***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ###### ,####, ## ## ## ,#' ## #' '# # #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# '#######' ## ## '#######' #' '# #####' # '####' ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship and core code : Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 5.0.3 - RELEASE - With contributions from (in alphabetic order): 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 : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Marcus Kettner : VPT2 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : Initial AUTO-CI Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF 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) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, nearIR, NL-DFT gradient (VV10), updates on ESD, ML-optimized integration grids 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: 5.1.0 For citations please refer to: https://tddft.org/programs/libxc/ 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 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED Core in use : Zen Copyright (c) 2011-2014, The OpenBLAS Project *************************************** The coordinates will be read from file: int.xyz *************************************** ================================================================================ ----- 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 F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD INFO : the flag for use of the SHARK integral package has been found! ================================================================================ INPUT FILE ================================================================================ NAME = orca.in | 1> ! B3LYP DEF2-SVP OPT FREQ RIJCOSX TightSCF | 2> | 3> %pal | 4> nprocs 32 # Number of cores to use | 5> end | 6> | 7> * xyzfile 0 1 int.xyz | 8> | 9> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... Z-matrix Internals Initial Hessian InHess .... Almoef's Model 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 new redundant internal coordinates Making redundant internal coordinates ... (new redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done Small eigenvalue found = 2.205e-02 The first mode is .... 28 The number of degrees of freedom .... 42 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(O 1,C 0) 1.3900 0.559563 2. B(C 2,O 1) 1.3686 0.605470 3. B(C 3,C 2) 1.3744 0.661545 4. B(C 4,C 3) 1.3961 0.611042 5. B(C 5,C 4) 1.3763 0.656956 6. B(C 6,C 5) 1.3790 0.650661 7. B(C 7,C 2) 1.3836 0.639675 8. B(C 7,C 6) 1.3833 0.640265 9. B(H 8,C 0) 1.0973 0.350511 10. B(H 9,C 0) 1.1295 0.311473 11. B(H 10,C 0) 1.1151 0.328322 12. B(H 11,C 3) 1.0693 0.388601 13. B(H 12,C 4) 1.0819 0.370962 14. B(H 13,C 5) 1.0840 0.368115 15. B(H 14,C 6) 1.0817 0.371232 16. B(H 15,C 7) 1.0942 0.354534 17. A(H 9,C 0,H 10) 110.8943 0.280278 18. A(H 8,C 0,H 10) 107.2331 0.285459 19. A(O 1,C 0,H 8) 115.2319 0.343174 20. A(O 1,C 0,H 10) 108.5506 0.339439 21. A(H 8,C 0,H 9) 107.6881 0.283130 22. A(O 1,C 0,H 9) 107.2636 0.336471 23. A(C 0,O 1,C 2) 126.9169 0.418847 24. A(C 3,C 2,C 7) 117.3293 0.441654 25. A(O 1,C 2,C 7) 117.7922 0.431810 26. A(O 1,C 2,C 3) 124.8785 0.434428 27. A(C 2,C 3,C 4) 120.5096 0.438017 28. A(C 2,C 3,H 11) 118.0648 0.361469 29. A(C 4,C 3,H 11) 121.4256 0.356615 30. A(C 5,C 4,H 12) 119.4593 0.358195 31. A(C 3,C 4,H 12) 118.7347 0.353816 32. A(C 3,C 4,C 5) 121.8059 0.437468 33. A(C 4,C 5,C 6) 117.7170 0.442458 34. A(C 6,C 5,H 13) 120.8863 0.357141 35. A(C 4,C 5,H 13) 121.3967 0.357726 36. A(C 7,C 6,H 14) 122.8288 0.356675 37. A(C 5,C 6,H 14) 116.8045 0.357653 38. A(C 5,C 6,C 7) 120.3668 0.440405 39. A(C 6,C 7,H 15) 118.2000 0.353901 40. A(C 2,C 7,H 15) 119.5285 0.353846 41. A(C 2,C 7,C 6) 122.2715 0.439054 42. D(C 2,O 1,C 0,H 9) 138.4575 0.025004 43. D(C 2,O 1,C 0,H 10) -101.6599 0.025004 44. D(C 2,O 1,C 0,H 8) 18.5782 0.025004 45. D(C 7,C 2,O 1,C 0) -179.9583 0.026807 46. D(C 3,C 2,O 1,C 0) 0.0482 0.026807 47. D(C 4,C 3,C 2,O 1) 179.9569 0.030549 48. D(C 4,C 3,C 2,C 7) -0.0367 0.030549 49. D(H 11,C 3,C 2,O 1) 0.0147 0.030549 50. D(H 11,C 3,C 2,C 7) -179.9789 0.030549 51. D(H 12,C 4,C 3,H 11) -0.0857 0.025792 52. D(H 12,C 4,C 3,C 2) 179.9741 0.025792 53. D(C 5,C 4,C 3,H 11) 179.9974 0.025792 54. D(C 5,C 4,C 3,C 2) 0.0571 0.025792 55. D(C 6,C 5,C 4,H 12) -179.9736 0.030096 56. D(C 6,C 5,C 4,C 3) -0.0572 0.030096 57. D(H 13,C 5,C 4,H 12) 0.0533 0.030096 58. D(H 13,C 5,C 4,C 3) 179.9697 0.030096 59. D(H 14,C 6,C 5,H 13) -0.0017 0.029481 60. D(H 14,C 6,C 5,C 4) -179.9750 0.029481 61. D(C 7,C 6,C 5,H 13) -179.9870 0.029481 62. D(C 7,C 6,C 5,C 4) 0.0398 0.029481 63. D(H 15,C 7,C 6,H 14) 0.0289 0.028484 64. D(H 15,C 7,C 6,C 5) -179.9868 0.028484 65. D(C 2,C 7,C 6,H 14) 179.9930 0.028484 66. D(C 2,C 7,C 6,C 5) -0.0227 0.028484 67. D(H 15,C 7,C 2,C 3) 179.9841 0.028428 68. D(H 15,C 7,C 2,O 1) -0.0099 0.028428 69. D(C 6,C 7,C 2,C 3) 0.0204 0.028428 70. D(C 6,C 7,C 2,O 1) -179.9736 0.028428 ----------------------------------------------------------------- Number of atoms .... 16 Number of degrees of freedom .... 70 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 10.190000 6.798000 7.569000 O 9.171000 7.466000 8.238000 C 7.869000 7.593000 7.836000 C 7.349000 7.066000 6.678000 C 6.003000 7.251000 6.357000 C 5.153000 7.960000 7.175000 C 5.674000 8.489000 8.337000 C 7.008000 8.304000 8.653000 H 10.005000 6.609000 6.504000 H 11.118000 7.437000 7.648000 H 10.346000 5.808000 8.058000 H 8.004000 6.514000 6.038000 H 5.624000 6.824000 5.438000 H 4.109000 8.100000 6.919000 H 4.993000 9.043000 8.969000 H 7.384000 8.739000 9.584000 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 19.256309 12.846358 14.303337 1 O 8.0000 0 15.999 17.330678 14.108695 15.567564 2 C 6.0000 0 12.011 14.870255 14.348691 14.807894 3 C 6.0000 0 12.011 13.887597 13.352805 12.619591 4 C 6.0000 0 12.011 11.344026 13.702404 12.012989 5 C 6.0000 0 12.011 9.737759 15.042220 13.558785 6 C 6.0000 0 12.011 10.722306 16.041885 15.754647 7 C 6.0000 0 12.011 13.243201 15.692286 16.351800 8 H 1.0000 0 1.008 18.906710 12.489200 12.290779 9 H 1.0000 0 1.008 21.009975 14.053893 14.452625 10 H 1.0000 0 1.008 19.551107 10.975529 15.227413 11 H 1.0000 0 1.008 15.125368 12.309676 11.410166 12 H 1.0000 0 1.008 10.627820 12.895491 10.276331 13 H 1.0000 0 1.008 7.764885 15.306782 13.075015 14 H 1.0000 0 1.008 9.435403 17.088793 16.948954 15 H 1.0000 0 1.008 13.953738 16.514317 18.111135 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.390016546664 0.00000000 0.00000000 C 2 1 0 1.368552885350 126.91694703 0.00000000 C 3 2 1 1.374442796191 124.87853427 0.04816801 C 4 3 2 1.396059454321 120.50958028 179.95687420 C 5 4 3 1.376337531276 121.80590516 0.05714506 C 6 5 4 1.378958302488 117.71697023 359.94279764 C 7 6 5 1.383342690731 120.36675651 0.03976221 H 1 2 3 1.097347255886 115.23187495 18.57821785 H 1 2 3 1.129489265111 107.26360910 138.45754571 H 1 2 3 1.115148868986 108.55055591 258.34010432 H 4 3 2 1.069265635845 118.06482616 0.00000000 H 5 4 3 1.081910809633 118.73472249 179.97408878 H 6 5 4 1.084007380049 121.39669081 179.96966815 H 7 6 5 1.081712068898 116.80447137 180.02500205 H 8 7 6 1.094240375786 118.20001946 180.01319031 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.626750594814 0.00000000 0.00000000 C 2 1 0 2.586190153099 126.91694703 0.00000000 C 3 2 1 2.597320471541 124.87853427 0.04816801 C 4 3 2 2.638170035339 120.50958028 179.95687420 C 5 4 3 2.600901001950 121.80590516 0.05714506 C 6 5 4 2.605853541799 117.71697023 359.94279764 C 7 6 5 2.614138834844 120.36675651 0.03976221 H 1 2 3 2.073685787434 115.23187495 18.57821785 H 1 2 3 2.134425382263 107.26360910 138.45754571 H 1 2 3 2.107325960935 108.55055591 258.34010432 H 4 3 2 2.020619216161 118.06482616 0.00000000 H 5 4 3 2.044515131535 118.73472249 179.97408878 H 6 5 4 2.048477075441 121.39669081 179.96966815 H 7 6 5 2.044139565975 116.80447137 180.02500205 H 8 7 6 2.067814634914 118.20001946 180.01319031 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1O basis set group => 2 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 => 3 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1O basis set group => 2 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 => 3 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- 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 ------------------------------------------------------------------------------ Reading SHARK input file orca.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 16 Number of basis functions ... 152 Number of shells ... 72 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 480 # of shells in Aux-J ... 160 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 Organizing shell pair data ... done ( 0.3 sec) Shell pair information Total number of shell pairs ... 2628 Shell pairs after pre-screening ... 2454 Total number of primitive shell pairs ... 9444 Primitive shell pairs kept ... 6542 la=0 lb=0: 768 shell pairs la=1 lb=0: 895 shell pairs la=1 lb=1: 280 shell pairs la=2 lb=0: 299 shell pairs la=2 lb=1: 178 shell pairs la=2 lb=2: 34 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 345.731296373611 Eh SHARK setup successfully completed in 5.2 seconds Maximum memory used throughout the entire GTOINT-calculation: 11.2 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF NL short-range parameter .... 4.800000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 480 RIJ-COSX (HFX calculated with COS-X)).... on 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 .... 152 Nuclear Repulsion ENuc .... 345.7312963736 Eh Convergence Acceleration: 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 Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 20 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 16 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold I (grad. norm) .... 1.000e-05 Converg. threshold II (energy diff.) .... 1.000e-08 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 0.010 NR start threshold (gradient norm) .... 0.001 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Orbital update algorithm .... Taylor White noise on init. David. guess .... on Maximum white noise .... 0.010 Quad. conv. algorithm .... NR SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 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 Fernandez-Rico CNVRico .... off 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 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.455e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 3.800 sec Total time needed ... 3.899 sec Time for model grid setup = 3.181 sec ------------------------------ 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) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 57.998082009 EX = -46.586070539 EC = -1.940146655 EX+EC = -48.526217194 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 ( 3.2 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 74031 Total number of batches ... 1167 Average number of points per batch ... 63 Average number of grid points per atom ... 4627 Time for grid setup = 0.691 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 9451 Total number of batches ... 153 Average number of points per batch ... 61 Average number of grid points per atom ... 591 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20520 Total number of batches ... 328 Average number of points per batch ... 62 Average number of grid points per atom ... 1282 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 45168 Total number of batches ... 714 Average number of points per batch ... 63 Average number of grid points per atom ... 2823 UseSFitting ... on Time for X-Grid setup = 1.516 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -346.1191860333 0.000000000000 0.05700109 0.00274881 0.1490388 0.7000 1 -346.1990231885 -0.079837155171 0.03718077 0.00194150 0.0716093 0.7000 ***Turning on DIIS*** 2 -346.2342896067 -0.035266418227 0.06169546 0.00348658 0.0323011 0.0000 3 -346.2850010167 -0.050711409984 0.02533477 0.00112506 0.0423945 0.0000 4 -346.2977276090 -0.012726592341 0.00773532 0.00030933 0.0073563 0.0000 5 -346.2982923292 -0.000564720184 0.00297727 0.00012667 0.0034169 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 6 -346.29834045 -0.0000481254 0.000217 0.000217 0.001118 0.000044 *** Restarting incremental Fock matrix formation *** 7 -346.29833030 0.0000101506 0.000092 0.000365 0.000583 0.000030 8 -346.29833012 0.0000001887 0.000239 0.000428 0.000318 0.000011 9 -346.29833083 -0.0000007134 0.000037 0.000098 0.000115 0.000006 10 -346.29833082 0.0000000047 0.000026 0.000026 0.000063 0.000002 11 -346.29833086 -0.0000000397 0.000004 0.000009 0.000016 0.000001 12 -346.29833086 0.0000000017 0.000004 0.000005 0.000010 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Old exchange energy = -9.466024453 Eh New exchange energy = -9.466026881 Eh Exchange energy change after final integration = -0.000002427 Eh Total energy after final integration = -346.298333288 Eh Final COS-X integration done in = 0.508 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -346.29833329 Eh -9423.25672 eV Components: Nuclear Repulsion : 345.73129637 Eh 9407.82686 eV Electronic Energy : -692.02962966 Eh -18831.08358 eV One Electron Energy: -1152.98260266 Eh -31374.25165 eV Two Electron Energy: 460.95297299 Eh 12543.16808 eV Max COSX asymmetry : 0.00000348 Eh 0.00009 eV Virial components: Potential Energy : -689.32404304 Eh -18757.46082 eV Kinetic Energy : 343.02570975 Eh 9334.20410 eV Virial Ratio : 2.00954046 DFT components: N(Alpha) : 29.000001276657 electrons N(Beta) : 29.000001276657 electrons N(Total) : 58.000002553314 electrons E(X) : -37.588915788743 Eh E(C) : -2.292722433481 Eh E(XC) : -39.881638222224 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.2724e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.3535e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 6.0291e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7776e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.153937 -521.2051 1 2.0000 -10.246732 -278.8277 2 2.0000 -10.241238 -278.6782 3 2.0000 -10.182547 -277.0812 4 2.0000 -10.180484 -277.0251 5 2.0000 -10.177214 -276.9361 6 2.0000 -10.175647 -276.8934 7 2.0000 -10.172611 -276.8108 8 2.0000 -1.050420 -28.5834 9 2.0000 -0.848006 -23.0754 10 2.0000 -0.754135 -20.5211 11 2.0000 -0.735507 -20.0142 12 2.0000 -0.685689 -18.6585 13 2.0000 -0.605309 -16.4713 14 2.0000 -0.581816 -15.8320 15 2.0000 -0.538332 -14.6488 16 2.0000 -0.485218 -13.2034 17 2.0000 -0.476523 -12.9669 18 2.0000 -0.467113 -12.7108 19 2.0000 -0.440783 -11.9943 20 2.0000 -0.420473 -11.4417 21 2.0000 -0.410826 -11.1792 22 2.0000 -0.381124 -10.3709 23 2.0000 -0.364599 -9.9213 24 2.0000 -0.351765 -9.5720 25 2.0000 -0.318326 -8.6621 26 2.0000 -0.313784 -8.5385 27 2.0000 -0.250554 -6.8179 28 2.0000 -0.221297 -6.0218 29 0.0000 -0.001821 -0.0496 30 0.0000 0.015089 0.4106 31 0.0000 0.060248 1.6394 32 0.0000 0.077082 2.0975 33 0.0000 0.101886 2.7725 34 0.0000 0.116873 3.1803 35 0.0000 0.124162 3.3786 36 0.0000 0.130793 3.5591 37 0.0000 0.136640 3.7182 38 0.0000 0.161260 4.3881 39 0.0000 0.172030 4.6812 40 0.0000 0.190337 5.1793 41 0.0000 0.257388 7.0039 42 0.0000 0.294762 8.0209 43 0.0000 0.300759 8.1841 44 0.0000 0.314978 8.5710 45 0.0000 0.337459 9.1827 46 0.0000 0.371521 10.1096 47 0.0000 0.404904 11.0180 48 0.0000 0.413429 11.2500 49 0.0000 0.420331 11.4378 50 0.0000 0.438752 11.9391 51 0.0000 0.455007 12.3814 52 0.0000 0.467420 12.7192 53 0.0000 0.483421 13.1546 54 0.0000 0.496708 13.5161 55 0.0000 0.504311 13.7230 56 0.0000 0.532857 14.4998 57 0.0000 0.543415 14.7871 58 0.0000 0.558774 15.2050 59 0.0000 0.577080 15.7032 60 0.0000 0.603053 16.4099 61 0.0000 0.613676 16.6990 62 0.0000 0.617920 16.8145 63 0.0000 0.629739 17.1361 64 0.0000 0.642903 17.4943 65 0.0000 0.652589 17.7579 66 0.0000 0.660425 17.9711 67 0.0000 0.667989 18.1769 68 0.0000 0.686350 18.6765 69 0.0000 0.708794 19.2873 70 0.0000 0.727090 19.7851 71 0.0000 0.733965 19.9722 72 0.0000 0.742582 20.2067 73 0.0000 0.765325 20.8255 74 0.0000 0.785299 21.3691 75 0.0000 0.794548 21.6208 76 0.0000 0.828019 22.5315 77 0.0000 0.861703 23.4481 78 0.0000 0.934219 25.4214 79 0.0000 0.978088 26.6151 80 0.0000 1.014449 27.6046 81 0.0000 1.084417 29.5085 82 0.0000 1.148021 31.2392 83 0.0000 1.172734 31.9117 84 0.0000 1.202794 32.7297 85 0.0000 1.241897 33.7937 86 0.0000 1.253144 34.0998 87 0.0000 1.263118 34.3712 88 0.0000 1.286052 34.9952 89 0.0000 1.305979 35.5375 90 0.0000 1.321333 35.9553 91 0.0000 1.328902 36.1613 92 0.0000 1.476048 40.1653 93 0.0000 1.505485 40.9663 94 0.0000 1.509571 41.0775 95 0.0000 1.530406 41.6445 96 0.0000 1.612780 43.8860 97 0.0000 1.673592 45.5407 98 0.0000 1.676590 45.6223 99 0.0000 1.687612 45.9223 100 0.0000 1.721472 46.8436 101 0.0000 1.741609 47.3916 102 0.0000 1.757238 47.8169 103 0.0000 1.758584 47.8535 104 0.0000 1.774356 48.2827 105 0.0000 1.787251 48.6336 106 0.0000 1.800912 49.0053 107 0.0000 1.805221 49.1226 108 0.0000 1.815168 49.3932 109 0.0000 1.828915 49.7673 110 0.0000 1.864364 50.7319 111 0.0000 1.884746 51.2865 112 0.0000 1.936412 52.6925 113 0.0000 1.956443 53.2375 114 0.0000 1.975285 53.7502 115 0.0000 2.000472 54.4356 116 0.0000 2.021152 54.9983 117 0.0000 2.050166 55.7879 118 0.0000 2.102879 57.2222 119 0.0000 2.156169 58.6723 120 0.0000 2.157756 58.7155 121 0.0000 2.190127 59.5964 122 0.0000 2.210959 60.1633 123 0.0000 2.241140 60.9845 124 0.0000 2.281158 62.0735 125 0.0000 2.301600 62.6297 126 0.0000 2.325210 63.2722 127 0.0000 2.334859 63.5347 128 0.0000 2.361283 64.2538 129 0.0000 2.361956 64.2721 130 0.0000 2.384513 64.8859 131 0.0000 2.535587 68.9968 132 0.0000 2.599657 70.7403 133 0.0000 2.625514 71.4439 134 0.0000 2.633258 71.6546 135 0.0000 2.661193 72.4147 136 0.0000 2.698646 73.4339 137 0.0000 2.735927 74.4483 138 0.0000 2.750149 74.8354 139 0.0000 2.761782 75.1519 140 0.0000 2.838863 77.2494 141 0.0000 2.884095 78.4802 142 0.0000 2.918904 79.4274 143 0.0000 2.933422 79.8225 144 0.0000 2.997876 81.5764 145 0.0000 3.041117 82.7530 146 0.0000 3.090605 84.0996 147 0.0000 3.132823 85.2485 148 0.0000 3.242422 88.2308 149 0.0000 3.434737 93.4640 150 0.0000 3.556960 96.7898 151 0.0000 3.757833 102.2558 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.174802 1 O : -0.324580 2 C : 0.267119 3 C : -0.077374 4 C : 0.031605 5 C : 0.019755 6 C : 0.024855 7 C : -0.030119 8 H : 0.016107 9 H : 0.035685 10 H : 0.024235 11 H : -0.050765 12 H : -0.028303 13 H : -0.030308 14 H : -0.025678 15 H : -0.027035 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.009307 s : 3.009307 pz : 0.955079 p : 2.760097 px : 0.850477 py : 0.954541 dz2 : 0.012380 d : 0.055794 dxz : 0.009979 dyz : 0.007626 dx2y2 : 0.011634 dxy : 0.014175 1 O s : 3.711511 s : 3.711511 pz : 1.676951 p : 4.597349 px : 1.213652 py : 1.706746 dz2 : 0.002124 d : 0.015720 dxz : 0.004872 dyz : 0.002243 dx2y2 : 0.003266 dxy : 0.003214 2 C s : 2.906269 s : 2.906269 pz : 0.980012 p : 2.750684 px : 0.792168 py : 0.978504 dz2 : 0.014025 d : 0.075928 dxz : 0.020789 dyz : 0.007774 dx2y2 : 0.016532 dxy : 0.016807 3 C s : 3.232181 s : 3.232181 pz : 0.949532 p : 2.810947 px : 0.872103 py : 0.989312 dz2 : 0.007104 d : 0.034246 dxz : 0.010399 dyz : 0.004847 dx2y2 : 0.004866 dxy : 0.007030 4 C s : 3.149555 s : 3.149555 pz : 0.882395 p : 2.781926 px : 0.942229 py : 0.957302 dz2 : 0.007202 d : 0.036914 dxz : 0.009980 dyz : 0.004395 dx2y2 : 0.007487 dxy : 0.007850 5 C s : 3.150077 s : 3.150077 pz : 0.975678 p : 2.793702 px : 0.816810 py : 1.001213 dz2 : 0.009045 d : 0.036466 dxz : 0.009463 dyz : 0.006120 dx2y2 : 0.006792 dxy : 0.005047 6 C s : 3.156092 s : 3.156092 pz : 0.934810 p : 2.781721 px : 0.903097 py : 0.943814 dz2 : 0.007627 d : 0.037332 dxz : 0.011041 dyz : 0.005317 dx2y2 : 0.005671 dxy : 0.007675 7 C s : 3.246252 s : 3.246252 pz : 0.870517 p : 2.750301 px : 0.888456 py : 0.991328 dz2 : 0.005904 d : 0.033566 dxz : 0.010199 dyz : 0.003968 dx2y2 : 0.006217 dxy : 0.007278 8 H s : 0.960657 s : 0.960657 pz : 0.014053 p : 0.023237 px : 0.003982 py : 0.005202 9 H s : 0.944001 s : 0.944001 pz : 0.004194 p : 0.020314 px : 0.009368 py : 0.006752 10 H s : 0.954675 s : 0.954675 pz : 0.006226 p : 0.021089 px : 0.003213 py : 0.011650 11 H s : 1.026177 s : 1.026177 pz : 0.008410 p : 0.024588 px : 0.008133 py : 0.008045 12 H s : 1.004964 s : 1.004964 pz : 0.012022 p : 0.023338 px : 0.005066 py : 0.006251 13 H s : 1.007062 s : 1.007062 pz : 0.004416 p : 0.023246 px : 0.014085 py : 0.004744 14 H s : 1.002355 s : 1.002355 pz : 0.007903 p : 0.023323 px : 0.007973 py : 0.007446 15 H s : 1.004143 s : 1.004143 pz : 0.011871 p : 0.022893 px : 0.004895 py : 0.006127 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.076093 1 O : -0.110343 2 C : 0.057039 3 C : -0.070866 4 C : -0.013258 5 C : -0.049247 6 C : -0.015847 7 C : -0.047221 8 H : 0.008472 9 H : 0.028040 10 H : 0.017548 11 H : 0.017948 12 H : 0.023313 13 H : 0.023363 14 H : 0.025449 15 H : 0.029519 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.848069 s : 2.848069 pz : 1.025657 p : 2.947229 px : 0.910094 py : 1.011478 dz2 : 0.030691 d : 0.128609 dxz : 0.021006 dyz : 0.017934 dx2y2 : 0.026293 dxy : 0.032685 1 O s : 3.413711 s : 3.413711 pz : 1.684197 p : 4.666414 px : 1.278291 py : 1.703926 dz2 : 0.003695 d : 0.030218 dxz : 0.009727 dyz : 0.003143 dx2y2 : 0.007129 dxy : 0.006524 2 C s : 2.826782 s : 2.826782 pz : 1.062991 p : 2.937927 px : 0.873834 py : 1.001102 dz2 : 0.033028 d : 0.178252 dxz : 0.052088 dyz : 0.018834 dx2y2 : 0.037052 dxy : 0.037251 3 C s : 2.847265 s : 2.847265 pz : 1.043737 p : 3.132028 px : 1.050182 py : 1.038110 dz2 : 0.018748 d : 0.091573 dxz : 0.029449 dyz : 0.012492 dx2y2 : 0.013687 dxy : 0.017199 4 C s : 2.851599 s : 2.851599 pz : 1.022886 p : 3.066104 px : 1.052629 py : 0.990589 dz2 : 0.018414 d : 0.095555 dxz : 0.026861 dyz : 0.010824 dx2y2 : 0.019689 dxy : 0.019767 5 C s : 2.848568 s : 2.848568 pz : 1.053024 p : 3.105421 px : 1.033152 py : 1.019245 dz2 : 0.023481 d : 0.095258 dxz : 0.025991 dyz : 0.016519 dx2y2 : 0.016750 dxy : 0.012517 6 C s : 2.850627 s : 2.850627 pz : 1.036710 p : 3.068871 px : 1.048283 py : 0.983877 dz2 : 0.019529 d : 0.096349 dxz : 0.030170 dyz : 0.013052 dx2y2 : 0.015124 dxy : 0.018475 7 C s : 2.855737 s : 2.855737 pz : 1.026948 p : 3.101974 px : 1.055657 py : 1.019369 dz2 : 0.015762 d : 0.089511 dxz : 0.027819 dyz : 0.010072 dx2y2 : 0.017111 dxy : 0.018747 8 H s : 0.924904 s : 0.924904 pz : 0.042654 p : 0.066624 px : 0.011066 py : 0.012904 9 H s : 0.914050 s : 0.914050 pz : 0.009800 p : 0.057910 px : 0.029051 py : 0.019058 10 H s : 0.921397 s : 0.921397 pz : 0.016140 p : 0.061055 px : 0.009560 py : 0.035354 11 H s : 0.908297 s : 0.908297 pz : 0.024916 p : 0.073755 px : 0.024517 py : 0.024323 12 H s : 0.908778 s : 0.908778 pz : 0.034110 p : 0.067909 px : 0.015299 py : 0.018500 13 H s : 0.908555 s : 0.908555 pz : 0.014103 p : 0.068082 px : 0.039272 py : 0.014707 14 H s : 0.906636 s : 0.906636 pz : 0.022905 p : 0.067915 px : 0.023382 py : 0.021628 15 H s : 0.902735 s : 0.902735 pz : 0.034475 p : 0.067746 px : 0.014418 py : 0.018853 ***************************** * 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 5.8252 6.0000 0.1748 3.9208 3.9208 0.0000 1 O 8.3246 8.0000 -0.3246 2.1766 2.1766 -0.0000 2 C 5.7329 6.0000 0.2671 3.9016 3.9016 -0.0000 3 C 6.0774 6.0000 -0.0774 3.8304 3.8304 -0.0000 4 C 5.9684 6.0000 0.0316 3.8412 3.8412 0.0000 5 C 5.9802 6.0000 0.0198 3.8198 3.8198 -0.0000 6 C 5.9751 6.0000 0.0249 3.8368 3.8368 0.0000 7 C 6.0301 6.0000 -0.0301 3.8287 3.8287 -0.0000 8 H 0.9839 1.0000 0.0161 0.9861 0.9861 0.0000 9 H 0.9643 1.0000 0.0357 0.9847 0.9847 0.0000 10 H 0.9758 1.0000 0.0242 0.9822 0.9822 -0.0000 11 H 1.0508 1.0000 -0.0508 0.9895 0.9895 -0.0000 12 H 1.0283 1.0000 -0.0283 0.9763 0.9763 0.0000 13 H 1.0303 1.0000 -0.0303 0.9759 0.9759 0.0000 14 H 1.0257 1.0000 -0.0257 0.9764 0.9764 -0.0000 15 H 1.0270 1.0000 -0.0270 0.9938 0.9938 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-O ) : 0.9703 B( 0-C , 8-H ) : 0.9599 B( 0-C , 9-H ) : 0.9749 B( 0-C , 10-H ) : 0.9737 B( 1-O , 2-C ) : 1.0901 B( 2-C , 3-C ) : 1.3507 B( 2-C , 7-C ) : 1.3521 B( 3-C , 4-C ) : 1.3562 B( 3-C , 11-H ) : 0.9925 B( 4-C , 5-C ) : 1.3974 B( 4-C , 12-H ) : 0.9840 B( 5-C , 6-C ) : 1.3662 B( 5-C , 13-H ) : 0.9927 B( 6-C , 7-C ) : 1.3921 B( 6-C , 14-H ) : 0.9895 B( 7-C , 15-H ) : 0.9925 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 43 sec Total time .... 43.988 sec Sum of individual times .... 29.748 sec ( 67.6%) Fock matrix formation .... 23.497 sec ( 53.4%) Split-RI-J .... 2.821 sec ( 12.0% of F) Chain of spheres X .... 