***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Jul 16 11:50:08 2026 * Host name: algochem-pc1 * Process ID: 16215 * Working dir.: /home/kilian/NMRProject/Vanilla/Benzaldehyd *********************************** *************************************** The coordinates will be read from file: orca.xyz *************************************** Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = orca.inp | 1> !PBE D4 DEF2-SVP OPT | 2> | 3> %PAL NPROCS 10 END | 4> | 5> * xyzfile 0 1 orca.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Almloef's Model Max. no of cycles MaxIter .... 50 Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr Strict Convergence .... False ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in redundant internal coordinates (2022) Making redundant internal coordinates ... (2022 redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done The number of degrees of freedom .... 63 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,O 0) 1.2600 0.902038 2. B(C 2,C 1) 1.4767 0.454319 3. B(C 3,C 2) 1.3772 0.654869 4. B(C 4,C 3) 1.3793 0.649749 5. B(C 5,C 4) 1.3812 0.645348 6. B(C 6,C 5) 1.3782 0.652524 7. B(C 7,C 2) 1.3802 0.647640 8. B(C 7,C 6) 1.3809 0.645952 9. B(H 8,C 1) 1.0809 0.372328 10. B(H 9,C 3) 1.0716 0.385282 11. B(H 10,C 4) 1.0973 0.350626 12. B(H 11,C 5) 1.1025 0.343946 13. B(H 12,C 6) 1.0891 0.361262 14. B(H 13,C 7) 1.0818 0.371138 15. A(C 2,C 1,H 8) 116.6969 0.336841 16. A(O 0,C 1,C 2) 119.4210 0.436221 17. A(O 0,C 1,H 8) 123.8821 0.376080 18. A(C 1,C 2,C 7) 119.6762 0.413808 19. A(C 1,C 2,C 3) 122.0525 0.414625 20. A(C 3,C 2,C 7) 118.2713 0.441832 21. A(C 2,C 3,H 9) 120.1676 0.360317 22. A(C 2,C 3,C 4) 118.8603 0.442092 23. A(C 4,C 3,H 9) 120.9721 0.359835 24. A(C 5,C 4,H 10) 121.2928 0.353711 25. A(C 3,C 4,H 10) 115.9178 0.354119 26. A(C 3,C 4,C 5) 122.7894 0.440923 27. A(C 4,C 5,C 6) 118.4990 0.441263 28. A(C 6,C 5,H 11) 120.5772 0.353222 29. A(C 4,C 5,H 11) 120.9238 0.352561 30. A(C 7,C 6,H 12) 121.9523 0.355564 31. A(C 5,C 6,H 12) 119.5195 0.356175 32. A(C 5,C 6,C 7) 118.5282 0.441337 33. A(C 6,C 7,H 13) 117.4042 0.357196 34. A(C 2,C 7,H 13) 119.5440 0.357355 35. A(C 2,C 7,C 6) 123.0518 0.440739 36. D(C 3,C 2,C 1,O 0) 179.9998 0.014065 37. D(C 7,C 2,C 1,O 0) -0.0003 0.014065 38. D(C 3,C 2,C 1,H 8) -0.0000 0.014065 39. D(C 7,C 2,C 1,H 8) 179.9999 0.014065 40. D(C 4,C 3,C 2,C 7) 0.0000 0.029891 41. D(H 9,C 3,C 2,C 1) -0.0001 0.029891 42. D(H 9,C 3,C 2,C 7) 180.0000 0.029891 43. D(C 4,C 3,C 2,C 1) 180.0000 0.029891 44. D(H 10,C 4,C 3,H 9) -0.0002 0.029393 45. D(H 10,C 4,C 3,C 2) 179.9998 0.029393 46. D(C 5,C 4,C 3,H 9) 180.0000 0.029393 47. D(C 5,C 4,C 3,C 2) -0.0001 0.029393 48. D(H 11,C 5,C 4,C 3) -180.0000 0.028969 49. D(C 6,C 5,C 4,H 10) -179.9998 0.028969 50. D(C 6,C 5,C 4,C 3) 0.0001 0.028969 51. D(H 11,C 5,C 4,H 10) 0.0002 0.028969 52. D(H 12,C 6,C 5,H 11) 0.0001 0.029663 53. D(H 12,C 6,C 5,C 4) -180.0000 0.029663 54. D(C 7,C 6,C 5,H 11) -180.0000 0.029663 55. D(C 7,C 6,C 5,C 4) -0.0000 0.029663 56. D(H 13,C 7,C 6,H 12) -0.0000 0.029027 57. D(C 2,C 7,C 6,H 12) 179.9999 0.029027 58. D(C 2,C 7,C 6,C 5) -0.0000 0.029027 59. D(H 13,C 7,C 2,C 3) 179.9999 0.029189 60. D(H 13,C 7,C 2,C 1) -0.0000 0.029189 61. D(H 13,C 7,C 6,C 5) -180.0000 0.029027 62. D(C 6,C 7,C 2,C 3) 0.0000 0.029189 63. D(C 6,C 7,C 2,C 1) -179.9999 0.029189 ----------------------------------------------------------------- Number of atoms .... 