060 0.001845737 3 C : -0.001270115 0.003389026 -0.003228274 4 C : 0.000241296 -0.003662300 0.003516637 5 C : -0.001284378 0.003432580 -0.003267368 6 C : -0.000497280 -0.003628548 0.003503831 7 C : -0.001517753 0.003511723 -0.003336033 8 C : -0.006332516 -0.003119725 0.003164874 9 H : 0.001158760 0.000521611 -0.000533016 10 H : 0.001436088 0.000599445 -0.000611403 11 H : 0.001320958 -0.000530286 0.000473961 12 H : 0.000207644 0.000010090 -0.000013169 13 H : 0.000981349 -0.000302129 0.000262780 14 H : 0.000252797 0.000571915 -0.000554534 15 H : 0.001382131 -0.000027256 -0.000012949 16 H : 0.001366170 0.000394932 -0.000413582 17 H : 0.004318523 -0.000263024 0.000139403 18 H : 0.000638681 0.001744355 -0.001692097 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000393431 0.0001404621 0.0000769393 Norm of the Cartesian gradient ... 0.0153027821 RMS gradient ... 0.0020824449 MAX gradient ... 0.0063325162 ------- TIMINGS ------- Total SCF gradient time .... 0.570 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.029 sec ( 5.0%) RI-J Coulomb gradient .... 0.132 sec ( 23.2%) XC gradient .... 0.369 sec ( 64.8%) 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 .... -310.172543911 Eh Current gradient norm .... 0.015302782 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 .... 0.998430737 Lowest eigenvalues of augmented Hessian: -0.000609811 0.016137584 0.016190407 0.016992424 0.029251499 Length of the computed step .... 0.056088587 The final length of the internal step .... 0.056088587 Converting the step to Cartesian space: Initial RMS(Int)= 0.0067522724 Transforming coordinates: Iter 0: RMS(Cart)= 0.0241441076 RMS(Int)= 0.7564324245 done Storing new coordinates .... done The predicted energy change is .... -0.000305865 Previously predicted energy change .... -0.001661333 Actually observed energy change .... -0.002080531 Ratio of predicted to observed change .... 1.252326218 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0020805314 0.0000050000 NO RMS gradient 0.0014226529 0.0001000000 NO MAX gradient 0.0046877966 0.0003000000 NO RMS step 0.0067522724 0.0020000000 NO MAX step 0.0260494776 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0062 Max(Angles) 1.49 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) 1.3577 0.001081 0.0011 1.3588 2. B(C 2,C 1) 1.4489 0.002631 -0.0044 1.4445 3. B(C 3,C 2) 1.3720 0.001310 0.0018 1.3738 4. B(C 4,C 3) 1.4420 0.003102 -0.0062 1.4358 5. B(C 5,C 4) 1.3724 0.001524 0.0012 1.3736 6. B(C 6,C 5) 1.4495 0.002722 -0.0050 1.4445 7. B(C 7,C 6) 1.3604 0.002366 -0.0010 1.3594 8. B(H 8,C 0) 1.1014 0.000644 -0.0008 1.1006 9. B(H 9,C 0) 1.1042 0.000936 -0.0007 1.1035 10. B(H 10,C 1) 1.1063 0.000715 -0.0000 1.1063 11. B(H 11,C 2) 1.1051 0.000015 0.0006 1.1057 12. B(H 12,C 3) 1.1059 0.000422 0.0005 1.1064 13. B(H 13,C 4) 1.1064 0.000793 0.0006 1.1069 14. B(H 14,C 5) 1.1055 0.000065 0.0005 1.1060 15. B(H 15,C 6) 1.1058 0.000557 0.0005 1.1062 16. B(H 16,C 7) 1.1027 0.000482 0.0002 1.1029 17. B(H 17,C 7) 1.1001 0.000552 -0.0001 1.1000 18. A(C 1,C 0,H 8) 122.06 0.000725 -0.22 121.84 19. A(H 8,C 0,H 9) 116.12 -0.001808 0.53 116.65 20. A(C 1,C 0,H 9) 121.82 0.001083 -0.31 121.51 21. A(C 2,C 1,H 10) 117.10 0.001739 -0.57 116.52 22. A(C 0,C 1,C 2) 124.50 -0.000720 0.26 124.76 23. A(C 0,C 1,H 10) 118.40 -0.001019 0.31 118.72 24. A(C 1,C 2,C 3) 123.67 -0.001847 0.57 124.25 25. A(C 1,C 2,H 11) 117.16 0.000706 -0.30 116.86 26. A(C 3,C 2,H 11) 119.16 0.001141 -0.27 118.89 27. A(C 2,C 3,H 12) 118.09 -0.000455 0.17 118.26 28. A(C 2,C 3,C 4) 124.29 -0.001121 0.40 124.69 29. A(C 4,C 3,H 12) 117.62 0.001576 -0.57 117.05 30. A(C 3,C 4,C 5) 123.52 -0.002908 0.84 124.36 31. A(C 5,C 4,H 13) 119.22 0.001732 -0.41 118.82 32. A(C 3,C 4,H 13) 117.26 0.001176 -0.44 116.82 33. A(C 4,C 5,C 6) 124.43 -0.000195 0.16 124.59 34. A(C 6,C 5,H 14) 117.75 0.001539 -0.56 117.19 35. A(C 4,C 5,H 14) 117.82 -0.001344 0.40 118.22 36. A(C 5,C 6,C 7) 123.28 -0.003753 1.06 124.33 37. A(C 7,C 6,H 15) 120.60 0.003312 -0.85 119.75 38. A(C 5,C 6,H 15) 116.12 0.000442 -0.20 115.92 39. A(H 16,C 7,H 17) 120.02 0.004688 -1.49 118.53 40. A(C 6,C 7,H 17) 121.34 -0.000413 0.23 121.57 41. A(C 6,C 7,H 16) 118.64 -0.004275 1.26 119.90 42. D(H 10,C 1,C 0,H 9) 180.00 0.000000 -0.00 180.00 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) -0.00 -0.000000 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) 180.00 -0.000001 0.00 180.00 48. D(H 11,C 2,C 1,H 10) -180.00 -0.000000 0.00 -180.00 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 -0.000001 0.00 180.00 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 -0.000000 0.00 -0.00 53. D(C 4,C 3,C 2,C 1) 180.00 -0.000000 0.00 180.00 54. D(H 13,C 4,C 3,C 2) -0.00 -0.000000 0.00 -0.00 55. D(C 5,C 4,C 3,H 12) -0.01 -0.000000 0.00 -0.00 56. D(C 5,C 4,C 3,C 2) 179.99 -0.000000 0.00 180.00 57. D(H 13,C 4,C 3,H 12) 180.00 -0.000000 0.00 180.00 58. D(H 14,C 5,C 4,H 13) 180.00 -0.000001 0.00 180.00 59. D(H 14,C 5,C 4,C 3) -0.00 -0.000001 0.00 -0.00 60. D(C 6,C 5,C 4,H 13) -0.00 -0.000000 0.00 -0.00 61. D(C 6,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00 62. D(H 15,C 6,C 5,H 14) 180.00 0.000001 -0.00 179.99 63. D(H 15,C 6,C 5,C 4) -0.01 0.000000 -0.00 -0.01 64. D(C 7,C 6,C 5,H 14) -0.00 0.000000 -0.00 -0.01 65. D(C 7,C 6,C 5,C 4) 179.99 -0.000000 -0.00 179.99 66. D(H 17,C 7,C 6,H 15) -0.00 0.000000 -0.00 -0.00 67. D(H 17,C 7,C 6,C 5) 180.00 0.000001 -0.00 180.00 68. D(H 16,C 7,C 6,H 15) 179.99 -0.000002 0.00 180.00 69. D(H 16,C 7,C 6,C 5) -0.00 -0.000002 0.00 -0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.957 %) Internal coordinates : 0.000 s ( 0.656 %) B/P matrices and projection : 0.003 s (72.155 %) Hessian update/contruction : 0.000 s ( 6.482 %) Making the step : 0.000 s (13.293 %) Converting the step to Cartesian: 0.000 s ( 0.985 %) Storing new data : 0.000 s ( 0.520 %) Checking convergence : 0.000 s ( 0.520 %) Final printing : 0.000 s ( 4.431 %) Total time : 0.004 s Time for energy+gradient : 4.074 s Time for complete geometry iter : 4.714 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 4.320742 0.223942 -0.304987 C 3.131095 -0.233942 0.165636 C 1.837038 0.244724 -0.261958 C 0.640283 -0.226027 0.221247 C -0.650874 0.242689 -0.196815 C -1.843599 -0.232986 0.290895 C -3.145069 0.234898 -0.126088 C -4.322486 -0.239822 0.360105 H 5.280595 -0.176178 0.055527 H 4.371390 1.017731 -1.069867 H 3.134244 -1.031275 0.932499 H 1.827377 1.041664 -1.028317 H 0.662181 -1.023526 0.987802 H -0.668256 1.040628 -0.963821 H -1.814663 -1.030245 1.056881 H -3.149444 1.032364 -0.892724 H -4.321129 -1.034859 1.124449 H -5.289427 0.150222 0.009546 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 8.165020 0.423189 -0.576341 1 C 6.0000 0 12.011 5.916912 -0.442087 0.313007 2 C 6.0000 0 12.011 3.471499 0.462461 -0.495028 3 C 6.0000 0 12.011 1.209960 -0.427130 0.418095 4 C 6.0000 0 12.011 -1.229974 0.458615 -0.371926 5 C 6.0000 0 12.011 -3.483898 -0.440280 0.549712 6 C 6.0000 0 12.011 -5.943319 0.443893 -0.238271 7 C 6.0000 0 12.011 -8.168315 -0.453198 0.680500 8 H 1.0000 0 1.008 9.978878 -0.332928 0.104930 9 H 1.0000 0 1.008 8.260729 1.923233 -2.021756 10 H 1.0000 0 1.008 5.922863 -1.948828 1.762168 11 H 1.0000 0 1.008 3.453242 1.968460 -1.943237 12 H 1.0000 0 1.008 1.251341 -1.934183 1.866674 13 H 1.0000 0 1.008 -1.262822 1.966501 -1.821357 14 H 1.0000 0 1.008 -3.429217 -1.946882 1.997216 15 H 1.0000 0 1.008 -5.951586 1.950885 -1.687003 16 H 1.0000 0 1.008 -8.165751 -1.955601 2.124901 17 H 1.0000 0 1.008 -9.995568 0.283878 0.018039 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.358824701165 0.00000000 0.00000000 C 2 1 0 1.444486177583 124.75960864 0.00000000 C 3 2 1 1.373795906068 124.24561323 180.00090271 C 4 3 2 1.435812525457 124.68693520 179.99877688 C 5 4 3 1.373579225393 124.36191830 179.99532595 C 6 5 4 1.444511451726 124.58880734 179.99940872 C 7 6 5 1.359431557713 124.33252195 179.99225824 H 1 2 3 1.100628344981 121.84133761 180.00030842 H 1 2 3 1.103498152532 121.50986813 0.00000000 H 2 1 3 1.106267813563 118.71561034 179.99958849 H 3 2 1 1.105673194823 116.86236639 0.00000000 H 4 3 2 1.106385926493 118.25848057 0.00000000 H 5 4 3 1.106935986456 116.82028395 0.00000000 H 6 5 4 1.105981557847 118.21820311 0.00000000 H 7 6 5 1.106210409078 115.92029202 0.00000000 H 8 7 6 1.102863476153 119.90330641 0.00000000 H 8 7 6 1.099999994872 121.57014665 179.99853931 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.567806549209 0.00000000 0.00000000 C 2 1 0 2.729683279866 124.75960864 0.00000000 C 3 2 1 2.596098026371 124.24561323 180.00090271 C 4 3 2 2.713292452768 124.68693520 179.99877688 C 5 4 3 2.595688559237 124.36191830 179.99532595 C 6 5 4 2.729731041076 124.58880734 179.99940872 C 7 6 5 2.568953341888 124.33252195 179.99225824 H 1 2 3 2.079886147244 121.84133761 180.00030842 H 1 2 3 2.085309297573 121.50986813 0.00000000 H 2 1 3 2.090543198405 118.71561034 179.99958849 H 3 2 1 2.089419531833 116.86236639 0.00000000 H 4 3 2 2.090766399496 118.25848057 0.00000000 H 5 4 3 2.091805862184 116.82028395 0.00000000 H 6 5 4 2.090002253498 118.21820311 0.00000000 H 7 6 5 2.090434719651 115.92029202 0.00000000 H 8 7 6 2.084109933034 119.90330641 0.00000000 H 8 7 6 2.078698737622 121.57014665 179.99853931 ************************************************************ * 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 ... 