5.663 sec ( 24.1% of F) XC integration .... 8.737 sec ( 37.2% of F) Basis function eval. .... 0.075 sec ( 0.9% of XC) Density eval. .... 0.065 sec ( 0.7% of XC) XC-Functional eval. .... 0.018 sec ( 0.2% of XC) XC-Potential eval. .... 0.047 sec ( 0.5% of XC) Diagonalization .... 0.051 sec ( 0.1%) Density matrix formation .... 0.011 sec ( 0.0%) Population analysis .... 0.232 sec ( 0.5%) Initial guess .... 0.058 sec ( 0.1%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.223 sec ( 0.5%) SOSCF solution .... 0.288 sec ( 0.7%) Grid generation .... 5.388 sec ( 12.2%) Maximum memory used throughout the entire SCF-calculation: 51.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.298333288367 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 16 Basis set dimensions ... 152 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.7 sec) COSX-gradient ... done ( 0.5 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.013803662 0.003993681 -0.000877703 2 O : 0.016898586 -0.017024007 -0.011870277 3 C : -0.019643248 0.004138566 -0.003379812 4 C : 0.006407348 0.004830413 0.010267344 5 C : -0.006304150 0.008516994 0.012688207 6 C : 0.005888485 0.001270714 0.004860861 7 C : 0.003211342 -0.002699650 -0.002995856 8 C : 0.000221950 -0.017721636 -0.030790065 9 H : 0.002418633 -0.002072432 0.004360481 10 H : 0.011607216 0.012585362 -0.000077170 11 H : -0.004592283 -0.005225550 0.003735154 12 H : -0.005566095 0.009912704 0.013645695 13 H : 0.001967091 0.004028788 0.007710847 14 H : 0.005503821 -0.000217173 0.002128765 15 H : -0.000890056 -0.005713590 -0.010287967 16 H : -0.003362841 0.001392155 0.000901998 Difference to translation invariance: : -0.0000378619 -0.0000046623 0.0000205019 Difference to rotation invariance: : 0.0005917677 -0.0011584949 0.0002281387 Norm of the cartesian gradient ... 0.0640117360 RMS gradient ... 0.0092392983 MAX gradient ... 0.0307900650 ------- TIMINGS ------- Total SCF gradient time ... 2.001 sec One electron gradient .... 0.007 sec ( 0.3%) RI-J Coulomb gradient .... 0.662 sec ( 33.1%) COSX gradient .... 0.512 sec ( 25.6%) XC gradient .... 0.194 sec ( 9.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 39.9 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 .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 70 Current Energy .... -346.298333288 Eh Current gradient norm .... 0.064011736 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 .... 0.987276215 Lowest eigenvalues of augmented Hessian: -0.009720574 0.025132290 0.026856453 0.027234852 0.028084539 Length of the computed step .... 0.161064043 The final length of the internal step .... 0.161064043 Converting the step to cartesian space: Initial RMS(Int)= 0.0192508352 Transforming coordinates: Iter 0: RMS(Cart)= 0.0509804557 RMS(Int)= 1.9864976680 Iter 1: RMS(Cart)= 0.0014871790 RMS(Int)= 0.0010062007 Iter 2: RMS(Cart)= 0.0000781194 RMS(Int)= 0.0000402165 Iter 3: RMS(Cart)= 0.0000052159 RMS(Int)= 0.0000043436 Iter 4: RMS(Cart)= 0.0000003091 RMS(Int)= 0.0000001787 Iter 5: RMS(Cart)= 0.0000000214 RMS(Int)= 0.0000000188 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0082938256 0.0001000000 NO MAX gradient 0.0301378194 0.0003000000 NO RMS step 0.0192508352 0.0020000000 NO MAX step 0.0518596937 0.0040000000 NO ........................................................ Max(Bonds) 0.0274 Max(Angles) 2.69 Max(Dihed) 2.49 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(O 1,C 0) 1.3900 -0.011088 0.0103 1.4003 2. B(C 2,O 1) 1.3686 0.011255 -0.0097 1.3589 3. B(C 3,C 2) 1.3744 -0.030138 0.0238 1.3983 4. B(C 4,C 3) 1.3961 -0.003287 0.0028 1.3988 5. B(C 5,C 4) 1.3763 -0.020676 0.0163 1.3926 6. B(C 6,C 5) 1.3790 -0.026946 0.0215 1.4005 7. B(C 7,C 2) 1.3836 -0.019499 0.0160 1.3996 8. B(C 7,C 6) 1.3833 -0.008302 0.0068 1.3901 9. B(H 8,C 0) 1.0973 -0.004279 0.0063 1.1036 10. B(H 9,C 0) 1.1295 0.016657 -0.0274 1.1020 11. B(H 10,C 0) 1.1151 0.005628 -0.0088 1.1063 12. B(H 11,C 3) 1.0693 -0.016693 0.0222 1.0914 13. B(H 12,C 4) 1.0819 -0.008829 0.0123 1.0942 14. B(H 13,C 5) 1.0840 -0.005834 0.0082 1.0922 15. B(H 14,C 6) 1.0817 -0.008378 0.0116 1.0934 16. B(H 15,C 7) 1.0942 0.000166 -0.0002 1.0940 17. A(H 9,C 0,H 10) 110.89 0.005976 -1.25 109.64 18. A(H 8,C 0,H 10) 107.23 -0.000749 0.37 107.60 19. A(O 1,C 0,H 8) 115.23 0.005350 -0.81 114.42 20. A(O 1,C 0,H 10) 108.55 -0.007536 1.32 109.87 21. A(H 8,C 0,H 9) 107.69 0.000022 -0.09 107.60 22. A(O 1,C 0,H 9) 107.26 -0.002602 0.36 107.62 23. A(C 0,O 1,C 2) 126.92 0.020092 -2.69 124.23 24. A(C 3,C 2,C 7) 117.33 -0.010490 1.39 118.72 25. A(O 1,C 2,C 7) 117.79 0.008844 -1.16 116.63 26. A(O 1,C 2,C 3) 124.88 0.001646 -0.23 124.65 27. A(C 2,C 3,C 4) 120.51 0.003222 -0.41 120.10 28. A(C 2,C 3,H 11) 118.06 -0.007723 1.15 119.22 29. A(C 4,C 3,H 11) 121.43 0.004500 -0.74 120.68 30. A(C 5,C 4,H 12) 119.46 -0.003697 0.53 119.99 31. A(C 3,C 4,H 12) 118.73 -0.001113 0.13 118.87 32. A(C 3,C 4,C 5) 121.81 0.004810 -0.67 121.14 33. A(C 4,C 5,C 6) 117.72 -0.006873 0.91 118.63 34. A(C 6,C 5,H 13) 120.89 0.002485 -0.31 120.58 35. A(C 4,C 5,H 13) 121.40 0.004388 -0.60 120.79 36. A(C 7,C 6,H 14) 122.83 0.008751 -1.37 121.46 37. A(C 5,C 6,H 14) 116.80 -0.008237 1.29 118.09 38. A(C 5,C 6,C 7) 120.37 -0.000514 0.08 120.45 39. A(C 6,C 7,H 15) 118.20 -0.008791 1.26 119.46 40. A(C 2,C 7,H 15) 119.53 -0.001053 0.04 119.57 41. A(C 2,C 7,C 6) 122.27 0.009844 -1.30 120.97 42. D(C 2,O 1,C 0,H 9) 138.46 -0.001243 2.13 140.59 43. D(C 2,O 1,C 0,H 10) -101.66 0.000244 1.57 -100.09 44. D(C 2,O 1,C 0,H 8) 18.58 -0.002758 2.49 21.07 45. D(C 7,C 2,O 1,C 0) -179.96 -0.000853 1.34 -178.62 46. D(C 3,C 2,O 1,C 0) 0.05 -0.001007 1.58 1.62 47. D(C 4,C 3,C 2,O 1) 179.96 -0.000075 0.11 180.07 48. D(C 4,C 3,C 2,C 7) -0.04 -0.000229 0.34 0.31 49. D(H 11,C 3,C 2,O 1) 0.01 -0.000125 0.18 0.20 50. D(H 11,C 3,C 2,C 7) -179.98 -0.000279 0.41 -179.56 51. D(H 12,C 4,C 3,H 11) -0.09 0.000055 -0.09 -0.18 52. D(H 12,C 4,C 3,C 2) 179.97 0.000011 -0.02 179.96 53. D(C 5,C 4,C 3,H 11) 180.00 0.000215 -0.33 179.67 54. D(C 5,C 4,C 3,C 2) 0.06 0.000170 -0.25 -0.20 55. D(C 6,C 5,C 4,H 12) -179.97 0.000131 -0.19 -180.16 56. D(C 6,C 5,C 4,C 3) -0.06 -0.000027 0.05 -0.01 57. D(H 13,C 5,C 4,H 12) 0.05 0.000067 -0.10 -0.05 58. D(H 13,C 5,C 4,C 3) 179.97 -0.000091 0.14 180.11 59. D(H 14,C 6,C 5,H 13) -0.00 0.000029 -0.04 -0.04 60. D(H 14,C 6,C 5,C 4) -179.97 -0.000035 0.05 -179.93 61. D(C 7,C 6,C 5,H 13) -179.99 0.000030 -0.04 -180.03 62. D(C 7,C 6,C 5,C 4) 0.04 -0.000034 0.04 0.08 63. D(H 15,C 7,C 6,H 14) 0.03 0.000045 -0.07 -0.04 64. D(H 15,C 7,C 6,C 5) -179.99 0.000041 -0.06 -180.05 65. D(C 2,C 7,C 6,H 14) 179.99 -0.000042 0.06 180.05 66. D(C 2,C 7,C 6,C 5) -0.02 -0.000045 0.06 0.04 67. D(H 15,C 7,C 2,C 3) 179.98 0.000085 -0.13 179.86 68. D(H 15,C 7,C 2,O 1) -0.01 -0.000058 0.09 0.08 69. D(C 6,C 7,C 2,C 3) 0.02 0.000174 -0.25 -0.23 70. D(C 6,C 7,C 2,O 1) -179.97 0.000032 -0.04 -180.01 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 10.164459 6.808985 7.562570 O 9.163357 7.477926 8.277566 C 7.875607 7.596866 7.860332 C 7.367484 7.042876 6.681316 C 6.022709 7.226327 6.342797 C 5.165930 7.953865 7.165006 C 5.676913 8.503921 8.347237 C 7.013026 8.325695 8.687173 H 9.955662 6.692826 6.485113 H 11.092757 7.394750 7.660801 H 10.316368 5.797773 7.984897 H 8.031185 6.466851 6.034059 H 5.646461 6.784565 5.415153 H 4.116452 8.092153 6.896076 H 4.996309 9.072436 8.986755 H 7.395322 8.763187 9.614149 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 19.208044 12.867117 14.291187 1 O 8.0000 0 15.999 17.316235 14.131232 15.642333 2 C 6.0000 0 12.011 14.882740 14.355995 14.853875 3 C 6.0000 0 12.011 13.922527 13.309107 12.625858 4 C 6.0000 0 12.011 11.381271 13.655778 11.986149 5 C 6.0000 0 12.011 9.762194 15.030627 13.539899 6 C 6.0000 0 12.011 10.727811 16.070082 15.773991 7 C 6.0000 0 12.011 13.252699 15.733284 16.416377 8 H 1.0000 0 1.008 18.813474 12.647607 12.255087 9 H 1.0000 0 1.008 20.962272 13.974052 14.476817 10 H 1.0000 0 1.008 19.495110 10.956202 15.089269 11 H 1.0000 0 1.008 15.176740 12.220576 11.402718 12 H 1.0000 0 1.008 10.670266 12.820970 10.233156 13 H 1.0000 0 1.008 7.778967 15.291953 13.031695 14 H 1.0000 0 1.008 9.441655 17.144420 16.982506 15 H 1.0000 0 1.008 13.975133 16.560024 18.168109 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.400323527559 0.00000000 0.00000000 C 2 1 0 1.358871109539 124.23083813 0.00000000 C 3 2 1 1.398274634809 124.65216952 1.62305804 C 4 3 2 1.398809825312 120.09615303 180.06600612 C 5 4 3 1.392627078335 121.13746293 359.80697589 C 6 5 4 1.400476447573 118.62732505 0.00000000 C 7 6 5 1.390150853135 120.44761453 0.08267527 H 1 2 3 1.103632351321 114.42542789 21.07056211 H 1 2 3 1.102046295321 107.62414732 140.58720815 H 1 2 3 1.106339098789 109.86966630 259.91633766 H 4 3 2 1.091442361623 119.21966497 0.19595664 H 5 4 3 1.094184274459 118.86845590 179.95802957 H 6 5 4 1.092177570904 120.79337498 180.10671896 H 7 6 5 1.093350468229 118.09057257 180.07005799 H 8 7 6 1.093999632372 119.45850358 179.94939325 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.646227965973 0.00000000 0.00000000 C 2 1 0 2.567894248326 124.23083813 0.00000000 C 3 2 1 2.642356119798 124.65216952 1.62305804 C 4 3 2 2.643367483278 120.09615303 180.06600612 C 5 4 3 2.631683784736 121.13746293 359.80697589 C 6 5 4 2.646516942920 118.62732505 0.00000000 C 7 6 5 2.627004397262 120.44761453 0.08267527 H 1 2 3 2.085562896533 114.42542789 21.07056211 H 1 2 3 2.082565685059 107.62414732 140.58720815 H 1 2 3 2.090677907960 109.86966630 259.91633766 H 4 3 2 2.062527154428 119.21966497 0.19595664 H 5 4 3 2.067708618771 118.86845590 179.95802957 H 6 5 4 2.063916498620 120.79337498 180.10671896 H 7 6 5 2.066132953348 118.09057257 180.07005799 H 8 7 6 2.067359695793 119.45850358 179.94939325 ************************************************************ * Program running with 32 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 ------------------------------------------------------------------------------ Reading SHARK input file orca.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 16 Number of basis functions ... 152 Number of shells ... 72 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 480 # of shells in Aux-J ... 160 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 Organizing shell pair data ... done ( 0.2 sec) Shell pair information Total number of shell pairs ... 2628 Shell pairs after pre-screening ... 2455 Total number of primitive shell pairs ... 9444 Primitive shell pairs kept ... 6538 la=0 lb=0: 768 shell pairs la=1 lb=0: 896 shell pairs la=1 lb=1: 280 shell pairs la=2 lb=0: 299 shell pairs la=2 lb=1: 178 shell pairs la=2 lb=2: 34 shell pairs Calculating one electron integrals ... done ( 0.1 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 344.248765803058 Eh SHARK setup successfully completed in 1.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 11.2 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.759e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.007 sec Total time needed ... 0.010 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 74049 Total number of batches ... 1164 Average number of points per batch ... 63 Average number of grid points per atom ... 4628 Time for grid setup = 0.852 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 9459 Total number of batches ... 154 Average number of points per batch ... 61 Average number of grid points per atom ... 591 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20535 Total number of batches ... 328 Average number of points per batch ... 62 Average number of grid points per atom ... 1283 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 45174 Total number of batches ... 714 Average number of points per batch ... 63 Average number of grid points per atom ... 2823 UseSFitting ... on Time for X-Grid setup = 1.606 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -346.3019132702 0.000000000000 0.01291607 0.00045995 0.0201614 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -346.30258364 -0.0006703720 0.000816 0.000816 0.036562 0.001295 *** Restarting incremental Fock matrix formation *** 2 -346.30429894 -0.0017152993 0.000886 0.002577 0.003642 0.000160 3 -346.30432978 -0.0000308336 0.000867 0.001194 0.001833 0.000084 4 -346.30435679 -0.0000270145 0.000313 0.000882 0.001016 0.000040 5 -346.30435677 0.0000000214 0.000337 0.000552 0.000559 0.000020 6 -346.30435901 -0.0000022432 0.000058 0.000151 0.000268 0.000010 7 -346.30435905 -0.0000000362 0.000059 0.000103 0.000148 0.000004 8 -346.30435914 -0.0000000966 0.000015 0.000039 0.000068 0.000003 9 -346.30435915 -0.0000000047 0.000011 0.000019 0.000029 0.000001 10 -346.30435915 -0.0000000062 0.000003 0.000005 0.000017 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Old exchange energy = -9.453922708 Eh New exchange energy = -9.453932653 Eh Exchange energy change after final integration = -0.000009945 Eh Total energy after final integration = -346.304369099 Eh Final COS-X integration done in = 0.488 sec Total Energy : -346.30436910 Eh -9423.42096 eV Last Energy change ... 1.3378e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 31 sec Maximum memory used throughout the entire SCF-calculation: 51.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.304369098841 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 16 Basis set dimensions ... 152 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.3 sec) COSX-gradient ... done ( 0.5 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001480475 0.005504625 0.004435250 2 O : 0.004456988 -0.009123058 -0.006100531 3 C : -0.003225766 0.003885810 0.002777204 4 C : -0.002951719 0.002878231 0.002465918 5 C : 0.000130166 0.002378340 0.004464633 6 C : -0.000630958 -0.000103899 -0.000469237 7 C : 0.005517351 0.001359346 0.004936566 8 C : 0.001917920 -0.007344875 -0.011301640 9 H : 0.000826036 -0.002455970 -0.000796831 10 H : -0.000217813 0.001878200 -0.001476713 11 H : -0.001686438 -0.000450051 0.000792626 12 H : 0.003064282 0.000735996 0.001775823 13 H : -0.000148473 0.000035311 -0.000112507 14 H : 0.000146097 0.000141066 0.000287930 15 H : -0.003257060 -0.000779469 -0.002906528 16 H : -0.002534222 0.001424024 0.001284075 Difference to translation invariance: : -0.0000740832 -0.0000363750 0.0000560392 Difference to rotation invariance: : 0.0015346235 -0.0022280488 0.0001651303 Norm of the cartesian gradient ... 0.0240167795 RMS gradient ... 0.0034665235 MAX gradient ... 0.0113016401 ------- TIMINGS ------- Total SCF gradient time ... 1.656 sec One electron gradient .... 0.007 sec ( 0.4%) RI-J Coulomb gradient .... 0.293 sec ( 17.7%) COSX gradient .... 0.527 sec ( 31.8%) XC gradient .... 0.234 sec ( 14.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 39.8 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 .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 70 Current Energy .... -346.304369099 Eh Current gradient norm .... 0.024016779 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 .... 0.979308294 Lowest eigenvalues of augmented Hessian: -0.002088244 0.024536835 0.026656806 0.027230857 0.028082835 Length of the computed step .... 0.206650016 The final length of the internal step .... 0.206650016 Converting the step to cartesian space: Initial RMS(Int)= 0.0246994012 Transforming coordinates: Iter 0: RMS(Cart)= 0.0769426513 RMS(Int)= 0.7513115974 Iter 1: RMS(Cart)= 0.0047784594 RMS(Int)= 0.0037061170 Iter 2: RMS(Cart)= 0.0006147507 RMS(Int)= 0.0002862549 Iter 3: RMS(Cart)= 0.0000803551 RMS(Int)= 0.0000626249 Iter 4: RMS(Cart)= 0.0000105949 RMS(Int)= 0.0000054430 Iter 5: RMS(Cart)= 0.0000013904 RMS(Int)= 0.0000010604 Iter 6: RMS(Cart)= 0.0000001836 RMS(Int)= 0.0000001038 Iter 7: RMS(Cart)= 0.0000000243 RMS(Int)= 0.0000000179 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0060358105 0.0000050000 NO RMS gradient 0.0022941171 0.0001000000 NO MAX gradient 0.0070816409 0.0003000000 NO RMS step 0.0246994012 0.0020000000 NO MAX step 0.1025771106 0.0040000000 NO ........................................................ Max(Bonds) 0.0098 Max(Angles) 1.59 Max(Dihed) 5.88 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(O 1,C 0) 1.4003 -0.005456 0.0080 1.4083 2. B(C 2,O 1) 1.3589 0.001253 -0.0026 1.3563 3. B(C 3,C 2) 1.3983 -0.006480 0.0098 1.4081 4. B(C 4,C 3) 1.3988 -0.000748 0.0012 1.4000 5. B(C 5,C 4) 1.3926 -0.003178 0.0052 1.3978 6. B(C 6,C 5) 1.4005 -0.002869 0.0055 1.4060 7. B(C 7,C 2) 1.3996 -0.005147 0.0076 1.4073 8. B(C 7,C 6) 1.3902 -0.002085 0.0031 1.3932 9. B(H 8,C 0) 1.1036 0.000887 -0.0010 1.1026 10. B(H 9,C 0) 1.1020 0.000693 -0.0047 1.0974 11. B(H 10,C 0) 1.1063 0.000471 -0.0020 1.1043 12. B(H 11,C 3) 1.0914 0.000425 0.0018 1.0933 13. B(H 12,C 4) 1.0942 0.000132 0.0012 1.0954 14. B(H 13,C 5) 1.0922 -0.000197 0.0013 1.0935 15. B(H 14,C 6) 1.0934 -0.000081 0.0015 1.0948 16. B(H 15,C 7) 1.0940 0.000772 -0.0015 1.0925 17. A(H 9,C 0,H 10) 109.64 0.002293 -0.83 108.81 18. A(H 8,C 0,H 10) 107.61 -0.001161 0.49 108.10 19. A(O 1,C 0,H 8) 114.43 0.003158 -0.76 113.67 20. A(O 1,C 0,H 10) 109.87 -0.003038 0.87 110.74 21. A(H 8,C 0,H 9) 107.60 -0.000735 0.11 107.70 22. A(O 1,C 0,H 9) 107.62 -0.000379 0.06 107.68 23. A(C 0,O 1,C 2) 124.23 0.007082 -1.59 122.64 24. A(C 3,C 2,C 7) 118.72 -0.002412 0.62 119.34 25. A(O 1,C 2,C 7) 116.63 0.004654 -0.97 115.66 26. A(O 1,C 2,C 3) 124.65 -0.002241 0.34 125.00 27. A(C 2,C 3,C 4) 120.10 0.001169 -0.24 119.86 28. A(C 2,C 3,H 11) 119.22 -0.004259 1.00 120.22 29. A(C 4,C 3,H 11) 120.68 0.003090 -0.76 119.92 30. A(C 5,C 4,H 12) 119.99 -0.000606 0.19 120.18 31. A(C 3,C 4,H 12) 118.87 -0.000351 0.09 118.96 32. A(C 3,C 4,C 5) 121.14 0.000958 -0.27 120.87 33. A(C 4,C 5,C 6) 118.63 -0.002074 0.45 119.07 34. A(C 6,C 5,H 13) 120.58 0.000734 -0.14 120.44 35. A(C 4,C 5,H 13) 120.79 0.001340 -0.30 120.49 36. A(C 7,C 6,H 14) 121.46 0.005021 -1.20 120.27 37. A(C 5,C 6,H 14) 118.09 -0.004134 1.04 119.13 38. A(C 5,C 6,C 7) 120.45 -0.000887 0.16 120.61 39. A(C 6,C 7,H 15) 119.46 -0.004804 1.11 120.56 40. A(C 2,C 7,H 15) 119.57 0.001558 -0.39 119.18 41. A(C 2,C 7,C 6) 120.97 0.003246 -0.72 120.26 42. D(C 2,O 1,C 0,H 9) 140.59 -0.001992 5.58 146.17 43. D(C 2,O 1,C 0,H 10) -100.08 -0.001177 5.11 -94.98 44. D(C 2,O 1,C 0,H 8) 21.07 -0.002763 5.88 26.95 45. D(C 7,C 2,O 1,C 0) -178.62 -0.001379 3.63 -174.99 46. D(C 3,C 2,O 1,C 0) 1.62 -0.001562 4.10 5.72 47. D(C 4,C 3,C 2,O 1) -179.93 0.000010 -0.01 -179.94 48. D(C 4,C 3,C 2,C 7) 0.31 -0.000192 0.46 0.77 49. D(H 11,C 3,C 2,O 1) 0.20 -0.000137 0.34 0.53 50. D(H 11,C 3,C 2,C 7) -179.56 -0.000338 0.80 -178.76 51. D(H 12,C 4,C 3,H 11) -0.17 0.000133 -0.35 -0.53 52. D(H 12,C 4,C 3,C 2) 179.96 -0.000006 -0.00 179.96 53. D(C 5,C 4,C 3,H 11) 179.68 0.000224 -0.58 179.09 54. D(C 5,C 4,C 3,C 2) -0.19 0.000085 -0.23 -0.42 55. D(C 6,C 5,C 4,H 12) 179.84 0.000129 -0.31 179.53 56. D(C 6,C 5,C 4,C 3) -0.01 0.000036 -0.08 -0.09 57. D(H 13,C 5,C 4,H 12) -0.05 0.000059 -0.14 -0.19 58. D(H 13,C 5,C 4,C 3) -179.89 -0.000034 0.09 -179.81 59. D(H 14,C 6,C 5,H 13) -0.04 0.000016 -0.03 -0.08 60. D(H 14,C 6,C 5,C 4) -179.93 -0.000055 0.14 -179.79 61. D(C 7,C 6,C 5,H 13) 179.97 0.000007 -0.02 179.95 62. D(C 7,C 6,C 5,C 4) 0.08 -0.000064 0.15 0.23 63. D(H 15,C 7,C 6,H 14) -0.04 0.000028 -0.06 -0.10 64. D(H 15,C 7,C 6,C 5) 179.95 0.000036 -0.07 179.88 65. D(C 2,C 7,C 6,H 14) -179.95 -0.000045 0.11 -179.84 66. D(C 2,C 7,C 6,C 5) 0.04 -0.000037 0.10 0.13 67. D(H 15,C 7,C 2,C 3) 179.86 0.000097 -0.23 179.62 68. D(H 15,C 7,C 2,O 1) 0.08 -0.000073 0.20 0.28 69. D(C 6,C 7,C 2,C 3) -0.23 0.000164 -0.40 -0.63 70. D(C 6,C 7,C 2,O 1) 179.99 -0.000007 0.03 180.02 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 10.157279 6.830576 7.554033 O 9.152353 7.464543 8.310085 C 7.873586 7.582917 7.873934 C 7.365447 7.003625 6.695438 C 6.023536 7.196776 6.346307 C 5.173037 7.952747 7.158122 C 5.682260 8.520370 8.339371 C 7.016626 8.337856 8.696162 H 9.980798 6.864746 6.466186 H 11.103059 7.349518 7.755098 H 10.261516 5.772217 7.851633 H 8.013297 6.397321 6.056770 H 5.643988 6.739925 5.425961 H 4.125093 8.097085 6.881159 H 5.016061 9.109860 8.977631 H 7.412063 8.780919 9.613109 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 19.194475 12.907917 14.275054 1 O 8.0000 0 15.999 17.295441 14.105942 15.703785 2 C 6.0000 0 12.011 14.878920 14.329636 14.879579 3 C 6.0000 0 12.011 13.918678 13.234933 12.652544 4 C 6.0000 0 12.011 11.382834 13.599936 11.992783 5 C 6.0000 0 12.011 9.775624 15.028515 13.526891 6 C 6.0000 0 12.011 10.737916 16.101165 15.759127 7 C 6.0000 0 12.011 13.259501 15.756264 16.433364 8 H 1.0000 0 1.008 18.860976 12.972491 12.219320 9 H 1.0000 0 1.008 20.981740 13.888576 14.655012 10 H 1.0000 0 1.008 19.391455 10.907909 14.837437 11 H 1.0000 0 1.008 15.142938 12.089184 11.445637 12 H 1.0000 0 1.008 10.665592 12.736613 10.253580 13 H 1.0000 0 1.008 7.795296 15.301274 13.003507 14 H 1.0000 0 1.008 9.478982 17.215140 16.965263 15 H 1.0000 0 1.008 14.006770 16.593532 18.166144 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.408334054155 0.00000000 0.00000000 C 2 1 0 1.356276581662 122.64479019 0.00000000 C 3 2 1 1.408061427443 124.99447867 5.71480911 C 4 3 2 1.399973014242 119.85948757 180.05001906 C 5 4 3 1.397814353343 120.86354033 359.58239715 C 6 5 4 1.406005264868 119.07184096 359.91365737 C 7 6 5 1.393248702362 120.60614685 0.23049505 H 1 2 3 1.102598990635 113.67182400 26.94363439 H 1 2 3 1.097373577774 107.68275615 146.16751851 H 1 2 3 1.104334442959 110.73800601 265.02494617 H 4 3 2 1.093257248574 120.21557091 0.53312139 H 5 4 3 1.095357006388 118.95549425 179.95883356 H 6 5 4 1.093493927967 120.49020750 180.19340945 H 7 6 5 1.094849469668 119.12810762 180.20330433 H 8 7 6 1.092459718396 120.56310385 179.87456514 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.661365667428 0.00000000 0.00000000 C 2 1 0 2.562991301191 122.64479019 0.00000000 C 3 2 1 2.660850477606 124.99447867 5.71480911 C 4 3 2 2.645565591798 119.85948757 180.05001906 C 5 4 3 2.641486313882 120.86354033 359.58239715 C 6 5 4 2.656964893451 119.07184096 359.91365737 C 7 6 5 2.632858483906 120.60614685 0.23049505 H 1 2 3 2.083610127837 113.67182400 26.94363439 H 1 2 3 2.073735528594 107.68275615 146.16751851 H 1 2 3 2.086889657448 110.73800601 265.02494617 H 4 3 2 2.065956793729 120.21557091 0.53312139 H 5 4 3 2.069924760945 118.95549425 179.95883356 H 6 5 4 2.066404052964 120.49020750 180.19340945 H 7 6 5 2.068965655542 119.12810762 180.20330433 H 8 7 6 2.064449680110 120.56310385 179.87456514 ************************************************************ * Program running with 32 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 ------------------------------------------------------------------------------ Reading SHARK input file orca.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 16 Number of basis functions ... 152 Number of shells ... 72 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 480 # of shells in Aux-J ... 160 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 Organizing shell pair data ... done ( 0.2 sec) Shell pair information Total number of shell pairs ... 2628 Shell pairs after pre-screening ... 2456 Total number of primitive shell pairs ... 9444 Primitive shell pairs kept ... 6542 la=0 lb=0: 768 shell pairs la=1 lb=0: 897 shell pairs la=1 lb=1: 280 shell pairs la=2 lb=0: 299 shell pairs la=2 lb=1: 178 shell pairs la=2 lb=2: 34 shell pairs Calculating one electron integrals ... done ( 0.1 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 343.706169076203 Eh SHARK setup successfully completed in 1.5 seconds Maximum memory used throughout the entire GTOINT-calculation: 11.2 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.895e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.020 sec Total time needed ... 0.023 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 74060 Total number of batches ... 1165 Average number of points per batch ... 63 Average number of grid points per atom ... 4629 Time for grid setup = 1.045 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 9457 Total number of batches ... 154 Average number of points per batch ... 61 Average number of grid points per atom ... 591 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20543 Total number of batches ... 329 Average number of points per batch ... 62 Average number of grid points per atom ... 1284 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 45164 Total number of batches ... 715 Average number of points per batch ... 63 Average number of grid points per atom ... 