14 Number of degrees of freedom .... 63 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 2.827276 1.307298 -0.483303 C 2.319864 0.157938 -0.387410 C 0.869431 0.023247 -0.144833 C 0.258481 -1.205759 -0.030928 C -1.101226 -1.254887 0.195704 C -1.881243 -0.121201 0.314094 C -1.273014 1.110286 0.200617 C 0.088421 1.155053 -0.026260 H 2.885283 -0.759377 -0.472271 H 0.835869 -2.104299 -0.117969 H -1.537718 -2.258192 0.278332 H -2.966149 -0.196315 0.495283 H -1.872302 2.015179 0.291238 H 0.547029 2.131028 -0.112296 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 5.342777 2.470435 -0.913310 1 C 6.0000 0 12.011 4.383908 0.298460 -0.732099 2 C 6.0000 0 12.011 1.642986 0.043930 -0.273695 3 C 6.0000 0 12.011 0.488458 -2.278554 -0.058445 4 C 6.0000 0 12.011 -2.081016 -2.371393 0.369827 5 C 6.0000 0 12.011 -3.555034 -0.229037 0.593552 6 C 6.0000 0 12.011 -2.405648 2.098136 0.379111 7 C 6.0000 0 12.011 0.167091 2.182734 -0.049624 8 H 1.0000 0 1.008 5.452395 -1.435015 -0.892463 9 H 1.0000 0 1.008 1.579563 -3.976549 -0.222929 10 H 1.0000 0 1.008 -2.905866 -4.267364 0.525971 11 H 1.0000 0 1.008 -5.605209 -0.370982 0.935949 12 H 1.0000 0 1.008 -3.538138 3.808136 0.550360 13 H 1.0000 0 1.008 1.033735 4.027059 -0.212209 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.260036037101 0.00000000 0.00000000 C 2 1 0 1.476733271075 119.42100158 0.00000000 C 3 2 1 1.377203688479 122.05246602 179.99975643 C 4 3 2 1.379339968846 118.86029790 179.99999618 C 5 4 3 1.381190305130 122.78943556 0.00000000 C 6 5 4 1.378179878368 118.49899582 0.00000000 C 3 2 1 1.380224980960 119.67624440 0.00000000 H 2 1 3 1.080910192434 123.88207472 179.99977104 H 4 3 2 1.071600284539 120.16760194 0.00000000 H 5 4 3 1.097257296842 115.91777062 179.99976590 H 6 5 4 1.102493807490 120.92383681 180.00004842 H 7 6 5 1.089123323611 119.51950073 180.00004298 H 8 3 2 1.081781258659 119.54396760 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.381123028992 0.00000000 0.00000000 C 2 1 0 2.790621455181 119.42100158 0.00000000 C 3 2 1 2.602537801852 122.05246602 179.99975643 C 4 3 2 2.606574786691 118.86029790 179.99999618 C 5 4 3 2.610071415523 122.78943556 0.00000000 C 6 5 4 2.604382533397 118.49899582 0.00000000 C 3 2 1 2.608247217210 119.67624440 0.00000000 H 2 1 3 2.042624239064 123.88207472 179.99977104 H 4 3 2 2.025031062812 120.16760194 0.00000000 H 5 4 3 2.073515789478 115.91777062 179.99976590 H 6 5 4 2.083411360500 120.92383681 180.00004842 H 7 6 5 2.058144807691 119.51950073 180.00004298 H 8 3 2 2.044270315673 119.54396760 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 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 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 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 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 14 Number of basis functions ... 