2576 Total number of primitive shell pairs ... 10865 Primitive shell pairs kept ... 6653 la=0 lb=0: 849 shell pairs la=1 lb=0: 962 shell pairs la=1 lb=1: 289 shell pairs la=2 lb=0: 284 shell pairs la=2 lb=1: 166 shell pairs la=2 lb=2: 26 shell pairs Checking whether 4 symmetric matrices of dimension 162 fit in memory :Max Core in MB = 4096.00 MB in use = 6.82 MB left = 4089.18 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= 295.213765965664 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.032e-03 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 ... 80729 Total number of batches ... 1269 Average number of points per batch ... 63 Average number of grid points per atom ... 4485 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 9.4 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 -310.1587027141539465 0.00e+00 2.91e-04 3.19e-03 7.77e-03 0.700 0.1 Warning: op=0 Small HOMO/LUMO gap ( 0.087) - skipping pre-diagonalization Will do a full diagonalization 2 -310.1588067897326937 -1.04e-04 2.79e-04 2.99e-03 5.94e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -310.1588848277497164 -7.80e-05 2.02e-04 2.13e-03 4.19e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -310.1589392381266634 -5.44e-05 4.76e-04 4.98e-03 2.94e-03 0.1 *** Restarting incremental Fock matrix formation *** 5 -310.1590664693458166 -1.27e-04 2.83e-05 1.33e-04 6.18e-05 0.1 6 -310.1590664179468604 5.14e-08 1.86e-05 1.11e-04 8.09e-05 0.1 7 -310.1590665207684197 -1.03e-07 1.51e-05 8.97e-05 3.37e-05 0.1 8 -310.1590665138095346 6.96e-09 8.76e-06 5.36e-05 2.39e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -310.15906654212517 Eh -8439.85727 eV Components: Nuclear Repulsion : 295.21376596566370 Eh 8033.17497 eV Electronic Energy : -605.37283250778887 Eh -16473.03225 eV One Electron Energy: -1000.78783118356330 Eh -27232.82138 eV Two Electron Energy: 395.41499867577443 Eh 10759.78913 eV Virial components: Potential Energy : -616.61377122692329 Eh -16778.91374 eV Kinetic Energy : 306.45470468479817 Eh 8339.05646 eV Virial Ratio : 2.01208779568627 DFT components: N(Alpha) : 29.000021826009 electrons N(Beta) : 29.000021826009 electrons N(Total) : 58.000043652018 electrons E(X) : -44.584878511231 Eh E(C) : -1.876592008976 Eh E(XC) : -46.461470520207 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.9589e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.3641e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.7626e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9394e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3932e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.4939e-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: 9.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013857034 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.172923576557 ------------------------- -------------------- ************************************************************ * 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 : 0.000300144 0.000033202 -0.000039556 2 C : 0.000235298 -0.000046885 0.000039125 3 C : 0.000130282 0.000041458 -0.000043184 4 C : 0.000020571 -0.000054229 0.000051649 5 C : -0.000020222 0.000057131 -0.000054418 6 C : -0.000131154 -0.000040367 0.000042161 7 C : -0.000236730 0.000045738 -0.000037977 8 C : -0.000298491 -0.000036500 0.000042647 9 H : 0.000059037 -0.000000910 -0.000000623 10 H : 0.000067716 0.000012034 -0.000013294 11 H : 0.000061529 -0.000020446 0.000018106 12 H : 0.000027460 0.000027948 -0.000027582 13 H : 0.000007070 -0.000032921 0.000031490 14 H : -0.000006751 0.000033734 -0.000032270 15 H : -0.000027465 -0.000027402 0.000027052 16 H : -0.000061450 0.000020348 -0.000018006 17 H : -0.000067842 -0.000012221 0.000013464 18 H : -0.000059004 0.000000287 0.000001216 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 ... 0.0006262910 RMS gradient ... 0.0000852274 MAX gradient ... 0.0003001438 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000459434 -0.000091590 0.000076248 2 C : -0.001926564 -0.000195556 0.000235671 3 C : 0.001858145 0.001079039 -0.001084783 4 C : -0.002914064 -0.000636180 0.000685190 5 C : 0.002068386 0.000242023 -0.000283553 6 C : -0.002565770 -0.000783631 0.000819705 7 C : 0.000492498 0.000289220 -0.000289015 8 C : -0.004007325 -0.001220664 0.001277143 9 H : 0.000573582 0.000324408 -0.000328398 10 H : 0.000787453 0.000355298 -0.000360782 11 H : 0.000303134 -0.000386111 0.000360427 12 H : 0.000532915 0.000060090 -0.000069237 13 H : 0.000016408 -0.000305719 0.000290720 14 H : 0.000628211 0.000572507 -0.000564107 15 H : 0.000286255 -0.000123331 0.000107949 16 H : 0.001080916 0.000367148 -0.000377326 17 H : 0.002059055 -0.000281338 0.000214768 18 H : 0.000267332 0.000734386 -0.000710623 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000468935 0.0001532771 0.0000881825 Norm of the Cartesian gradient ... 0.0078359548 RMS gradient ... 0.0010663384 MAX gradient ... 0.0040073247 ------- TIMINGS ------- Total SCF gradient time .... 0.391 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.015 sec ( 3.9%) RI-J Coulomb gradient .... 0.104 sec ( 26.7%) XC gradient .... 0.234 sec ( 59.9%) 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 .... -310.172923577 Eh Current gradient norm .... 0.007835955 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 .... 0.999655118 Lowest eigenvalues of augmented Hessian: -0.000131064 0.016137580 0.016190411 0.016992420 0.029251499 Length of the computed step .... 0.026270138 The final length of the internal step .... 0.026270138 Converting the step to Cartesian space: Initial RMS(Int)= 0.0031625529 Transforming coordinates: Iter 0: RMS(Cart)= 0.0114717152 RMS(Int)= 0.7564074204 done Storing new coordinates .... done The predicted energy change is .... -0.000065577 Previously predicted energy change .... -0.000305865 Actually observed energy change .... -0.000379666 Ratio of predicted to observed change .... 1.241285074 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003796655 0.0000050000 NO RMS gradient 0.0008048675 0.0001000000 NO MAX gradient 0.0030544760 0.0003000000 NO RMS step 0.0031625529 0.0020000000 NO MAX step 0.0141174294 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0016 Max(Angles) 0.81 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) 1.3588 0.002002 -0.0010 1.3578 2. B(C 2,C 1) 1.4445 0.000173 -0.0010 1.4435 3. B(C 3,C 2) 1.3738 0.003054 -0.0016 1.3722 4. B(C 4,C 3) 1.4358 -0.000397 -0.0007 1.4351 5. B(C 5,C 4) 1.3736 0.002791 -0.0016 1.3720 6. B(C 6,C 5) 1.4445 0.000032 -0.0010 1.4436 7. B(C 7,C 6) 1.3594 0.002001 -0.0016 1.3578 8. B(H 8,C 0) 1.1006 0.000276 -0.0005 1.1002 9. B(H 9,C 0) 1.1035 0.000540 -0.0008 1.1027 10. B(H 10,C 1) 1.1063 0.000530 -0.0006 1.1057 11. B(H 11,C 2) 1.1057 0.000086 0.0001 1.1058 12. B(H 12,C 3) 1.1064 0.000422 -0.0003 1.1061 13. B(H 13,C 4) 1.1069 0.000794 -0.0007 1.1062 14. B(H 14,C 5) 1.1060 0.000170 -0.0001 1.1059 15. B(H 15,C 6) 1.1062 0.000523 -0.0004 1.1058 16. B(H 16,C 7) 1.1029 0.000352 -0.0003 1.1026 17. B(H 17,C 7) 1.1000 0.000253 -0.0002 1.0998 18. A(C 1,C 0,H 8) 121.84 0.000413 -0.14 121.70 19. A(H 8,C 0,H 9) 116.65 -0.001003 0.34 116.98 20. A(C 1,C 0,H 9) 121.51 0.000590 -0.20 121.31 21. A(C 2,C 1,H 10) 116.52 0.000239 -0.19 116.34 22. A(C 0,C 1,C 2) 124.76 0.000151 0.04 124.80 23. A(C 0,C 1,H 10) 118.72 -0.000390 0.14 118.86 24. A(C 1,C 2,C 3) 124.25 -0.000142 0.16 124.41 25. A(C 1,C 2,H 11) 116.86 -0.000487 0.02 116.88 26. A(C 3,C 2,H 11) 118.89 0.000630 -0.18 118.71 27. A(C 2,C 3,H 12) 118.26 -0.000136 0.06 118.32 28. A(C 2,C 3,C 4) 124.69 0.000256 0.06 124.74 29. A(C 4,C 3,H 12) 117.05 -0.000120 -0.12 116.94 30. A(C 3,C 4,C 5) 124.36 -0.000502 0.28 124.65 31. A(C 5,C 4,H 13) 118.82 0.000922 -0.26 118.56 32. A(C 3,C 4,H 13) 116.82 -0.000420 -0.02 116.80 33. A(C 4,C 5,C 6) 124.59 0.000629 -0.06 124.53 34. A(C 6,C 5,H 14) 117.19 -0.000021 -0.14 117.05 35. A(C 4,C 5,H 14) 118.22 -0.000609 0.20 118.42 36. A(C 5,C 6,C 7) 124.33 -0.000856 0.39 124.73 37. A(C 7,C 6,H 15) 119.75 0.001561 -0.49 119.26 38. A(C 5,C 6,H 15) 115.92 -0.000705 0.09 116.01 39. A(H 16,C 7,H 17) 118.53 0.002142 -0.81 117.72 40. A(C 6,C 7,H 17) 121.57 0.000005 0.08 121.65 41. A(C 6,C 7,H 16) 119.90 -0.002148 0.73 120.63 42. D(H 10,C 1,C 0,H 9) 180.00 -0.000000 0.00 180.00 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) -0.00 -0.000000 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) -180.00 -0.000001 0.00 -180.00 48. D(H 11,C 2,C 1,H 10) -180.00 -0.000000 0.00 -180.00 49. D(C 3,C 2,C 1,H 10) 0.00 -0.000001 0.00 0.00 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) -0.00 -0.000000 0.00 -0.00 52. D(C 4,C 3,C 2,H 11) -0.00 -0.000001 0.00 -0.00 53. D(C 4,C 3,C 2,C 1) 180.00 -0.000000 0.00 180.00 54. D(H 13,C 4,C 3,C 2) -0.00 -0.000001 0.00 -0.00 55. D(C 5,C 4,C 3,H 12) -0.00 -0.000001 0.00 -0.00 56. D(C 5,C 4,C 3,C 2) 180.00 -0.000001 0.00 180.00 57. D(H 13,C 4,C 3,H 12) 180.00 -0.000000 0.00 180.00 58. D(H 14,C 5,C 4,H 13) 180.00 -0.000001 0.00 180.00 59. D(H 14,C 5,C 4,C 3) -0.00 -0.000001 0.00 -0.00 60. D(C 6,C 5,C 4,H 13) -0.00 -0.000001 0.00 -0.00 61. D(C 6,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00 62. D(H 15,C 6,C 5,H 14) 179.99 -0.000000 0.00 179.99 63. D(H 15,C 6,C 5,C 4) -0.01 -0.000001 0.00 -0.01 64. D(C 7,C 6,C 