2823 UseSFitting ... on Time for X-Grid setup = 1.835 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -346.3006621404 0.000000000000 0.01071189 0.00023364 0.0423086 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -346.30203172 -0.0013695797 0.001809 0.001809 0.032804 0.000718 *** Restarting incremental Fock matrix formation *** 2 -346.30580823 -0.0037765097 0.001125 0.002513 0.006042 0.000185 3 -346.30592315 -0.0001149167 0.000250 0.001005 0.001552 0.000068 4 -346.30592007 0.0000030753 0.000471 0.000834 0.000851 0.000036 5 -346.30592789 -0.0000078164 0.000114 0.000342 0.000417 0.000017 6 -346.30592761 0.0000002759 0.000121 0.000186 0.000277 0.000010 7 -346.30592824 -0.0000006264 0.000010 0.000025 0.000043 0.000002 8 -346.30592823 0.0000000081 0.000014 0.000016 0.000027 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -9.449840196 Eh New exchange energy = -9.449871857 Eh Exchange energy change after final integration = -0.000031661 Eh Total energy after final integration = -346.305959903 Eh Final COS-X integration done in = 0.472 sec Total Energy : -346.30595990 Eh -9423.46425 eV Last Energy change ... -1.1666e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2204e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 30 sec Maximum memory used throughout the entire SCF-calculation: 51.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.305959902661 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 16 Basis set dimensions ... 152 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.3 sec) COSX-gradient ... done ( 0.4 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001828573 0.003365600 0.002456389 2 O : -0.002136184 -0.004430727 -0.000974081 3 C : 0.002567246 0.002748693 0.002373978 4 C : -0.003930000 0.000180116 -0.002558586 5 C : 0.001372770 -0.000647533 -0.000457052 6 C : -0.002132730 -0.000106694 -0.001316242 7 C : 0.002900395 0.002142692 0.004703555 8 C : 0.002605828 -0.001657743 -0.000574607 9 H : 0.000868588 -0.002039964 -0.000232688 10 H : -0.001617201 -0.000511189 -0.002160147 11 H : 0.000104737 0.001001569 0.000386868 12 H : 0.001916614 -0.000543005 -0.000316249 13 H : -0.000205012 -0.000523500 -0.000976093 14 H : -0.000614705 0.000047930 -0.000128407 15 H : -0.001879294 0.000184264 -0.000616642 16 H : -0.001678494 0.000753421 0.000527771 Difference to translation invariance: : -0.0000288677 -0.0000360709 0.0001377648 Difference to rotation invariance: : 0.0026714432 -0.0028553760 -0.0004435932 Norm of the cartesian gradient ... 0.0129797653 RMS gradient ... 0.0018734678 MAX gradient ... 0.0047035548 ------- TIMINGS ------- Total SCF gradient time ... 1.531 sec One electron gradient .... 0.007 sec ( 0.4%) RI-J Coulomb gradient .... 0.304 sec ( 19.9%) COSX gradient .... 0.428 sec ( 28.0%) XC gradient .... 0.232 sec ( 15.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 39.8 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 .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 70 Current Energy .... -346.305959903 Eh Current gradient norm .... 0.012979765 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 .... 0.920443256 Lowest eigenvalues of augmented Hessian: -0.002352951 0.011693011 0.026519150 0.027235790 0.028084670 Length of the computed step .... 0.424660845 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.002353 iter: 1 x= -0.005346 g= 30.183927 f(x)= 0.090337 iter: 2 x= -0.006994 g= 15.407042 f(x)= 0.025391 iter: 3 x= -0.007320 g= 11.248535 f(x)= 0.003666 iter: 4 x= -0.007330 g= 10.609583 f(x)= 0.000105 iter: 5 x= -0.007330 g= 10.590862 f(x)= 0.000000 iter: 6 x= -0.007330 g= 10.590846 f(x)= 0.000000 The output lambda is .... -0.007330 (6 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0358568583 Transforming coordinates: Iter 0: RMS(Cart)= 0.1117581036 RMS(Int)= 1.0622269594 Iter 1: RMS(Cart)= 0.0103106699 RMS(Int)= 0.0078240158 Iter 2: RMS(Cart)= 0.0019485467 RMS(Int)= 0.0009930087 Iter 3: RMS(Cart)= 0.0003786157 RMS(Int)= 0.0002769223 Iter 4: RMS(Cart)= 0.0000736454 RMS(Int)= 0.0000435577 Iter 5: RMS(Cart)= 0.0000142769 RMS(Int)= 0.0000096553 Iter 6: RMS(Cart)= 0.0000027776 RMS(Int)= 0.0000018656 Iter 7: RMS(Cart)= 0.0000005426 RMS(Int)= 0.0000003314 Iter 8: RMS(Cart)= 0.0000001058 RMS(Int)= 0.0000000788 Iter 9: RMS(Cart)= 0.0000000208 RMS(Int)= 0.0000000115 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0015908038 0.0000050000 NO RMS gradient 0.0012812362 0.0001000000 NO MAX gradient 0.0049827185 0.0003000000 NO RMS step 0.0358568583 0.0020000000 NO MAX step 0.1576898002 0.0040000000 NO ........................................................ Max(Bonds) 0.0055 Max(Angles) 2.16 Max(Dihed) 9.03 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(O 1,C 0) 1.4083 -0.000185 0.0055 1.4139 2. B(C 2,O 1) 1.3563 -0.000850 -0.0013 1.3550 3. B(C 3,C 2) 1.4081 0.003208 0.0037 1.4118 4. B(C 4,C 3) 1.4000 -0.000181 0.0011 1.4011 5. B(C 5,C 4) 1.3978 0.002084 0.0018 1.3997 6. B(C 6,C 5) 1.4060 0.003588 0.0007 1.4067 7. B(C 7,C 2) 1.4073 0.000625 0.0050 1.4122 8. B(C 7,C 6) 1.3932 0.000553 0.0016 1.3949 9. B(H 8,C 0) 1.1026 0.000043 0.0001 1.1027 10. B(H 9,C 0) 1.0974 -0.002027 -0.0001 1.0973 11. B(H 10,C 0) 1.1043 -0.000859 0.0001 1.1045 12. B(H 11,C 3) 1.0933 0.001626 -0.0000 1.0932 13. B(H 12,C 4) 1.0954 0.001114 -0.0005 1.0949 14. B(H 13,C 5) 1.0935 0.000628 0.0002 1.0937 15. B(H 14,C 6) 1.0948 0.000879 0.0001 1.0950 16. B(H 15,C 7) 1.0925 0.000136 -0.0011 1.0913 17. A(H 9,C 0,H 10) 108.81 0.000046 -0.59 108.22 18. A(H 8,C 0,H 10) 108.10 -0.001135 0.68 108.78 19. A(O 1,C 0,H 8) 113.67 0.002470 -1.13 112.54 20. A(O 1,C 0,H 10) 110.74 -0.001241 0.92 111.66 21. A(H 8,C 0,H 9) 107.70 -0.001360 0.37 108.08 22. A(O 1,C 0,H 9) 107.68 0.001156 -0.29 107.40 23. A(C 0,O 1,C 2) 122.64 0.004983 -2.16 120.48 24. A(C 3,C 2,C 7) 119.34 0.000006 0.48 119.82 25. A(O 1,C 2,C 7) 115.66 -0.000595 -0.51 115.16 26. A(O 1,C 2,C 3) 124.99 0.000591 0.02 125.02 27. A(C 2,C 3,C 4) 119.86 0.000477 -0.26 119.60 28. A(C 2,C 3,H 11) 120.22 -0.001453 0.98 121.20 29. A(C 4,C 3,H 11) 119.92 0.000977 -0.72 119.20 30. A(C 5,C 4,H 12) 120.18 0.000438 0.06 120.24 31. A(C 3,C 4,H 12) 118.96 0.000037 0.06 119.02 32. A(C 3,C 4,C 5) 120.86 -0.000475 -0.12 120.75 33. A(C 4,C 5,C 6) 119.07 0.000073 0.30 119.37 34. A(C 6,C 5,H 13) 120.44 -0.000042 -0.09 120.35 35. A(C 4,C 5,H 13) 120.49 -0.000031 -0.21 120.28 36. A(C 7,C 6,H 14) 120.27 0.001956 -1.24 119.03 37. A(C 5,C 6,H 14) 119.13 -0.001726 1.10 120.23 38. A(C 5,C 6,C 7) 120.61 -0.000230 0.13 120.74 39. A(C 6,C 7,H 15) 120.56 -0.002040 1.20 121.77 40. A(C 2,C 7,H 15) 119.18 0.001890 -0.67 118.51 41. A(C 2,C 7,C 6) 120.26 0.000150 -0.54 119.72 42. D(C 2,O 1,C 0,H 9) 146.17 -0.002120 8.60 154.77 43. D(C 2,O 1,C 0,H 10) -94.98 -0.002072 8.24 -86.73 44. D(C 2,O 1,C 0,H 8) 26.94 -0.002713 9.03 35.98 45. D(C 7,C 2,O 1,C 0) -174.98 -0.001299 4.92 -170.06 46. D(C 3,C 2,O 1,C 0) 5.71 -0.001446 5.48 11.20 47. D(C 4,C 3,C 2,O 1) -179.95 0.000094 -0.23 -180.18 48. D(C 4,C 3,C 2,C 7) 0.77 -0.000054 0.36 1.13 49. D(H 11,C 3,C 2,O 1) 0.53 -0.000010 0.16 0.69 50. D(H 11,C 3,C 2,C 7) -178.74 -0.000158 0.75 -178.00 51. D(H 12,C 4,C 3,H 11) -0.52 0.000092 -0.39 -0.91 52. D(H 12,C 4,C 3,C 2) 179.96 -0.000000 -0.00 179.96 53. D(C 5,C 4,C 3,H 11) 179.10 0.000115 -0.55 178.55 54. D(C 5,C 4,C 3,C 2) -0.42 0.000023 -0.16 -0.58 55. D(C 6,C 5,C 4,H 12) 179.53 0.000052 -0.26 179.27 56. D(C 6,C 5,C 4,C 3) -0.09 0.000030 -0.10 -0.18 57. D(H 13,C 5,C 4,H 12) -0.19 0.000042 -0.16 -0.35 58. D(H 13,C 5,C 4,C 3) -179.81 0.000019 0.00 -179.80 59. D(H 14,C 6,C 5,H 13) -0.08 -0.000008 0.01 -0.07 60. D(H 14,C 6,C 5,C 4) -179.80 -0.000019 0.11 -179.69 61. D(C 7,C 6,C 5,H 13) 179.95 -0.000033 0.07 180.02 62. D(C 7,C 6,C 5,C 4) 0.23 -0.000044 0.17 0.40 63. D(H 15,C 7,C 6,H 14) -0.10 -0.000005 -0.01 -0.10 64. D(H 15,C 7,C 6,C 5) 179.87 0.000020 -0.07 179.80 65. D(C 2,C 7,C 6,H 14) -179.84 -0.000014 0.08 -179.76 66. D(C 2,C 7,C 6,C 5) 0.13 0.000011 0.01 0.15 67. D(H 15,C 7,C 2,C 3) 179.62 0.000046 -0.20 179.42 68. D(H 15,C 7,C 2,O 1) 0.28 -0.000097 0.33 0.61 69. D(C 6,C 7,C 2,C 3) -0.63 0.000045 -0.28 -0.91 70. D(C 6,C 7,C 2,O 1) -179.98 -0.000098 0.25 -179.73 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 10.141926 6.859093 7.536691 O 9.142555 7.441839 8.349501 C 7.872175 7.565370 7.894594 C 7.367407 6.955350 6.725722 C 6.029495 7.157612 6.362097 C 5.185166 7.947439 7.150958 C 5.690095 8.539207 8.322960 C 7.020340 8.353463 8.699353 H 10.019396 7.110826 6.470146 H 11.108960 7.255424 7.870987 H 10.163927 5.759923 7.642539 H 7.998099 6.314439 6.103932 H 5.648186 6.680566 5.453381 H 4.141186 8.097643 6.861690 H 5.040661 9.155632 8.953216 H 7.430425 8.807173 9.603233 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 19.165462 12.961808 14.242281 1 O 8.0000 0 15.999 17.276925 14.063038 15.778271 2 C 6.0000 0 12.011 14.876255 14.296478 14.918621 3 C 6.0000 0 12.011 13.922382 13.143707 12.709772 4 C 6.0000 0 12.011 11.394094 13.525926 12.022620 5 C 6.0000 0 12.011 9.798544 15.018484 13.513353 6 C 6.0000 0 12.011 10.752722 16.136763 15.728116 7 C 6.0000 0 12.011 13.266520 15.785756 16.439394 8 H 1.0000 0 1.008 18.933915 13.437513 12.226803 9 H 1.0000 0 1.008 20.992892 13.710764 14.874010 10 H 1.0000 0 1.008 19.207038 10.884677 14.442307 11 H 1.0000 0 1.008 15.114217 11.932560 11.534760 12 H 1.0000 0 1.008 10.673524 12.624441 10.305397 13 H 1.0000 0 1.008 7.825708 15.302328 12.966715 14 H 1.0000 0 1.008 9.525468 17.301638 16.919126 15 H 1.0000 0 1.008 14.041468 16.643145 18.147480 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.413858295828 0.00000000 0.00000000 C 2 1 0 1.355015039791 120.48169067 0.00000000 C 3 2 1 1.411799963362 125.01322332 11.19648572 C 4 3 2 1.401121577704 119.59715750 179.81709816 C 5 4 3 1.399650188529 120.74500145 359.41646796 C 6 5 4 1.406673981792 119.36992244 359.81987343 C 7 6 5 1.394891953087 120.73832011 0.40189987 H 1 2 3 1.102678971275 112.54519214 35.96569017 H 1 2 3 1.097263923634 107.39308740 154.77844193 H 1 2 3 1.104474346760 111.66460680 273.27028932 H 4 3 2 1.093234862581 121.19439864 0.69656275 H 5 4 3 1.094866835591 119.01639732 179.95723547 H 6 5 4 1.093678152996 120.28226347 180.19744421 H 7 6 5 1.094973533648 120.23168172 180.30821565 H 8 7 6 1.091339531286 121.76755434 179.80086623 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.671804971288 0.00000000 0.00000000 C 2 1 0 2.560607332549 120.48169067 0.00000000 C 3 2 1 2.667915286634 125.01322332 11.19648572 C 4 3 2 2.647736062188 119.59715750 179.81709816 C 5 4 3 2.644955539610 120.74500145 359.41646796 C 6 5 4 2.658228585299 119.36992244 359.81987343 C 7 6 5 2.635963777745 120.73832011 0.40189987 H 1 2 3 2.083761269343 112.54519214 35.96569017 H 1 2 3 2.073528312299 107.39308740 154.77844193 H 1 2 3 2.087154037318 111.66460680 273.27028932 H 4 3 2 2.065914490334 121.19439864 0.69656275 H 5 4 3 2.068998472381 119.01639732 179.95723547 H 6 5 4 2.066752187815 120.28226347 180.19744421 H 7 6 5 2.069200102486 120.23168172 180.30821565 H 8 7 6 2.062332833253 121.76755434 179.80086623 ************************************************************ * Program running with 32 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 ------------------------------------------------------------------------------ Reading SHARK input file orca.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 16 Number of basis functions ... 152 Number of shells ... 72 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 480 # of shells in Aux-J ... 160 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 2628 Shell pairs after pre-screening ... 2460 Total number of primitive shell pairs ... 9444 Primitive shell pairs kept ... 6554 la=0 lb=0: 768 shell pairs la=1 lb=0: 899 shell pairs la=1 lb=1: 280 shell pairs la=2 lb=0: 300 shell pairs la=2 lb=1: 179 shell pairs la=2 lb=2: 34 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 343.782303184032 Eh SHARK setup successfully completed in 0.9 seconds Maximum memory used throughout the entire GTOINT-calculation: 11.2 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.966e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.112 sec Total time needed ... 0.115 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 74053 Total number of batches ... 1165 Average number of points per batch ... 63 Average number of grid points per atom ... 4628 Time for grid setup = 0.833 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 9440 Total number of batches ... 153 Average number of points per batch ... 61 Average number of grid points per atom ... 590 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20509 Total number of batches ... 329 Average number of points per batch ... 62 Average number of grid points per atom ... 1282 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 45154 Total number of batches ... 715 Average number of points per batch ... 63 Average number of grid points per atom ... 2822 UseSFitting ... on Time for X-Grid setup = 1.923 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -346.2963858146 0.000000000000 0.01534675 0.00028098 0.0616007 0.7000 1 -346.2992073247 -0.002821510080 0.01405514 0.00026295 0.0486773 0.7000 ***Turning on DIIS*** 2 -346.3014423514 -0.002235026696 0.03622989 0.00069891 0.0365404 0.0000 3 -346.3071602963 -0.005717944876 0.00362272 0.00010145 0.0048495 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 4 -346.30723712 -0.0000768226 0.000397 0.000397 0.001432 0.000044 *** Restarting incremental Fock matrix formation *** 5 -346.30724394 -0.0000068255 0.000125 0.000474 0.001070 0.000032 6 -346.30724473 -0.0000007847 0.000201 0.000382 0.000510 0.000018 7 -346.30724555 -0.0000008236 0.000079 0.000154 0.000338 0.000010 8 -346.30724568 -0.0000001233 0.000036 0.000059 0.000121 0.000004 9 -346.30724571 -0.0000000345 0.000015 0.000027 0.000096 0.000003 10 -346.30724573 -0.0000000157 0.000006 0.000018 0.000030 0.000001 11 -346.30724573 0.0000000006 0.000007 0.000011 0.000018 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Old exchange energy = -9.448038839 Eh New exchange energy = -9.448059222 Eh Exchange energy change after final integration = -0.000020383 Eh Total energy after final integration = -346.307266112 Eh Final COS-X integration done in = 0.497 sec Total Energy : -346.30726611 Eh -9423.49979 eV Last Energy change ... -3.9357e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3323e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 29 sec Maximum memory used throughout the entire SCF-calculation: 51.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.307266112422 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 16 Basis set dimensions ... 152 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.4 sec) COSX-gradient ... done ( 0.6 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001698418 0.000848071 -0.000449774 2 O : -0.006095125 -0.000907464 0.003221521 3 C : 0.005811438 0.001367414 -0.000055171 4 C : -0.002612010 -0.001563300 -0.004072981 5 C : 0.001352187 -0.002254669 -0.003234188 6 C : -0.001820063 0.000152653 -0.000902086 7 C : -0.000346721 0.001301125 0.001597535 8 C : 0.001915644 0.003052509 0.006714805 9 H : 0.000499594 -0.001008363 0.000225960 10 H : -0.001029080 -0.000638136 -0.002133276 11 H : 0.001507603 0.000975493 0.000816970 12 H : 0.000083100 -0.001251688 -0.001309198 13 H : -0.000021559 -0.000533352 -0.000779960 14 H : -0.000643592 -0.000051334 -0.000263975 15 H : 0.000090197 0.000596993 0.001009616 16 H : -0.000419680 -0.000088858 -0.000210082 Difference to translation invariance: : -0.0000296462 -0.0000029083 0.0001757134 Difference to rotation invariance: : 0.0027308669 -0.0036608333 0.0000087088 Norm of the cartesian gradient ... 0.0146672625 RMS gradient ... 0.0021170370 MAX gradient ... 0.0067148049 ------- TIMINGS ------- Total SCF gradient time ... 2.059 sec One electron gradient .... 0.045 sec ( 2.2%) RI-J Coulomb gradient .... 0.401 sec ( 19.5%) COSX gradient .... 0.635 sec ( 30.8%) XC gradient .... 0.173 sec ( 8.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 39.9 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 .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 70 Current Energy .... -346.307266112 Eh Current gradient norm .... 0.014667263 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 .... 0.938735101 Lowest eigenvalues of augmented Hessian: -0.001432537 0.008412215 0.027188078 0.027634015 0.028102815 Length of the computed step .... 0.367131833 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001433 iter: 1 x= -0.002882 g= 30.900630 f(x)= 0.044786 iter: 2 x= -0.003352 g= 19.452399 f(x)= 0.009147 iter: 3 x= -0.003387 g= 16.979257 f(x)= 0.000599 iter: 4 x= -0.003388 g= 16.811025 f(x)= 0.000003 iter: 5 x= -0.003388 g= 16.810187 f(x)= 0.000000 iter: 6 x= -0.003388 g= 16.810187 f(x)= 0.000000 The output lambda is .... -0.003388 (6 iterations) The final length of the internal step .... 0.300000000 Converting the step to cartesian space: Initial RMS(Int)= 0.0358568583 Transforming coordinates: Iter 0: RMS(Cart)= 0.1016784593 RMS(Int)= 0.0362739082 Iter 1: RMS(Cart)= 0.0089347651 RMS(Int)= 0.0068300433 Iter 2: RMS(Cart)= 0.0015883139 RMS(Int)= 0.0008174751 Iter 3: RMS(Cart)= 0.0002896409 RMS(Int)= 0.0002112637 Iter 4: RMS(Cart)= 0.0000525605 RMS(Int)= 0.0000308720 Iter 5: RMS(Cart)= 0.0000095209 RMS(Int)= 0.0000063978 Iter 6: RMS(Cart)= 0.0000017295 RMS(Int)= 0.0000011415 Iter 7: RMS(Cart)= 0.0000003141 RMS(Int)= 0.0000001900 Iter 8: RMS(Cart)= 0.0000000572 RMS(Int)= 0.0000000415 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0013062098 0.0000050000 NO RMS gradient 0.0017013588 0.0001000000 NO MAX gradient 0.0072802891 0.0003000000 NO RMS step 0.0358568583 0.0020000000 NO MAX step 0.1669479547 0.0040000000 NO ........................................................ Max(Bonds) 0.0026 Max(Angles) 1.76 Max(Dihed) 9.57 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(O 1,C 0) 1.4139 0.002755 0.0017 1.4156 2. B(C 2,O 1) 1.3550 -0.002597 0.0014 1.3564 3. B(C 3,C 2) 1.4118 0.007280 -0.0022 1.4096 4. B(C 4,C 3) 1.4011 0.000108 0.0008 1.4020 5. B(C 5,C 4) 1.3997 0.004073 -0.0012 1.3984 6. B(C 6,C 5) 1.4067 0.005186 -0.0026 1.4041 7. B(C 7,C 2) 1.4122 0.003922 0.0007 1.4129 8. B(C 7,C 6) 1.3949 0.001797 -0.0001 1.3948 9. B(H 8,C 0) 1.1027 -0.000481 0.0010 1.1037 10. B(H 9,C 0) 1.0973 -0.001788 0.0010 1.0983 11. B(H 10,C 0) 1.1045 -0.000873 0.0008 1.1053 12. B(H 11,C 3) 1.0932 0.001532 -0.0012 1.0921 13. B(H 12,C 4) 1.0949 0.000894 -0.0009 1.0940 14. B(H 13,C 5) 1.0937 0.000677 -0.0004 1.0933 15. B(H 14,C 6) 1.0950 0.000858 -0.0005 1.0944 16. B(H 15,C 7) 1.0913 -0.000375 -0.0002 1.0912 17. A(H 9,C 0,H 10) 108.22 -0.001309 -0.16 108.06 18. A(H 8,C 0,H 10) 108.79 -0.000336 0.44 109.23 19. A(O 1,C 0,H 8) 112.55 0.001038 -0.99 111.56 20. A(O 1,C 0,H 10) 111.66 0.000378 0.58 112.25 21. A(H 8,C 0,H 9) 108.07 -0.001375 0.55 108.61 22. A(O 1,C 0,H 9) 107.39 0.001462 -0.40 106.99 23. A(C 0,O 1,C 2) 120.48 0.001523 -1.76 118.73 24. A(C 3,C 2,C 7) 119.82 0.001527 0.16 119.98 25. A(O 1,C 2,C 7) 115.16 -0.004162 0.21 115.36 26. A(O 1,C 2,C 3) 125.01 0.002635 -0.37 124.64 27. A(C 2,C 3,C 4) 119.60 -0.000233 -0.16 119.43 28. A(C 2,C 3,H 11) 121.19 0.001097 0.52 121.71 29. A(C 4,C 3,H 11) 119.20 -0.000864 -0.36 118.84 30. A(C 5,C 4,H 12) 120.24 0.000879 -0.07 120.16 31. A(C 3,C 4,H 12) 119.02 0.000209 0.02 119.04 32. A(C 3,C 4,C 5) 120.75 -0.001089 0.05 120.79 33. A(C 4,C 5,C 6) 119.37 0.001349 0.06 119.43 34. A(C 6,C 5,H 13) 120.35 -0.000515 -0.01 120.34 35. A(C 4,C 5,H 13) 120.28 -0.000834 -0.05 120.23 36. A(C 7,C 6,H 14) 119.03 -0.001063 -0.70 118.33 37. A(C 5,C 6,H 14) 120.23 0.000591 0.68 120.91 38. A(C 5,C 6,C 7) 120.74 0.000472 0.02 120.76 39. A(C 6,C 7,H 15) 121.77 0.000717 0.75 122.52 40. A(C 2,C 7,H 15) 118.51 0.001310 -0.63 117.88 41. A(C 2,C 7,C 6) 119.72 -0.002027 -0.12 119.60 42. D(C 2,O 1,C 0,H 9) 154.78 -0.001972 9.39 164.16 43. D(C 2,O 1,C 0,H 10) -86.73 -0.002441 9.27 -77.46 44. D(C 2,O 1,C 0,H 8) 35.97 -0.001832 9.57 45.53 45. D(C 7,C 2,O 1,C 0) -170.06 -0.000404 3.20 -166.86 46. D(C 3,C 2,O 1,C 0) 11.20 -0.000386 3.36 14.56 47. D(C 4,C 3,C 2,O 1) 179.82 0.000073 -0.30 179.51 48. D(C 4,C 3,C 2,C 7) 1.13 0.000156 -0.11 1.01 49. D(H 11,C 3,C 2,O 1) 0.70 0.000131 -0.22 0.48 50. D(H 11,C 3,C 2,C 7) -177.99 0.000214 -0.03 -178.02 51. D(H 12,C 4,C 3,H 11) -0.90 -0.000028 -0.08 -0.98 52. D(H 12,C 4,C 3,C 2) 179.96 0.000011 -0.02 179.94 53. D(C 5,C 4,C 3,H 11) 178.55 -0.000102 -0.01 178.54 54. D(C 5,C 4,C 3,C 2) -0.58 -0.000062 0.05 -0.53 55. D(C 6,C 5,C 4,H 12) 179.27 -0.000083 0.07 179.34 56. D(C 6,C 5,C 4,C 3) -0.18 -0.000004 -0.00 -0.18 57. D(H 13,C 5,C 4,H 12) -0.35 -0.000007 -0.06 -0.41 58. D(H 13,C 5,C 4,C 3) -179.80 0.000072 -0.13 -179.93 59. D(H 14,C 6,C 5,H 13) -0.07 -0.000032 0.06 -0.01 60. D(H 14,C 6,C 5,C 4) -179.69 0.000046 -0.06 -179.76 61. D(C 7,C 6,C 5,H 13) -179.98 -0.000054 0.16 -179.82 62. D(C 7,C 6,C 5,C 4) 0.40 0.000024 0.03 0.43 63. D(H 15,C 7,C 6,H 14) -0.11 -0.000037 0.05 -0.05 64. D(H 15,C 7,C 6,C 5) 179.80 -0.000014 -0.04 179.76 65. D(C 2,C 7,C 6,H 14) -179.76 0.000025 -0.01 -179.77 66. D(C 2,C 7,C 6,C 5) 0.15 0.000048 -0.11 0.04 67. D(H 15,C 7,C 2,C 3) 179.42 -0.000065 0.07 179.49 68. D(H 15,C 7,C 2,O 1) 0.61 -0.000069 0.24 0.84 69. D(C 6,C 7,C 2,C 3) -0.91 -0.000127 0.15 -0.76 70. D(C 6,C 7,C 2,O 1) -179.73 -0.000130 0.31 -179.42 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 10.126241 6.880282 7.518674 O 9.142737 7.432772 8.373857 C 7.873637 7.558960 7.911928 C 7.374764 6.924637 6.756199 C 6.038140 7.124300 6.383242 C 5.194482 7.934646 7.149493 C 5.694674 8.550875 8.307758 C 7.022471 8.370465 8.695001 H 10.072469 7.314146 6.505296 H 11.104323 7.125943 7.953607 H 10.049182 5.779962 7.448173 H 7.998720 6.266300 6.148042 H 5.657986 6.629664 5.484569 H 4.153354 8.083113 6.850712 H 5.054671 9.186646 8.927439 H 7.442146 8.838286 9.587009 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 19.135823 13.001849 14.208235 1 O 8.0000 0 15.999 17.277270 14.045904 15.824296 2 C 6.0000 0 12.011 14.879017 14.284364 14.951378 3 C 6.0000 0 12.011 13.936285 13.085668 12.767365 4 C 6.0000 0 12.011 11.410431 13.462976 12.062579 5 C 6.0000 0 12.011 9.816149 14.994309 13.510584 6 C 6.0000 0 12.011 10.761374 16.158813 15.699387 7 C 6.0000 0 12.011 13.270548 15.817887 16.431170 8 H 1.0000 0 1.008 19.034208 13.821733 12.293228 9 H 1.0000 0 1.008 20.984129 13.466080 15.030140 10 H 1.0000 0 1.008 18.990202 10.922546 14.075007 11 H 1.0000 0 1.008 15.115390 11.841591 11.618116 12 H 1.0000 0 1.008 10.692045 12.528250 10.364334 13 H 1.0000 0 1.008 7.848702 15.274870 12.945970 14 H 1.0000 0 1.008 9.551945 17.360245 16.870415 15 H 1.0000 0 1.008 14.063618 16.701941 18.116822 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.415578541038 0.00000000 0.00000000 C 2 1 0 1.356435823440 118.72560463 0.00000000 C 3 2 1 1.409592174394 124.64409045 14.55853338 C 4 3 2 1.401972073708 119.43537322 179.52206286 C 5 4 3 1.398413603061 120.79293869 359.46718040 C 6 5 4 1.404103565191 119.43320592 359.81314842 C 7 6 5 1.394830007928 120.75508831 0.43533331 H 1 2 3 1.103659480079 111.55682478 45.52195748 H 1 2 3 1.098252810016 106.98977801 164.17096237 H 1 2 3 1.105265499337 112.24957498 282.54708199 H 4 3 2 1.092054105969 121.71324830 0.47882281 H 5 4 3 1.093981114580 119.04104173 179.93994084 H 6 5 4 1.093279313131 120.22942953 180.06755531 H 7 6 5 1.094446294650 120.91060651 180.24642301 H 8 7 6 1.091174703829 122.52213056 179.76506369 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.675055763617 0.00000000 0.00000000 C 2 1 0 2.563292224542 118.72560463 0.00000000 C 3 2 1 2.663743170124 124.64409045 14.55853338 C 4 3 2 2.649343266713 119.43537322 179.52206286 C 5 4 3 2.642618731735 120.79293869 359.46718040 C 6 5 4 2.653371201873 119.43320592 359.81314842 C 7 6 5 2.635846718358 120.75508831 0.43533331 H 1 2 3 2.085614162455 111.55682478 45.52195748 H 1 2 3 2.075397036739 106.98977801 164.17096237 H 1 2 3 2.088649099019 112.24957498 282.54708199 H 4 3 2 2.063683183705 121.71324830 0.47882281 H 5 4 3 2.067324702238 119.04104173 179.93994084 H 6 5 4 2.065998489699 120.22942953 180.06755531 H 7 6 5 2.068203765173 120.91060651 180.24642301 H 8 7 6 2.062021354499 122.52213056 179.76506369 ************************************************************ * Program running with 32 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 ------------------------------------------------------------------------------ Reading SHARK input file orca.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 16 Number of basis functions ... 152 Number of shells ... 72 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 480 # of shells in Aux-J ... 