142 Number of shells ... 66 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 458 # of shells in Aux-J ... 150 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 66 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 2211 Shell pairs after pre-screening ... 2101 Total number of primitive shell pairs ... 8123 Primitive shell pairs kept ... 5755 la=0 lb=0: 629 shell pairs la=1 lb=0: 758 shell pairs la=1 lb=1: 243 shell pairs la=2 lb=0: 269 shell pairs la=2 lb=1: 168 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 142 fit in memory :Max Core in MB = 4096.00 MB in use = 6.05 MB left = 4089.95 MB needed = 0.31 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 323.176153102244 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.645e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.004 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 67547 Total number of batches ... 1060 Average number of points per batch ... 63 Average number of grid points per atom ... 4825 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 458 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 56 Basis Dimension Dim .... 142 Nuclear Repulsion ENuc .... 323.1761531022 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 55.996894283 EX = -45.693398332 EC = -1.850879281 EX+EC = -47.544277614 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 8.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -344.7231876313285852 0.00e+00 1.52e-02 1.54e-01 2.33e-01 0.700 0.1 Warning: op=0 Small HOMO/LUMO gap ( 0.094) - skipping pre-diagonalization Will do a full diagonalization 2 -344.8056989777135755 -8.25e-02 8.26e-03 6.64e-02 6.04e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -344.8321719609921843 -2.65e-02 3.28e-03 1.31e-02 2.13e-02 0.700 0.1 4 -344.8490471649375309 -1.69e-02 5.80e-03 2.54e-02 1.66e-02 0.000 0.1 5 -344.8873113297914301 -3.83e-02 1.38e-03 7.87e-03 5.28e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -344.8876388675915337 -3.28e-04 5.89e-04 3.62e-03 1.86e-03 0.1 *** Restarting incremental Fock matrix formation *** 7 -344.8876630431339549 -2.42e-05 4.54e-04 3.79e-03 5.08e-04 0.1 8 -344.8876484278975454 1.46e-05 2.93e-04 3.44e-03 1.38e-03 0.1 9 -344.8876663390543058 -1.79e-05 1.59e-04 1.13e-03 1.50e-04 0.1 10 -344.8876650544332847 1.28e-06 8.36e-05 5.80e-04 2.16e-04 0.1 11 -344.8876669882099009 -1.93e-06 5.17e-05 3.29e-04 4.98e-05 0.1 12 -344.8876667905746558 1.98e-07 3.12e-05 2.33e-04 9.85e-05 0.1 13 -344.8876670699623332 -2.79e-07 1.11e-05 5.85e-05 1.18e-05 0.1 14 -344.8876670598825172 1.01e-08 6.23e-06 4.05e-05 1.71e-05 0.1 15 -344.8876670730942919 -1.32e-08 1.81e-06 1.28e-05 2.15e-06 0.