5,H 14) -0.01 -0.000000 0.00 -0.01 65. D(C 7,C 6,C 5,C 4) 179.99 -0.000001 0.00 179.99 66. D(H 17,C 7,C 6,H 15) -0.00 -0.000000 0.00 -0.00 67. D(H 17,C 7,C 6,C 5) 180.00 -0.000000 0.00 180.00 68. D(H 16,C 7,C 6,H 15) 180.00 -0.000001 0.00 180.00 69. D(H 16,C 7,C 6,C 5) -0.00 -0.000001 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.977 %) Internal coordinates : 0.000 s ( 1.031 %) B/P matrices and projection : 0.001 s (41.074 %) Hessian update/contruction : 0.000 s (11.394 %) Making the step : 0.000 s (27.130 %) Converting the step to Cartesian: 0.000 s ( 2.279 %) Storing new data : 0.000 s ( 1.139 %) Checking convergence : 0.000 s ( 1.574 %) Final printing : 0.000 s (13.239 %) Total time : 0.002 s Time for energy+gradient : 3.776 s Time for complete geometry iter : 4.576 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 4.320471 0.229313 -0.310073 C 3.134510 -0.231958 0.163604 C 1.838122 0.241769 -0.259164 C 0.644226 -0.230328 0.225219 C -0.648297 0.235258 -0.189798 C -1.840847 -0.238255 0.295872 C -3.139651 0.231975 -0.123450 C -4.322216 -0.233773 0.354337 H 5.280887 -0.169405 0.049058 H 4.362642 1.022970 -1.074492 H 3.139587 -1.028951 0.929982 H 1.822564 1.038834 -1.025434 H 0.667309 -1.027603 0.991494 H -0.668717 1.032672 -0.956246 H -1.817796 -1.035457 1.062024 H -3.142628 1.029070 -0.889856 H -4.345559 -1.028031 1.118710 H -5.284610 0.161901 -0.001776 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 8.164507 0.433338 -0.585952 1 C 6.0000 0 12.011 5.923365 -0.438337 0.309167 2 C 6.0000 0 12.011 3.473547 0.456877 -0.489750 3 C 6.0000 0 12.011 1.217410 -0.435258 0.425602 4 C 6.0000 0 12.011 -1.225104 0.444573 -0.358665 5 C 6.0000 0 12.011 -3.478696 -0.450236 0.559117 6 C 6.0000 0 12.011 -5.933080 0.438369 -0.233288 7 C 6.0000 0 12.011 -8.167804 -0.441767 0.669599 8 H 1.0000 0 1.008 9.979430 -0.320128 0.092705 9 H 1.0000 0 1.008 8.244198 1.933132 -2.030495 10 H 1.0000 0 1.008 5.932959 -1.944436 1.757411 11 H 1.0000 0 1.008 3.444148 1.963111 -1.937789 12 H 1.0000 0 1.008 1.261032 -1.941887 1.873653 13 H 1.0000 0 1.008 -1.263691 1.951467 -1.807043 14 H 1.0000 0 1.008 -3.435136 -1.956731 2.006935 15 H 1.0000 0 1.008 -5.938706 1.944661 -1.681584 16 H 1.0000 0 1.008 -8.211917 -1.942696 2.114056 17 H 1.0000 0 1.008 -9.986466 0.305949 -0.003357 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.357808552076 0.00000000 0.00000000 C 2 1 0 1.443527366292 124.80270791 0.00000000 C 3 2 1 1.372184987834 124.40864502 180.00338894 C 4 3 2 1.435138917458 124.74391435 179.99929761 C 5 4 3 1.371956492975 124.64671264 179.99850958 C 6 5 4 1.443550716400 124.52862828 179.99998874 C 7 6 5 1.357815031340 124.72612025 179.99405370 H 1 2 3 1.100158445954 121.70163019 180.00037495 H 1 2 3 1.102726780184 121.31427850 0.00000000 H 2 1 3 1.105694126431 118.85910310 179.99961588 H 3 2 1 1.105768128395 116.88128284 0.00000000 H 4 3 2 1.106054758248 118.32028530 0.00000000 H 5 4 3 1.106223317648 116.79760673 0.00000000 H 6 5 4 1.105917110870 118.41900034 0.00000000 H 7 6 5 1.105779049890 116.01223575 0.00000000 H 8 7 6 1.102568527256 120.62929697 0.00000000 H 8 7 6 1.099808010640 121.65302506 179.99884471 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.565886305720 0.00000000 0.00000000 C 2 1 0 2.727871389113 124.80270791 0.00000000 C 3 2 1 2.593053832085 124.40864502 180.00338894 C 4 3 2 2.712019518128 124.74391435 179.99929761 C 5 4 3 2.592622039378 124.64671264 179.99850958 C 6 5 4 2.727915514422 124.52862828 179.99998874 C 7 6 5 2.565898549755 124.72612025 179.99405370 H 1 2 3 2.078998166773 121.70163019 180.00037495 H 1 2 3 2.083851615089 121.31427850 0.00000000 H 2 1 3 2.089459086839 118.85910310 179.99961588 H 3 2 1 2.089598930285 116.88128284 0.00000000 H 4 3 2 2.090140582209 118.32028530 0.00000000 H 5 4 3 2.090459113312 116.79760673 0.00000000 H 6 5 4 2.089880466362 118.41900034 0.00000000 H 7 6 5 2.089619568920 116.01223575 0.00000000 H 8 7 6 2.083552560395 120.62929697 0.00000000 H 8 7 6 2.078335940003 121.65302506 179.99884471 ************************************************************ * 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 ... 2575 Total number of primitive shell pairs ... 10865 Primitive shell pairs kept ... 6652 la=0 lb=0: 848 shell pairs la=1 lb=0: 962 shell pairs la=1 lb=1: 289 shell pairs la=2 lb=0: 284 shell pairs la=2 lb=1: 166 shell pairs la=2 lb=2: 26 shell pairs Checking whether 4 symmetric matrices of dimension 162 fit in memory :Max Core in MB = 4096.00 MB in use = 6.82 MB left = 4089.18 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= 295.344476441330 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.024e-03 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 ... 0.024 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 ... 80729 Total number of batches ... 1271 Average number of points per batch ... 63 Average number of grid points per atom ... 4485 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 9.4 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 -310.1590705177031850 0.00e+00 1.32e-04 1.57e-03 3.63e-03 0.700 0.1 Warning: op=0 Small HOMO/LUMO gap ( 0.087) - 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 -310.1590936549644084 -2.31e-05 4.13e-04 4.91e-03 2.77e-03 0.1 *** Restarting incremental Fock matrix formation *** 3 -310.1591505612149149 -5.69e-05 6.56e-05 5.02e-04 8.61e-05 0.1 4 -310.1591499959981775 5.65e-07 4.35e-05 3.62e-04 2.01e-04 0.1 5 -310.1591507917951276 -7.96e-07 3.49e-05 2.45e-04 6.65e-05 0.1 6 -310.1591506313820901 1.60e-07 2.33e-05 1.89e-04 1.11e-04 0.1 7 -310.1591508630835961 -2.32e-07 1.73e-05 1.61e-04 2.98e-05 0.2 8 -310.1591507985591534 6.45e-08 1.22e-05 1.08e-04 6.06e-05 0.3 9 -310.1591508805094008 -8.20e-08 2.68e-06 2.85e-05 3.71e-06 0.2 10 -310.1591508805613557 -5.20e-11 1.97e-06 1.83e-05 1.07e-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 : -310.15915088285965 Eh -8439.85957 eV Components: Nuclear Repulsion : 295.34447644132979 Eh 8036.73178 eV Electronic Energy : -605.50362732418944 Eh -16476.59135 eV One Electron Energy: -1001.04138804253705 Eh -27239.72101 eV Two Electron Energy: 395.53776071834756 Eh 10763.12966 eV Virial components: Potential Energy : -616.63687713409831 Eh -16779.54248 eV Kinetic Energy : 306.47772625123872 Eh 8339.68291 eV Virial Ratio : 2.01201204628033 DFT components: N(Alpha) : 29.000023607767 electrons N(Beta) : 29.000023607767 electrons N(Total) : 58.000047215533 electrons E(X) : -44.590319249624 Eh E(C) : -1.876904418191 Eh E(XC) : -46.467223667815 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.1955e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8347e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.9687e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7727e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0724e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9246e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013859247 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.173010129853 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000299977 0.000034078 -0.000040381 2 C : 0.000235708 -0.000046291 0.000038541 3 C : 0.000130375 0.000041215 -0.000042955 4 C : 0.000020717 -0.000054882 0.000052262 5 C : -0.000020672 0.000055752 -0.000053090 6 C : -0.000130694 -0.000040881 0.000042643 7 C : -0.000236148 0.000045891 -0.000038140 8 C : -0.000299476 -0.000035051 0.000041291 9 H : 0.000059027 -0.000000742 -0.000000781 10 H : 0.000067699 0.000012150 -0.000013401 11 H : 0.000061562 -0.000020240 0.000017904 12 H : 0.000027464 0.000027817 -0.000027455 13 H : 0.000007006 -0.000033057 0.000031619 14 H : -0.000006885 0.000033303 -0.000031855 15 H : -0.000027381 -0.000027668 0.000027307 16 H : -0.000061521 0.000020192 -0.000017856 17 H : -0.000067755 -0.000012141 0.000013389 18 H : -0.000059005 0.000000555 0.000000959 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 ... 0.0006262844 RMS gradient ... 0.0000852265 MAX gradient ... 0.0002999769 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000321048 -0.000004798 -0.000003505 2 C : -0.001164523 0.000346146 -0.000305183 3 C : 0.001458350 -0.000105370 0.000064838 4 C : -0.001906171 0.000382023 -0.000319893 5 C : 0.001437651 -0.000579510 0.000521880 6 C : -0.001623712 0.000378248 -0.000322657 7 C : 0.000418506 -0.000612532 0.000579877 8 C : -0.001737972 -0.000215991 0.000251858 9 H : 0.000159550 0.000167728 -0.000167179 10 H : 0.000326116 0.000053457 -0.000058379 11 H : 0.000009110 -0.000088432 0.000081075 12 H : 0.000362757 0.000035213 -0.000040622 13 H : -0.000125667 -0.000097623 0.000094036 14 H : 0.000427474 0.000175140 -0.000176333 15 H : 0.000013033 -0.000066719 0.000061236 16 H : 0.000600352 0.000103841 -0.000111052 17 H : 0.000839095 -0.000064482 0.000038729 18 H : 0.000185003 0.000193661 -0.000188724 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000490326 0.0001555233 0.0000900870 Norm of the Cartesian gradient ... 0.0043706617 RMS gradient ... 0.0005947717 MAX gradient ... 0.0019061706 ------- TIMINGS ------- Total SCF gradient time .... 0.633 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.023 sec ( 3.7%) RI-J Coulomb gradient .... 0.172 sec ( 27.3%) XC gradient .... 0.396 sec ( 62.6%) 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 .... -310.173010130 Eh Current gradient norm .... 