160 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 Organizing shell pair data ... done ( 0.2 sec) Shell pair information Total number of shell pairs ... 2628 Shell pairs after pre-screening ... 2463 Total number of primitive shell pairs ... 9444 Primitive shell pairs kept ... 6551 la=0 lb=0: 768 shell pairs la=1 lb=0: 900 shell pairs la=1 lb=1: 280 shell pairs la=2 lb=0: 301 shell pairs la=2 lb=1: 179 shell pairs la=2 lb=2: 35 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 344.246406899925 Eh SHARK setup successfully completed in 0.8 seconds Maximum memory used throughout the entire GTOINT-calculation: 11.2 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.953e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.059 sec Total time needed ... 0.063 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 74054 Total number of batches ... 1163 Average number of points per batch ... 63 Average number of grid points per atom ... 4628 Time for grid setup = 0.808 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 9448 Total number of batches ... 154 Average number of points per batch ... 61 Average number of grid points per atom ... 590 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20512 Total number of batches ... 329 Average number of points per batch ... 62 Average number of grid points per atom ... 1282 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 45141 Total number of batches ... 714 Average number of points per batch ... 63 Average number of grid points per atom ... 2821 UseSFitting ... on Time for X-Grid setup = 1.641 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -346.2993794616 0.000000000000 0.01292872 0.00024493 0.0530320 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -346.30163590 -0.0022564403 0.003165 0.003165 0.039578 0.000763 *** Restarting incremental Fock matrix formation *** 2 -346.30786240 -0.0062265019 0.001866 0.003379 0.006837 0.000214 3 -346.30804464 -0.0001822392 0.000265 0.001200 0.001719 0.000063 4 -346.30804029 0.0000043490 0.000646 0.001057 0.001217 0.000034 5 -346.30804987 -0.0000095779 0.000095 0.000319 0.000313 0.000012 6 -346.30804970 0.0000001689 0.000120 0.000184 0.000182 0.000007 7 -346.30805004 -0.0000003396 0.000015 0.000044 0.000061 0.000002 8 -346.30805004 0.0000000033 0.000017 0.000025 0.000039 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -9.448543610 Eh New exchange energy = -9.448553838 Eh Exchange energy change after final integration = -0.000010228 Eh Total energy after final integration = -346.308060279 Eh Final COS-X integration done in = 0.456 sec Total Energy : -346.30806028 Eh -9423.52140 eV Last Energy change ... -1.1840e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.7732e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 26 sec Maximum memory used throughout the entire SCF-calculation: 51.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.308060279208 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 16 Basis set dimensions ... 152 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.4 sec) COSX-gradient ... done ( 0.6 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000482724 -0.000443179 -0.002725014 2 O : -0.005570717 0.000593618 0.004907112 3 C : 0.005326062 0.000508119 -0.002167310 4 C : 0.000031485 -0.002030618 -0.002452789 5 C : 0.000442533 -0.001966672 -0.003200047 6 C : -0.000439016 0.000242569 -0.000005753 7 C : -0.002411687 -0.000276922 -0.001695345 8 C : 0.000009402 0.005030828 0.007967048 9 H : -0.000116813 0.000235523 0.000473306 10 H : -0.000267975 -0.000345514 -0.001220194 11 H : 0.001622577 0.000110806 0.000795675 12 H : -0.000987843 -0.001239113 -0.001199781 13 H : 0.000118778 -0.000252706 -0.000266879 14 H : -0.000324988 -0.000060269 -0.000220845 15 H : 0.001409442 0.000600645 0.001627873 16 H : 0.000695399 -0.000676936 -0.000562050 Difference to translation invariance: : 0.0000193630 0.0000301794 0.0000550082 Difference to rotation invariance: : 0.0006757573 -0.0008192350 -0.0000760905 Norm of the cartesian gradient ... 0.0153183924 RMS gradient ... 0.0022110195 MAX gradient ... 0.0079670479 ------- TIMINGS ------- Total SCF gradient time ... 2.123 sec One electron gradient .... 0.007 sec ( 0.3%) RI-J Coulomb gradient .... 0.421 sec ( 19.8%) COSX gradient .... 0.573 sec ( 27.0%) XC gradient .... 0.253 sec ( 11.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 39.9 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 .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 70 Current Energy .... -346.308060279 Eh Current gradient norm .... 0.015318392 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 .... 0.985184584 Lowest eigenvalues of augmented Hessian: -0.000634675 0.008414400 0.027220416 0.028077455 0.028244687 Length of the computed step .... 0.174076346 The final length of the internal step .... 0.174076346 Converting the step to cartesian space: Initial RMS(Int)= 0.0208061029 Transforming coordinates: Iter 0: RMS(Cart)= 0.0423414988 RMS(Int)= 0.7509846295 Iter 1: RMS(Cart)= 0.0015924016 RMS(Int)= 0.0012015602 Iter 2: RMS(Cart)= 0.0001179242 RMS(Int)= 0.0000549891 Iter 3: RMS(Cart)= 0.0000090160 RMS(Int)= 0.0000069895 Iter 4: RMS(Cart)= 0.0000006818 RMS(Int)= 0.0000003297 Iter 5: RMS(Cart)= 0.0000000521 RMS(Int)= 0.0000000399 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007941668 0.0000050000 NO RMS gradient 0.0015377031 0.0001000000 NO MAX gradient 0.0055982649 0.0003000000 NO RMS step 0.0208061029 0.0020000000 NO MAX step 0.0982209000 0.0040000000 NO ........................................................ Max(Bonds) 0.0047 Max(Angles) 0.48 Max(Dihed) 5.63 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(O 1,C 0) 1.4156 0.003000 -0.0019 1.4137 2. B(C 2,O 1) 1.3564 -0.002872 0.0031 1.3596 3. B(C 3,C 2) 1.4096 0.005598 -0.0047 1.4049 4. B(C 4,C 3) 1.4020 0.000344 0.0000 1.4020 5. B(C 5,C 4) 1.3984 0.003094 -0.0026 1.3958 6. B(C 6,C 5) 1.4041 0.003239 -0.0031 1.4010 7. B(C 7,C 2) 1.4129 0.004259 -0.0032 1.4097 8. B(C 7,C 6) 1.3948 0.001623 -0.0012 1.3936 9. B(H 8,C 0) 1.1037 -0.000328 0.0007 1.1043 10. B(H 9,C 0) 1.0983 -0.000802 0.0013 1.0995 11. B(H 10,C 0) 1.1053 -0.000276 0.0004 1.1057 12. B(H 11,C 3) 1.0921 0.000853 -0.0015 1.0905 13. B(H 12,C 4) 1.0940 0.000296 -0.0006 1.0934 14. B(H 13,C 5) 1.0933 0.000363 -0.0006 1.0927 15. B(H 14,C 6) 1.0944 0.000444 -0.0007 1.0937 16. B(H 15,C 7) 1.0912 -0.000486 0.0006 1.0918 17. A(H 9,C 0,H 10) 108.06 -0.001367 0.20 108.26 18. A(H 8,C 0,H 10) 109.23 0.000528 -0.05 109.18 19. A(O 1,C 0,H 8) 111.56 -0.000770 -0.22 111.34 20. A(O 1,C 0,H 10) 112.25 0.001260 -0.03 112.22 21. A(H 8,C 0,H 9) 108.61 -0.000696 0.37 108.98 22. A(O 1,C 0,H 9) 106.99 0.000950 -0.26 106.73 23. A(C 0,O 1,C 2) 118.73 -0.002984 -0.16 118.57 24. A(C 3,C 2,C 7) 119.98 0.001858 -0.20 119.78 25. A(O 1,C 2,C 7) 115.36 -0.003435 0.48 115.84 26. A(O 1,C 2,C 3) 124.64 0.001572 -0.28 124.37 27. A(C 2,C 3,C 4) 119.44 -0.000642 0.02 119.46 28. A(C 2,C 3,H 11) 121.71 0.002077 -0.11 121.60 29. A(C 4,C 3,H 11) 118.84 -0.001437 0.09 118.94 30. A(C 5,C 4,H 12) 120.16 0.000710 -0.13 120.04 31. A(C 3,C 4,H 12) 119.04 0.000190 -0.01 119.03 32. A(C 3,C 4,C 5) 120.79 -0.000901 0.14 120.93 33. A(C 4,C 5,C 6) 119.43 0.001504 -0.15 119.28 34. A(C 6,C 5,H 13) 120.34 -0.000579 0.06 120.40 35. A(C 4,C 5,H 13) 120.23 -0.000925 0.09 120.32 36. A(C 7,C 6,H 14) 118.33 -0.002629 0.16 118.49 37. A(C 5,C 6,H 14) 120.91 0.001895 -0.07 120.85 38. A(C 5,C 6,C 7) 120.76 0.000734 -0.09 120.66 39. A(C 6,C 7,H 15) 122.52 0.002321 -0.07 122.45 40. A(C 2,C 7,H 15) 117.88 0.000236 -0.22 117.66 41. A(C 2,C 7,C 6) 119.60 -0.002557 0.29 119.88 42. D(C 2,O 1,C 0,H 9) 164.17 -0.001253 5.56 169.73 43. D(C 2,O 1,C 0,H 10) -77.45 -0.001606 5.63 -71.83 44. D(C 2,O 1,C 0,H 8) 45.52 -0.000560 5.37 50.89 45. D(C 7,C 2,O 1,C 0) -166.87 0.000848 -1.14 -168.01 46. D(C 3,C 2,O 1,C 0) 14.56 0.001019 -1.52 13.04 47. D(C 4,C 3,C 2,O 1) 179.52 0.000042 -0.21 179.31 48. D(C 4,C 3,C 2,C 7) 1.01 0.000290 -0.60 0.40 49. D(H 11,C 3,C 2,O 1) 0.48 0.000207 -0.49 -0.01 50. D(H 11,C 3,C 2,C 7) -178.03 0.000455 -0.88 -178.91 51. D(H 12,C 4,C 3,H 11) -0.99 -0.000134 0.32 -0.67 52. D(H 12,C 4,C 3,C 2) 179.94 -0.000008 0.03 179.97 53. D(C 5,C 4,C 3,H 11) 178.54 -0.000248 0.56 179.10 54. D(C 5,C 4,C 3,C 2) -0.53 -0.000121 0.28 -0.26 55. D(C 6,C 5,C 4,H 12) 179.34 -0.000163 0.36 179.69 56. D(C 6,C 5,C 4,C 3) -0.19 -0.000046 0.11 -0.07 57. D(H 13,C 5,C 4,H 12) -0.41 -0.000058 0.11 -0.30 58. D(H 13,C 5,C 4,C 3) -179.93 0.000059 -0.14 -180.07 59. D(H 14,C 6,C 5,H 13) -0.01 -0.000027 0.05 0.04 60. D(H 14,C 6,C 5,C 4) -179.75 0.000079 -0.20 -179.95 61. D(C 7,C 6,C 5,H 13) -179.82 -0.000021 0.09 -179.73 62. D(C 7,C 6,C 5,C 4) 0.44 0.000085 -0.16 0.27 63. D(H 15,C 7,C 6,H 14) -0.05 -0.000043 0.07 0.02 64. D(H 15,C 7,C 6,C 5) 179.77 -0.000041 0.04 179.81 65. D(C 2,C 7,C 6,H 14) -179.77 0.000062 -0.14 -179.92 66. D(C 2,C 7,C 6,C 5) 0.04 0.000064 -0.17 -0.13 67. D(H 15,C 7,C 2,C 3) 179.50 -0.000153 0.34 179.84 68. D(H 15,C 7,C 2,O 1) 0.85 0.000009 -0.01 0.84 69. D(C 6,C 7,C 2,C 3) -0.77 -0.000247 0.56 -0.21 70. D(C 6,C 7,C 2,O 1) -179.41 -0.000085 0.21 -179.21 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 10.123565 6.878468 7.513723 O 9.153396 7.455207 8.365029 C 7.877391 7.572955 7.910775 C 7.382285 6.933465 6.762063 C 6.041599 7.116217 6.394976 C 5.192028 7.919536 7.157384 C 5.691155 8.548327 8.305597 C 7.021776 8.382587 8.685163 H 10.119786 7.356475 6.518232 H 11.101177 7.047134 7.987802 H 9.979973 5.788684 7.393981 H 8.013213 6.286907 6.151224 H 5.663754 6.615536 5.499409 H 4.149046 8.055982 6.861414 H 5.047869 9.182576 8.922160 H 7.441988 8.860944 9.572067 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 19.130765 12.998421 14.198878 1 O 8.0000 0 15.999 17.297412 14.088299 15.807614 2 C 6.0000 0 12.011 14.886112 14.310811 14.949199 3 C 6.0000 0 12.011 13.950497 13.102351 12.778448 4 C 6.0000 0 12.011 11.416967 13.447702 12.084753 5 C 6.0000 0 12.011 9.811510 14.965755 13.525495 6 C 6.0000 0 12.011 10.754725 16.153997 15.695304 7 C 6.0000 0 12.011 13.269233 15.840793 16.412580 8 H 1.0000 0 1.008 19.123625 13.901724 12.317674 9 H 1.0000 0 1.008 20.978184 13.317153 15.094759 10 H 1.0000 0 1.008 18.859416 10.939027 13.972599 11 H 1.0000 0 1.008 15.142777 11.880532 11.624129 12 H 1.0000 0 1.008 10.702943 12.501551 10.392376 13 H 1.0000 0 1.008 7.840561 15.223599 12.966194 14 H 1.0000 0 1.008 9.539089 17.352553 16.860438 15 H 1.0000 0 1.008 14.063319 16.744758 18.088585 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.413710344394 0.00000000 0.00000000 C 2 1 0 1.359558528372 118.56891799 0.00000000 C 3 2 1 1.404854513071 124.37054955 13.04134402 C 4 3 2 1.401995309049 119.45706001 179.31267081 C 5 4 3 1.395835887287 120.93305888 359.74151874 C 6 5 4 1.401035347277 119.28112565 359.92170101 C 7 6 5 1.393589387555 120.66374290 0.27301484 H 1 2 3 1.104312743783 111.34004397 50.89936428 H 1 2 3 1.099511043281 106.73524093 169.72822539 H 1 2 3 1.105706523864 112.22090160 288.17202673 H 4 3 2 1.090519285577 121.60051004 0.00000000 H 5 4 3 1.093384573968 119.02769026 179.97384906 H 6 5 4 1.092715008920 120.32243747 179.92966203 H 7 6 5 1.093726687311 120.84545115 180.05342162 H 8 7 6 1.091788537437 122.45510258 179.81262348 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.671525383596 0.00000000 0.00000000 C 2 1 0 2.569193281659 118.56891799 0.00000000 C 3 2 1 2.654790287707 124.37054955 13.04134402 C 4 3 2 2.649387175145 119.45706001 179.31267081 C 5 4 3 2.637747554871 120.93305888 359.74151874 C 6 5 4 2.647573110297 119.28112565 359.92170101 C 7 6 5 2.633502285619 120.66374290 0.27301484 H 1 2 3 2.086848651948 111.34004397 50.89936428 H 1 2 3 2.077774753024 106.73524093 169.72822539 H 1 2 3 2.089482514594 112.22090160 288.17202673 H 4 3 2 2.060782793500 121.60051004 0.00000000 H 5 4 3 2.066197403853 119.02769026 179.97384906 H 6 5 4 2.064932109283 120.32243747 179.92966203 H 7 6 5 2.066843904380 120.84545115 180.05342162 H 8 7 6 2.063181331910 122.45510258 179.81262348 ************************************************************ * Program running with 32 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 ------------------------------------------------------------------------------ Reading SHARK input file orca.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 16 Number of basis functions ... 152 Number of shells ... 72 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 480 # of shells in Aux-J ... 160 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 2628 Shell pairs after pre-screening ... 2463 Total number of primitive shell pairs ... 9444 Primitive shell pairs kept ... 6556 la=0 lb=0: 768 shell pairs la=1 lb=0: 900 shell pairs la=1 lb=1: 280 shell pairs la=2 lb=0: 301 shell pairs la=2 lb=1: 179 shell pairs la=2 lb=2: 35 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 344.603458324973 Eh SHARK setup successfully completed in 1.1 seconds Maximum memory used throughout the entire GTOINT-calculation: 11.2 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.890e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.117 sec Total time needed ... 0.120 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 74061 Total number of batches ... 1164 Average number of points per batch ... 63 Average number of grid points per atom ... 4629 Time for grid setup = 0.950 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 9463 Total number of batches ... 154 Average number of points per batch ... 61 Average number of grid points per atom ... 591 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20533 Total number of batches ... 328 Average number of points per batch ... 62 Average number of grid points per atom ... 1283 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 45142 Total number of batches ... 715 Average number of points per batch ... 63 Average number of grid points per atom ... 2821 UseSFitting ... on Time for X-Grid setup = 1.990 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -346.3068607940 0.000000000000 0.00559027 0.00013143 0.0205449 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -346.30729421 -0.0004334136 0.001087 0.001087 0.017067 0.000393 *** Restarting incremental Fock matrix formation *** 2 -346.30848771 -0.0011935056 0.000669 0.001442 0.002870 0.000091 3 -346.30852284 -0.0000351264 0.000176 0.000412 0.000987 0.000039 4 -346.30852146 0.0000013807 0.000285 0.000353 0.000720 0.000021 5 -346.30852477 -0.0000033135 0.000037 0.000134 0.000158 0.000007 6 -346.30852473 0.0000000392 0.000051 0.000090 0.000104 0.000004 7 -346.30852483 -0.0000000926 0.000011 0.000039 0.000032 0.000001 8 -346.30852483 -0.0000000015 0.000018 0.000026 0.000018 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -9.450212265 Eh New exchange energy = -9.450212997 Eh Exchange energy change after final integration = -0.000000732 Eh Total energy after final integration = -346.308525563 Eh Final COS-X integration done in = 0.445 sec Total Energy : -346.30852556 Eh -9423.53406 eV Last Energy change ... -3.3972e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2968e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 26 sec Maximum memory used throughout the entire SCF-calculation: 51.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.308525563164 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 16 Basis set dimensions ... 152 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.3 sec) COSX-gradient ... done ( 0.5 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000028772 -0.000404788 -0.002909920 2 O : -0.002050421 -0.000131788 0.003695674 3 C : 0.001394990 0.000462389 -0.002327808 4 C : 0.001599872 -0.000928302 0.000019076 5 C : -0.000328902 -0.000639149 -0.001259594 6 C : 0.000748489 0.000188168 0.000706255 7 C : -0.002448887 -0.001257806 -0.002908664 8 C : -0.001205385 0.003340753 0.003917042 9 H : -0.000498584 0.000525245 0.000516487 10 H : 0.000387242 -0.000151400 -0.000173332 11 H : 0.000872504 -0.000216731 0.000594507 12 H : -0.001044121 -0.000450603 -0.000494096 13 H : 0.000111921 0.000070533 0.000131746 14 H : 0.000040586 0.000016914 -0.000090466 15 H : 0.001384375 0.000291582 0.001121689 16 H : 0.001046291 -0.000658220 -0.000438050 Difference to translation invariance: : 0.0000387415 0.0000567963 0.0001005475 Difference to rotation invariance: : 0.0007662868 -0.0013867300 0.0001677052 Norm of the cartesian gradient ... 0.0096655985 RMS gradient ... 0.0013951090 MAX gradient ... 0.0039170422 ------- TIMINGS ------- Total SCF gradient time ... 1.601 sec One electron gradient .... 0.007 sec ( 0.4%) RI-J Coulomb gradient .... 0.271 sec ( 16.9%) COSX gradient .... 0.511 sec ( 31.9%) XC gradient .... 0.150 sec ( 9.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 39.8 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 .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 70 Current Energy .... -346.308525563 Eh Current gradient norm .... 0.009665599 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 .... 0.984337333 Lowest eigenvalues of augmented Hessian: -0.000527456 0.007415334 0.024423835 0.027241114 0.028087665 Length of the computed step .... 0.179100438 The final length of the internal step .... 0.179100438 Converting the step to cartesian space: Initial RMS(Int)= 0.0214065968 Transforming coordinates: Iter 0: RMS(Cart)= 0.0442268331 RMS(Int)= 1.6783444769 Iter 1: RMS(Cart)= 0.0019385660 RMS(Int)= 0.0008544501 Iter 2: RMS(Cart)= 0.0001249143 RMS(Int)= 0.0000622971 Iter 3: RMS(Cart)= 0.0000108847 RMS(Int)= 0.0000051510 Iter 4: RMS(Cart)= 0.0000006940 RMS(Int)= 0.0000003582 Iter 5: RMS(Cart)= 0.0000000588 RMS(Int)= 0.0000000291 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004652840 0.0000050000 NO RMS gradient 0.0008274571 0.0001000000 NO MAX gradient 0.0032899891 0.0003000000 NO RMS step 0.0214065968 0.0020000000 NO MAX step 0.0813257755 0.0040000000 NO ........................................................ Max(Bonds) 0.0042 Max(Angles) 0.68 Max(Dihed) 4.66 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(O 1,C 0) 1.4137 0.001862 -0.0038 1.4099 2. B(C 2,O 1) 1.3596 -0.000605 0.0023 1.3618 3. B(C 3,C 2) 1.4049 0.001260 -0.0040 1.4008 4. B(C 4,C 3) 1.4020 0.000281 -0.0004 1.4016 5. B(C 5,C 4) 1.3958 0.000676 -0.0022 1.3937 6. B(C 6,C 5) 1.4010 -0.000027 -0.0015 1.3995 7. B(C 7,C 2) 1.4097 0.001940 -0.0042 1.4055 8. B(C 7,C 6) 1.3936 0.000669 -0.0015 1.3920 9. B(H 8,C 0) 1.1043 -0.000224 0.0007 1.1050 10. B(H 9,C 0) 1.0995 0.000239 0.0003 1.0998 11. B(H 10,C 0) 1.1057 0.000039 0.0003 1.1060 12. B(H 11,C 3) 1.0905 -0.000057 -0.0010 1.0896 13. B(H 12,C 4) 1.0934 -0.000173 -0.0001 1.0933 14. B(H 13,C 5) 1.0927 -0.000009 -0.0004 1.0923 15. B(H 14,C 6) 1.0937 -0.000016 -0.0005 1.0932 16. B(H 15,C 7) 1.0918 -0.000247 0.0008 1.0926 17. A(H 9,C 0,H 10) 108.26 -0.000734 0.36 108.62 18. A(H 8,C 0,H 10) 109.18 0.000739 -0.33 108.85 19. A(O 1,C 0,H 8) 111.34 -0.001309 0.26 111.60 20. A(O 1,C 0,H 10) 112.22 0.000795 -0.26 111.96 21. A(H 8,C 0,H 9) 108.99 0.000036 0.21 109.19 22. A(O 1,C 0,H 9) 106.74 0.000451 -0.21 106.52 23. A(C 0,O 1,C 2) 118.57 -0.003290 0.68 119.25 24. A(C 3,C 2,C 7) 119.78 0.000864 -0.31 119.48 25. A(O 1,C 2,C 7) 115.84 -0.000847 0.40 116.24 26. A(O 1,C 2,C 3) 124.37 -0.000018 -0.09 124.28 27. A(C 2,C 3,C 4) 119.46 -0.000458 0.11 119.56 28. A(C 2,C 3,H 11) 121.60 0.001459 -0.42 121.18 29. A(C 4,C 3,H 11) 118.94 -0.001002 0.32 119.26 30. A(C 5,C 4,H 12) 120.04 0.000174 -0.11 119.93 31. A(C 3,C 4,H 12) 119.03 0.000075 -0.03 119.00 32. A(C 3,C 4,C 5) 120.93 -0.000249 0.14 121.07 33. A(C 4,C 5,C 6) 119.28 0.000707 -0.21 119.07 34. A(C 6,C 5,H 13) 120.40 -0.000283 0.08 120.48 35. A(C 4,C 5,H 13) 120.32 -0.000424 0.13 120.46 36. A(C 7,C 6,H 14) 118.49 -0.002093 0.61 119.10 37. A(C 5,C 6,H 14) 120.85 0.001637 -0.48 120.37 38. A(C 5,C 6,C 7) 120.66 0.000456 -0.13 120.53 39. A(C 6,C 7,H 15) 122.46 0.001994 -0.53 121.92 40. A(C 2,C 7,H 15) 117.66 -0.000674 0.11 117.78 41. A(C 2,C 7,C 6) 119.88 -0.001321 0.42 120.30 42. D(C 2,O 1,C 0,H 9) 169.73 -0.000629 4.50 174.23 43. D(C 2,O 1,C 0,H 10) -71.83 -0.000792 4.66 -67.17 44. D(C 2,O 1,C 0,H 8) 50.90 -0.000217 4.23 55.12 45. D(C 7,C 2,O 1,C 0) -168.01 0.001114 -4.14 -172.15 46. D(C 3,C 2,O 1,C 0) 13.04 0.001225 -4.64 8.40 47. D(C 4,C 3,C 2,O 1) 179.31 0.000003 -0.09 179.22 48. D(C 4,C 3,C 2,C 7) 0.40 0.000136 -0.62 -0.22 49. D(H 11,C 3,C 2,O 1) -0.01 0.000120 -0.54 -0.55 50. D(H 11,C 3,C 2,C 7) -178.93 0.000253 -1.07 -179.99 51. D(H 12,C 4,C 3,H 11) -0.68 -0.000113 0.50 -0.18 52. D(H 12,C 4,C 3,C 2) 179.97 -0.000015 0.07 180.04 53. D(C 5,C 4,C 3,H 11) 179.09 -0.000160 0.72 179.81 54. D(C 5,C 4,C 3,C 2) -0.26 -0.000063 0.29 0.03 55. D(C 6,C 5,C 4,H 12) 179.69 -0.000081 0.36 180.04 56. D(C 6,C 5,C 4,C 3) -0.08 -0.000033 0.13 0.05 57. D(H 13,C 5,C 4,H 12) -0.31 -0.000054 0.20 -0.10 58. D(H 13,C 5,C 4,C 3) 179.93 -0.000006 -0.02 179.91 59. D(H 14,C 6,C 5,H 13) 0.05 0.000015 -0.04 0.00 60. D(H 14,C 6,C 5,C 4) -179.95 0.000042 -0.20 -180.15 61. D(C 7,C 6,C 5,H 13) -179.73 0.000035 -0.08 -179.81 62. D(C 7,C 6,C 5,C 4) 0.27 0.000061 -0.24 0.04 63. D(H 15,C 7,C 6,H 14) 0.03 -0.000012 0.05 0.08 64. D(H 15,C 7,C 6,C 5) 179.81 -0.000024 0.09 179.90 65. D(C 2,C 7,C 6,H 14) -179.91 0.000023 -0.12 -180.04 66. D(C 2,C 7,C 6,C 5) -0.13 0.000012 -0.09 -0.21 67. D(H 15,C 7,C 2,C 3) 179.84 -0.000079 0.36 180.20 68. D(H 15,C 7,C 2,O 1) 0.84 0.000036 -0.11 0.73 69. D(C 6,C 7,C 2,C 3) -0.21 -0.000111 0.52 0.31 70. D(C 6,C 7,C 2,O 1) -179.21 0.000004 0.05 -179.17 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 10.127695 6.865045 7.517945 O 9.169562 7.502309 8.332656 C 7.883764 7.600985 7.894995 C 7.388800 6.963331 6.750136 C 6.040963 7.120436 6.399289 C 5.183305 7.902271 7.170972 C 5.684935 8.538049 8.312358 C 7.021704 8.393061 8.672668 H 10.172812 7.319388 6.511666 H 11.098999 6.995034 8.017229 H 9.926793 5.782590 7.412617 H 8.032310 6.342763 6.127306 H 5.664199 6.618034 5.504343 H 4.134900 8.019082 6.887368 H 5.031598 9.158326 8.931688 H 7.437661 8.880296 9.557764 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 19.138570 12.973056 14.206857 1 O 8.0000 0 15.999 17.327960 14.177310 15.746437 2 C 6.0000 0 12.011 14.898155 14.363781 14.919379 3 C 6.0000 0 12.011 13.962808 13.158788 12.755908 4 C 6.0000 0 12.011 11.415766 13.455674 12.092903 5 C 6.0000 0 12.011 9.795026 14.933127 13.551173 6 C 6.0000 0 12.011 10.742969 16.134575 15.708080 7 C 6.0000 0 12.011 13.269097 15.860587 16.388968 8 H 1.0000 0 1.008 19.223829 13.831638 12.305266 9 H 1.0000 0 1.008 20.974069 13.218698 15.150366 10 H 1.0000 0 1.008 18.758921 10.927511 14.007816 11 H 1.0000 0 1.008 15.178867 11.986085 11.578931 12 H 1.0000 0 1.008 10.703786 12.506272 10.401701 13 H 1.0000 0 1.008 7.813829 15.153868 13.015240 14 H 1.0000 0 1.008 9.508342 17.306729 16.878445 15 H 1.0000 0 1.008 14.055141 16.781327 18.061556 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.409921665872 0.00000000 0.00000000 C 2 1 0 1.361821749944 119.25336209 0.00000000 C 3 2 1 1.400819952457 124.28337024 8.40339971 C 4 3 2 1.401584664756 119.56084464 179.21322099 C 5 4 3 1.393678194401 121.06907479 0.03644208 C 6 5 4 1.399503079189 119.06835370 0.05645062 C 7 6 5 1.392047559648 120.52946416 0.03411939 H 1 2 3 1.105015453834 111.59941948 55.12871703 H 1 2 3 1.099823804262 106.52379710 174.22402464 H 1 2 3 1.105968400560 111.96023813 292.82933250 H 4 3 2 1.089553254766 121.18232514 359.44313240 H 5 4 3 1.093291349270 118.99921295 180.04563816 H 6 5 4 1.092349296056 120.45544489 179.90531810 H 7 6 5 1.093235043533 120.36945493 179.84952978 H 8 7 6 1.092616862123 121.92498693 179.89471833 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.664365818780 0.00000000 0.00000000 C 2 1 0 2.573470150611 119.25336209 0.00000000 C 3 2 1 2.647166073076 124.28337024 8.40339971 C 4 3 2 2.648611169892 119.56084464 179.21322099 C 5 4 3 2.633670106236 121.06907479 0.03644208 C 6 5 4 2.644677543247 119.06835370 0.05645062 C 7 6 5 2.630588653129 120.52946416 0.03411939 H 1 2 3 2.088176581497 111.59941948 55.12871703 H 1 2 3 2.078365785622 106.52379710 174.22402464 H 1 2 3 2.089977389829 111.96023813 292.82933250 H 4 3 2 2.058957259830 121.18232514 359.44313240 H 5 4 3 2.066021234706 118.99921295 180.04563816 H 6 5 4 2.064241012127 120.45544489 179.90531810 H 7 6 5 2.065914832283 120.36945493 179.84952978 H 8 7 6 2.064746638716 121.92498693 179.89471833 ************************************************************ * Program running with 32 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 ------------------------------------------------------------------------------ Reading SHARK input file orca.