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -344.88766706984603 Eh -9384.87054 eV Components: Nuclear Repulsion : 323.17615310224375 Eh 8794.07021 eV Electronic Energy : -668.06382017208978 Eh -18178.94075 eV One Electron Energy: -1106.61763669083211 Eh -30112.59679 eV Two Electron Energy: 438.55381651874234 Eh 11933.65604 eV Virial components: Potential Energy : -686.69696656362737 Eh -18685.97444 eV Kinetic Energy : 341.80929949378134 Eh 9301.10390 eV Virial Ratio : 2.00900609661769 DFT components: N(Alpha) : 28.000013641625 electrons N(Beta) : 28.000013641625 electrons N(Total) : 56.000027283251 electrons E(X) : -46.455108180095 Eh E(C) : -1.864778146182 Eh E(XC) : -48.319886326277 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3212e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2828e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8067e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8611e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.1450e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.4326e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.752742 -510.2881 1 2.0000 -9.979015 -271.5428 2 2.0000 -9.916320 -269.8368 3 2.0000 -9.913664 -269.7645 4 2.0000 -9.911537 -269.7066 5 2.0000 -9.910548 -269.6797 6 2.0000 -9.910144 -269.6687 7 2.0000 -9.906870 -269.5796 8 2.0000 -0.920691 -25.0533 9 2.0000 -0.796847 -21.6833 10 2.0000 -0.702018 -19.1029 11 2.0000 -0.684270 -18.6199 12 2.0000 -0.591288 -16.0898 13 2.0000 -0.557820 -15.1790 14 2.0000 -0.520582 -14.1657 15 2.0000 -0.478170 -13.0117 16 2.0000 -0.433493 -11.7959 17 2.0000 -0.409571 -11.1450 18 2.0000 -0.399847 -10.8804 19 2.0000 -0.380952 -10.3662 20 2.0000 -0.369249 -10.0478 21 2.0000 -0.368399 -10.0246 22 2.0000 -0.328465 -8.9380 23 2.0000 -0.326363 -8.8808 24 2.0000 -0.306961 -8.3528 25 2.0000 -0.250372 -6.8130 26 2.0000 -0.243027 -6.6131 27 2.0000 -0.209108 -5.6901 28 0.0000 -0.103352 -2.8124 29 0.0000 -0.049527 -1.3477 30 0.0000 -0.008527 -0.2320 31 0.0000 0.033482 0.9111 32 0.0000 0.058980 1.6049 33 0.0000 0.087011 2.3677 34 0.0000 0.092542 2.5182 35 0.0000 0.112272 3.0551 36 0.0000 0.124598 3.3905 37 0.0000 0.130966 3.5638 38 0.0000 0.192311 5.2330 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.202922 1 C : 0.180083 2 C : 0.002635 3 C : 0.005423 4 C : 0.015711 5 C : 0.028445 6 C : 0.017209 7 C : 0.012218 8 H : -0.019284 9 H : -0.027423 10 H : -0.004634 11 H : 0.003177 12 H : -0.004088 13 H : -0.006552 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.788873 s : 3.788873 pz : 1.290566 p : 4.398695 px : 1.729869 py : 1.378260 dz2 : 0.001706 d : 0.015354 dxz : 0.000846 dyz : 0.004019 dx2y2 : 0.004290 dxy : 0.004494 1 C s : 3.158197 s : 3.158197 pz : 0.807288 p : 2.586519 px : 0.925008 py : 0.854222 dz2 : 0.004240 d : 0.075201 dxz : 0.006357 dyz : 0.010325 dx2y2 : 0.027979 dxy : 0.026300 2 C s : 3.045167 s : 3.045167 pz : 1.000896 p : 2.912696 px : 0.935470 py : 0.976330 dz2 : 0.002903 d : 0.039502 dxz : 0.004146 dyz : 0.006976 dx2y2 : 0.013867 dxy : 0.011609 3 C s : 3.221818 s : 3.221818 pz : 0.963756 p : 2.738735 px : 0.899139 py : 0.875840 dz2 : 0.002465 d : 0.034023 dxz : 0.005271 dyz : 0.003845 dx2y2 : 0.009870 dxy : 0.012572 4 C s : 3.154549 s : 3.154549 pz : 0.983222 p : 2.796286 px : 0.949975 py : 0.863089 dz2 : 0.002433 d : 0.033453 dxz : 0.005411 dyz : 0.003268 dx2y2 : 0.011259 dxy : 0.011083 5 C s : 3.172993 s : 3.172993 pz : 0.952843 p : 2.764532 px : 0.837791 py : 0.973897 