0.004370662 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 .... 0.999895295 Lowest eigenvalues of augmented Hessian: -0.000039599 0.016137572 0.016190406 0.016992414 0.029251499 Length of the computed step .... 0.014472161 The final length of the internal step .... 0.014472161 Converting the step to Cartesian space: Initial RMS(Int)= 0.0017422435 Transforming coordinates: Iter 0: RMS(Cart)= 0.0053240684 RMS(Int)= 1.5128101706 done Storing new coordinates .... done The predicted energy change is .... -0.000019804 Previously predicted energy change .... -0.000065577 Actually observed energy change .... -0.000086553 Ratio of predicted to observed change .... 1.319868416 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000865533 0.0000050000 NO RMS gradient 0.0004105378 0.0001000000 NO MAX gradient 0.0015669398 0.0003000000 NO RMS step 0.0017422435 0.0020000000 YES MAX step 0.0072585501 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0016 Max(Angles) 0.42 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) 1.3578 0.000856 -0.0009 1.3569 2. B(C 2,C 1) 1.4435 -0.000597 0.0006 1.4441 3. B(C 3,C 2) 1.3722 0.001567 -0.0016 1.3706 4. B(C 4,C 3) 1.4351 -0.000911 0.0010 1.4362 5. B(C 5,C 4) 1.3720 0.001338 -0.0015 1.3705 6. B(C 6,C 5) 1.4436 -0.000630 0.0006 1.4442 7. B(C 7,C 6) 1.3578 0.000685 -0.0010 1.3569 8. B(H 8,C 0) 1.1002 0.000025 -0.0001 1.1000 9. B(H 9,C 0) 1.1027 0.000089 -0.0003 1.1024 10. B(H 10,C 1) 1.1057 0.000121 -0.0003 1.1054 11. B(H 11,C 2) 1.1058 0.000048 -0.0000 1.1057 12. B(H 12,C 3) 1.1061 0.000133 -0.0003 1.1058 13. B(H 13,C 4) 1.1062 0.000241 -0.0005 1.1057 14. B(H 14,C 5) 1.1059 0.000090 -0.0002 1.1058 15. B(H 15,C 6) 1.1058 0.000152 -0.0003 1.1055 16. B(H 16,C 7) 1.1026 0.000054 -0.0001 1.1025 17. B(H 17,C 7) 1.0998 -0.000030 0.0001 1.0999 18. A(C 1,C 0,H 8) 121.70 0.000167 -0.08 121.62 19. A(H 8,C 0,H 9) 116.98 -0.000421 0.19 117.17 20. A(C 1,C 0,H 9) 121.31 0.000254 -0.11 121.20 21. A(C 2,C 1,H 10) 116.34 -0.000124 -0.03 116.30 22. A(C 0,C 1,C 2) 124.80 0.000264 -0.03 124.77 23. A(C 0,C 1,H 10) 118.86 -0.000140 0.07 118.93 24. A(C 1,C 2,C 3) 124.41 0.000266 0.00 124.41 25. A(C 1,C 2,H 11) 116.88 -0.000513 0.10 116.99 26. A(C 3,C 2,H 11) 118.71 0.000248 -0.10 118.61 27. A(C 2,C 3,H 12) 118.32 -0.000097 0.03 118.35 28. A(C 2,C 3,C 4) 124.74 0.000464 -0.06 124.68 29. A(C 4,C 3,H 12) 116.94 -0.000367 0.03 116.97 30. A(C 3,C 4,C 5) 124.65 0.000234 0.04 124.69 31. A(C 5,C 4,H 13) 118.56 0.000335 -0.14 118.41 32. A(C 3,C 4,H 13) 116.80 -0.000569 0.10 116.90 33. A(C 4,C 5,C 6) 124.53 0.000563 -0.11 124.41 34. A(C 6,C 5,H 14) 117.05 -0.000270 0.00 117.06 35. A(C 4,C 5,H 14) 118.42 -0.000292 0.11 118.53 36. A(C 5,C 6,C 7) 124.73 0.000119 0.09 124.82 37. A(C 7,C 6,H 15) 119.26 0.000569 -0.25 119.01 38. A(C 5,C 6,H 15) 116.01 -0.000688 0.16 116.18 39. A(H 16,C 7,H 17) 117.72 0.000811 -0.42 117.30 40. A(C 6,C 7,H 17) 121.65 0.000128 0.01 121.66 41. A(C 6,C 7,H 16) 120.63 -0.000939 0.41 121.04 42. D(H 10,C 1,C 0,H 9) 180.00 -0.000000 0.00 180.00 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) -0.00 -0.000000 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) -180.00 -0.000000 0.00 -180.00 48. D(H 11,C 2,C 1,H 10) -180.00 -0.000000 0.00 -180.00 49. D(C 3,C 2,C 1,H 10) 0.00 -0.000000 0.00 0.01 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) -0.00 -0.000000 0.00 -0.00 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) 180.00 -0.000000 0.00 180.00 54. D(H 13,C 4,C 3,C 2) -0.00 -0.000000 0.00 0.00 55. D(C 5,C 4,C 3,H 12) -0.00 -0.000000 0.00 -0.00 56. D(C 5,C 4,C 3,C 2) 180.00 -0.000000 0.00 180.00 57. D(H 13,C 4,C 3,H 12) 180.00 -0.000000 0.00 180.00 58. D(H 14,C 5,C 4,H 13) 180.00 -0.000000 0.00 180.00 59. D(H 14,C 5,C 4,C 3) -0.00 -0.000000 0.00 0.00 60. D(C 6,C 5,C 4,H 13) -0.00 -0.000000 0.00 0.00 61. D(C 6,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00 62. D(H 15,C 6,C 5,H 14) 179.99 -0.000000 0.00 179.99 63. D(H 15,C 6,C 5,C 4) -0.01 -0.000000 0.00 -0.01 64. D(C 7,C 6,C 5,H 14) -0.01 -0.000000 0.00 -0.00 65. D(C 7,C 6,C 5,C 4) 179.99 -0.000000 0.00 180.00 66. D(H 17,C 7,C 6,H 15) -0.00 -0.000000 0.00 0.00 67. D(H 17,C 7,C 6,C 5) 180.00 -0.000000 0.00 180.00 68. D(H 16,C 7,C 6,H 15) -180.00 -0.000000 0.00 -180.00 69. D(H 16,C 7,C 6,C 5) 0.00 -0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.490 %) Internal coordinates : 0.000 s ( 0.441 %) B/P matrices and projection : 0.003 s (71.211 %) Hessian update/contruction : 0.000 s ( 5.468 %) Making the step : 0.001 s (12.776 %) Converting the step to Cartesian: 0.000 s ( 1.103 %) Storing new data : 0.000 s ( 0.589 %) Checking convergence : 0.000 s ( 0.736 %) Final printing : 0.000 s ( 7.185 %) Total time : 0.004 s Time for energy+gradient : 5.035 s Time for complete geometry iter : 5.647 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 4.319505 0.231477 -0.312094 C 3.135967 -0.231672 0.163272 C 1.837834 0.240455 -0.257905 C 0.646648 -0.232768 0.227471 C -0.647309 0.232414 -0.187117 C -1.838507 -0.240686 0.298144 C -3.136673 0.231486 -0.123074 C -4.320696 -0.230933 0.351602 H 5.280410 -0.166418 0.046219 H 4.356780 1.025147 -1.076331 H 3.142520 -1.028500 0.929395 H 1.818129 1.037511 -1.024028 H 0.671218 -1.029862 0.993516 H -0.670600 1.029469 -0.953158 H -1.817455 -1.037762 1.064258 H -3.140728 1.028347 -0.889288 H -4.355644 -1.024707 1.115882 H -5.281400 0.167002 -0.006753 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 8.162681 0.437428 -0.589773 1 C 6.0000 0 12.011 5.926118 -0.437797 0.308539 2 C 6.0000 0 12.011 3.473003 0.454393 -0.487369 3 C 6.0000 0 12.011 1.221987 -0.439869 0.429859 4 C 6.0000 0 12.011 -1.223237 0.439199 -0.353599 5 C 6.0000 0 12.011 -3.474274 -0.454831 0.563411 6 C 6.0000 0 12.011 -5.927454 0.437445 -0.232576 7 C 6.0000 0 12.011 -8.164931 -0.436399 0.664431 8 H 1.0000 0 1.008 9.978528 -0.314484 0.087342 9 H 1.0000 0 1.008 8.233121 1.937247 -2.033971 10 H 1.0000 0 1.008 5.938503 -1.943584 1.756301 11 H 1.0000 0 1.008 3.435766 1.960611 -1.935133 12 H 1.0000 0 1.008 1.268419 -1.946157 1.877473 13 H 1.0000 0 1.008 -1.267250 1.945414 -1.801207 14 H 1.0000 0 1.008 -3.434492 -1.961085 2.011155 15 H 1.0000 0 1.008 -5.935115 1.943295 -1.680511 16 H 1.0000 0 1.008 -8.230975 -1.936415 2.108712 17 H 1.0000 0 1.008 -9.980400 0.315588 -0.012762 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.356923751659 0.00000000 0.00000000 C 2 1 0 1.444106036632 124.77062439 0.00000000 C 3 2 1 1.370566992387 124.40912723 180.00468385 C 4 3 2 1.436176674024 124.67950600 179.99947994 C 5 4 3 1.370493681541 124.68584911 180.00010237 C 6 5 4 1.444163699206 124.41384746 180.00048388 C 7 6 5 1.356855407045 124.81600396 179.99521019 H 1 2 3 1.100021213283 121.62379144 180.00050366 H 1 2 3 1.102433325090 121.20313217 0.00000000 H 2 1 3 1.105406033457 118.92541038 179.99952319 H 3 2 1 1.105727154370 116.98542510 0.00000000 H 4 3 2 1.105796412148 118.35332361 0.00000000 H 5 4 3 1.105738378806 116.90087624 0.00000000 H 6 5 4 1.105758626389 118.52932752 0.00000000 H 7 6 5 1.105481021915 116.17599927 0.00000000 H 8 7 6 1.102462484125 121.03509494 0.00000000 H 8 7 6 1.099874567034 121.66311136 179.99943389 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.564214275248 0.00000000 0.00000000 C 2 1 0 2.728964917577 124.77062439 0.00000000 C 3 2 1 2.589996263804 124.40912723 180.00468385 C 4 3 2 2.713980593832 124.67950600 179.99947994 C 5 4 3 2.589857726382 124.68584911 180.00010237 C 6 5 4 2.729073884050 124.41384746 180.00048388 C 7 6 5 2.564085122645 124.81600396 179.99521019 H 1 2 3 2.078738834608 121.62379144 180.00050366 H 1 2 3 2.083297065328 121.20313217 0.00000000 H 2 1 3 2.088914670019 118.92541038 179.99952319 H 3 2 1 2.089521500600 116.98542510 0.00000000 H 4 3 2 2.089652378832 118.35332361 0.00000000 H 5 4 3 2.089542711709 116.90087624 0.00000000 H 6 5 4 2.089580974096 118.52932752 0.00000000 H 7 6 5 2.089056377666 116.17599927 0.00000000 H 8 7 6 2.083352167918 121.03509494 0.00000000 H 8 7 6 2.078461713360 121.66311136 179.99943389 ************************************************************ * 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 ... 2575 Total number of primitive shell pairs ... 10865 Primitive shell pairs kept ... 6652 la=0 lb=0: 848 shell pairs la=1 lb=0: 962 shell pairs la=1 lb=1: 289 shell pairs la=2 lb=0: 284 shell pairs la=2 lb=1: 166 shell pairs la=2 lb=2: 26 shell pairs Checking whether 4 symmetric matrices of dimension 162 fit in memory :Max Core in MB = 4096.00 MB in use = 6.82 MB left = 4089.18 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= 295.419060114285 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.022e-03 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 80726 Total number of batches ... 1270 Average number of points per batch ... 63 Average number of grid points per atom ... 