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 16 Number of basis functions ... 152 Number of shells ... 72 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 480 # of shells in Aux-J ... 160 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 Organizing shell pair data ... done ( 0.2 sec) Shell pair information Total number of shell pairs ... 2628 Shell pairs after pre-screening ... 2461 Total number of primitive shell pairs ... 9444 Primitive shell pairs kept ... 6555 la=0 lb=0: 768 shell pairs la=1 lb=0: 900 shell pairs la=1 lb=1: 279 shell pairs la=2 lb=0: 301 shell pairs la=2 lb=1: 179 shell pairs la=2 lb=2: 34 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 344.803073305753 Eh SHARK setup successfully completed in 0.9 seconds Maximum memory used throughout the entire GTOINT-calculation: 11.2 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.828e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.078 sec Total time needed ... 0.081 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 74067 Total number of batches ... 1165 Average number of points per batch ... 63 Average number of grid points per atom ... 4629 Time for grid setup = 1.099 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 9460 Total number of batches ... 154 Average number of points per batch ... 61 Average number of grid points per atom ... 591 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20531 Total number of batches ... 328 Average number of points per batch ... 62 Average number of grid points per atom ... 1283 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 45118 Total number of batches ... 715 Average number of points per batch ... 63 Average number of grid points per atom ... 2820 UseSFitting ... on Time for X-Grid setup = 1.668 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -346.3063955797 0.000000000000 0.00362614 0.00014787 0.0203419 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -346.30703505 -0.0006394678 0.002049 0.002049 0.011169 0.000446 *** Restarting incremental Fock matrix formation *** 2 -346.30880342 -0.0017683677 0.001066 0.002587 0.002225 0.000115 3 -346.30885863 -0.0000552099 0.000163 0.000690 0.000940 0.000038 4 -346.30885753 0.0000010905 0.000324 0.000517 0.000610 0.000019 5 -346.30886055 -0.0000030171 0.000041 0.000117 0.000152 0.000007 6 -346.30886053 0.0000000197 0.000043 0.000071 0.000099 0.000004 7 -346.30886061 -0.0000000819 0.000012 0.000044 0.000039 0.000002 8 -346.30886061 -0.0000000006 0.000018 0.000028 0.000025 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -9.451838695 Eh New exchange energy = -9.451837214 Eh Exchange energy change after final integration = 0.000001481 Eh Total energy after final integration = -346.308859137 Eh Final COS-X integration done in = 0.576 sec Total Energy : -346.30885914 Eh -9423.54314 eV Last Energy change ... -3.0564e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.2172e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 29 sec Maximum memory used throughout the entire SCF-calculation: 51.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.308859137028 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 16 Basis set dimensions ... 152 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 0.5 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000506728 0.000367466 -0.001461766 2 O : 0.001472044 -0.001814638 0.000970837 3 C : -0.002625534 0.000934057 -0.001234806 4 C : 0.001629206 0.000535979 0.001972006 5 C : -0.000587231 0.000691463 0.000949225 6 C : 0.001168799 0.000050809 0.000743071 7 C : -0.001072315 -0.001228410 -0.002075895 8 C : -0.001300530 -0.000078647 -0.001563090 9 H : -0.000614733 0.000221051 0.000253833 10 H : 0.000434834 0.000063175 0.000534369 11 H : 0.000001294 -0.000097838 0.000395600 12 H : -0.000617735 0.000409245 0.000250043 13 H : -0.000003248 0.000221669 0.000270319 14 H : 0.000227677 0.000073862 0.000034867 15 H : 0.000571194 -0.000056070 0.000176186 16 H : 0.000787719 -0.000256786 -0.000096480 Difference to translation invariance: : -0.0000218316 0.0000363868 0.0001183192 Difference to rotation invariance: : 0.0012179943 -0.0025917274 0.0007357220 Norm of the cartesian gradient ... 0.0065414199 RMS gradient ... 0.0009441726 MAX gradient ... 0.0026255345 ------- TIMINGS ------- Total SCF gradient time ... 1.838 sec One electron gradient .... 0.007 sec ( 0.4%) RI-J Coulomb gradient .... 0.215 sec ( 11.7%) COSX gradient .... 0.464 sec ( 25.2%) XC gradient .... 0.236 sec ( 12.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 39.9 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 .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 70 Current Energy .... -346.308859137 Eh Current gradient norm .... 0.006541420 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 .... 0.991001323 Lowest eigenvalues of augmented Hessian: -0.000178354 0.005643000 0.019776995 0.027267672 0.028089931 Length of the computed step .... 0.135067503 The final length of the internal step .... 0.135067503 Converting the step to cartesian space: Initial RMS(Int)= 0.0161436544 Transforming coordinates: Iter 0: RMS(Cart)= 0.0312318106 RMS(Int)= 1.0613189653 Iter 1: RMS(Cart)= 0.0011394257 RMS(Int)= 0.0004632589 Iter 2: RMS(Cart)= 0.0000576275 RMS(Int)= 0.0000296005 Iter 3: RMS(Cart)= 0.0000040040 RMS(Int)= 0.0000017255 Iter 4: RMS(Cart)= 0.0000001999 RMS(Int)= 0.0000001063 Iter 5: RMS(Cart)= 0.0000000135 RMS(Int)= 0.0000000060 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003335739 0.0000050000 NO RMS gradient 0.0006458973 0.0001000000 NO MAX gradient 0.0026111999 0.0003000000 NO RMS step 0.0161436544 0.0020000000 NO MAX step 0.0631714333 0.0040000000 NO ........................................................ Max(Bonds) 0.0017 Max(Angles) 0.30 Max(Dihed) 3.62 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(O 1,C 0) 1.4099 0.000177 -0.0017 1.4082 2. B(C 2,O 1) 1.3618 0.001997 -0.0010 1.3608 3. B(C 3,C 2) 1.4008 -0.002611 0.0004 1.4012 4. B(C 4,C 3) 1.4016 0.000053 -0.0002 1.4014 5. B(C 5,C 4) 1.3937 -0.001473 0.0002 1.3939 6. B(C 6,C 5) 1.3995 -0.002357 0.0012 1.4007 7. B(C 7,C 2) 1.4055 -0.001171 -0.0006 1.4048 8. B(C 7,C 6) 1.3920 -0.000399 -0.0003 1.3917 9. B(H 8,C 0) 1.1050 -0.000150 0.0006 1.1056 10. B(H 9,C 0) 1.0998 0.000628 -0.0006 1.0992 11. B(H 10,C 0) 1.1060 0.000058 0.0002 1.1062 12. B(H 11,C 3) 1.0896 -0.000736 0.0004 1.0900 13. B(H 12,C 4) 1.0933 -0.000318 0.0002 1.0935 14. B(H 13,C 5) 1.0923 -0.000220 0.0001 1.0924 15. B(H 14,C 6) 1.0932 -0.000278 0.0001 1.0933 16. B(H 15,C 7) 1.0926 0.000103 0.0001 1.0927 17. A(H 9,C 0,H 10) 108.62 0.000039 0.16 108.78 18. A(H 8,C 0,H 10) 108.85 0.000498 -0.21 108.65 19. A(O 1,C 0,H 8) 111.60 -0.000803 0.19 111.79 20. A(O 1,C 0,H 10) 111.96 -0.000147 -0.03 111.93 21. A(H 8,C 0,H 9) 109.19 0.000573 -0.02 109.17 22. A(O 1,C 0,H 9) 106.52 -0.000136 -0.09 106.44 23. A(C 0,O 1,C 2) 119.25 -0.000151 0.16 119.42 24. A(C 3,C 2,C 7) 119.47 -0.000528 -0.04 119.43 25. A(O 1,C 2,C 7) 116.24 0.001078 0.03 116.27 26. A(O 1,C 2,C 3) 124.28 -0.000551 0.01 124.30 27. A(C 2,C 3,C 4) 119.56 0.000027 0.03 119.59 28. A(C 2,C 3,H 11) 121.18 0.000249 -0.19 120.99 29. A(C 4,C 3,H 11) 119.26 -0.000275 0.16 119.42 30. A(C 5,C 4,H 12) 119.93 -0.000338 0.00 119.94 31. A(C 3,C 4,H 12) 119.00 -0.000058 -0.00 118.99 32. A(C 3,C 4,C 5) 121.07 0.000395 0.00 121.07 33. A(C 4,C 5,C 6) 119.07 -0.000391 -0.03 119.04 34. A(C 6,C 5,H 13) 120.48 0.000157 0.01 120.48 35. A(C 4,C 5,H 13) 120.46 0.000234 0.02 120.47 36. A(C 7,C 6,H 14) 119.10 -0.000525 0.30 119.40 37. A(C 5,C 6,H 14) 120.37 0.000587 -0.26 120.11 38. A(C 5,C 6,C 7) 120.53 -0.000062 -0.04 120.49 39. A(C 6,C 7,H 15) 121.92 0.000583 -0.29 121.64 40. A(C 2,C 7,H 15) 117.78 -0.001141 0.21 117.99 41. A(C 2,C 7,C 6) 120.30 0.000559 0.08 120.37 42. D(C 2,O 1,C 0,H 9) 174.22 -0.000167 3.34 177.57 43. D(C 2,O 1,C 0,H 10) -67.17 -0.000286 3.46 -63.71 44. D(C 2,O 1,C 0,H 8) 55.13 -0.000329 3.31 58.44 45. D(C 7,C 2,O 1,C 0) -172.15 0.000830 -3.42 -175.57 46. D(C 3,C 2,O 1,C 0) 8.40 0.000843 -3.62 4.78 47. D(C 4,C 3,C 2,O 1) 179.21 -0.000069 0.11 179.32 48. D(C 4,C 3,C 2,C 7) -0.22 -0.000063 -0.10 -0.32 49. D(H 11,C 3,C 2,O 1) -0.56 -0.000045 -0.11 -0.67 50. D(H 11,C 3,C 2,C 7) -179.99 -0.000039 -0.32 -180.31 51. D(H 12,C 4,C 3,H 11) -0.18 -0.000021 0.23 0.05 52. D(H 12,C 4,C 3,C 2) -179.95 0.000002 0.02 -179.94 53. D(C 5,C 4,C 3,H 11) 179.81 0.000007 0.27 180.08 54. D(C 5,C 4,C 3,C 2) 0.04 0.000030 0.05 0.09 55. D(C 6,C 5,C 4,H 12) -179.95 0.000032 0.07 -179.88 56. D(C 6,C 5,C 4,C 3) 0.06 0.000004 0.04 0.10 57. D(H 13,C 5,C 4,H 12) -0.10 -0.000021 0.12 0.02 58. D(H 13,C 5,C 4,C 3) 179.91 -0.000049 0.08 179.99 59. D(H 14,C 6,C 5,H 13) 0.00 0.000030 -0.07 -0.07 60. D(H 14,C 6,C 5,C 4) 179.85 -0.000023 -0.03 179.82 61. D(C 7,C 6,C 5,H 13) -179.81 0.000051 -0.13 -179.95 62. D(C 7,C 6,C 5,C 4) 0.03 -0.000001 -0.09 -0.05 63. D(H 15,C 7,C 6,H 14) 0.08 0.000015 -0.00 0.07 64. D(H 15,C 7,C 6,C 5) 179.89 -0.000005 0.05 179.95 65. D(C 2,C 7,C 6,H 14) 179.96 -0.000017 -0.02 179.95 66. D(C 2,C 7,C 6,C 5) -0.22 -0.000036 0.04 -0.18 67. D(H 15,C 7,C 2,C 3) -179.80 0.000040 0.05 -179.75 68. D(H 15,C 7,C 2,O 1) 0.73 0.000053 -0.15 0.58 69. D(C 6,C 7,C 2,C 3) 0.31 0.000068 0.06 0.36 70. D(C 6,C 7,C 2,O 1) -179.17 0.000081 -0.14 -179.30 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 10.126219 6.856933 7.521681 O 9.179902 7.541543 8.308326 C 7.890005 7.622656 7.882461 C 7.394460 6.982667 6.738677 C 6.042171 7.122528 6.398587 C 5.179803 7.890601 7.179218 C 5.682667 8.530810 8.319007 C 7.023710 8.401193 8.667919 H 10.207194 7.289826 6.507598 H 11.091906 6.960407 8.036525 H 9.885567 5.781234 7.428824 H 8.045139 6.376574 6.108300 H 5.665532 6.617975 5.504500 H 4.127355 7.993117 6.904921 H 5.022344 9.139931 8.942109 H 7.436026 8.893004 9.552346 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 19.135781 12.957725 14.213917 1 O 8.0000 0 15.999 17.347501 14.251452 15.700461 2 C 6.0000 0 12.011 14.909948 14.404733 14.895693 3 C 6.0000 0 12.011 13.973505 13.195327 12.734254 4 C 6.0000 0 12.011 11.418048 13.459627 12.091576 5 C 6.0000 0 12.011 9.788410 14.911074 13.566757 6 C 6.0000 0 12.011 10.738684 16.120895 15.720645 7 C 6.0000 0 12.011 13.272889 15.875954 16.379993 8 H 1.0000 0 1.008 19.288802 13.775775 12.297578 9 H 1.0000 0 1.008 20.960664 13.153264 15.186831 10 H 1.0000 0 1.008 18.681014 10.924949 14.038442 11 H 1.0000 0 1.008 15.203109 12.049979 11.543014 12 H 1.0000 0 1.008 10.706303 12.506161 10.401998 13 H 1.0000 0 1.008 7.799571 15.104802 13.048410 14 H 1.0000 0 1.008 9.490855 17.271967 16.898137 15 H 1.0000 0 1.008 14.052052 16.805342 18.051317 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.408196747259 0.00000000 0.00000000 C 2 1 0 1.360799790754 119.41621718 0.00000000 C 3 2 1 1.401211316093 124.29541484 4.78397267 C 4 3 2 1.401395721067 119.58893353 179.32031087 C 5 4 3 1.393915103874 121.06911715 0.08998389 C 6 5 4 1.400663366895 119.04312873 0.09714055 C 7 6 5 1.391739539909 120.48945580 359.94721553 H 1 2 3 1.105584949387 111.79256967 58.44233144 H 1 2 3 1.099236670442 106.43698584 177.56624859 H 1 2 3 1.106193399788 111.92893415 296.29372453 H 4 3 2 1.090002656554 120.99291943 359.33294449 H 5 4 3 1.093535613736 118.99438492 180.06477412 H 6 5 4 1.092426420639 120.47195710 179.98972856 H 7 6 5 1.093302556684 120.10563069 179.81953707 H 8 7 6 1.092745299039 121.63918371 179.94534425 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.661106194998 0.00000000 0.00000000 C 2 1 0 2.571538927622 119.41621718 0.00000000 C 3 2 1 2.647905643167 124.29541484 4.78397267 C 4 3 2 2.648254118065 119.58893353 179.32031087 C 5 4 3 2.634117800259 121.06911715 0.08998389 C 6 5 4 2.646870169248 119.04312873 0.09714055 C 7 6 5 2.630006580177 120.48945580 359.94721553 H 1 2 3 2.089252772126 111.79256967 58.44233144 H 1 2 3 2.077256263499 106.43698584 177.56624859 H 1 2 3 2.090402576750 111.92893415 296.29372453 H 4 3 2 2.059806506133 120.99291943 359.33294449 H 5 4 3 2.066482827650 118.99438492 180.06477412 H 6 5 4 2.064386756467 120.47195710 179.98972856 H 7 6 5 2.066042413648 120.10563069 179.81953707 H 8 7 6 2.064989349314 121.63918371 179.94534425 ************************************************************ * Program running with 32 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 ------------------------------------------------------------------------------ Reading SHARK input file orca.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 16 Number of basis functions ... 152 Number of shells ... 72 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 480 # of shells in Aux-J ... 160 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 2628 Shell pairs after pre-screening ... 2462 Total number of primitive shell pairs ... 9444 Primitive shell pairs kept ... 6560 la=0 lb=0: 769 shell pairs la=1 lb=0: 900 shell pairs la=1 lb=1: 279 shell pairs la=2 lb=0: 301 shell pairs la=2 lb=1: 179 shell pairs la=2 lb=2: 34 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating Nuclear repulsion ... done ( 0.1 sec) ENN= 344.836814046242 Eh SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire GTOINT-calculation: 11.2 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.827e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.092 sec Total time needed ... 0.095 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 74053 Total number of batches ... 1163 Average number of points per batch ... 63 Average number of grid points per atom ... 4628 Time for grid setup = 0.876 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 9463 Total number of batches ... 154 Average number of points per batch ... 61 Average number of grid points per atom ... 591 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20540 Total number of batches ... 332 Average number of points per batch ... 61 Average number of grid points per atom ... 1284 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 45120 Total number of batches ... 714 Average number of points per batch ... 63 Average number of grid points per atom ... 2820 UseSFitting ... on Time for X-Grid setup = 1.579 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -346.3076241077 0.000000000000 0.00277892 0.00009533 0.0152627 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -346.30797929 -0.0003551812 0.001611 0.001611 0.008635 0.000298 *** Restarting incremental Fock matrix formation *** 2 -346.30896152 -0.0009822322 0.000829 0.001748 0.001783 0.000085 3 -346.30899161 -0.0000300855 0.000114 0.000540 0.000532 0.000021 4 -346.30899138 0.0000002262 0.000269 0.000439 0.000309 0.000011 5 -346.30899227 -0.0000008891 0.000037 0.000079 0.000111 0.000005 6 -346.30899228 -0.0000000074 0.000027 0.000033 0.000054 0.000002 7 -346.30899230 -0.0000000278 0.000005 0.000008 0.000033 0.000001 8 -346.30899231 -0.0000000016 0.000003 0.000007 0.000011 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -9.451912655 Eh New exchange energy = -9.451907591 Eh Exchange energy change after final integration = 0.000005065 Eh Total energy after final integration = -346.308987246 Eh Final COS-X integration done in = 0.408 sec Total Energy : -346.30898725 Eh -9423.54663 eV Last Energy change ... -4.0932e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 27 sec Maximum memory used throughout the entire SCF-calculation: 51.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.308987245627 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 16 Basis set dimensions ... 152 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.3 sec) COSX-gradient ... done ( 0.5 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000380043 0.000693031 -0.000493433 2 O : 0.001644398 -0.001790270 -0.000097736 3 C : -0.002259110 0.000971205 -0.000294023 4 C : 0.000883136 0.000576298 0.001740120 5 C : -0.000281728 0.000693847 0.001041719 6 C : 0.000603589 -0.000059067 0.000231859 7 C : -0.000119893 -0.000492893 -0.000579787 8 C : -0.000722654 -0.001059698 -0.002486096 9 H : -0.000464524 0.000070391 0.000017420 10 H : 0.000026979 0.000125476 0.000575796 11 H : -0.000270100 -0.000148143 0.000096245 12 H : -0.000100498 0.000353962 0.000232076 13 H : -0.000052497 0.000135203 0.000149058 14 H : 0.000146662 0.000036753 0.000044101 15 H : 0.000093786 -0.000101651 -0.000140120 16 H : 0.000396330 -0.000026665 0.000030436 Difference to translation invariance: : -0.0000960820 -0.0000222238 0.0000676360 Difference to rotation invariance: : 0.0013910511 -0.0027758905 0.0008143140 Norm of the cartesian gradient ... 0.0053549114 RMS gradient ... 0.0007729149 MAX gradient ... 0.0024860962 ------- TIMINGS ------- Total SCF gradient time ... 1.756 sec One electron gradient .... 0.006 sec ( 0.4%) RI-J Coulomb gradient .... 0.333 sec ( 19.0%) COSX gradient .... 0.533 sec ( 30.3%) XC gradient .... 0.169 sec ( 9.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 39.8 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 .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 70 Current Energy .... -346.308987246 Eh Current gradient norm .... 0.005354911 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 .... 0.992286158 Lowest eigenvalues of augmented Hessian: -0.000128249 0.004390834 0.015946048 0.027260869 0.028092101 Length of the computed step .... 0.124932176 The final length of the internal step .... 0.124932176 Converting the step to cartesian space: Initial RMS(Int)= 0.0149322511 Transforming coordinates: Iter 0: RMS(Cart)= 0.0312610990 RMS(Int)= 1.4992181493 Iter 1: RMS(Cart)= 0.0012208126 RMS(Int)= 0.0004815058 Iter 2: RMS(Cart)= 0.0000635177 RMS(Int)= 0.0000318057 Iter 3: RMS(Cart)= 0.0000048167 RMS(Int)= 0.0000018563 Iter 4: RMS(Cart)= 0.0000002479 RMS(Int)= 0.0000001310 Iter 5: RMS(Cart)= 0.0000000187 RMS(Int)= 0.0000000071 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001281086 0.0000050000 NO RMS gradient 0.0005579947 0.0001000000 NO MAX gradient 0.0024583183 0.0003000000 NO RMS step 0.0149322511 0.0020000000 NO MAX step 0.0709352289 0.0040000000 NO ........................................................ Max(Bonds) 0.0021 Max(Angles) 0.28 Max(Dihed) 4.06 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(O 1,C 0) 1.4082 -0.000657 -0.0005 1.4077 2. B(C 2,O 1) 1.3608 0.001357 -0.0018 1.3590 3. B(C 3,C 2) 1.4012 -0.002458 0.0021 1.4034 4. B(C 4,C 3) 1.4014 -0.000033 -0.0001 1.4013 5. B(C 5,C 4) 1.3939 -0.001211 0.0009 1.3948 6. B(C 6,C 5) 1.4007 -0.001568 0.0017 1.4024 7. B(C 7,C 2) 1.4048 -0.001626 0.0011 1.4059 8. B(C 7,C 6) 1.3917 -0.000539 0.0002 1.3920 9. B(H 8,C 0) 1.1056 -0.000009 0.0004 1.1059 10. B(H 9,C 0) 1.0992 0.000307 -0.0004 1.0988 11. B(H 10,C 0) 1.1062 0.000188 -0.0002 1.1060 12. B(H 11,C 3) 1.0900 -0.000387 0.0005 1.0905 13. B(H 12,C 4) 1.0935 -0.000167 0.0002 1.0938 14. B(H 13,C 5) 1.0924 -0.000154 0.0002 1.0926 15. B(H 14,C 6) 1.0933 -0.000198 0.0002 1.0935 16. B(H 15,C 7) 1.0927 0.000163 -0.0002 1.0926 17. A(H 9,C 0,H 10) 108.78 0.000303 0.07 108.85 18. A(H 8,C 0,H 10) 108.64 0.000208 -0.16 108.48 19. A(O 1,C 0,H 8) 111.79 -0.000370 0.21 112.01 20. A(O 1,C 0,H 10) 111.93 -0.000255 0.02 111.95 21. A(H 8,C 0,H 9) 109.17 0.000628 -0.20 108.97 22. A(O 1,C 0,H 9) 106.44 -0.000480 0.06 106.49 23. A(C 0,O 1,C 2) 119.42 0.000233 0.12 119.53 24. A(C 3,C 2,C 7) 119.43 -0.000516 0.03 119.47 25. A(O 1,C 2,C 7) 116.27 0.001224 -0.15 116.12 26. A(O 1,C 2,C 3) 124.30 -0.000708 0.11 124.41 27. A(C 2,C 3,C 4) 119.59 0.000099 0.02 119.60 28. A(C 2,C 3,H 11) 120.99 -0.000187 -0.12 120.88 29. A(C 4,C 3,H 11) 119.42 0.000088 0.10 119.52 30. A(C 5,C 4,H 12) 119.94 -0.000306 0.05 119.99 31. A(C 3,C 4,H 12) 118.99 -0.000055 0.00 119.00 32. A(C 3,C 4,C 5) 121.07 0.000361 -0.05 121.02 33. A(C 4,C 5,C 6) 119.04 -0.000520 0.05 119.09 34. A(C 6,C 5,H 13) 120.48 0.000224 -0.02 120.46 35. A(C 4,C 5,H 13) 120.47 0.000296 -0.02 120.45 36. A(C 7,C 6,H 14) 119.40 0.000164 0.19 119.60 37. A(C 5,C 6,H 14) 120.11 0.000105 -0.22 119.89 38. A(C 5,C 6,C 7) 120.49 -0.000269 0.02 120.51 39. A(C 6,C 7,H 15) 121.64 -0.000042 -0.22 121.42 40. A(C 2,C 7,H 15) 117.99 -0.000803 0.28 118.27 41. A(C 2,C 7,C 6) 120.37 0.000845 -0.07 120.31 42. D(C 2,O 1,C 0,H 9) 177.57 0.000063 2.46 180.02 43. D(C 2,O 1,C 0,H 10) -63.71 -0.000010 2.58 -61.13 44. D(C 2,O 1,C 0,H 8) 58.44 -0.000194 2.54 60.98 45. D(C 7,C 2,O 1,C 0) -175.57 0.000569 -3.81 -179.38 46. D(C 3,C 2,O 1,C 0) 4.78 0.000596 -4.06 0.72 47. D(C 4,C 3,C 2,O 1) 179.32 -0.000092 0.32 179.64 48. D(C 4,C 3,C 2,C 7) -0.32 -0.000069 0.07 -0.25 49. D(H 11,C 3,C 2,O 1) -0.67 -0.000103 0.21 -0.45 50. D(H 11,C 3,C 2,C 7) 179.69 -0.000081 -0.04 179.66 51. D(H 12,C 4,C 3,H 11) 0.05 0.000019 0.09 0.14 52. D(H 12,C 4,C 3,C 2) -179.94 0.000007 -0.01 -179.95 53. D(C 5,C 4,C 3,H 11) -179.92 0.000039 0.10 -179.82 54. D(C 5,C 4,C 3,C 2) 0.09 0.000027 -0.00 0.09 55. D(C 6,C 5,C 4,H 12) -179.88 0.000037 -0.01 -179.89 56. D(C 6,C 5,C 4,C 3) 0.10 0.000017 -0.02 0.08 57. D(H 13,C 5,C 4,H 12) 0.02 -0.000003 0.08 0.10 58. D(H 13,C 5,C 4,C 3) 179.99 -0.000023 0.08 180.07 59. D(H 14,C 6,C 5,H 13) -0.07 0.000004 -0.03 -0.10 60. D(H 14,C 6,C 5,C 4) 179.82 -0.000036 0.07 179.89 61. D(C 7,C 6,C 5,H 13) -179.95 0.000024 -0.12 -180.06 62. D(C 7,C 6,C 5,C 4) -0.05 -0.000016 -0.02 -0.07 63. D(H 15,C 7,C 6,H 14) 0.07 0.000014 -0.03 0.04 64. D(H 15,C 7,C 6,C 5) 179.95 -0.000005 0.06 180.01 65. D(C 2,C 7,C 6,H 14) 179.95 -0.000010 -0.00 179.94 66. D(C 2,C 7,C 6,C 5) -0.18 -0.000030 0.09 -0.09 67. D(H 15,C 7,C 2,C 3) -179.75 0.000050 -0.09 -179.85 68. D(H 15,C 7,C 2,O 1) 0.58 0.000077 -0.32 0.25 69. D(C 6,C 7,C 2,C 3) 0.36 0.000073 -0.11 0.25 70. D(C 6,C 7,C 2,O 1) -179.30 0.000100 -0.35 -179.65 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 10.124820 6.848588 7.528079 O 9.189303 7.582936 8.281219 C 7.896109 7.643625 7.867771 C 7.398668 7.002282 6.722943 C 6.042323 7.127043 6.393836 C 5.176888 7.881291 7.186099 C 5.681128 8.522403 8.326850 C 7.026272 8.407198 8.665793 H 10.231672 7.243918 6.500743 H 11.087692 6.942827 8.049096 H 9.855769 5.777630 7.465396 H 8.054108 6.408871 6.084555 H 5.665047 6.622296 5.499841 H 4.120681 7.971432 6.921370 H 5.014661 9.118513 8.956326 H 7.434857 8.900148 9.551085 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 19.133138 12.941955 14.226008 1 O 8.0000 0 15.999 17.365265 14.329671 15.649236 2 C 6.0000 0 12.011 14.921484 14.444359 14.867933 3 C 6.0000 0 12.011 13.981456 13.232396 12.704520 4 C 6.0000 0 12.011 11.418336 13.468160 12.082598 5 C 6.0000 0 12.011 9.782900 14.893481 13.579759 6 C 6.0000 0 12.011 10.735776 16.105007 15.735466 7 C 6.0000 0 12.011 13.277731 15.887302 16.375975 8 H 1.0000 0 1.008 19.335058 13.689021 12.284624 9 H 1.0000 0 1.008 20.952702 13.120042 15.210587 10 H 1.0000 0 1.008 18.624705 10.918138 14.107555 11 H 1.0000 0 1.008 15.220058 12.111011 11.498142 12 H 1.0000 0 1.008 10.705388 12.514325 10.393193 13 H 1.0000 0 1.008 7.786959 15.063823 13.079493 14 H 1.0000 0 1.008 9.476335 17.231492 16.925003 15 H 1.0000 0 1.008 14.049844 16.818843 18.048934 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.407721353584 0.00000000 0.00000000 C 2 1 0 1.359033170498 119.53144680 0.00000000 C 3 2 1 1.403353688950 124.40670243 0.72178029 C 4 3 2 1.401266545590 119.60454289 179.64281936 C 5 4 3 1.394829408479 121.01824783 0.08638452 C 6 5 4 1.402353321905 119.08832715 0.07524342 C 7 6 5 1.391965392401 120.51149222 359.92761186 H 1 2 3 1.105948924112 112.00660819 60.98129310 H 1 2 3 1.098845676698 106.49407834 180.02011127 H 1 2 3 1.106014817750 111.94898440 298.87537105 H 4 3 2 1.090540126996 120.87608249 359.54935500 H 5 4 3 1.093770374831 118.99628142 180.05239398 H 6 5 4 1.092602031961 120.44967041 180.06541440 H 7 6 5 1.093511128273 119.88980965 179.89146052 H 8 7 6 1.092558149284 121.42319630 180.00880983 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.660207831147 0.00000000 0.00000000 C 2 1 0 2.568200499156 119.53144680 0.00000000 C 3 2 1 2.651954141143 124.40670243 0.72178029 C 4 3 2 2.648010011791 119.60454289 179.64281936 C 5 4 3 2.635845585564 121.01824783 0.08638452 C 6 5 4 2.650063721396 119.08832715 0.07524342 C 7 6 5 2.630433379534 120.51149222 359.92761186 H 1 2 3 2.089940584676 112.00660819 60.98129310 H 1 2 3 2.076517392402 106.49407834 180.02011127 H 1 2 3 2.090065105607 111.94898440 298.87537105 H 4 3 2 2.060822178075 120.87608249 359.54935500 H 5 4 3 2.066926461827 118.99628142 180.05239398 H 6 5 4 2.064718613772 120.44967041 180.06541440 H 7 6 5 2.066436556831 119.88980965 179.89146052 H 8 7 6 2.064635687531 121.42319630 180.00880983 ************************************************************ * Program running with 32 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 ------------------------------------------------------------------------------ Reading SHARK input file orca.