4485 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 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: 9.4 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 -310.1591519818049392 0.00e+00 2.33e-04 2.36e-03 1.12e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -310.1591702115269982 -1.82e-05 8.22e-05 5.97e-04 1.11e-04 0.2 3 -310.1591711678472620 -9.56e-07 5.04e-05 3.23e-04 1.10e-04 0.4 4 -310.1591709920573976 1.76e-07 3.58e-05 1.93e-04 1.47e-04 0.1 5 -310.1591713893914175 -3.97e-07 1.86e-05 1.33e-04 2.91e-05 0.1 6 -310.1591713616627430 2.77e-08 1.21e-05 1.03e-04 3.87e-05 0.1 7 -310.1591714123966312 -5.07e-08 1.21e-05 9.41e-05 2.79e-05 0.1 8 -310.1591713901344747 2.23e-08 8.56e-06 6.73e-05 4.11e-05 0.1 9 -310.1591714202302228 -3.01e-08 1.87e-06 1.47e-05 2.81e-06 0.1 10 -310.1591714159735602 4.26e-09 1.17e-06 9.67e-06 4.97e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -310.15917141789578 Eh -8439.86013 eV Components: Nuclear Repulsion : 295.41906011428534 Eh 8038.76131 eV Electronic Energy : -605.57823153218101 Eh -16478.62144 eV One Electron Energy: -1001.18974157763694 Eh -27243.75791 eV Two Electron Energy: 395.61151004545587 Eh 10765.13648 eV Virial components: Potential Energy : -616.64765353327380 Eh -16779.83572 eV Kinetic Energy : 306.48848211537808 Eh 8339.97559 eV Virial Ratio : 2.01197659787142 DFT components: N(Alpha) : 29.000023405924 electrons N(Beta) : 29.000023405924 electrons N(Total) : 58.000046811848 electrons E(X) : -44.592789093501 Eh E(C) : -1.877039100488 Eh E(XC) : -46.469828193989 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.2567e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.6727e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1691e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4992e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.9686e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.4947e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 2.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013862158 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.173033576142 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000300058 0.000034503 -0.000040784 2 C : 0.000235882 -0.000046096 0.000038347 3 C : 0.000130555 0.000041154 -0.000042902 4 C : 0.000020692 -0.000055295 0.000052654 5 C : -0.000020754 0.000055243 -0.000052603 6 C : -0.000130610 -0.000041170 0.000042919 7 C : -0.000235862 0.000046070 -0.000038322 8 C : -0.000300069 -0.000034434 0.000040719 9 H : 0.000059023 -0.000000661 -0.000000858 10 H : 0.000067725 0.000012203 -0.000013451 11 H : 0.000061584 -0.000020162 0.000017828 12 H : 0.000027395 0.000027806 -0.000027441 13 H : 0.000007013 -0.000033158 0.000031715 14 H : -0.000006992 0.000033144 -0.000031702 15 H : -0.000027313 -0.000027834 0.000027466 16 H : -0.000061567 0.000020156 -0.000017822 17 H : -0.000067746 -0.000012137 0.000013388 18 H : -0.000059013 0.000000670 0.000000850 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 ... 0.0006265819 RMS gradient ... 0.0000852670 MAX gradient ... 0.0003000691 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000066842 -0.000047436 0.000047048 2 C : -0.000193987 0.000310521 -0.000295332 3 C : 0.000291944 -0.000420344 0.000397134 4 C : -0.000313517 0.000472133 -0.000446948 5 C : 0.000172038 -0.000486779 0.000464510 6 C : -0.000280236 0.000530253 -0.000503271 7 C : -0.000034635 -0.000510357 0.000493193 8 C : -0.000288954 0.000175962 -0.000161898 9 H : -0.000018517 0.000042707 -0.000042460 10 H : 0.000057634 -0.000051947 0.000050224 11 H : -0.000021207 0.000038216 -0.000040102 12 H : 0.000110638 0.000013799 -0.000013495 13 H : -0.000033151 0.000011222 -0.000013049 14 H : 0.000136147 -0.000041246 0.000039371 15 H : 0.000008466 -0.000019523 0.000016190 16 H : 0.000192552 -0.000023785 0.000022025 17 H : 0.000192138 0.000032338 -0.000037506 18 H : 0.000089490 -0.000025733 0.000024364 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000492525 0.0001558272 0.0000908780 Norm of the Cartesian gradient ... 0.0017467062 RMS gradient ... 0.0002376966 MAX gradient ... 0.0005302528 ------- TIMINGS ------- Total SCF gradient time .... 0.646 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.025 sec ( 3.9%) RI-J Coulomb gradient .... 0.155 sec ( 24.0%) XC gradient .... 0.418 sec ( 64.7%) 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 .... -310.173033576 Eh Current gradient norm .... 0.001746706 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 .... 0.999990813 Lowest eigenvalues of augmented Hessian: -0.000004410 0.016137577 0.016190404 0.016992418 0.029251499 Length of the computed step .... 0.004286471 The final length of the internal step .... 0.004286471 Converting the step to Cartesian space: Initial RMS(Int)= 0.0005160304 Transforming coordinates: Iter 0: RMS(Cart)= 0.0007732062 RMS(Int)= 0.0005160116 done Storing new coordinates .... done The predicted energy change is .... -0.000002205 Previously predicted energy change .... -0.000019804 Actually observed energy change .... -0.000023446 Ratio of predicted to observed change .... 1.183926954 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000234463 0.0000050000 NO RMS gradient 0.0001360458 0.0001000000 NO MAX gradient 0.0003916185 0.0003000000 NO RMS step 0.0005160304 0.0020000000 YES MAX step 0.0015806337 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.09 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) 1.3569 -0.000065 -0.0001 1.3568 2. B(C 2,C 1) 1.4441 -0.000392 0.0005 1.4446 3. B(C 3,C 2) 1.3706 0.000058 -0.0003 1.3703 4. B(C 4,C 3) 1.4362 -0.000386 0.0006 1.4368 5. B(C 5,C 4) 1.3705 -0.000006 -0.0002 1.3703 6. B(C 6,C 5) 1.4442 -0.000345 0.0005 1.4447 7. B(C 7,C 6) 1.3569 -0.000119 -0.0000 1.3568 8. B(H 8,C 0) 1.1000 -0.000044 0.0000 1.1001 9. B(H 9,C 0) 1.1024 -0.000072 0.0000 1.1025 10. B(H 10,C 1) 1.1054 -0.000054 0.0000 1.1054 11. B(H 11,C 2) 1.1057 0.000016 -0.0000 1.1057 12. B(H 12,C 3) 1.1058 -0.000018 -0.0000 1.1058 13. B(H 13,C 4) 1.1057 -0.000060 -0.0000 1.1057 14. B(H 14,C 5) 1.1058 0.000025 -0.0001 1.1057 15. B(H 15,C 6) 1.1055 -0.000032 -0.0000 1.1055 16. B(H 16,C 7) 1.1025 -0.000057 0.0000 1.1025 17. B(H 17,C 7) 1.0999 -0.000094 0.0001 1.1000 18. A(C 1,C 0,H 8) 121.62 0.000015 -0.01 121.61 19. A(H 8,C 0,H 9) 117.17 -0.000071 0.04 117.21 20. A(C 1,C 0,H 9) 121.20 0.000056 -0.02 121.18 21. A(C 2,C 1,H 10) 116.30 -0.000096 0.02 116.32 22. A(C 0,C 1,C 2) 124.77 0.000146 -0.03 124.74 23. A(C 0,C 1,H 10) 118.93 -0.000051 0.01 118.94 24. A(C 1,C 2,C 3) 124.41 0.000215 -0.04 124.37 25. A(C 1,C 2,H 11) 116.99 -0.000224 0.05 117.04 26. A(C 3,C 2,H 11) 118.61 0.000009 -0.02 118.59 27. A(C 2,C 3,H 12) 118.35 -0.000100 0.02 118.37 28. A(C 2,C 3,C 4) 124.68 0.000270 -0.05 124.63 29. A(C 4,C 3,H 12) 116.97 -0.000170 0.04 117.00 30. A(C 3,C 4,C 5) 124.69 0.000284 -0.05 124.64 31. A(C 5,C 4,H 13) 118.41 -0.000000 -0.02 118.39 32. A(C 3,C 4,H 13) 116.90 -0.000283 0.07 116.97 33. A(C 4,C 5,C 6) 124.41 0.000251 -0.06 124.36 34. A(C 6,C 5,H 14) 117.06 -0.000118 0.02 117.08 35. A(C 4,C 5,H 14) 118.53 -0.000133 0.03 118.56 36. A(C 5,C 6,C 7) 124.82 0.000285 -0.04 124.77 37. A(C 7,C 6,H 15) 119.01 0.000059 -0.04 118.97 38. A(C 5,C 6,H 15) 116.18 -0.000344 0.08 116.26 39. A(H 16,C 7,H 17) 117.30 0.000142 -0.07 117.23 40. A(C 6,C 7,H 17) 121.66 0.000111 -0.02 121.65 41. A(C 6,C 7,H 16) 121.04 -0.000253 0.09 121.13 42. D(H 10,C 1,C 0,H 9) 180.00 -0.000000 0.00 180.00 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) 0.00 0.000000 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) -180.00 0.000000 -0.00 -180.00 48. D(H 11,C 2,C 1,H 10) -180.00 0.000000 -0.00 -180.00 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) -180.00 0.000000 -0.00 -180.00 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 0.000000 -0.00 -0.00 53. D(C 4,C 3,C 2,C 1) 180.00 0.000000 -0.00 180.00 54. D(H 13,C 4,C 3,C 2) 0.00 0.000000 0.00 0.00 55. D(C 5,C 4,C 3,H 12) -0.00 0.000000 -0.00 -0.00 56. D(C 5,C 4,C 3,C 2) -180.00 0.000000 -0.00 -180.00 57. D(H 13,C 4,C 3,H 12) -180.00 0.000000 0.00 -180.00 58. D(H 14,C 5,C 4,H 13) 180.00 0.000000 0.00 180.00 59. D(H 14,C 5,C 4,C 3) 0.00 0.000000 0.00 0.00 60. D(C 6,C 5,C 4,H 13) 0.00 0.000000 0.00 0.00 61. D(C 6,C 5,C 4,C 3) -180.00 -0.000000 0.00 -180.00 62. D(H 15,C 6,C 5,H 14) 179.99 -0.000000 0.00 180.00 63. D(H 15,C 6,C 5,C 4) -0.01 -0.000000 0.00 -0.01 64. D(C 7,C 6,C 5,H 14) -0.00 -0.000000 0.00 -0.00 65. D(C 7,C 6,C 5,C 4) 180.00 -0.000000 0.00 180.00 66. D(H 17,C 7,C 6,H 15) 0.00 0.000000 0.00 0.00 67. D(H 17,C 7,C 6,C 5) 180.00 -0.000000 0.00 180.00 68. D(H 16,C 7,C 6,H 15) -180.00 0.000000 -0.00 -180.00 69. D(H 16,C 7,C 6,C 5) 0.00 0.000000 -0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.152 %) Internal coordinates : 0.000 s ( 1.047 %) B/P matrices and projection : 0.001 s (41.099 %) Hessian update/contruction : 0.000 s (12.932 %) Making the step : 0.000 s (24.346 %) Converting the step to Cartesian: 0.000 s ( 2.932 %) Storing new data : 0.000 s ( 1.937 %) Checking convergence : 0.000 s ( 1.466 %) Final printing : 0.000 s (13.037 %) Total time : 0.002 s Time for energy+gradient : 5.196 s Time for complete geometry iter : 5.818 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 4.319332 0.231556 -0.312167 C 3.136168 -0.231935 0.163519 C 1.837609 0.240433 -0.257878 C 0.647080 -0.233212 0.227886 C -0.647198 0.232481 -0.187183 C -1.837892 -0.240951 0.298384 C -3.136178 0.231850 -0.123438 C -4.320006 -0.230749 0.351411 H 5.280388 -0.166200 0.046010 H 4.355685 1.025296 -1.076443 H 3.142930 -1.028775 0.929647 H 1.816938 1.037453 -1.023942 H 0.671963 -1.030278 0.993894 H -0.671364 1.029520 -0.953184 H -1.816957 -1.037971 1.064445 H -3.141277 1.028698 -0.889619 H -4.356445 -1.024503 1.115711 H -5.280781 0.167287 -0.007044 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 8.162354 0.437578 -0.589909 1 C 6.0000 0 12.011 5.926498 -0.438294 0.309007 2 C 6.0000 0 12.011 3.472579 0.454352 -0.487318 3 C 6.0000 0 12.011 1.222805 -0.440707 0.430643 4 C 6.0000 0 12.011 -1.223026 0.439326 -0.353725 5 C 6.0000 0 12.011 -3.473112 -0.455332 0.563864 6 C 6.0000 0 12.011 -5.926517 0.438133 -0.233263 7 C 6.0000 0 12.011 -8.163629 -0.436052 0.664070 8 H 1.0000 0 1.008 9.978487 -0.314072 0.086946 9 H 1.0000 0 1.008 8.231051 1.937529 -2.034183 10 H 1.0000 0 1.008 5.939277 -1.944103 1.756779 11 H 1.0000 0 1.008 3.433516 1.960503 -1.934970 12 H 1.0000 0 1.008 1.269826 -1.946943 1.878188 13 H 1.0000 0 1.008 -1.268693 1.945511 -1.801257 14 H 1.0000 0 1.008 -3.433551 -1.961482 2.011510 15 H 1.0000 0 1.008 -5.936153 1.943957 -1.681137 16 H 1.0000 0 1.008 -8.232487 -1.936031 2.108389 17 H 1.0000 0 1.008 -9.979229 0.316126 -0.013310 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.356827004053 0.00000000 0.00000000 C 2 1 0 1.444631437410 124.74136714 0.00000000 C 3 2 1 1.370279319977 124.37044207 180.00466078 C 4 3 2 1.436770225858 124.62542823 179.99942469 C 5 4 3 1.370279370539 124.63936849 180.00009511 C 6 5 4 1.444652743351 124.35803567 180.00059283 C 7 6 5 1.356808460568 124.77381967 179.99539521 H 1 2 3 1.100058753083 121.61151621 180.00051887 H 1 2 3 1.102480461929 121.18007197 0.00000000 H 2 1 3 1.105419139698 118.93956510 179.99950951 H 3 2 1 1.105677686879 117.03982925 0.00000000 H 4 3 2 1.105758375585 118.37151594 0.00000000 H 5 4 3 1.105717769417 116.96596020 0.00000000 H 6 5 4 1.105680822275 118.56212782 0.00000000 H 7 6 5 1.105453011139 116.25916371 0.00000000 H 8 7 6 1.102510387719 121.12565858 0.00000000 H 8 7 6 1.100003998799 121.64523178 179.99955040 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.564031448769 0.00000000 0.00000000 C 2 1 0 2.729957781159 124.74136714 0.00000000 C 3 2 1 2.589452641732 124.37044207 180.00466078 C 4 3 2 2.715102244244 124.62542823 179.99942469 C 5 4 3 2.589452737280 124.63936849 180.00009511 C 6 5 4 2.729998043551 124.35803567 180.00059283 C 7 6 5 2.563996406661 124.77381967 179.99539521 H 1 2 3 2.078809774550 121.61151621 180.00051887 H 1 2 3 2.083386141046 121.18007197 0.00000000 H 2 1 3 2.088939437224 118.93956510 179.99950951 H 3 2 1 2.089428020589 117.03982925 0.00000000 H 4 3 2 2.089580500145 118.37151594 0.00000000 H 5 4 3 2.089503765609 116.96596020 0.00000000 H 6 5 4 2.089433945628 118.56212782 0.00000000 H 7 6 5 2.089003444971 116.25916371 0.00000000 H 8 7 6 2.083442692593 121.12565858 0.00000000 H 8 7 6 2.078706303948 121.64523178 179.99955040 ************************************************************ * 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 ... 2575 Total number of primitive shell pairs ... 10865 Primitive shell pairs kept ... 6652 la=0 lb=0: 848 shell pairs la=1 lb=0: 962 shell pairs la=1 lb=1: 289 shell pairs la=2 lb=0: 284 shell pairs la=2 lb=1: 166 shell pairs la=2 lb=2: 26 shell pairs Checking whether 4 symmetric matrices of dimension 162 fit in memory :Max Core in MB = 4096.00 MB in use = 6.82 MB left = 4089.18 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= 295.417061172371 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.023e-03 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 80724 Total number of batches ... 1269 Average number of points per batch ... 63 Average number of grid points per atom ... 4485 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 9.4 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 -310.1591727707710220 0.00e+00 6.67e-05 2.95e-04 4.26e-05 0.2 *** Restarting incremental Fock matrix formation *** 2 -310.1591735503250788 -7.80e-07 2.61e-05 1.09e-04 3.93e-05 0.1 3 -310.1591736130674803 -6.27e-08 1.56e-05 1.14e-04 2.33e-05 0.1 4 -310.1591735928203093 2.02e-08 1.24e-05 7.36e-05 4.79e-05 0.1 5 -310.1591736262925565 -3.35e-08 5.69e-06 3.31e-05 6.89e-06 0.1 6 -310.1591736215117976 4.78e-09 4.14e-06 2.53e-05 1.54e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -310.15917362958140 Eh -8439.86019 eV Components: Nuclear Repulsion : 295.41706117237078 Eh 8038.70691 eV Electronic Energy : -605.57623480195218 Eh -16478.56710 eV One Electron Energy: -1001.18763543166767 Eh -27243.70060 eV Two Electron Energy: 395.61140062971549 Eh 10765.13350 eV Virial components: Potential Energy : -616.64659678116550 Eh -16779.80697 eV Kinetic Energy : 306.48742315158415 Eh 8339.94678 eV Virial Ratio : 2.01198010163106 DFT components: N(Alpha) : 29.000023107315 electrons N(Beta) : 29.000023107315 electrons N(Total) : 58.000046214630 electrons E(X) : -44.592509160098 Eh E(C) : -1.877017675639 Eh E(XC) : -46.469526835736 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.7808e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.5254e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.1400e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.5550e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5414e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.1817e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013862710 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.173036339514 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000300110 0.000034546 -0.000040827 2 C : 0.000235889 -0.000046117 0.000038367 3 C : 0.000130602 0.000041177 -0.000042925 4 C : 0.000020660 -0.000055384 0.000052740 5 C : -0.000020702 0.000055263 -0.000052623 6 C : -0.000130622 -0.000041223 0.000042970 7 C : -0.000235830 0.000046144 -0.000038394 8 C : -0.000300163 -0.000034409 0.000040697 9 H : 0.000059021 -0.000000652 -0.000000867 10 H : 0.000067741 0.000012207 -0.000013455 11 H : 0.000061585 -0.000020171 0.000017836 12 H : 0.000027350 0.000027832 -0.000027465 13 H : 0.000007021 -0.000033189 0.000031743 14 H : -0.000007016 0.000033154 -0.000031711 15 H : -0.000027302 -0.000027867 0.000027498 16 H : -0.000061575 0.000020176 -0.000017841 17 H : -0.000067750 -0.000012161 0.000013411 18 H : -0.000059019 0.000000676 0.000000844 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 ... 0.0006267086 RMS gradient ... 0.0000852842 MAX gradient ... 0.0003001627 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000108858 -0.000044468 0.000045081 2 C : 0.000072183 0.000130876 -0.000129172 3 C : -0.000116337 -0.000237335 0.000231387 4 C : 0.000133266 0.000240464 -0.000235480 5 C : -0.000172452 -0.000224718 0.000221277 6 C : 0.000095282 0.000266385 -0.000258900 7 C : -0.000133341 -0.000216492 0.000213068 8 C : -0.000017274 0.000131288 -0.000125460 9 H : -0.000018428 0.000004943 -0.000006143 10 H : 0.000007680 -0.000022443 0.000023227 11 H : 0.000006936 0.000019805 -0.000023041 12 H : 0.000020131 0.000007072 -0.000004773 13 H : 0.000019296 0.000008174 -0.000011463 14 H : 0.000030443 -0.000028637 0.000029917 15 H : 0.000033512 -0.000008252 0.000004638 16 H : 0.000064256 -0.000013816 0.000015509 17 H : 0.000057184 0.000011753 -0.000014472 18 H : 0.000026522 -0.000024600 0.000024797 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000490843 0.0001561279 0.0000914922 Norm of the Cartesian gradient ... 0.0008639398 RMS gradient ... 0.0001175673 MAX gradient ... 0.0002663855 ------- TIMINGS ------- Total SCF gradient time .... 0.617 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.025 sec ( 4.0%) RI-J Coulomb gradient .... 0.136 sec ( 22.0%) XC gradient .... 0.405 sec ( 65.6%) 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 .... -310.173036340 Eh Current gradient norm .... 0.000863940 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999998252 Lowest eigenvalues of augmented Hessian: -0.000000835 0.016137578 0.016190403 0.016992418 0.029251499 Length of the computed step .... 0.001869924 The final length of the internal step .... 0.001869924 Converting the step to Cartesian space: Initial RMS(Int)= 0.0002251124 Transforming coordinates: Iter 0: RMS(Cart)= 0.0003513885 RMS(Int)= 1.0697202537 done Storing new coordinates .... done The predicted energy change is .... -0.000000417 Previously predicted energy change .... -0.000002205 Actually observed energy change .... -0.000002763 Ratio of predicted to observed change .... 