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 16 Number of basis functions ... 152 Number of shells ... 72 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 480 # of shells in Aux-J ... 160 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 Organizing shell pair data ... done ( 0.1 sec) Shell pair information Total number of shell pairs ... 2628 Shell pairs after pre-screening ... 2462 Total number of primitive shell pairs ... 9444 Primitive shell pairs kept ... 6560 la=0 lb=0: 769 shell pairs la=1 lb=0: 900 shell pairs la=1 lb=1: 279 shell pairs la=2 lb=0: 301 shell pairs la=2 lb=1: 179 shell pairs la=2 lb=2: 34 shell pairs Calculating one electron integrals ... done ( 0.2 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 344.730367673489 Eh SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire GTOINT-calculation: 11.2 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.847e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.095 sec Total time needed ... 0.098 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 74045 Total number of batches ... 1165 Average number of points per batch ... 63 Average number of grid points per atom ... 4628 Time for grid setup = 0.909 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 9466 Total number of batches ... 154 Average number of points per batch ... 61 Average number of grid points per atom ... 592 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20541 Total number of batches ... 331 Average number of points per batch ... 62 Average number of grid points per atom ... 1284 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 45130 Total number of batches ... 716 Average number of points per batch ... 63 Average number of grid points per atom ... 2821 UseSFitting ... on Time for X-Grid setup = 1.526 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -346.3075908400 0.000000000000 0.00316489 0.00009979 0.0143598 0.7000 *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 1 -346.30797432 -0.0003834797 0.001772 0.001772 0.009853 0.000316 *** Restarting incremental Fock matrix formation *** 2 -346.30903271 -0.0010583867 0.000915 0.001614 0.001938 0.000090 3 -346.30906437 -0.0000316664 0.000094 0.000303 0.000519 0.000022 4 -346.30906439 -0.0000000136 0.000146 0.000279 0.000282 0.000010 5 -346.30906510 -0.0000007185 0.000041 0.000121 0.000122 0.000005 6 -346.30906510 0.0000000067 0.000041 0.000064 0.000075 0.000003 7 -346.30906514 -0.0000000431 0.000007 0.000022 0.000030 0.000001 8 -346.30906514 0.0000000040 0.000008 0.000013 0.000016 0.000001 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Old exchange energy = -9.451342886 Eh New exchange energy = -9.451336346 Eh Exchange energy change after final integration = 0.000006539 Eh Total energy after final integration = -346.309058602 Eh Final COS-X integration done in = 0.534 sec Total Energy : -346.30905860 Eh -9423.54857 eV Last Energy change ... -3.6660e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 24 sec Maximum memory used throughout the entire SCF-calculation: 51.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.309058601781 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 16 Basis set dimensions ... 152 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.3 sec) COSX-gradient ... done ( 0.6 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000099086 0.000565108 0.000318931 2 O : 0.000569487 -0.000975523 -0.000553972 3 C : -0.000444188 0.000578198 0.000514832 4 C : -0.000207926 0.000074184 0.000320337 5 C : 0.000077401 0.000231387 0.000422633 6 C : -0.000173168 -0.000109976 -0.000273030 7 C : 0.000542557 0.000336294 0.000833195 8 C : 0.000056318 -0.000903667 -0.001522399 9 H : -0.000166716 -0.000145111 -0.000147271 10 H : -0.000116115 0.000095600 0.000311449 11 H : -0.000161803 -0.000051235 -0.000139164 12 H : 0.000206364 0.000175165 0.000101110 13 H : -0.000051145 0.000023867 -0.000003096 14 H : 0.000018104 -0.000012325 0.000017265 15 H : -0.000271147 -0.000089930 -0.000273101 16 H : -0.000110368 0.000121704 0.000089024 Difference to translation invariance: : -0.0001332587 -0.0000862615 0.0000167440 Difference to rotation invariance: : 0.0016782611 -0.0023990176 0.0002383255 Norm of the cartesian gradient ... 0.0028412314 RMS gradient ... 0.0004100964 MAX gradient ... 0.0015223993 ------- TIMINGS ------- Total SCF gradient time ... 1.940 sec One electron gradient .... 0.006 sec ( 0.3%) RI-J Coulomb gradient .... 0.332 sec ( 17.1%) COSX gradient .... 0.571 sec ( 29.4%) XC gradient .... 0.227 sec ( 11.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 39.9 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 .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 70 Current Energy .... -346.309058602 Eh Current gradient norm .... 0.002841231 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 .... 0.999660192 Lowest eigenvalues of augmented Hessian: -0.000015790 0.004238429 0.015391543 0.027237404 0.028092981 Length of the computed step .... 0.026076083 The final length of the internal step .... 0.026076083 Converting the step to cartesian space: Initial RMS(Int)= 0.0031166881 Transforming coordinates: Iter 0: RMS(Cart)= 0.0056277517 RMS(Int)= 0.7493759741 Iter 1: RMS(Cart)= 0.0000522658 RMS(Int)= 0.0000201959 Iter 2: RMS(Cart)= 0.0000005443 RMS(Int)= 0.0000002645 Iter 3: RMS(Cart)= 0.0000000087 RMS(Int)= 0.0000000035 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000713562 0.0000050000 NO RMS gradient 0.0002386422 0.0001000000 NO MAX gradient 0.0007785094 0.0003000000 NO RMS step 0.0031166881 0.0020000000 NO MAX step 0.0145868396 0.0040000000 NO ........................................................ Max(Bonds) 0.0009 Max(Angles) 0.12 Max(Dihed) 0.84 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(O 1,C 0) 1.4077 -0.000645 0.0006 1.4083 2. B(C 2,O 1) 1.3590 0.000210 -0.0004 1.3586 3. B(C 3,C 2) 1.4034 -0.000596 0.0007 1.4041 4. B(C 4,C 3) 1.4013 -0.000050 0.0000 1.4013 5. B(C 5,C 4) 1.3948 -0.000276 0.0003 1.3951 6. B(C 6,C 5) 1.4024 -0.000035 0.0002 1.4025 7. B(C 7,C 2) 1.4059 -0.000779 0.0009 1.4067 8. B(C 7,C 6) 1.3920 -0.000275 0.0003 1.3922 9. B(H 8,C 0) 1.1059 0.000080 -0.0001 1.1059 10. B(H 9,C 0) 1.0988 0.000062 -0.0001 1.0987 11. B(H 10,C 0) 1.1060 0.000082 -0.0001 1.1059 12. B(H 11,C 3) 1.0905 -0.000028 0.0001 1.0906 13. B(H 12,C 4) 1.0938 0.000005 0.0000 1.0938 14. B(H 13,C 5) 1.0926 -0.000030 0.0001 1.0927 15. B(H 14,C 6) 1.0935 -0.000044 0.0001 1.0936 16. B(H 15,C 7) 1.0926 0.000090 -0.0002 1.0924 17. A(H 9,C 0,H 10) 108.85 0.000213 -0.04 108.81 18. A(H 8,C 0,H 10) 108.48 -0.000152 0.04 108.52 19. A(O 1,C 0,H 8) 112.01 0.000101 -0.01 112.00 20. A(O 1,C 0,H 10) 111.95 -0.000065 0.03 111.98 21. A(H 8,C 0,H 9) 108.97 0.000318 -0.10 108.87 22. A(O 1,C 0,H 9) 106.49 -0.000395 0.07 106.56 23. A(C 0,O 1,C 2) 119.53 0.000669 -0.12 119.41 24. A(C 3,C 2,C 7) 119.47 -0.000264 0.05 119.52 25. A(O 1,C 2,C 7) 116.12 0.000446 -0.08 116.04 26. A(O 1,C 2,C 3) 124.41 -0.000183 0.03 124.43 27. A(C 2,C 3,C 4) 119.60 0.000076 -0.01 119.59 28. A(C 2,C 3,H 11) 120.88 -0.000310 0.05 120.92 29. A(C 4,C 3,H 11) 119.52 0.000234 -0.04 119.48 30. A(C 5,C 4,H 12) 119.99 -0.000120 0.03 120.01 31. A(C 3,C 4,H 12) 119.00 -0.000020 0.00 119.00 32. A(C 3,C 4,C 5) 121.02 0.000140 -0.03 120.99 33. A(C 4,C 5,C 6) 119.09 -0.000253 0.04 119.13 34. A(C 6,C 5,H 13) 120.46 0.000123 -0.02 120.44 35. A(C 4,C 5,H 13) 120.45 0.000131 -0.02 120.43 36. A(C 7,C 6,H 14) 119.60 0.000520 -0.08 119.52 37. A(C 5,C 6,H 14) 119.89 -0.000279 0.04 119.93 38. A(C 5,C 6,C 7) 120.51 -0.000241 0.04 120.55 39. A(C 6,C 7,H 15) 121.42 -0.000435 0.06 121.48 40. A(C 2,C 7,H 15) 118.27 -0.000107 0.03 118.30 41. A(C 2,C 7,C 6) 120.31 0.000542 -0.09 120.22 42. D(C 2,O 1,C 0,H 9) -179.98 0.000094 0.43 -179.55 43. D(C 2,O 1,C 0,H 10) -61.12 0.000069 0.44 -60.68 44. D(C 2,O 1,C 0,H 8) 60.98 -0.000103 0.51 61.49 45. D(C 7,C 2,O 1,C 0) -179.38 0.000145 -0.77 -180.16 46. D(C 3,C 2,O 1,C 0) 0.72 0.000161 -0.84 -0.11 47. D(C 4,C 3,C 2,O 1) 179.64 -0.000061 0.16 179.81 48. D(C 4,C 3,C 2,C 7) -0.25 -0.000045 0.10 -0.15 49. D(H 11,C 3,C 2,O 1) -0.45 -0.000086 0.21 -0.24 50. D(H 11,C 3,C 2,C 7) 179.66 -0.000071 0.15 179.81 51. D(H 12,C 4,C 3,H 11) 0.14 0.000033 -0.07 0.08 52. D(H 12,C 4,C 3,C 2) -179.95 0.000007 -0.02 -179.97 53. D(C 5,C 4,C 3,H 11) -179.82 0.000041 -0.08 -179.90 54. D(C 5,C 4,C 3,C 2) 0.09 0.000015 -0.03 0.06 55. D(C 6,C 5,C 4,H 12) -179.89 0.000024 -0.05 -179.94 56. D(C 6,C 5,C 4,C 3) 0.08 0.000017 -0.04 0.04 57. D(H 13,C 5,C 4,H 12) 0.10 0.000014 -0.02 0.08 58. D(H 13,C 5,C 4,C 3) -179.93 0.000006 -0.01 -179.94 59. D(H 14,C 6,C 5,H 13) -0.10 -0.000017 0.04 -0.06 60. D(H 14,C 6,C 5,C 4) 179.89 -0.000028 0.07 179.96 61. D(C 7,C 6,C 5,H 13) 179.94 -0.000006 0.00 179.94 62. D(C 7,C 6,C 5,C 4) -0.07 -0.000016 0.03 -0.04 63. D(H 15,C 7,C 6,H 14) 0.04 0.000007 -0.02 0.03 64. D(H 15,C 7,C 6,C 5) -179.99 -0.000004 0.02 -179.97 65. D(C 2,C 7,C 6,H 14) 179.94 -0.000004 0.01 179.95 66. D(C 2,C 7,C 6,C 5) -0.09 -0.000015 0.04 -0.05 67. D(H 15,C 7,C 2,C 3) -179.84 0.000036 -0.09 -179.93 68. D(H 15,C 7,C 2,O 1) 0.25 0.000050 -0.15 0.11 69. D(C 6,C 7,C 2,C 3) 0.25 0.000047 -0.11 0.14 70. D(C 6,C 7,C 2,O 1) -179.65 0.000061 -0.17 -179.81 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 10.123252 6.847479 7.528841 O 9.191049 7.592353 8.276909 C 7.897339 7.647644 7.865678 C 7.400118 7.005283 6.720418 C 6.043253 7.127675 6.392400 C 5.177316 7.879961 7.186524 C 5.680863 8.520659 8.328010 C 7.026546 8.408336 8.666933 H 10.233046 7.235729 6.499183 H 11.087062 6.939943 8.048147 H 9.849213 5.777524 7.473456 H 8.055506 6.412414 6.081287 H 5.666185 6.622789 5.498389 H 4.120681 7.968499 6.922708 H 5.013860 9.114241 8.959458 H 7.434711 8.900471 9.552660 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 19.130175 12.939860 14.227448 1 O 8.0000 0 15.999 17.368566 14.347467 15.641092 2 C 6.0000 0 12.011 14.923808 14.451952 14.863977 3 C 6.0000 0 12.011 13.984197 13.238066 12.699750 4 C 6.0000 0 12.011 11.420093 13.469353 12.079886 5 C 6.0000 0 12.011 9.783709 14.890969 13.580562 6 C 6.0000 0 12.011 10.735275 16.101712 15.737657 7 C 6.0000 0 12.011 13.278247 15.889451 16.378130 8 H 1.0000 0 1.008 19.337654 13.673547 12.281676 9 H 1.0000 0 1.008 20.951511 13.114592 15.208794 10 H 1.0000 0 1.008 18.612315 10.917937 14.122785 11 H 1.0000 0 1.008 15.222700 12.117707 11.491967 12 H 1.0000 0 1.008 10.707538 12.515258 10.390449 13 H 1.0000 0 1.008 7.786959 15.058281 13.082022 14 H 1.0000 0 1.008 9.474823 17.223420 16.930921 15 H 1.0000 0 1.008 14.049567 16.819453 18.051911 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.408348471062 0.00000000 0.00000000 C 2 1 0 1.358622124728 119.40875704 0.00000000 C 3 2 1 1.404092833446 124.43497504 359.88684379 C 4 3 2 1.401306060791 119.59481480 179.80800241 C 5 4 3 1.395139302745 120.98766141 0.05628623 C 6 5 4 1.402513070807 119.12734089 0.03775240 C 7 6 5 1.392245628448 120.55056020 359.95893316 H 1 2 3 1.105888141252 111.99865035 61.49225773 H 1 2 3 1.098707448952 106.56339133 180.44512068 H 1 2 3 1.105879500002 111.98082921 299.31710872 H 4 3 2 1.090648837953 120.92230151 359.76078547 H 5 4 3 1.093776342688 119.00055404 180.03179611 H 6 5 4 1.092663886276 120.42943320 180.05653067 H 7 6 5 1.093599276263 119.92821689 179.95912612 H 8 7 6 1.092386691084 121.47894244 180.02979209 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.661392911433 0.00000000 0.00000000 C 2 1 0 2.567423735221 119.40875704 0.00000000 C 3 2 1 2.653350921814 124.43497504 359.88684379 C 4 3 2 2.648084684699 119.59481480 179.80800241 C 5 4 3 2.636431200858 120.98766141 0.05628623 C 6 5 4 2.650365603070 119.12734089 0.03775240 C 7 6 5 2.630962948916 120.55056020 359.95893316 H 1 2 3 2.089825721718 111.99865035 61.49225773 H 1 2 3 2.076256179818 106.56339133 180.44512068 H 1 2 3 2.089809392122 111.98082921 299.31710872 H 4 3 2 2.061027612011 120.92230151 359.76078547 H 5 4 3 2.066937739442 119.00055404 180.03179611 H 6 5 4 2.064835501488 120.42943320 180.05653067 H 7 6 5 2.066603132391 119.92821689 179.95912612 H 8 7 6 2.064311678488 121.47894244 180.02979209 ************************************************************ * Program running with 32 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 ------------------------------------------------------------------------------ Reading SHARK input file orca.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 16 Number of basis functions ... 152 Number of shells ... 72 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 480 # of shells in Aux-J ... 160 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 Organizing shell pair data ... done ( 0.2 sec) Shell pair information Total number of shell pairs ... 2628 Shell pairs after pre-screening ... 2462 Total number of primitive shell pairs ... 9444 Primitive shell pairs kept ... 6561 la=0 lb=0: 769 shell pairs la=1 lb=0: 900 shell pairs la=1 lb=1: 279 shell pairs la=2 lb=0: 301 shell pairs la=2 lb=1: 179 shell pairs la=2 lb=2: 34 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.7 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 344.699320007215 Eh SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire GTOINT-calculation: 11.2 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.858e-04 Time for diagonalization ... 0.026 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.047 sec Total time needed ... 0.087 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 74049 Total number of batches ... 1165 Average number of points per batch ... 63 Average number of grid points per atom ... 4628 Time for grid setup = 0.934 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 9466 Total number of batches ... 154 Average number of points per batch ... 61 Average number of grid points per atom ... 592 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20545 Total number of batches ... 331 Average number of points per batch ... 62 Average number of grid points per atom ... 1284 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 45139 Total number of batches ... 716 Average number of points per batch ... 63 Average number of grid points per atom ... 2821 UseSFitting ... on Time for X-Grid setup = 1.540 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -346.30901822 -346.3090182171 0.001107 0.001107 0.002312 0.000075 *** Restarting incremental Fock matrix formation *** 1 -346.30906925 -0.0000510377 0.000409 0.000678 0.000866 0.000036 2 -346.30907464 -0.0000053893 0.000037 0.000142 0.000137 0.000007 3 -346.30907466 -0.0000000127 0.000073 0.000132 0.000094 0.000004 4 -346.30907473 -0.0000000772 0.000021 0.000040 0.000047 0.000002 5 -346.30907474 -0.0000000095 0.000013 0.000024 0.000031 0.000001 6 -346.30907474 -0.0000000001 0.000004 0.000010 0.000017 0.000000 7 -346.30907474 -0.0000000006 0.000004 0.000005 0.000010 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Old exchange energy = -9.451071607 Eh New exchange energy = -9.451064577 Eh Exchange energy change after final integration = 0.000007031 Eh Total energy after final integration = -346.309067713 Eh Final COS-X integration done in = 0.485 sec Total Energy : -346.30906771 Eh -9423.54882 eV Last Energy change ... 4.0041e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 22 sec Maximum memory used throughout the entire SCF-calculation: 51.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.309067713189 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 16 Basis set dimensions ... 152 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.2 sec) COSX-gradient ... done ( 0.7 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000037985 0.000239840 0.000228292 2 O : -0.000023167 -0.000262342 -0.000233066 3 C : 0.000231179 0.000214362 0.000364777 4 C : -0.000285121 -0.000117615 -0.000134569 5 C : 0.000104352 0.000013192 0.000054257 6 C : -0.000203981 -0.000051756 -0.000198258 7 C : 0.000331172 0.000302536 0.000630007 8 C : 0.000156440 -0.000327475 -0.000458975 9 H : -0.000057481 -0.000102969 -0.000092577 10 H : -0.000115065 0.000002729 0.000102061 11 H : -0.000028712 -0.000052922 -0.000139414 12 H : 0.000172847 0.000033092 0.000022507 13 H : -0.000025715 0.000004197 -0.000025857 14 H : -0.000013084 -0.000014897 -0.000003007 15 H : -0.000190851 -0.000045318 -0.000154207 16 H : -0.000145958 0.000070294 0.000047759 Difference to translation invariance: : -0.0001311304 -0.0000950535 0.0000097312 Difference to rotation invariance: : 0.0017160615 -0.0022382955 0.0000476801 Norm of the cartesian gradient ... 0.0013460133 RMS gradient ... 0.0001942803 MAX gradient ... 0.0006300066 ------- TIMINGS ------- Total SCF gradient time ... 1.746 sec One electron gradient .... 0.007 sec ( 0.4%) RI-J Coulomb gradient .... 0.229 sec ( 13.1%) COSX gradient .... 0.666 sec ( 38.1%) XC gradient .... 0.226 sec ( 13.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 39.9 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 .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 70 Current Energy .... -346.309067713 Eh Current gradient norm .... 0.001346013 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 .... 0.999962804 Lowest eigenvalues of augmented Hessian: -0.000003539 0.004534146 0.014142434 0.027037664 0.028064977 Length of the computed step .... 0.008625292 The final length of the internal step .... 0.008625292 Converting the step to cartesian space: Initial RMS(Int)= 0.0010309196 Transforming coordinates: Iter 0: RMS(Cart)= 0.0027360310 RMS(Int)= 0.0010308628 Iter 1: RMS(Cart)= 0.0000070217 RMS(Int)= 0.7509842446 Iter 2: RMS(Cart)= 0.0000000312 RMS(Int)= 0.0000000132 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000091114 0.0000050000 NO RMS gradient 0.0000989754 0.0001000000 YES MAX gradient 0.0003067512 0.0003000000 NO RMS step 0.0010309196 0.0020000000 YES MAX step 0.0040369452 0.0040000000 NO ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.08 Max(Dihed) 0.23 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(O 1,C 0) 1.4083 -0.000250 0.0004 1.4088 2. B(C 2,O 1) 1.3586 -0.000244 0.0002 1.3588 3. B(C 3,C 2) 1.4041 0.000085 0.0001 1.4042 4. B(C 4,C 3) 1.4013 -0.000042 0.0001 1.4014 5. B(C 5,C 4) 1.3951 0.000061 0.0000 1.3951 6. B(C 6,C 5) 1.4025 0.000270 -0.0002 1.4023 7. B(C 7,C 2) 1.4067 -0.000149 0.0003 1.4071 8. B(C 7,C 6) 1.3922 -0.000058 0.0001 1.3924 9. B(H 8,C 0) 1.1059 0.000055 -0.0001 1.1058 10. B(H 9,C 0) 1.0987 -0.000044 0.0001 1.0988 11. B(H 10,C 0) 1.1059 0.000049 -0.0001 1.1058 12. B(H 11,C 3) 1.0906 0.000075 -0.0001 1.0906 13. B(H 12,C 4) 1.0938 0.000024 -0.0000 1.0937 14. B(H 13,C 5) 1.0927 0.000005 0.0000 1.0927 15. B(H 14,C 6) 1.0936 0.000000 0.0000 1.0936 16. B(H 15,C 7) 1.0924 0.000021 -0.0001 1.0923 17. A(H 9,C 0,H 10) 108.81 0.000052 -0.02 108.79 18. A(H 8,C 0,H 10) 108.52 -0.000156 0.06 108.58 19. A(O 1,C 0,H 8) 112.00 0.000074 -0.02 111.98 20. A(O 1,C 0,H 10) 111.98 0.000085 -0.01 111.97 21. A(H 8,C 0,H 9) 108.87 0.000118 -0.06 108.81 22. A(O 1,C 0,H 9) 106.56 -0.000168 0.05 106.61 23. A(C 0,O 1,C 2) 119.41 0.000073 -0.04 119.37 24. A(C 3,C 2,C 7) 119.52 -0.000027 0.02 119.54 25. A(O 1,C 2,C 7) 116.04 0.000152 -0.04 116.00 26. A(O 1,C 2,C 3) 124.43 -0.000125 0.02 124.46 27. A(C 2,C 3,C 4) 119.59 0.000009 -0.00 119.59 28. A(C 2,C 3,H 11) 120.92 -0.000172 0.04 120.97 29. A(C 4,C 3,H 11) 119.48 0.000162 -0.04 119.44 30. A(C 5,C 4,H 12) 120.01 -0.000021 0.01 120.02 31. A(C 3,C 4,H 12) 119.00 0.000007 -0.00 119.00 32. A(C 3,C 4,C 5) 120.99 0.000014 -0.01 120.98 33. A(C 4,C 5,C 6) 119.13 -0.000032 0.01 119.14 34. A(C 6,C 5,H 13) 120.44 0.000025 -0.01 120.44 35. A(C 4,C 5,H 13) 120.43 0.000006 -0.00 120.43 36. A(C 7,C 6,H 14) 119.52 0.000307 -0.08 119.44 37. A(C 5,C 6,H 14) 119.93 -0.000198 0.05 119.98 38. A(C 5,C 6,C 7) 120.55 -0.000109 0.03 120.58 39. A(C 6,C 7,H 15) 121.48 -0.000242 0.06 121.54 40. A(C 2,C 7,H 15) 118.30 0.000097 -0.02 118.29 41. A(C 2,C 7,C 6) 120.22 0.000145 -0.04 120.18 42. D(C 2,O 1,C 0,H 9) -179.55 0.000055 -0.13 -179.69 43. D(C 2,O 1,C 0,H 10) -60.68 0.000061 -0.14 -60.82 44. D(C 2,O 1,C 0,H 8) 61.49 -0.000025 -0.08 61.41 45. D(C 7,C 2,O 1,C 0) 179.84 0.000054 -0.20 179.64 46. D(C 3,C 2,O 1,C 0) -0.11 0.000065 -0.23 -0.34 47. D(C 4,C 3,C 2,O 1) 179.81 -0.000023 0.08 179.89 48. D(C 4,C 3,C 2,C 7) -0.15 -0.000012 0.05 -0.09 49. D(H 11,C 3,C 2,O 1) -0.24 -0.000036 0.13 -0.11 50. D(H 11,C 3,C 2,C 7) 179.81 -0.000025 0.10 179.91 51. D(H 12,C 4,C 3,H 11) 0.08 0.000015 -0.06 0.02 52. D(H 12,C 4,C 3,C 2) -179.97 0.000002 -0.01 -179.98 53. D(C 5,C 4,C 3,H 11) -179.90 0.000014 -0.06 -179.96 54. D(C 5,C 4,C 3,C 2) 0.06 0.000002 -0.01 0.04 55. D(C 6,C 5,C 4,H 12) -179.94 0.000008 -0.03 -179.97 56. D(C 6,C 5,C 4,C 3) 0.04 0.000008 -0.03 0.01 57. D(H 13,C 5,C 4,H 12) 0.08 0.000009 -0.03 0.05 58. D(H 13,C 5,C 4,C 3) -179.94 0.000009 -0.02 -179.97 59. D(H 14,C 6,C 5,H 13) -0.06 -0.000013 0.04 -0.02 60. D(H 14,C 6,C 5,C 4) 179.96 -0.000011 0.04 180.00 61. D(C 7,C 6,C 5,H 13) 179.94 -0.000008 0.02 179.96 62. D(C 7,C 6,C 5,C 4) -0.04 -0.000007 0.02 -0.02 63. D(H 15,C 7,C 6,H 14) 0.03 0.000001 -0.01 0.02 64. D(H 15,C 7,C 6,C 5) -179.97 -0.000003 0.01 -179.96 65. D(C 2,C 7,C 6,H 14) 179.95 0.000001 0.00 179.95 66. D(C 2,C 7,C 6,C 5) -0.05 -0.000004 0.02 -0.03 67. D(H 15,C 7,C 2,C 3) -179.93 0.000012 -0.05 -179.98 68. D(H 15,C 7,C 2,O 1) 0.11 0.000022 -0.08 0.03 69. D(C 6,C 7,C 2,C 3) 0.14 0.000013 -0.06 0.09 70. D(C 6,C 7,C 2,O 1) -179.81 0.000023 -0.08 -179.90 ---------------------------------------------------------------------------- ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 10.123134 6.847144 7.529267 O 9.191379 7.594594 8.276104 C 7.897334 7.648227 7.865146 C 7.400263 7.006046 6.719641 C 6.043350 7.128405 6.391573 C 5.177435 7.880262 7.186135 C 5.680597 8.519945 8.328065 C 7.026280 8.407979 8.667596 H 10.230722 7.231537 6.498049 H 11.088365 6.942614 8.045510 H 9.850136 5.776765 7.479566 H 8.054927 6.412655 6.080378 H 5.666415 6.623845 5.497358 H 4.120859 7.969163 6.922169 H 5.014064 9.112816 8.960726 H 7.434740 8.899006 9.553717 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 19.129950 12.939227 14.228253 1 O 8.0000 0 15.999 17.369190 14.351702 15.639569 2 C 6.0000 0 12.011 14.923799 14.453054 14.862972 3 C 6.0000 0 12.011 13.984470 13.239507 12.698281 4 C 6.0000 0 12.011 11.420276 13.470733 12.078322 5 C 6.0000 0 12.011 9.783935 14.891537 13.579828 6 C 6.0000 0 12.011 10.734773 16.100363 15.737762 7 C 6.0000 0 12.011 13.277744 15.888777 16.379382 8 H 1.0000 0 1.008 19.333263 13.665624 12.279533 9 H 1.0000 0 1.008 20.953974 13.119639 15.203811 10 H 1.0000 0 1.008 18.614059 10.916504 14.134331 11 H 1.0000 0 1.008 15.221607 12.118162 11.490249 12 H 1.0000 0 1.008 10.707973 12.517252 10.388501 13 H 1.0000 0 1.008 7.787295 15.059535 13.081003 14 H 1.0000 0 1.008 9.475208 17.220726 16.933318 15 H 1.0000 0 1.008 14.049623 16.816683 18.053910 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.408762411463 0.00000000 0.00000000 C 2 1 0 1.358792210393 119.37273768 0.00000000 C 3 2 1 1.404157610903 124.45866527 359.65576018 C 4 3 2 1.401361350411 119.59208723 179.88912770 C 5 4 3 1.395143638081 120.97763663 0.04332219 C 6 5 4 1.402273073948 119.13810823 0.00000000 C 7 6 5 1.392364811358 120.57622126 0.00000000 H 1 2 3 1.105777773828 111.98130847 61.41023899 H 1 2 3 1.098769241703 106.60894986 180.31166064 H 1 2 3 1.105761805012 111.97068030 299.17955622 H 4 3 2 1.090575312870 120.96637218 359.88780529 H 5 4 3 1.093746399123 119.00037127 180.02226390 H 6 5 4 1.092673455608 120.42576854 180.03273105 H 7 6 5 1.093627722526 119.98049023 180.00000000 H 8 7 6 1.092318042371 121.53866361 180.04040784 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.662175145427 0.00000000 0.00000000 C 2 1 0 2.567745150548 119.37273768 0.00000000 C 3 2 1 2.653473333467 124.45866527 359.65576018 C 4 3 2 2.648189166938 119.59208723 179.88912770 C 5 4 3 2.636439393455 120.97763663 0.04332219 C 6 5 4 2.649912074733 119.13810823 0.00000000 C 7 6 5 2.631188171976 120.57622126 0.00000000 H 1 2 3 2.089617157512 111.98130847 61.41023899 H 1 2 3 2.076372951195 106.60894986 180.31166064 H 1 2 3 2.089586980823 111.97068030 299.17955622 H 4 3 2 2.060888669739 120.96637218 359.88780529 H 5 4 3 2.066881154306 119.00037127 180.02226390 H 6 5 4 2.064853584905 120.42576854 180.03273105 H 7 6 5 2.066656888038 119.98049023 180.00000000 H 8 7 6 2.064181951223 121.53866361 180.04040784 ************************************************************ * Program running with 32 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 ------------------------------------------------------------------------------ Reading SHARK input file orca.