1.253259621 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000027634 0.0000050000 YES RMS gradient 0.0000646096 0.0001000000 YES MAX gradient 0.0002207178 0.0003000000 YES RMS step 0.0002251124 0.0020000000 YES MAX step 0.0007216839 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.04 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3568 -0.000150 0.0001 1.3569 2. B(C 2,C 1) 1.4446 -0.000088 0.0002 1.4448 3. B(C 3,C 2) 1.3703 -0.000221 0.0001 1.3704 4. B(C 4,C 3) 1.4368 -0.000047 0.0002 1.4369 5. B(C 5,C 4) 1.3703 -0.000215 0.0001 1.3704 6. B(C 6,C 5) 1.4447 -0.000063 0.0002 1.4448 7. B(C 7,C 6) 1.3568 -0.000141 0.0001 1.3569 8. B(H 8,C 0) 1.1001 -0.000019 0.0000 1.1001 9. B(H 9,C 0) 1.1025 -0.000034 0.0000 1.1025 10. B(H 10,C 1) 1.1054 -0.000029 0.0000 1.1054 11. B(H 11,C 2) 1.1057 0.000007 -0.0000 1.1056 12. B(H 12,C 3) 1.1058 -0.000013 -0.0000 1.1058 13. B(H 13,C 4) 1.1057 -0.000042 0.0000 1.1058 14. B(H 14,C 5) 1.1057 0.000009 -0.0000 1.1056 15. B(H 15,C 6) 1.1055 -0.000020 0.0000 1.1055 16. B(H 16,C 7) 1.1025 -0.000022 0.0000 1.1025 17. B(H 17,C 7) 1.1000 -0.000039 0.0001 1.1001 18. A(C 1,C 0,H 8) 121.61 -0.000012 0.00 121.61 19. A(H 8,C 0,H 9) 117.21 -0.000004 0.01 117.21 20. A(C 1,C 0,H 9) 121.18 0.000016 -0.01 121.17 21. A(C 2,C 1,H 10) 116.32 -0.000021 0.01 116.33 22. A(C 0,C 1,C 2) 124.74 0.000055 -0.02 124.73 23. A(C 0,C 1,H 10) 118.94 -0.000035 0.01 118.95 24. A(C 1,C 2,C 3) 124.37 0.000094 -0.02 124.35 25. A(C 1,C 2,H 11) 117.04 -0.000069 0.02 117.06 26. A(C 3,C 2,H 11) 118.59 -0.000025 0.00 118.59 27. A(C 2,C 3,H 12) 118.37 -0.000071 0.02 118.39 28. A(C 2,C 3,C 4) 124.63 0.000103 -0.03 124.60 29. A(C 4,C 3,H 12) 117.00 -0.000031 0.01 117.02 30. A(C 3,C 4,C 5) 124.64 0.000134 -0.03 124.61 31. A(C 5,C 4,H 13) 118.39 -0.000036 0.00 118.40 32. A(C 3,C 4,H 13) 116.97 -0.000099 0.03 117.00 33. A(C 4,C 5,C 6) 124.36 0.000078 -0.02 124.33 34. A(C 6,C 5,H 14) 117.08 -0.000005 0.01 117.08 35. A(C 4,C 5,H 14) 118.56 -0.000073 0.02 118.58 36. A(C 5,C 6,C 7) 124.77 0.000147 -0.04 124.74 37. A(C 7,C 6,H 15) 118.97 -0.000006 -0.01 118.96 38. A(C 5,C 6,H 15) 116.26 -0.000141 0.04 116.30 39. A(H 16,C 7,H 17) 117.23 0.000028 -0.02 117.21 40. A(C 6,C 7,H 17) 121.65 0.000060 -0.01 121.63 41. A(C 6,C 7,H 16) 121.13 -0.000088 0.03 121.16 42. D(H 10,C 1,C 0,H 9) 180.00 0.000000 0.00 180.00 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) 0.00 0.000000 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) -180.00 0.000000 -0.00 -180.00 48. D(H 11,C 2,C 1,H 10) -180.00 0.000000 -0.00 -180.00 49. D(C 3,C 2,C 1,H 10) 0.01 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) -0.00 0.000000 -0.00 -0.00 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) 180.00 0.000000 -0.00 180.00 54. D(H 13,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 55. D(C 5,C 4,C 3,H 12) -0.00 0.000000 -0.00 -0.00 56. D(C 5,C 4,C 3,C 2) -180.00 0.000000 -0.00 -180.00 57. D(H 13,C 4,C 3,H 12) -180.00 0.000000 -0.00 -180.00 58. D(H 14,C 5,C 4,H 13) 180.00 0.000000 -0.00 180.00 59. D(H 14,C 5,C 4,C 3) 0.00 0.000000 -0.00 0.00 60. D(C 6,C 5,C 4,H 13) 0.00 0.000000 -0.00 0.00 61. D(C 6,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00 62. D(H 15,C 6,C 5,H 14) 180.00 -0.000000 0.00 180.00 63. D(H 15,C 6,C 5,C 4) -0.01 -0.000000 0.00 -0.01 64. D(C 7,C 6,C 5,H 14) -0.00 -0.000000 0.00 -0.00 65. D(C 7,C 6,C 5,C 4) 180.00 -0.000000 0.00 180.00 66. D(H 17,C 7,C 6,H 15) 0.00 0.000000 -0.00 0.00 67. D(H 17,C 7,C 6,C 5) 180.00 0.000000 -0.00 180.00 68. D(H 16,C 7,C 6,H 15) -180.00 0.000000 -0.00 -180.00 69. D(H 16,C 7,C 6,C 5) 0.00 0.000000 -0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.060 %) Internal coordinates : 0.000 s ( 2.121 %) B/P matrices and projection : 0.001 s (36.426 %) Hessian update/contruction : 0.000 s (14.369 %) Making the step : 0.001 s (26.564 %) Converting the step to Cartesian: 0.000 s ( 2.810 %) Storing new data : 0.000 s ( 1.379 %) Checking convergence : 0.000 s ( 1.485 %) Final printing : 0.000 s (13.733 %) Total time : 0.002 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 7 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 4.319395 0.231422 -0.312042 C 3.136158 -0.232097 0.163677 C 1.837599 0.240574 -0.258012 C 0.647086 -0.233247 0.227922 C -0.647131 0.232792 -0.187481 C -1.837758 -0.240904 0.298334 C -3.136089 0.232087 -0.123667 C -4.319693 -0.230946 0.351592 H 5.280483 -0.166335 0.046136 H 4.355622 1.025198 -1.076354 H 3.142772 -1.028955 0.929831 H 1.816780 1.037573 -1.024053 H 0.671854 -1.030312 0.993931 H -0.671527 1.029856 -0.953498 H -1.816891 -1.037899 1.064370 H -3.141821 1.028944 -0.889841 H -4.356196 -1.024721 1.115909 H -5.280643 0.166971 -0.006742 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 8.162473 0.437325 -0.589673 1 C 6.0000 0 12.011 5.926480 -0.438600 0.309305 2 C 6.0000 0 12.011 3.472559 0.454619 -0.487572 3 C 6.0000 0 12.011 1.222815 -0.440773 0.430710 4 C 6.0000 0 12.011 -1.222901 0.439913 -0.354288 5 C 6.0000 0 12.011 -3.472859 -0.455242 0.563770 6 C 6.0000 0 12.011 -5.926349 0.438580 -0.233697 7 C 6.0000 0 12.011 -8.163038 -0.436426 0.664413 8 H 1.0000 0 1.008 9.978666 -0.314328 0.087184 9 H 1.0000 0 1.008 8.230932 1.937344 -2.034015 10 H 1.0000 0 1.008 5.938978 -1.944443 1.757125 11 H 1.0000 0 1.008 3.433216 1.960728 -1.935179 12 H 1.0000 0 1.008 1.269620 -1.947007 1.878257 13 H 1.0000 0 1.008 -1.269002 1.946145 -1.801850 14 H 1.0000 0 1.008 -3.433426 -1.961344 2.011367 15 H 1.0000 0 1.008 -5.937181 1.944423 -1.681556 16 H 1.0000 0 1.008 -8.232018 -1.936441 2.108763 17 H 1.0000 0 1.008 -9.978969 0.315529 -0.012741 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.356910907637 0.00000000 0.00000000 C 2 1 0 1.444816584553 124.72628101 0.00000000 C 3 2 1 1.370386699588 124.34624451 180.00450584 C 4 3 2 1.436923773511 124.59791089 179.99938971 C 5 4 3 1.370399725391 124.60652987 179.99998829 C 6 5 4 1.444807206371 124.33498979 180.00059226 C 7 6 5 1.356904838357 124.73866395 179.99546470 H 1 2 3 1.100087447810 121.61215583 180.00050832 H 1 2 3 1.102527193940 121.17355725 0.00000000 H 2 1 3 1.105448785702 118.94739161 179.99952021 H 3 2 1 1.105648754852 117.06254298 0.00000000 H 4 3 2 1.105755594037 118.38665086 0.00000000 H 5 4 3 1.105752163654 116.99614668 0.00000000 H 6 5 4 1.105643259624 118.58012638 0.00000000 H 7 6 5 1.105458309046 116.30051316 0.00000000 H 8 7 6 1.102538258124 121.15561206 0.00000000 H 8 7 6 1.100075092829 121.63070517 179.99951781 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.564190003564 0.00000000 0.00000000 C 2 1 0 2.730307658553 124.72628101 0.00000000 C 3 2 1 2.589655559790 124.34624451 180.00450584 C 4 3 2 2.715392407257 124.59791089 179.99938971 C 5 4 3 2.589680174990 124.60652987 179.99998829 C 6 5 4 2.730289936357 124.33498979 180.00059226 C 7 6 5 2.564178534287 124.73866395 179.99546470 H 1 2 3 2.078863999726 121.61215583 180.00050832 H 1 2 3 2.083474451748 121.17355725 0.00000000 H 2 1 3 2.088995460052 118.94739161 179.99952021 H 3 2 1 2.089373346981 117.06254298 0.00000000 H 4 3 2 2.089575243781 118.38665086 0.00000000 H 5 4 3 2.089568761297 116.99614668 0.00000000 H 6 5 4 2.089362962506 118.58012638 0.00000000 H 7 6 5 2.089013456564 116.30051316 0.00000000 H 8 7 6 2.083495360025 121.15561206 0.00000000 H 8 7 6 2.078840652195 121.63070517 179.99951781 --------------------- 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 ... 2575 Total number of primitive shell pairs ... 10865 Primitive shell pairs kept ... 6652 la=0 lb=0: 848 shell pairs la=1 lb=0: 962 shell pairs la=1 lb=1: 289 shell pairs la=2 lb=0: 284 shell pairs la=2 lb=1: 166 shell pairs la=2 lb=2: 26 shell pairs Checking whether 4 symmetric matrices of dimension 162 fit in memory :Max Core in MB = 4096.00 MB in use = 6.82 MB left = 4089.18 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= 295.407431459626 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.024e-03 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 80724 Total number of batches ... 1269 Average number of points per batch ... 63 Average number of grid points per atom ... 4485 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 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 .... 295.4074314596 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 9.4 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 -310.1591739806627288 0.00e+00 3.18e-05 1.52e-04 1.18e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -310.1591741340446902 -1.53e-07 1.23e-05 5.82e-05 1.47e-05 0.1 3 -310.1591741423437156 -8.30e-09 6.43e-06 3.12e-05 1.71e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 3 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -310.15917414484926 Eh -8439.86020 eV Components: Nuclear Repulsion : 295.40743145962648 Eh 8038.44488 eV Electronic Energy : -605.56660560447574 Eh -16478.30508 eV One Electron Energy: -1001.16958496376628 Eh -27243.20942 eV Two Electron Energy: 395.60297935929054 Eh 10764.90435 eV Virial components: Potential Energy : -616.64473827022812 Eh -16779.75639 eV Kinetic Energy : 306.48556412537886 Eh 8339.89619 eV Virial Ratio : 2.01198624160310 DFT components: N(Alpha) : 29.000023005052 electrons N(Beta) : 29.000023005052 electrons N(Total) : 58.000046010104 electrons E(X) : -44.592064373130 Eh E(C) : -1.876990167814 Eh E(XC) : -46.469054540943 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.2990e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1165e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.4253e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.6380e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7104e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.7815e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.907944 -269.6089 1 2.0000 -9.907895 -269.6075 2 2.0000 -9.907769 -269.6041 3 2.0000 -9.907739 -269.6033 4 2.0000 -9.907185 -269.5882 5 2.0000 -9.907110 -269.5862 6 2.0000 -9.901071 -269.4218 7 2.0000 -9.901008 -269.4201 8 2.0000 -0.742591 -20.2069 9 2.0000 -0.718313 -19.5463 10 2.0000 -0.681615 -18.5477 11 2.0000 -0.635004 -17.2793 12 2.0000 -0.564443 -15.3593 13 2.0000 -0.506819 -13.7913 14 2.0000 -0.499963 -13.6047 15 2.0000 -0.485081 -13.1997 16 2.0000 -0.430982 -11.7276 17 2.0000 -0.422015 -11.4836 18 2.0000 -0.395530 -10.7629 19 2.0000 -0.374685 -10.1957 20 2.0000 -0.351094 -9.5538 21 2.0000 -0.339882 -9.2487 22 2.0000 -0.323749 -8.8097 23 2.0000 -0.314942 -8.5700 24 2.0000 -0.309897 -8.4327 25 2.0000 -0.304387 -8.2828 26 2.0000 -0.285610 -7.7718 27 2.0000 -0.240661 -6.5487 28 2.0000 -0.182844 -4.9754 29 0.0000 -0.095116 -2.5882 30 0.0000 -0.026501 -0.7211 31 0.0000 0.027189 0.7399 32 0.0000 0.035394 0.9631 33 0.0000 0.050690 1.3794 34 0.0000 0.062355 1.6968 35 0.0000 0.065535 1.7833 36 0.0000 0.067893 1.8475 37 0.0000 0.088715 2.4141 38 0.0000 0.097935 2.6649 39 0.0000 0.108092 2.9413 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.049748 1 C : -0.013350 2 C : -0.003305 3 C : 0.001261 4 C : 0.001126 5 C : -0.003125 6 C : -0.013358 7 C : -0.049631 8 H : 0.036564 9 H : 0.029227 10 H : 0.004591 11 H : -0.002873 12 H : -0.002423 13 H : -0.002425 14 H : -0.002883 15 H : 0.004577 16 H : 0.029213 17 H : 0.036561 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.138797 s : 3.138797 pz : 0.966489 p : 2.888733 px : 0.959615 py : 0.962630 dz2 : 0.002613 d : 0.022217 dxz : 0.005187 dyz : 0.003002 dx2y2 : 0.006008 dxy : 0.005407 1 C s : 3.153395 s : 3.153395 pz : 0.945099 p : 2.827051 px : 0.939152 py : 0.942800 dz2 : 0.003850 d : 0.032904 dxz : 0.008255 dyz : 0.003918 dx2y2 : 0.008508 dxy : 0.008372 2 C s : 3.178507 s : 3.178507 pz : 0.942652 p : 2.793288 px : 0.911756 py : 0.938879 dz2 : 0.003639 d : 0.031510 dxz : 0.007949 dyz : 0.003855 dx2y2 : 0.008015 dxy : 0.008053 3 C s : 3.179963 s : 3.179963 pz : 0.941189 p : 2.786883 px : 0.908251 py : 0.937443 dz2 : 0.003659 d : 0.031894 dxz : 0.008111 dyz : 0.003864 dx2y2 : 0.008062 dxy : 0.008198 4 C s : 3.179997 s : 3.179997 pz : 0.941234 p : 2.786984 px : 0.908263 py : 0.937488 dz2 : 0.003658 d : 0.031893 dxz : 0.008110 dyz : 0.003864 dx2y2 : 0.008063 dxy : 0.008197 5 C s : 3.178482 s : 3.178482 pz : 0.942578 p : 2.793133 px : 0.911751 py : 0.938804 dz2 : 0.003639 d : 0.031510 dxz : 0.007949 dyz : 0.003855 dx2y2 : 0.008013 dxy : 0.008053 6 C s : 3.153410 s : 3.153410 pz : 0.945118 p : 2.827046 px : 0.939106 py : 0.942822 dz2 : 0.003849 d : 0.032902 dxz : 0.008256 dyz : 0.003918 dx2y2 : 0.008507 dxy : 0.008373 7 C s : 3.138766 s : 3.138766 pz : 0.966477 p : 2.888649 px : 0.959552 py : 0.962620 dz2 : 0.002611 d : 0.022217 dxz : 0.005189 dyz : 0.003000 dx2y2 : 0.006008 dxy : 0.005409 8 H s : 0.940237 s : 0.940237 pz : 0.005754 p : 0.023200 px : 0.011488 py : 0.005957 9 H s : 0.947611 s : 0.947611 pz : 0.009278 p : 0.023161 px : 0.004277 py : 0.009607 10 H s : 0.973159 s : 0.973159 pz : 0.009091 p : 0.022249 px : 0.003692 py : 0.009466 11 H s : 0.980468 s : 0.980468 pz : 0.009208 p : 0.022404 px : 0.003624 py : 0.009572 12 H s : 0.979980 s : 0.979980 pz : 0.009185 p : 0.022443 px : 0.003702 py : 0.009556 13 H s : 0.979982 s : 0.979982 pz : 0.009185 p : 0.022443 px : 0.003702 py : 0.009556 14 H s : 0.980479 s : 0.980479 pz : 0.009208 p : 0.022404 px : 0.003624 py : 0.009572 15 H s : 0.973173 s : 0.973173 pz : 0.009091 p : 0.022249 px : 0.003693 py : 0.009466 16 H s : 0.947627 s : 0.947627 pz : 0.009277 p : 0.023161 px : 0.004278 py : 0.009606 17 H s : 0.940240 s : 0.940240 pz : 0.005755 p : 0.023200 px : 0.011486 py : 0.005958 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.054446 1 C : -0.037741 2 C : -0.030031 3 C : -0.031600 4 C : -0.031651 5 C : -0.029930 6 C : -0.037749 7 C : -0.054390 8 H : 0.030222 9 H : 0.027248 10 H : 0.033321 11 H : 0.031248 12 H : 0.031738 13 H : 0.031732 14 H : 0.031246 15 H : 0.033313 16 H : 0.027250 17 H : 0.030220 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.901558 s : 2.901558 pz : 1.014868 p : 3.090740 px : 1.058613 py : 1.017259 dz2 : 0.007029 d : 0.062148 dxz : 0.014104 dyz : 0.008498 dx2y2 : 0.017709 dxy : 0.014808 1 C s : 2.878280 s : 2.878280 pz : 1.002034 p : 3.070370 px : 1.063092 py : 1.005243 dz2 : 0.009935 d : 0.089091 dxz : 0.021812 dyz : 0.010411 dx2y2 : 0.024551 dxy : 0.022381 2 C s : 2.879108 s : 2.879108 pz : 1.006560 p : 3.065330 px : 1.049270 py : 1.009500 dz2 : 0.009494 d : 0.085593 dxz : 0.020797 dyz : 0.010384 dx2y2 : 0.023560 dxy : 0.021358 3 C s : 2.876104 s : 2.876104 pz : 1.007279 p : 3.068428 px : 1.050966 py : 1.010183 dz2 : 0.009607 d : 0.087069 dxz : 0.021317 dyz : 0.010415 dx2y2 : 0.023889 dxy : 0.021841 4 C s : 2.876110 s : 2.876110 pz : 1.007300 p : 3.068475 px : 1.050971 py : 1.010203 dz2 : 0.009607 d : 0.087066 dxz : 0.021315 dyz : 0.010415 dx2y2 : 0.023892 dxy : 0.021838 5 C s : 2.879102 s : 2.879102 pz : 1.006517 p : 3.065236 px : 1.049259 py : 1.009459 dz2 : 0.009493 d : 0.085591 dxz : 0.020799 dyz : 0.010384 dx2y2 : 0.023555 dxy : 0.021361 6 C s : 2.878275 s : 2.878275 pz : 1.002031 p : 3.070383 px : 1.063112 py : 1.005240 dz2 : 0.009934 d : 0.089091 dxz : 0.021813 dyz : 0.010410 dx2y2 : 0.024552 dxy : 0.022383 7 C s : 2.901548 s : 2.901548 pz : 1.014845 p : 3.090694 px : 1.058612 py : 1.017237 dz2 : 0.007026 d : 0.062148 dxz : 0.014107 dyz : 0.008494 dx2y2 : 0.017710 dxy : 0.014811 8 H s : 0.901949 s : 0.901949 pz : 0.016787 p : 0.067829 px : 0.033619 py : 0.017422 9 H s : 0.905172 s : 0.905172 pz : 0.027987 p : 0.067581 px : 0.010562 py : 0.029032 10 H s : 0.902253 s : 0.902253 pz : 0.026458 p : 0.064426 px : 0.010361 py : 0.027607 11 H s : 0.903112 s : 0.903112 pz : 0.027125 p : 0.065640 px : 0.010254 py : 0.028261 12 H s : 0.902759 s : 0.902759 pz : 0.027013 p : 0.065503 px : 0.010335 py : 0.028155 13 H s : 0.902763 s : 0.902763 pz : 0.027015 p : 0.065505 px : 0.010334 py : 0.028156 14 H s : 0.903114 s : 0.903114 pz : 0.027124 p : 0.065639 px : 0.010255 py : 0.028260 15 H s : 0.902263 s : 0.902263 pz : 0.026459 p : 0.064423 px : 0.010359 py : 0.027606 16 H s : 0.905174 s : 0.905174 pz : 0.027985 p : 0.067576 px : 0.010561 py : 0.029030 17 H s : 0.901951 s : 0.901951 pz : 0.016790 p : 0.067829 px : 0.033613 py : 0.017426 ***************************** * 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 6.0497 6.0000 -0.0497 3.9091 3.9091 -0.0000 1 C 6.0133 6.0000 -0.0133 4.0135 4.0135 -0.0000 2 C 6.0033 6.0000 -0.0033 3.8679 3.8679 -0.0000 3 C 5.9987 6.0000 0.0013 3.8633 3.8633 -0.0000 4 C 5.9989 6.0000 0.0011 3.8633 3.8633 -0.0000 5 C 6.0031 6.0000 -0.0031 3.8678 3.8678 -0.0000 6 C 6.0134 6.0000 -0.0134 4.0135 4.0135 -0.0000 7 C 6.0496 6.0000 -0.0496 3.9090 3.9090 0.0000 8 H 0.9634 1.0000 0.0366 0.9747 0.9747 -0.0000 9 H 0.9708 1.0000 0.0292 0.9829 0.9829 -0.0000 10 H 0.9954 1.0000 0.0046 0.9851 0.9851 0.0000 11 H 1.0029 1.0000 -0.0029 0.9944 0.9944 0.0000 12 H 1.0024 1.0000 -0.0024 0.9941 0.9941 -0.0000 13 H 1.0024 1.0000 -0.0024 0.9941 0.9941 -0.0000 14 H 1.0029 1.0000 -0.0029 0.9944 0.9944 0.0000 15 H 0.9954 1.0000 0.0046 0.9851 0.9851 -0.0000 16 H 0.9708 1.0000 0.0292 0.9829 0.9829 -0.0000 17 H 0.9634 1.0000 0.0366 0.9747 0.9747 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8334 B( 0-C , 3-C ) : 0.1172 B( 0-C , 8-H ) : 0.9429 B( 0-C , 9-H ) : 0.9473 B( 1-C , 2-C ) : 1.1687 B( 1-C , 10-H ) : 0.9563 B( 2-C , 3-C ) : 1.6033 B( 2-C , 5-C ) : 0.1017 B( 2-C , 11-H ) : 0.9608 B( 3-C , 4-C ) : 1.1775 B( 3-C , 12-H ) : 0.9634 B( 4-C , 5-C ) : 1.6033 B( 4-C , 7-C ) : 0.1172 B( 4-C , 13-H ) : 0.9634 B( 5-C , 6-C ) : 1.1687 B( 5-C , 14-H ) : 0.9608 B( 6-C , 7-C ) : 1.8334 B( 6-C , 15-H ) : 0.9563 B( 7-C , 16-H ) : 0.9473 B( 7-C , 17-H ) : 0.9430 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 0 sec Total time .... 0.968 sec Sum of individual times .... 0.869 sec ( 89.8%) SCF preparation .... 0.489 sec ( 50.6%) Fock matrix formation .... 0.302 sec ( 31.2%) Startup .... 0.001 sec ( 0.5% of F) Split-RI-J .... 0.109 sec ( 36.0% of F) XC integration .... 0.226 sec ( 74.8% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.067 sec ( 29.5% of XC) Density eval. .... 0.034 sec ( 14.8% of XC) XC-Functional eval. .... 0.013 sec ( 5.9% of XC) XC-Potential eval. .... 0.048 sec ( 21.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.004 sec ( 0.4%) Total Energy calculation .... 0.002 sec ( 0.2%) Population analysis .... 0.031 sec ( 3.2%) Orbital Transformation .... 0.007 sec ( 0.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.009 sec ( 0.9%) SOSCF solution .... 0.025 sec ( 2.5%) Finished LeanSCF after 1.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.013862706 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.173036850610 ------------------------- -------------------- *** 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 ... -0.000085 -0.000063 0.037858 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 : -310.1591741448492598 Eh Basis : AO X Y Z Electronic contribution: -0.001289806 -0.000762054 0.000765656 Nuclear contribution : 0.000826823 0.000611382 -0.000608814 ----------------------------------------- Total Dipole Moment : -0.000462983 -0.000150672 0.000156842 ----------------------------------------- Magnitude (a.u.) : 0.000511521 Magnitude (Debye) : 0.001300184 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.645880 0.018738 0.018210 Rotational constants in MHz : 19363.008344 561.765408 545.926816 Dipole components along the rotational axes: x,y,z [a.u.] : -0.000472 0.000196 0.000000 x,y,z [Debye]: -0.001200 0.000499 0.000000 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 ... 34.682 sec (= 0.578 min) Startup calculation ... 7.964 sec (= 0.133 min) 23.0 % SCF iterations ... 17.771 sec (= 0.296 min) 51.2 % Property calculations ... 0.611 sec (= 0.010 min) 1.8 % SCF Gradient evaluation ... 8.313 sec (= 0.139 min) 24.0 % Geometry relaxation ... 0.023 sec (= 0.000 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 39 seconds 911 msec