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 16 Number of basis functions ... 152 Number of shells ... 72 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 480 # of shells in Aux-J ... 160 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 Organizing shell pair data ... done ( 0.2 sec) Shell pair information Total number of shell pairs ... 2628 Shell pairs after pre-screening ... 2462 Total number of primitive shell pairs ... 9444 Primitive shell pairs kept ... 6560 la=0 lb=0: 769 shell pairs la=1 lb=0: 900 shell pairs la=1 lb=1: 279 shell pairs la=2 lb=0: 301 shell pairs la=2 lb=1: 179 shell pairs la=2 lb=2: 34 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 344.680490897969 Eh SHARK setup successfully completed in 1.9 seconds Maximum memory used throughout the entire GTOINT-calculation: 11.2 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.860e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.188 sec Total time needed ... 0.192 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 74051 Total number of batches ... 1165 Average number of points per batch ... 63 Average number of grid points per atom ... 4628 Time for grid setup = 0.946 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 9467 Total number of batches ... 154 Average number of points per batch ... 61 Average number of grid points per atom ... 592 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20543 Total number of batches ... 331 Average number of points per batch ... 62 Average number of grid points per atom ... 1284 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 45135 Total number of batches ... 716 Average number of points per batch ... 63 Average number of grid points per atom ... 2821 UseSFitting ... on Time for X-Grid setup = 1.663 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -346.30906820 -346.3090681969 0.000344 0.000344 0.001308 0.000031 *** Restarting incremental Fock matrix formation *** 1 -346.30907567 -0.0000074684 0.000113 0.000209 0.000458 0.000014 2 -346.30907642 -0.0000007522 0.000057 0.000236 0.000203 0.000007 3 -346.30907633 0.0000000876 0.000104 0.000154 0.000119 0.000004 4 -346.30907646 -0.0000001344 0.000004 0.000015 0.000019 0.000001 5 -346.30907647 -0.0000000011 0.000006 0.000009 0.000011 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** Old exchange energy = -9.450993962 Eh New exchange energy = -9.450987261 Eh Exchange energy change after final integration = 0.000006701 Eh Total energy after final integration = -346.309069767 Eh Final COS-X integration done in = 0.469 sec Total Energy : -346.30906977 Eh -9423.54887 eV Last Energy change ... -3.1737e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.3291e-15 Tolerance : 1.0000e-07 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** Total SCF time: 0 days 0 hours 0 min 18 sec Maximum memory used throughout the entire SCF-calculation: 51.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.309069767477 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ ... reading COSX grid (gridx3) Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 16 Basis set dimensions ... 152 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 SHARK Integral package ... ON Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) RI-J gradient (SHARK) ... done ( 0.4 sec) COSX-gradient ... done ( 0.6 sec) Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000030101 0.000026211 0.000086003 2 O : -0.000137714 0.000001510 -0.000027950 3 C : 0.000212258 0.000029669 0.000130567 4 C : -0.000190422 -0.000105246 -0.000205382 5 C : 0.000044483 -0.000033570 -0.000042167 6 C : -0.000083242 0.000004388 -0.000048121 7 C : 0.000111561 0.000114649 0.000230338 8 C : 0.000109269 -0.000035656 0.000007044 9 H : -0.000020262 -0.000053041 -0.000020766 10 H : -0.000023024 -0.000040732 0.000005161 11 H : 0.000032760 -0.000015662 -0.000060833 12 H : 0.000061760 0.000005811 0.000020235 13 H : -0.000012451 0.000008355 -0.000017001 14 H : -0.000012551 -0.000001591 -0.000010263 15 H : -0.000093495 -0.000022321 -0.000062696 16 H : -0.000097649 0.000019951 0.000022375 Difference to translation invariance: : -0.0001288197 -0.0000972765 0.0000065448 Difference to rotation invariance: : 0.0017112754 -0.0021494262 -0.0000234706 Norm of the cartesian gradient ... 0.0005716864 RMS gradient ... 0.0000825158 MAX gradient ... 0.0002303383 ------- TIMINGS ------- Total SCF gradient time ... 1.915 sec One electron gradient .... 0.007 sec ( 0.4%) RI-J Coulomb gradient .... 0.357 sec ( 18.7%) COSX gradient .... 0.618 sec ( 32.3%) XC gradient .... 0.175 sec ( 9.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 39.9 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 .... (new redundants).... done Validating the new internal coordinates .... (new redundants).... done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 70 Current Energy .... -346.309069767 Eh Current gradient norm .... 0.000571686 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 .... 0.999997316 Lowest eigenvalues of augmented Hessian: -0.000000580 0.004529535 0.014889084 0.026726090 0.027906066 Length of the computed step .... 0.002316985 The final length of the internal step .... 0.002316985 Converting the step to cartesian space: Initial RMS(Int)= 0.0002769327 Transforming coordinates: Iter 0: RMS(Cart)= 0.0003755366 RMS(Int)= 0.0002769051 Iter 1: RMS(Cart)= 0.0000002007 RMS(Int)= 0.0000001136 Iter 2: RMS(Cart)= 0.0000000001 RMS(Int)= 0.0000000001 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000020543 0.0000050000 YES RMS gradient 0.0000490043 0.0001000000 YES MAX gradient 0.0002039101 0.0003000000 YES RMS step 0.0002769327 0.0020000000 YES MAX step 0.0007140575 0.0040000000 YES ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.04 Max(Dihed) 0.04 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(O 1,C 0) 1.4088 0.000017 0.0001 1.4088 2. B(C 2,O 1) 1.3588 -0.000133 0.0002 1.3590 3. B(C 3,C 2) 1.4042 0.000204 -0.0002 1.4040 4. B(C 4,C 3) 1.4014 -0.000027 0.0000 1.4014 5. B(C 5,C 4) 1.3951 0.000073 -0.0001 1.3951 6. B(C 6,C 5) 1.4023 0.000139 -0.0002 1.4021 7. B(C 7,C 2) 1.4071 0.000076 -0.0000 1.4071 8. B(C 7,C 6) 1.3924 0.000023 0.0000 1.3924 9. B(H 8,C 0) 1.1058 0.000009 -0.0000 1.1058 10. B(H 9,C 0) 1.0988 -0.000013 0.0000 1.0988 11. B(H 10,C 0) 1.1058 -0.000007 -0.0000 1.1058 12. B(H 11,C 3) 1.0906 0.000024 -0.0000 1.0905 13. B(H 12,C 4) 1.0937 0.000010 -0.0000 1.0937 14. B(H 13,C 5) 1.0927 0.000008 -0.0000 1.0927 15. B(H 14,C 6) 1.0936 0.000006 0.0000 1.0936 16. B(H 15,C 7) 1.0923 -0.000005 -0.0000 1.0923 17. A(H 9,C 0,H 10) 108.79 -0.000033 0.00 108.79 18. A(H 8,C 0,H 10) 108.58 -0.000080 0.03 108.61 19. A(O 1,C 0,H 8) 111.98 0.000014 -0.01 111.97 20. A(O 1,C 0,H 10) 111.97 0.000087 -0.01 111.96 21. A(H 8,C 0,H 9) 108.81 0.000008 -0.01 108.80 22. A(O 1,C 0,H 9) 106.61 0.000004 0.00 106.61 23. A(C 0,O 1,C 2) 119.37 0.000009 -0.02 119.35 24. A(C 3,C 2,C 7) 119.54 0.000012 0.00 119.54 25. A(O 1,C 2,C 7) 116.00 -0.000002 -0.01 115.99 26. A(O 1,C 2,C 3) 124.46 -0.000010 0.00 124.46 27. A(C 2,C 3,C 4) 119.59 -0.000002 -0.00 119.59 28. A(C 2,C 3,H 11) 120.97 -0.000071 0.03 120.99 29. A(C 4,C 3,H 11) 119.44 0.000072 -0.02 119.42 30. A(C 5,C 4,H 12) 120.02 0.000005 0.00 120.02 31. A(C 3,C 4,H 12) 119.00 0.000014 -0.00 119.00 32. A(C 3,C 4,C 5) 120.98 -0.000020 0.00 120.98 33. A(C 4,C 5,C 6) 119.14 0.000039 -0.00 119.14 34. A(C 6,C 5,H 13) 120.44 -0.000012 -0.00 120.44 35. A(C 4,C 5,H 13) 120.43 -0.000027 0.00 120.43 36. A(C 7,C 6,H 14) 119.44 0.000118 -0.04 119.40 37. A(C 5,C 6,H 14) 119.98 -0.000108 0.03 120.02 38. A(C 5,C 6,C 7) 120.58 -0.000010 0.01 120.58 39. A(C 6,C 7,H 15) 121.54 -0.000090 0.03 121.57 40. A(C 2,C 7,H 15) 118.29 0.000110 -0.03 118.26 41. A(C 2,C 7,C 6) 120.18 -0.000019 -0.01 120.17 42. D(C 2,O 1,C 0,H 9) -179.69 0.000001 0.02 -179.67 43. D(C 2,O 1,C 0,H 10) -60.82 0.000012 0.01 -60.81 44. D(C 2,O 1,C 0,H 8) 61.41 -0.000019 0.04 61.45 45. D(C 7,C 2,O 1,C 0) 179.64 0.000008 -0.04 179.60 46. D(C 3,C 2,O 1,C 0) -0.34 0.000008 -0.04 -0.38 47. D(C 4,C 3,C 2,O 1) 179.89 -0.000001 0.01 179.90 48. D(C 4,C 3,C 2,C 7) -0.09 -0.000001 0.01 -0.08 49. D(H 11,C 3,C 2,O 1) -0.11 -0.000003 0.03 -0.09 50. D(H 11,C 3,C 2,C 7) 179.91 -0.000004 0.02 179.93 51. D(H 12,C 4,C 3,H 11) 0.02 0.000002 -0.01 0.01 52. D(H 12,C 4,C 3,C 2) -179.98 -0.000000 -0.00 -179.98 53. D(C 5,C 4,C 3,H 11) -179.96 0.000002 -0.02 -179.97 54. D(C 5,C 4,C 3,C 2) 0.04 0.000000 -0.00 0.04 55. D(C 6,C 5,C 4,H 12) -179.97 0.000001 -0.01 -179.97 56. D(C 6,C 5,C 4,C 3) 0.01 0.000001 -0.01 0.01 57. D(H 13,C 5,C 4,H 12) 0.05 0.000003 -0.01 0.04 58. D(H 13,C 5,C 4,C 3) -179.97 0.000003 -0.01 -179.98 59. D(H 14,C 6,C 5,H 13) -0.02 -0.000004 0.02 -0.01 60. D(H 14,C 6,C 5,C 4) -180.00 -0.000002 0.01 -179.99 61. D(C 7,C 6,C 5,H 13) 179.96 -0.000003 0.01 179.97 62. D(C 7,C 6,C 5,C 4) -0.02 -0.000001 0.01 -0.01 63. D(H 15,C 7,C 6,H 14) 0.02 -0.000000 -0.00 0.02 64. D(H 15,C 7,C 6,C 5) -179.96 -0.000001 0.00 -179.96 65. D(C 2,C 7,C 6,H 14) 179.95 0.000001 -0.00 179.95 66. D(C 2,C 7,C 6,C 5) -0.03 -0.000000 0.00 -0.03 67. D(H 15,C 7,C 2,C 3) -179.98 0.000002 -0.01 -180.00 68. D(H 15,C 7,C 2,O 1) 0.03 0.000002 -0.01 0.02 69. D(C 6,C 7,C 2,C 3) 0.09 0.000002 -0.01 0.08 70. D(C 6,C 7,C 2,O 1) -179.90 0.000001 -0.01 -179.91 ---------------------------------------------------------------------------- ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 11 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 10.123020 6.847168 7.529256 O 9.191518 7.595142 8.276017 C 7.897302 7.648392 7.865018 C 7.400387 7.006173 6.719672 C 6.043429 7.128438 6.391564 C 5.177456 7.880213 7.186045 C 5.680498 8.519757 8.327910 C 7.026167 8.407946 8.667566 H 10.230668 7.231575 6.498077 H 11.088368 6.942499 8.045326 H 9.849560 5.776889 7.480153 H 8.054683 6.412536 6.080323 H 5.666588 6.623812 5.497364 H 4.120916 7.969194 6.921983 H 5.014405 9.112596 8.961065 H 7.435036 8.898667 9.553661 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 19.129735 12.939273 14.228231 1 O 8.0000 0 15.999 17.369452 14.352739 15.639406 2 C 6.0000 0 12.011 14.923739 14.453366 14.862730 3 C 6.0000 0 12.011 13.984704 13.239749 12.698340 4 C 6.0000 0 12.011 11.420425 13.470796 12.078305 5 C 6.0000 0 12.011 9.783974 14.891444 13.579657 6 C 6.0000 0 12.011 10.734586 16.100008 15.737469 7 C 6.0000 0 12.011 13.277531 15.888715 16.379326 8 H 1.0000 0 1.008 19.333161 13.665697 12.279586 9 H 1.0000 0 1.008 20.953979 13.119422 15.203463 10 H 1.0000 0 1.008 18.612970 10.916738 14.135440 11 H 1.0000 0 1.008 15.221145 12.117937 11.490146 12 H 1.0000 0 1.008 10.708300 12.517191 10.388513 13 H 1.0000 0 1.008 7.787402 15.059595 13.080653 14 H 1.0000 0 1.008 9.475852 17.220311 16.933960 15 H 1.0000 0 1.008 14.050182 16.816044 18.053803 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.408834073487 0.00000000 0.00000000 C 2 1 0 1.358951648235 119.35266115 0.00000000 C 3 2 1 1.403990012943 124.46272561 359.61876293 C 4 3 2 1.401405985384 119.59029059 179.90229778 C 5 4 3 1.395089114577 120.97896464 0.04071978 C 6 5 4 1.402114044491 119.13533830 0.00000000 C 7 6 5 1.392368961826 120.58228063 0.00000000 H 1 2 3 1.105751399225 111.96918970 61.44921151 H 1 2 3 1.098778494836 106.61129128 180.33249354 H 1 2 3 1.105753126912 111.95678520 299.19412321 H 4 3 2 1.090539235751 120.99180171 359.91398355 H 5 4 3 1.093731893266 118.99805290 180.02088154 H 6 5 4 1.092668109356 120.42855128 180.02212854 H 7 6 5 1.093629428255 120.01533621 180.01067729 H 8 7 6 1.092312582800 121.57217855 180.04481316 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.662310567028 0.00000000 0.00000000 C 2 1 0 2.568046444406 119.35266115 0.00000000 C 3 2 1 2.653156619223 124.46272561 359.61876293 C 4 3 2 2.648273514814 119.59029059 179.90229778 C 5 4 3 2.636336358964 120.97896464 0.04071978 C 6 5 4 2.649611552613 119.13533830 0.00000000 C 7 6 5 2.631196015224 120.58228063 0.00000000 H 1 2 3 2.089567316735 111.96918970 61.44921151 H 1 2 3 2.076390437083 106.61129128 180.33249354 H 1 2 3 2.089570581592 111.95678520 299.19412321 H 4 3 2 2.060820493864 120.99180171 359.91398355 H 5 4 3 2.066853742208 118.99805290 180.02088154 H 6 5 4 2.064843481952 120.42855128 180.02212854 H 7 6 5 2.066660111399 120.01533621 180.01067729 H 8 7 6 2.064171634129 121.57217855 180.04481316 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1O basis set group => 2 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 => 3 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1O basis set group => 2 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 => 3 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- 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 ------------------------------------------------------------------------------ Reading SHARK input file orca.SHARKINP.tmp ... ok ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 16 Number of basis functions ... 152 Number of shells ... 72 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 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Finite Nucleus Model ... NOT USED Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 480 # of shells in Aux-J ... 160 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 Integral threshold ... 2.500000e-11 Primitive cut-off ... 2.500000e-12 Primitive pair pre-selection threshold ... 2.500000e-12 Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 72 Organizing shell pair data ... done ( 0.2 sec) Shell pair information Total number of shell pairs ... 2628 Shell pairs after pre-screening ... 2462 Total number of primitive shell pairs ... 9444 Primitive shell pairs kept ... 6560 la=0 lb=0: 769 shell pairs la=1 lb=0: 900 shell pairs la=1 lb=1: 279 shell pairs la=2 lb=0: 301 shell pairs la=2 lb=1: 179 shell pairs la=2 lb=2: 34 shell pairs Calculating one electron integrals ... done ( 0.3 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 344.686155972474 Eh SHARK setup successfully completed in 1.6 seconds Maximum memory used throughout the entire GTOINT-calculation: 11.2 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF NL short-range parameter .... 4.800000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 480 RIJ-COSX (HFX calculated with COS-X)).... on 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 .... 152 Nuclear Repulsion ENuc .... 344.6861559725 Eh Convergence Acceleration: 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 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 .... 16 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold I (grad. norm) .... 1.000e-05 Converg. threshold II (energy diff.) .... 1.000e-08 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 0.010 NR start threshold (gradient norm) .... 0.001 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Orbital update algorithm .... Taylor White noise on init. David. guess .... on Maximum white noise .... 0.010 Quad. conv. algorithm .... NR SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 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 Fernandez-Rico CNVRico .... off 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 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.859e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.025 sec Total time needed ... 0.028 sec --------------------- 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) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.2 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... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 74052 Total number of batches ... 1165 Average number of points per batch ... 63 Average number of grid points per atom ... 4628 Time for grid setup = 1.147 sec -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 9467 Total number of batches ... 154 Average number of points per batch ... 61 Average number of grid points per atom ... 592 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 20543 Total number of batches ... 331 Average number of points per batch ... 62 Average number of grid points per atom ... 1284 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... on Rotationally invariant grid construction ... off Total number of grid points ... 45135 Total number of batches ... 716 Average number of points per batch ... 63 Average number of grid points per atom ... 2821 UseSFitting ... on Time for X-Grid setup = 1.244 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -346.30907665 -346.3090766527 0.000049 0.000049 0.000291 0.000010 *** Restarting incremental Fock matrix formation *** 1 -346.30907686 -0.0000002084 0.000018 0.000061 0.000068 0.000003 2 -346.30907687 -0.0000000102 0.000026 0.000051 0.000059 0.000002 3 -346.30907688 -0.0000000107 0.000010 0.000018 0.000025 0.000001 4 -346.30907689 -0.0000000043 0.000005 0.000011 0.000012 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** Old exchange energy = -9.451020112 Eh New exchange energy = -9.451013315 Eh Exchange energy change after final integration = 0.000006797 Eh Total energy after final integration = -346.309070090 Eh Final COS-X integration done in = 0.451 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -346.30907009 Eh -9423.54888 eV Components: Nuclear Repulsion : 344.68615597 Eh 9379.38714 eV Electronic Energy : -690.99522606 Eh -18802.93602 eV One Electron Energy: -1150.94081572 Eh -31318.69181 eV Two Electron Energy: 459.94558966 Eh 12515.75578 eV Max COSX asymmetry : 0.00000211 Eh 0.00006 eV Virial components: Potential Energy : -689.06054581 Eh -18750.29070 eV Kinetic Energy : 342.75147572 Eh 9326.74182 eV Virial Ratio : 2.01037952 DFT components: N(Alpha) : 29.000010139654 electrons N(Beta) : 29.000010139654 electrons N(Total) : 58.000020279308 electrons E(X) : -37.535473308724 Eh E(C) : -2.289176989311 Eh E(XC) : -39.824650298035 Eh DFET-embed. en. : 0.000000000000 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.3383e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.3627e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 3.3814e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.1719e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** **** THE GBW FILE WAS UPDATED (orca.gbw) **** **** DENSITY orca.scfp WAS UPDATED **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.159540 -521.3576 1 2.0000 -10.243541 -278.7409 2 2.0000 -10.242912 -278.7238 3 2.0000 -10.187551 -277.2174 4 2.0000 -10.186326 -277.1840 5 2.0000 -10.183863 -277.1170 6 2.0000 -10.179835 -277.0074 7 2.0000 -10.178781 -276.9787 8 2.0000 -1.054672 -28.6991 9 2.0000 -0.838249 -22.8099 10 2.0000 -0.746992 -20.3267 11 2.0000 -0.733227 -19.9521 12 2.0000 -0.684289 -18.6205 13 2.0000 -0.600236 -16.3332 14 2.0000 -0.581332 -15.8188 15 2.0000 -0.533238 -14.5102 16 2.0000 -0.481105 -13.0915 17 2.0000 -0.475593 -12.9415 18 2.0000 -0.467867 -12.7313 19 2.0000 -0.439975 -11.9723 20 2.0000 -0.419856 -11.4249 21 2.0000 -0.411295 -11.1919 22 2.0000 -0.375911 -10.2291 23 2.0000 -0.363157 -9.8820 24 2.0000 -0.355021 -9.6606 25 2.0000 -0.322782 -8.7833 26 2.0000 -0.319413 -8.6917 27 2.0000 -0.251566 -6.8455 28 2.0000 -0.219916 -5.9842 29 0.0000 -0.004775 -0.1299 30 0.0000 0.009796 0.2666 31 0.0000 0.061612 1.6765 32 0.0000 0.076045 2.0693 33 0.0000 0.104644 2.8475 34 0.0000 0.117149 3.1878 35 0.0000 0.125035 3.4024 36 0.0000 0.133282 3.6268 37 0.0000 0.135220 3.6795 38 0.0000 0.156640 4.2624 39 0.0000 0.160614 4.3705 40 0.0000 0.162794 4.4299 41 0.0000 0.249917 6.8006 42 0.0000 0.284191 7.7332 43 0.0000 0.294012 8.0005 44 0.0000 0.306326 8.3356 45 0.0000 0.333387 9.0719 46 0.0000 0.366596 9.9756 47 0.0000 0.409252 11.1363 48 0.0000 0.418257 11.3813 49 0.0000 0.421614 11.4727 50 0.0000 0.442042 12.0286 51 0.0000 0.445343 12.1184 52 0.0000 0.474447 12.9104 53 0.0000 0.480479 13.0745 54 0.0000 0.495027 13.4704 55 0.0000 0.499764 13.5993 56 0.0000 0.525034 14.2869 57 0.0000 0.543406 14.7868 58 0.0000 0.556954 15.1555 59 0.0000 0.574799 15.6411 60 0.0000 0.600791 16.3483 61 0.0000 0.617818 16.8117 62 0.0000 0.622401 16.9364 63 0.0000 0.638311 17.3693 64 0.0000 0.642028 17.4705 65 0.0000 0.644543 17.5389 66 0.0000 0.655578 17.8392 67 0.0000 0.670704 18.2508 68 0.0000 0.676644 18.4124 69 0.0000 0.705732 19.2039 70 0.0000 0.725355 19.7379 71 0.0000 0.731650 19.9092 72 0.0000 0.736185 20.0326 73 0.0000 0.749955 20.4073 74 0.0000 0.767669 20.8893 75 0.0000 0.817669 22.2499 76 0.0000 0.829343 22.5676 77 0.0000 0.887154 24.1407 78 0.0000 0.956682 26.0327 79 0.0000 0.980067 26.6690 80 0.0000 1.012820 27.5602 81 0.0000 1.080310 29.3967 82 0.0000 1.122249 30.5380 83 0.0000 1.180879 32.1334 84 0.0000 1.181943 32.1623 85 0.0000 1.226849 33.3843 86 0.0000 1.251375 34.0516 87 0.0000 1.260966 34.3126 88 0.0000 1.262307 34.3491 89 0.0000 1.295041 35.2399 90 0.0000 1.313880 35.7525 91 0.0000 1.314550 35.7707 92 0.0000 1.459506 39.7152 93 0.0000 1.482745 40.3475 94 0.0000 1.510756 41.1098 95 0.0000 1.531725 41.6803 96 0.0000 1.629258 44.3344 97 0.0000 1.671959 45.4963 98 0.0000 1.679531 45.7024 99 0.0000 1.683324 45.8056 100 0.0000 1.716714 46.7141 101 0.0000 1.730225 47.0818 102 0.0000 1.746640 47.5285 103 0.0000 1.757496 47.8239 104 0.0000 1.764394 48.0116 105 0.0000 1.771137 48.1951 106 0.0000 1.789148 48.6852 107 0.0000 1.807028 49.1717 108 0.0000 1.808377 49.2084 109 0.0000 1.827897 49.7396 110 0.0000 1.876050 51.0499 111 0.0000 1.880488 51.1707 112 0.0000 1.925277 52.3895 113 0.0000 1.942758 52.8651 114 0.0000 1.955100 53.2010 115 0.0000 1.985230 54.0209 116 0.0000 1.990565 54.1660 117 0.0000 2.057588 55.9898 118 0.0000 2.111027 57.4440 119 0.0000 2.136801 58.1453 120 0.0000 2.153760 58.6068 121 0.0000 2.185144 59.4608 122 0.0000 2.189176 59.5705 123 0.0000 2.227161 60.6041 124 0.0000 2.274394 61.8894 125 0.0000 2.284764 62.1716 126 0.0000 2.314189 62.9723 127 0.0000 2.318748 63.0963 128 0.0000 2.342165 63.7335 129 0.0000 2.352220 64.0072 130 0.0000 2.403303 65.3972 131 0.0000 2.509121 68.2766 132 0.0000 2.594930 70.6116 133 0.0000 2.599019 70.7229 134 0.0000 2.633733 71.6675 135 0.0000 2.636467 71.7419 136 0.0000 2.677025 72.8456 137 0.0000 2.724181 74.1287 138 0.0000 2.729967 74.2862 139 0.0000 2.790028 75.9205 140 0.0000 2.843906 77.3866 141 0.0000 2.864474 77.9463 142 0.0000 2.883817 78.4726 143 0.0000 2.884794 78.4992 144 0.0000 3.009398 81.8899 145 0.0000 3.035566 82.6019 146 0.0000 3.086145 83.9783 147 0.0000 3.113659 84.7270 148 0.0000 3.194992 86.9401 149 0.0000 3.431346 93.3717 150 0.0000 3.495259 95.1108 151 0.0000 3.711900 101.0059 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.183765 1 O : -0.314181 2 C : 0.217587 3 C : -0.081789 4 C : 0.016580 5 C : 0.019178 6 C : 0.016671 7 C : -0.013917 8 H : 0.018272 9 H : 0.031412 10 H : 0.018057 11 H : -0.032060 12 H : -0.018294 13 H : -0.022414 14 H : -0.016149 15 H : -0.022717 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.005708 s : 3.005708 pz : 0.938214 p : 2.756453 px : 0.886598 py : 0.931641 dz2 : 0.011617 d : 0.054075 dxz : 0.012049 dyz : 0.007659 dx2y2 : 0.013155 dxy : 0.009593 1 O s : 3.730488 s : 3.730488 pz : 1.657424 p : 4.566901 px : 1.229735 py : 1.679743 dz2 : 0.002336 d : 0.016791 dxz : 0.005059 dyz : 0.002601 dx2y2 : 0.003625 dxy : 0.003170 2 C s : 2.955479 s : 2.955479 pz : 0.971215 p : 2.753069 px : 0.802286 py : 0.979568 dz2 : 0.013192 d : 0.073866 dxz : 0.020145 dyz : 0.007163 dx2y2 : 0.016788 dxy : 0.016578 3 C s : 3.232729 s : 3.232729 pz : 0.940555 p : 2.816781 px : 0.889694 py : 0.986532 dz2 : 0.006380 d : 0.032279 dxz : 0.009181 dyz : 0.004578 dx2y2 : 0.005131 dxy : 0.007010 4 C s : 3.157867 s : 3.157867 pz : 0.893363 p : 2.789971 px : 0.946913 py : 0.949696 dz2 : 0.006229 d : 0.035582 dxz : 0.009489 dyz : 0.004395 dx2y2 : 0.007508 dxy : 0.007961 5 C s : 3.154082 s : 3.154082 pz : 0.966223 p : 2.792446 px : 0.827660 py : 0.998562 dz2 : 0.008083 d : 0.034295 dxz : 0.008391 dyz : 0.005740 dx2y2 : 0.006984 dxy : 0.005097 6 C s : 3.162825 s : 3.162825 pz : 0.925436 p : 2.784939 px : 0.919763 py : 0.939740 dz2 : 0.006906 d : 0.035564 dxz : 0.010056 dyz : 0.005018 dx2y2 : 0.005928 dxy : 0.007656 7 C s : 3.235747 s : 3.235747 pz : 0.878934 p : 2.745946 px : 0.885700 py : 0.981312 dz2 : 0.005053 d : 0.032224 dxz : 0.009886 dyz : 0.003768 dx2y2 : 0.005974 dxy : 0.007543 8 H s : 0.959489 s : 0.959489 pz : 0.012988 p : 0.022240 px : 0.003943 py : 0.005309 9 H s : 0.947153 s : 0.947153 pz : 0.006179 p : 0.021435 px : 0.011051 py : 0.004204 10 H s : 0.959698 s : 0.959698 pz : 0.004441 p : 0.022244 px : 0.004025 py : 0.013778 11 H s : 1.008646 s : 1.008646 pz : 0.007895 p : 0.023415 px : 0.007429 py : 0.008091 12 H s : 0.995579 s : 0.995579 pz : 0.011287 p : 0.022716 px : 0.004806 py : 0.006623 13 H s : 0.999573 s : 0.999573 pz : 0.004421 p : 0.022841 px : 0.013940 py : 0.004480 14 H s : 0.993477 s : 0.993477 pz : 0.007520 p : 0.022671 px : 0.007638 py : 0.007513 15 H s : 0.999849 s : 0.999849 pz : 0.011277 p : 0.022869 px : 0.005013 py : 0.006579 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.078628 1 O : -0.102879 2 C : 0.053105 3 C : -0.080195 4 C : -0.016556 5 C : -0.050904 6 C : -0.017294 7 C : -0.048062 8 H : 0.012362 9 H : 0.026393 10 H : 0.012380 11 H : 0.024552 12 H : 0.026465 13 H : 0.024492 14 H : 0.027391 15 H : 0.030123 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.846461 s : 2.846461 pz : 1.007871 p : 2.951112 px : 0.943534 py : 0.999706 dz2 : 0.028659 d : 0.123800 dxz : 0.027186 dyz : 0.016907 dx2y2 : 0.031434 dxy : 0.019615 1 O s : 3.431980 s : 3.431980 pz : 1.668500 p : 4.639336 px : 1.290025 py : 1.680811 dz2 : 0.003828 d : 0.031563 dxz : 0.009826 dyz : 0.003658 dx2y2 : 0.007752 dxy : 0.006498 2 C s : 2.840408 s : 2.840408 pz : 1.046151 p : 2.934945 px : 0.881337 py : 1.007457 dz2 : 0.030178 d : 0.171542 dxz : 0.049495 dyz : 0.017327 dx2y2 : 0.037692 dxy : 0.036849 3 C s : 2.861642 s : 2.861642 pz : 1.038973 p : 3.132240 px : 1.052804 py : 1.040463 dz2 : 0.016461 d : 0.086313 dxz : 0.026011 dyz : 0.012032 dx2y2 : 0.014527 dxy : 0.017283 4 C s : 2.861516 s : 2.861516 pz : 1.016160 p : 3.063331 px : 1.054932 py : 0.992239 dz2 : 0.015613 d : 0.091708 dxz : 0.025300 dyz : 0.010804 dx2y2 : 0.019925 dxy : 0.020066 5 C s : 2.860315 s : 2.860315 pz : 1.043470 p : 3.101271 px : 1.033304 py : 1.024498 dz2 : 0.020384 d : 0.089318 dxz : 0.022902 dyz : 0.015744 dx2y2 : 0.017327 dxy : 0.012961 6 C s : 2.862130 s : 2.862130 pz : 1.025373 p : 3.063714 px : 1.050982 py : 0.987359 dz2 : 0.017320 d : 0.091451 dxz : 0.027250 dyz : 0.012475 dx2y2 : 0.015874 dxy : 0.018531 7 C s : 2.864844 s : 2.864844 pz : 1.025404 p : 3.097453 px : 1.053634 py : 1.018415 dz2 : 0.013140 d : 0.085766 dxz : 0.026798 dyz : 0.009668 dx2y2 : 0.016797 dxy : 0.019362 8 H s : 0.923714 s : 0.923714 pz : 0.039230 p : 0.063924 px : 0.010688 py : 0.014006 9 H s : 0.911551 s : 0.911551 pz : 0.017399 p : 0.062056 px : 0.033748 py : 0.010909 10 H s : 0.923689 s : 0.923689 pz : 0.010936 p : 0.063931 px : 0.011451 py : 0.041544 11 H s : 0.905283 s : 0.905283 pz : 0.023641 p : 0.070166 px : 0.022331 py : 0.024194 12 H s : 0.907527 s : 0.907527 pz : 0.032142 p : 0.066008 px : 0.014494 py : 0.019372 13 H s : 0.908525 s : 0.908525 pz : 0.013846 p : 0.066984 px : 0.039288 py : 0.013850 14 H s : 0.906647 s : 0.906647 pz : 0.022060 p : 0.065963 px : 0.022100 py : 0.021802 15 H s : 0.901575 s : 0.901575 pz : 0.033078 p : 0.068302 px : 0.015103 py : 0.020121 ***************************** * 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 5.8162 6.0000 0.1838 3.9326 3.9326 0.0000 1 O 8.3142 8.0000 -0.3142 2.2099 2.2099 -0.0000 2 C 5.7824 6.0000 0.2176 3.9208 3.9208 -0.0000 3 C 6.0818 6.0000 -0.0818 3.8174 3.8174 0.0000 4 C 5.9834 6.0000 0.0166 3.8574 3.8574 -0.0000 5 C 5.9808 6.0000 0.0192 3.8171 3.8171 0.0000 6 C 5.9833 6.0000 0.0167 3.8355 3.8355 -0.0000 7 C 6.0139 6.0000 -0.0139 3.8368 3.8368 0.0000 8 H 0.9817 1.0000 0.0183 0.9847 0.9847 -0.0000 9 H 0.9686 1.0000 0.0314 0.9875 0.9875 0.0000 10 H 0.9819 1.0000 0.0181 0.9850 0.9850 0.0000 11 H 1.0321 1.0000 -0.0321 0.9953 0.9953 0.0000 12 H 1.0183 1.0000 -0.0183 0.9771 0.9771 -0.0000 13 H 1.0224 1.0000 -0.0224 0.9779 0.9779 0.0000 14 H 1.0161 1.0000 -0.0161 0.9776 0.9776 -0.0000 15 H 1.0227 1.0000 -0.0227 0.9952 0.9952 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-O ) : 0.9731 B( 0-C , 8-H ) : 0.9645 B( 0-C , 9-H ) : 0.9770 B( 0-C , 10-H ) : 0.9645 B( 1-O , 2-C ) : 1.1232 B( 2-C , 3-C ) : 1.3257 B( 2-C , 7-C ) : 1.3551 B( 3-C , 4-C ) : 1.3569 B( 3-C , 11-H ) : 0.9873 B( 4-C , 5-C ) : 1.4044 B( 4-C , 12-H ) : 0.9796 B( 5-C , 6-C ) : 1.3553 B( 5-C , 13-H ) : 0.9870 B( 6-C , 7-C ) : 1.4039 B( 6-C , 14-H ) : 0.9825 B( 7-C , 15-H ) : 0.9871 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 17 sec Total time .... 17.603 sec Sum of individual times .... 14.958 sec ( 85.0%) Fock matrix formation .... 10.368 sec ( 58.9%) Split-RI-J .... 2.380 sec ( 23.0% of F) Chain of spheres X .... 1.915 sec ( 18.5% of F) XC integration .... 3.084 sec ( 29.7% of F) Basis function eval. .... 0.042 sec ( 1.4% of XC) Density eval. .... 0.041 sec ( 1.3% of XC) XC-Functional eval. .... 0.008 sec ( 0.3% of XC) XC-Potential eval. .... 0.014 sec ( 0.4% of XC) Diagonalization .... 0.165 sec ( 0.9%) Density matrix formation .... 0.078 sec ( 0.4%) Population analysis .... 0.036 sec ( 0.2%) Initial guess .... 0.172 sec ( 1.0%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.032 sec ( 0.2%) DIIS solution .... 0.126 sec ( 0.7%) SOSCF solution .... 1.622 sec ( 9.2%) Grid generation .... 2.391 sec ( 13.6%) Maximum memory used throughout the entire SCF-calculation: 51.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -346.309070090364 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... orca.gbw Electron density ... orca.scfp The origin for moment calculation is the CENTER OF MASS = (14.010062, 14.378259 14.412214) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -1.72944 1.49023 1.53130 Nuclear contribution : 2.04316 -1.78405 -1.84326 ----------------------------------------- Total Dipole Moment : 0.31372 -0.29382 -0.31197 ----------------------------------------- Magnitude (a.u.) : 0.53111 Magnitude (Debye) : 1.34996 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.167737 0.051772 0.039866 Rotational constants in MHz : 5028.624872 1552.095320 1195.150250 Dipole components along the rotational axes: x,y,z [a.u.] : 0.337217 -0.410301 0.003406 x,y,z [Debye]: 0.857138 -1.042902 0.008658 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- --------- SHARK INITIALIZATION DONE --------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... RKS Hartree-Fock exchange scaling ... 0.200 Number of operators ... 1 Number of atoms ... 16 Basis set dimensions ... 152 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... HESS GRID --------- General Integration Accuracy IntAcc ... 4.629 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 5 (Lebedev-434) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Angular grids for H and He will be reduced by one unit Partially contracted basis set ... off Rotationally invariant grid construction ... off Total number of grid points ... 115124 Total number of batches ... 1807 Average number of points per batch ... 63 Average number of grid points per atom ... 7195 Building densities ... done ( 0.0 sec) Calculating rho(r) on the grid ... done ( 0.2 sec) Building xc-kernel on the grid ... done ( 0.4 sec) done ( 3.8 sec) Nuclear repulsion Hessian (SHARK) ... done ( 0.1 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives (SHARK) ... done ( 0.0 sec) Transforming the overlap derivative matrices ... done ( 0.7 sec) Making the Q(x) pseudodensities ... done ( 0.0 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.0 sec) Calculating energy weighted overlap derivatives ... done ( 0.9 sec) Two electron integral derivatives (SHARK-RI) ... done ( 10.4 sec) Exchange-correlation integral derivatives ... done ( 3.1 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.0 sec) Response fock operator R(S(x)) (SHARK-RIJCOSX) ... done ( 6.3 sec) XC Response fock operator R(S(x)) ... done ( 3.3 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 28.7 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- CP-SCF ITERATION 0: 2.8396e-01 ( 9.7 sec 0/ 48 done) CP-SCF ITERATION 1: 4.0819e-02 ( 15.8 sec 0/ 48 done) CP-SCF ITERATION 2: 1.6474e-02 ( 9.6 sec 0/ 48 done) CP-SCF ITERATION 3: 5.8895e-03 ( 1.3 sec 0/ 48 done) CP-SCF ITERATION 4: 2.0445e-03 ( 2.9 sec 2/ 48 done) CP-SCF ITERATION 5: 5.0728e-04 ( 2.9 sec 18/ 48 done) CP-SCF ITERATION 6: 1.6180e-04 ( 1.5 sec 32/ 48 done) CP-SCF ITERATION 7: 4.8600e-05 ( 0.8 sec 48/ 48 done) *** THE CP-SCF HAS CONVERGED *** ... done ( 46.9 sec) Forming perturbed density Hessian contributions ... done ( 0.0 sec) 2nd integral derivative contribs (SHARK-RI) ... done ( 14.0 sec) Exchange-correlation Hessian ... done ( 2.0 sec) Dipole derivatives ... (center of mass: 14.010062, 14.378259 14.412214)done ( 0.4 sec) Total SCF Hessian time: 0 days 0 hours 2 min 3 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire SCFHESS-calculation: 105.4 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 97.36 cm**-1 7: 211.19 cm**-1 8: 256.35 cm**-1 9: 276.19 cm**-1 10: 430.45 cm**-1 11: 449.11 cm**-1 12: 527.90 cm**-1 13: 561.13 cm**-1 14: 627.45 cm**-1 15: 713.53 cm**-1 16: 777.62 cm**-1 17: 804.31 cm**-1 18: 837.45 cm**-1 19: 913.71 cm**-1 20: 990.02 cm**-1 21: 1006.29 cm**-1 22: 1014.79 cm**-1 23: 1043.41 cm**-1 24: 1089.81 cm**-1 25: 1098.69 cm**-1 26: 1163.98 cm**-1 27: 1170.44 cm**-1 28: 1181.57 cm**-1 29: 1202.27 cm**-1 30: 1303.39 cm**-1 31: 1328.58 cm**-1 32: 1374.64 cm**-1 33: 1465.03 cm**-1 34: 1465.67 cm**-1 35: 1477.74 cm**-1 36: 1489.77 cm**-1 37: 1534.59 cm**-1 38: 1639.14 cm**-1 39: 1663.95 cm**-1 40: 2991.74 cm**-1 41: 3061.73 cm**-1 42: 3135.59 cm**-1 43: 3169.52 cm**-1 44: 3176.91 cm**-1 45: 3192.81 cm**-1 46: 3200.19 cm**-1 47: 3210.53 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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0.259798 -0.021215 0.096868 0.007349 0.036252 -0.012209 4 -0.059646 -0.016096 -0.013544 -0.012479 -0.010177 -0.000570 5 0.010500 -0.031830 0.016513 0.004700 -0.007466 -0.005236 6 -0.321291 0.004924 -0.051032 -0.002135 -0.006781 0.020625 7 0.082201 0.083361 -0.129868 0.001328 0.005966 -0.024773 8 0.000708 0.125957 -0.212510 0.002069 0.006085 -0.029153 9 -0.125761 0.042608 0.166570 -0.005132 -0.020137 -0.042908 10 -0.042211 -0.005003 0.058608 -0.003730 -0.016746 0.008434 11 -0.110190 0.008580 0.150168 -0.009220 -0.032083 -0.003560 12 0.111535 0.046960 -0.173193 -0.006326 -0.023572 0.045872 13 0.014885 -0.034653 0.093986 0.004993 0.016839 -0.001006 14 0.064157 -0.034044 0.074994 0.004091 0.016533 0.015737 15 0.002621 0.005254 0.067376 0.004062 0.015423 0.008079 16 0.036022 -0.011735 -0.172299 0.002196 0.008402 -0.022422 17 0.054651 -0.015520 -0.231380 0.005166 0.018218 -0.030379 18 0.013318 -0.040006 0.158423 0.003148 0.011030 -0.046217 19 -0.068308 -0.021917 0.025202 -0.004536 -0.017320 0.003499 20 -0.096740 -0.047675 0.097066 -0.005869 -0.021569 -0.012164 21 -0.040263 -0.039195 -0.279058 -0.011707 -0.043791 0.022523 22 0.005766 0.001980 0.114765 0.004462 0.015984 0.009210 23 -0.006405 -0.011740 0.065609 0.001723 0.007477 0.022183 24 0.307618 -0.101402 0.134561 0.360725 -0.559808 0.150036 25 -0.051997 -0.009394 -0.009877 0.045778 0.220061 0.600765 26 0.027859 -0.000860 0.002767 0.070607 -0.000321 0.222929 27 -0.032138 0.036769 -0.085880 0.080877 -0.281229 0.077950 28 -0.046839 -0.009910 0.057166 0.653997 0.188565 -0.122407 29 -0.082238 0.000442 0.049258 -0.254490 0.554524 -0.165028 30 0.305797 -0.089503 0.126344 -0.570310 -0.309970 -0.028171 31 -0.065325 0.037315 -0.041079 0.126471 0.061545 -0.039250 32 0.034909 -0.031407 0.021817 -0.110651 0.145566 0.653864 33 0.194590 -0.396387 -0.244756 0.031205 0.137661 0.041884 34 0.050189 -0.127028 -0.045375 -0.014453 0.029359 0.034774 35 0.147745 -0.338706 -0.160809 0.036533 0.081796 0.067874 36 0.300223 -0.406606 0.050256 0.040738 0.148764 -0.083858 37 -0.051839 0.138903 0.012727 -0.012310 -0.049100 0.052697 38 0.035885 0.054302 0.036998 -0.005379 -0.016597 0.047060 39 0.027390 -0.036740 -0.049082 0.008605 0.033124 -0.025379 40 -0.022943 0.146968 0.291283 -0.012606 -0.039258 0.106891 41 -0.024042 0.205189 0.416128 -0.012198 -0.047063 0.149739 42 0.469129 0.338034 0.203242 0.019269 0.073406 0.082483 43 0.049748 0.081953 0.034873 -0.001561 -0.003391 0.043328 44 0.250338 0.249062 0.128431 0.005903 0.022224 0.095554 45 0.234178 0.411248 0.345092 0.030678 0.115010 -0.011811 46 -0.113731 -0.181753 -0.140153 -0.014010 -0.048755 0.027137 47 -0.082050 -0.116199 -0.077542 -0.007605 -0.029804 0.036000 36 37 38 39 40 41 0 0.014876 -0.024604 -0.007802 -0.021653 0.011316 -0.020001 1 0.003651 0.015797 -0.004602 0.010676 -0.029408 -0.076698 2 0.010868 0.013873 -0.009672 0.007483 -0.038991 0.051929 3 0.011048 -0.069634 0.020637 -0.028067 0.003066 0.000062 4 0.017297 0.016060 0.015071 0.006924 -0.001619 0.000286 5 0.029784 -0.002704 0.030174 -0.000395 -0.001206 -0.000189 6 0.010490 0.190489 -0.014317 0.230705 -0.002881 0.000095 7 -0.070621 -0.028261 -0.193698 -0.063185 0.000228 0.000341 8 -0.101185 0.030033 -0.293929 -0.006798 -0.000765 -0.000230 9 -0.107235 -0.051128 0.122938 -0.251334 -0.000649 0.000013 10 0.029772 -0.043270 0.116866 0.003243 0.000905 0.000096 11 0.004007 -0.083850 0.220626 -0.089869 0.001106 -0.000051 12 0.134647 -0.120600 0.064323 0.298353 -0.000098 -0.000018 13 -0.007274 0.064774 -0.119671 -0.098473 0.000183 -0.000066 14 0.039807 0.051180 -0.154144 -0.034539 0.000235 0.000045 15 0.005907 0.106942 -0.033535 -0.148581 0.000060 -0.000006 16 -0.065326 -0.006735 0.209579 0.063195 -0.000036 -0.000026 17 -0.095139 0.030186 0.299652 0.038295 -0.000031 0.000016 18 -0.117306 -0.116569 -0.113020 0.260566 -0.000016 0.000000 19 0.023136 -0.051242 -0.115472 -0.004979 -0.000093 -0.000005 20 -0.009639 -0.120183 -0.214549 0.090556 -0.000145 0.000004 21 0.098310 -0.059630 -0.036156 -0.338381 0.000687 -0.000022 22 0.007295 0.062979 0.102922 0.100484 -0.000128 -0.000077 23 0.047874 0.071282 0.139596 0.022145 0.000070 0.000049 24 -0.162259 0.144340 -0.014234 0.072684 -0.061240 0.050222 25 -0.306108 -0.183904 0.013745 -0.092915 -0.246557 0.246054 26 -0.132369 -0.043231 -0.004342 -0.014598 0.620185 -0.658512 27 -0.122665 0.075077 -0.047259 0.010385 -0.271945 -0.005077 28 0.170396 -0.124149 0.046764 -0.041551 -0.029056 -0.015960 29 0.210298 -0.154448 0.050698 -0.057521 -0.148782 0.010260 30 -0.069201 0.184869 -0.018755 0.094744 0.173215 0.191121 31 0.033005 -0.030677 -0.003345 -0.009028 0.648609 0.675406 32 -0.361121 -0.146674 0.006776 -0.071339 0.016782 0.035078 33 0.091473 0.354101 -0.361988 0.162909 0.012172 0.000267 34 0.094433 0.056086 -0.000061 0.118968 -0.010194 0.000547 35 0.175287 0.217296 -0.137023 0.238942 -0.010612 -0.000519 36 -0.273445 0.386134 -0.206525 -0.306040 0.000154 0.000019 37 0.160715 -0.126030 -0.029086 0.136879 -0.000441 0.000080 38 0.136806 -0.042723 -0.120761 0.089136 -0.000603 -0.000052 39 -0.090751 0.128361 0.086399 -0.139119 0.001432 0.000047 40 0.294743 -0.002638 -0.239983 -0.050437 0.000024 0.000179 41 0.404994 0.044203 -0.325258 -0.127371 0.000581 -0.000121 42 0.131350 0.375276 0.289583 -0.135634 -0.001314 0.000014 43 0.105075 0.081061 -0.015700 -0.127405 0.001393 0.000054 44 0.205865 0.261803 0.085503 -0.240698 0.001578 -0.000035 45 -0.152779 0.351917 0.154576 0.331959 -0.001454 -0.000022 46 0.118913 -0.091972 0.037027 -0.175029 -0.000281 -0.000129 47 0.119677 -0.004220 0.113487 -0.135250 -0.000982 0.000121 42 43 44 45 46 47 0 -0.072592 -0.000606 -0.000334 -0.000553 -0.000011 -0.000886 1 -0.017478 -0.000062 -0.000258 -0.000229 -0.000102 -0.001027 2 -0.053824 -0.000321 -0.000506 -0.000542 -0.000156 -0.001824 3 -0.000022 0.000196 0.000017 -0.000136 0.000346 -0.000160 4 0.000288 -0.000021 0.000004 0.000047 -0.000194 -0.000176 5 0.000430 0.000043 0.000013 0.000019 -0.000156 -0.000323 6 0.000925 0.000531 -0.000373 0.001779 -0.002776 0.002084 7 -0.000441 -0.000187 0.000168 -0.000706 0.001861 0.001522 8 -0.000312 -0.000079 0.000107 -0.000378 0.001721 0.003060 9 -0.001301 0.004989 0.004703 0.007069 0.005172 0.050534 10 0.001172 -0.006030 -0.006056 -0.008041 -0.004865 -0.045748 11 0.001257 -0.007117 -0.007260 -0.009333 -0.005309 -0.049222 12 -0.000126 0.019490 0.019364 0.006642 0.002290 -0.010108 13 -0.000263 0.025044 0.026095 0.014022 0.005710 -0.009983 14 -0.000441 0.044670 0.046187 0.023401 0.009370 -0.018684 15 -0.000130 -0.040279 0.002921 0.067212 0.030850 -0.010110 16 0.000021 0.003192 -0.002446 -0.006120 -0.001745 0.001572 17 -0.000018 -0.010362 -0.002548 0.016116 0.008985 -0.001455 18 -0.000051 0.027971 -0.037329 0.006072 0.025518 -0.002816 19 0.000039 -0.024388 0.033356 -0.009271 -0.021118 0.002856 20 0.000040 -0.025825 0.035674 -0.011530 -0.021878 0.003196 21 -0.000018 0.003903 -0.005495 0.014699 -0.028293 0.000140 22 -0.000006 0.006735 -0.009963 0.019609 -0.032203 0.000645 23 -0.000016 0.011518 -0.016929 0.034780 -0.058682 0.001012 24 -0.026165 0.000123 -0.000377 0.000020 -0.000304 -0.000185 25 -0.082452 -0.000878 -0.001648 -0.001639 -0.000914 -0.006815 26 0.184770 0.001239 0.003980 0.003283 0.002368 0.016368 27 0.831387 0.006182 0.004642 0.005458 0.002205 0.012667 28 0.089648 0.000921 0.000737 0.001033 0.000152 0.002951 29 0.455550 0.003756 0.002888 0.003641 0.001075 0.009258 30 0.047975 0.000708 0.001151 0.001358 0.000578 0.006012 31 0.200285 0.001382 0.004210 0.003492 0.002490 0.016980 32 -0.004681 -0.000251 0.000052 -0.000125 0.000070 0.000499 33 0.016353 -0.080068 -0.078132 -0.100442 -0.063114 -0.577925 34 -0.013482 0.073808 0.072136 0.092617 0.056834 0.520765 35 -0.013928 0.079948 0.078187 0.100334 0.061010 0.559190 36 0.002306 -0.221168 -0.222135 -0.101207 -0.038797 0.085401 37 0.003198 -0.295132 -0.297389 -0.140750 -0.055097 0.111161 38 0.005635 -0.523228 -0.526950 -0.247916 -0.096741 0.197862 39 0.001166 0.486518 -0.027296 -0.751359 -0.338652 0.104484 40 -0.000034 -0.040762 0.004574 0.063667 0.027513 -0.009633 41 0.000388 0.121874 -0.003442 -0.187197 -0.086139 0.024881 42 0.000318 -0.323941 0.429699 -0.099088 -0.259153 0.032155 43 -0.000295 0.287801 -0.382406 0.092231 0.229472 -0.029157 44 -0.000317 0.307097 -0.408326 0.100191 0.244542 -0.031370 45 0.000356 -0.062110 0.089308 -0.178931 0.301522 -0.003703 46 0.000604 -0.078091 0.112425 -0.221794 0.367744 -0.005726 47 0.001035 -0.139887 0.201331 -0.398241 0.662120 -0.009946 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 97.36 0.000801 4.05 0.002569 (-0.010871 -0.041041 0.027682) 7: 211.19 0.000032 0.16 0.000047 ( 0.001509 0.005483 -0.003851) 8: 256.35 0.000452 2.28 0.000550 (-0.019302 -0.003422 -0.012881) 9: 276.19 0.000132 0.67 0.000149 (-0.003150 -0.009994 0.006285) 10: 430.45 0.000000 0.00 0.000000 (-0.000033 -0.000089 -0.000072) 11: 449.11 0.000168 0.85 0.000117 (-0.006459 0.005927 0.006326) 12: 527.90 0.001118 5.65 0.000661 ( 0.005275 0.021052 -0.013783) 13: 561.13 0.001113 5.63 0.000619 (-0.021425 -0.002595 -0.012387) 14: 627.45 0.000080 0.41 0.000040 (-0.003759 0.003467 0.003716) 15: 713.53 0.004366 22.06 0.001909 (-0.008963 -0.035563 0.023758) 16: 777.62 0.008684 43.88 0.003485 (-0.012065 -0.047998 0.032180) 17: 804.31 0.002761 13.95 0.001071 ( 0.029413 0.002261 0.014177) 18: 837.45 0.000005 0.02 0.000002 ( 0.000263 0.001096 -0.000659) 19: 913.71 0.001434 7.25 0.000490 (-0.004631 -0.018053 0.011940) 20: 990.02 0.000002 0.01 0.000001 (-0.000198 -0.000682 0.000319) 21: 1006.29 0.000112 0.56 0.000035 (-0.003282 -0.002131 -0.004394) 22: 1014.79 0.000054 0.27 0.000016 ( 0.000842 0.003289 -0.002222) 23: 1043.41 0.000272 1.37 0.000081 ( 0.006124 0.002594 0.006086) 24: 1089.81 0.006782 34.27 0.001942 ( 0.037248 -0.019042 -0.013858) 25: 1098.69 0.005073 25.64 0.001441 ( 0.015772 -0.021998 -0.026613) 26: 1163.98 0.000428 2.16 0.000115 ( 0.009741 0.000469 0.004423) 27: 1170.44 0.000159 0.80 0.000042 ( 0.001202 0.005317 -0.003572) 28: 1181.57 0.002271 11.48 0.000600 ( 0.023552 -0.006635 -0.001031) 29: 1202.27 0.000602 3.04 0.000156 ( 0.008129 -0.006646 -0.006779) 30: 1303.39 0.046643 235.71 0.011167 (-0.102968 0.023337 -0.004522) 31: 1328.58 0.001340 6.77 0.000315 ( 0.017356 -0.002789 0.002411) 32: 1374.64 0.006281 31.74 0.001426 (-0.034052 0.014168 0.008099) 33: 1465.03 0.001249 6.31 0.000266 ( 0.008217 0.012133 -0.007158) 34: 1465.67 0.001890 9.55 0.000402 ( 0.018045 -0.005381 0.006909) 35: 1477.74 0.007363 37.21 0.001555 ( 0.038596 -0.006274 0.005094) 36: 1489.77 0.001228 6.21 0.000257 (-0.015210 0.004862 0.001524) 37: 1534.59 0.020695 104.58 0.004208 ( 0.063451 -0.010398 0.008613) 38: 1639.14 0.003646 18.43 0.000694 (-0.018654 -0.006840 -0.017303) 39: 1663.95 0.016495 83.36 0.003093 ( 0.054290 -0.011630 0.003284) 40: 2991.74 0.011249 56.85 0.001173 ( 0.026605 -0.016361 -0.014068) 41: 3061.73 0.007788 39.36 0.000794 (-0.005929 -0.022807 0.015442) 42: 3135.59 0.003969 20.06 0.000395 (-0.017704 -0.001469 -0.008913) 43: 3169.52 0.000343 1.73 0.000034 ( 0.005452 -0.000045 0.002010) 44: 3176.91 0.002140 10.82 0.000210 (-0.002023 0.008361 0.011672) 45: 3192.81 0.003673 18.56 0.000359 ( 0.017525 0.000457 0.007184) 46: 3200.19 0.001152 5.82 0.000112 ( 0.006466 -0.005767 -0.006108) 47: 3210.53 0.001034 5.22 0.000100 ( 0.006020 -0.005490 -0.005841) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 6 The total number of vibrations considered is 42 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 108.14 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 97.36 E(vib) ... 0.46 freq. 211.19 E(vib) ... 0.34 freq. 256.35 E(vib) ... 0.30 freq. 276.19 E(vib) ... 0.28 freq. 430.45 E(vib) ... 0.18 freq. 449.11 E(vib) ... 0.17 freq. 527.90 E(vib) ... 0.13 freq. 561.13 E(vib) ... 0.11 freq. 627.45 E(vib) ... 0.09 freq. 713.53 E(vib) ... 0.07 freq. 777.62 E(vib) ... 0.05 freq. 804.31 E(vib) ... 0.05 freq. 837.45 E(vib) ... 0.04 freq. 913.71 E(vib) ... 0.03 freq. 990.02 E(vib) ... 0.02 freq. 1006.29 E(vib) ... 0.02 freq. 1014.79 E(vib) ... 0.02 freq. 1043.41 E(vib) ... 0.02 freq. 1089.81 E(vib) ... 0.02 freq. 1098.69 E(vib) ... 0.02 freq. 1163.98 E(vib) ... 0.01 freq. 1170.44 E(vib) ... 0.01 freq. 1181.57 E(vib) ... 0.01 freq. 1202.27 E(vib) ... 0.01 freq. 1303.39 E(vib) ... 0.01 freq. 1328.58 E(vib) ... 0.01 freq. 1374.64 E(vib) ... 0.01 freq. 1465.03 E(vib) ... 0.00 freq. 1465.67 E(vib) ... 0.00 freq. 1477.74 E(vib) ... 0.00 freq. 1489.77 E(vib) ... 0.00 freq. 1534.59 E(vib) ... 0.00 freq. 1639.14 E(vib) ... 0.00 freq. 1663.95 E(vib) ... 0.00 freq. 2991.74 E(vib) ... 0.00 freq. 3061.73 E(vib) ... 0.00 freq. 3135.59 E(vib) ... 0.00 freq. 3169.52 E(vib) ... 0.00 freq. 3176.91 E(vib) ... 0.00 freq. 3192.81 E(vib) ... 0.00 freq. 3200.19 E(vib) ... 0.00 freq. 3210.53 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -346.30907009 Eh Zero point energy ... 0.13287764 Eh 83.38 kcal/mol Thermal vibrational correction ... 0.00400339 Eh 2.51 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -346.16935652 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00683593 Eh 4.29 kcal/mol Non-thermal (ZPE) correction 0.13287764 Eh 83.38 kcal/mol ----------------------------------------------------------------------- Total correction 0.13971357 Eh 87.67 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -346.16935652 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -346.16841231 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.167737 0.051772 0.039866 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00640933 Eh 4.02 kcal/mol Rotational entropy ... 0.01327266 Eh 8.33 kcal/mol Translational entropy ... 0.01898207 Eh 11.91 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03866407 Eh 24.26 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12 : -------------------------------------------------------- | sn= 1 | S(rot)= 0.01327266 Eh 8.33 kcal/mol| | sn= 2 | S(rot)= 0.01261820 Eh 7.92 kcal/mol| | sn= 3 | S(rot)= 0.01223537 Eh 7.68 kcal/mol| | sn= 4 | S(rot)= 0.01196375 Eh 7.51 kcal/mol| | sn= 5 | S(rot)= 0.01175306 Eh 7.38 kcal/mol| | sn= 6 | S(rot)= 0.01158091 Eh 7.27 kcal/mol| | sn= 7 | S(rot)= 0.01143537 Eh 7.18 kcal/mol| | sn= 8 | S(rot)= 0.01130929 Eh 7.10 kcal/mol| | sn= 9 | S(rot)= 0.01119808 Eh 7.03 kcal/mol| | sn=10 | S(rot)= 0.01109860 Eh 6.96 kcal/mol| | sn=11 | S(rot)= 0.01100861 Eh 6.91 kcal/mol| | sn=12 | S(rot)= 0.01092646 Eh 6.86 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -346.16841231 Eh Total entropy correction ... -0.03866407 Eh -24.26 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -346.20707638 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.10199371 Eh 64.00 kcal/mol Timings for individual modules: Sum of individual times ... 522.061 sec (= 8.701 min) GTO integral calculation ... 32.125 sec (= 0.535 min) 6.2 % SCF iterations ... 336.747 sec (= 5.612 min) 64.5 % SCF Gradient evaluation ... 28.472 sec (= 0.475 min) 5.5 % Geometry relaxation ... 0.374 sec (= 0.006 min) 0.1 % Analytical frequency calculation... 124.343 sec (= 2.072 min) 23.8 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 8 minutes 57 seconds 666 msec