dz2 : 0.002208 d : 0.034030 dxz : 0.002698 dyz : 0.006586 dx2y2 : 0.012361 dxy : 0.010176 6 C s : 3.173648 s : 3.173648 pz : 0.977068 p : 2.775268 px : 0.927479 py : 0.870722 dz2 : 0.002378 d : 0.033875 dxz : 0.004801 dyz : 0.003870 dx2y2 : 0.010190 dxy : 0.012636 7 C s : 3.238602 s : 3.238602 pz : 0.926875 p : 2.715958 px : 0.900136 py : 0.888947 dz2 : 0.002425 d : 0.033222 dxz : 0.005603 dyz : 0.003316 dx2y2 : 0.010448 dxy : 0.011431 8 H s : 0.998233 s : 0.998233 pz : 0.003113 p : 0.021051 px : 0.006819 py : 0.011119 9 H s : 1.003514 s : 1.003514 pz : 0.005202 p : 0.023909 px : 0.007003 py : 0.011704 10 H s : 0.981875 s : 0.981875 pz : 0.004922 p : 0.022759 px : 0.005561 py : 0.012275 11 H s : 0.974571 s : 0.974571 pz : 0.004819 p : 0.022252 px : 0.013897 py : 0.003535 12 H s : 0.981182 s : 0.981182 pz : 0.004868 p : 0.022906 px : 0.006820 py : 0.011218 13 H s : 0.982554 s : 0.982554 pz : 0.004657 p : 0.023998 px : 0.006776 py : 0.012565 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.147662 1 C : 0.117602 2 C : -0.082573 3 C : -0.005936 4 C : -0.026241 5 C : -0.010188 6 C : -0.022064 7 C : 0.015939 8 H : -0.004037 9 H : 0.027262 10 H : 0.032993 11 H : 0.036987 12 H : 0.034525 13 H : 0.033393 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.590320 s : 3.590320 pz : 1.288647 p : 4.530772 px : 1.742302 py : 1.499823 dz2 : 0.003735 d : 0.026570 dxz : 0.001055 dyz : 0.005010 dx2y2 : 0.007978 dxy : 0.008793 1 C s : 2.895438 s : 2.895438 pz : 0.794689 p : 2.807876 px : 1.019371 py : 0.993817 dz2 : 0.010812 d : 0.179084 dxz : 0.012808 dyz : 0.018783 dx2y2 : 0.073951 dxy : 0.062730 2 C s : 2.857172 s : 2.857172 pz : 0.978249 p : 3.114164 px : 1.051100 py : 1.084815 dz2 : 0.008330 d : 0.111238 dxz : 0.008729 dyz : 0.015366 dx2y2 : 0.042102 dxy : 0.036711 3 C s : 2.850511 s : 2.850511 pz : 0.950313 p : 3.060942 px : 1.059250 py : 1.051378 dz2 : 0.006554 d : 0.094483 dxz : 0.011695 dyz : 0.008055 dx2y2 : 0.031058 dxy : 0.037121 4 C s : 2.856954 s : 2.856954 pz : 0.970347 p : 3.077405 px : 1.063064 py : 1.043994 dz2 : 0.006390 d : 0.091882 dxz : 0.012179 dyz : 0.006515 dx2y2 : 0.033605 dxy : 0.033192 5 C s : 2.862746 s : 2.862746 pz : 0.940140 p : 3.055093 px : 1.036940 py : 1.078013 dz2 : 0.005982 d : 0.092349 dxz : 0.004934 dyz : 0.014644 dx2y2 : 0.035813 dxy : 0.030976 6 C s : 2.856593 s : 2.856593 pz : 0.960832 p : 3.072860 px : 1.061242 py : 1.050786 dz2 : 0.006342 d : 0.092611 dxz : 0.010558 dyz : 0.007835 dx2y2 : 0.031042 dxy : 0.036833 7 C s : 2.853868 s : 2.853868 pz : 0.924885 p : 3.038374 px : 1.057115 py : 1.056374 dz2 : 0.006362 d : 0.091819 dxz : 0.012343 dyz : 0.006772 dx2y2 : 0.032042 dxy : 0.034300 8 H s : 0.932379 s : 0.932379 pz : 0.010349 p : 0.071658 px : 0.022126 py : 0.039182 9 H s : 0.900745 s : 0.900745 pz : 0.015341 p : 0.071993 px : 0.021855 py : 0.034797 10 H s : 0.900255 s : 0.900255 pz : 0.014147 p : 0.066752 px : 0.016267 py : 0.036338 11 H s : 0.897413 s : 0.897413 pz : 0.013750 p : 0.065600 px : 0.040647 py : 0.011203 12 H s : 0.897626 s : 0.897626 pz : 0.014146 p : 0.067849 px : 0.020697 py : 0.033007 13 H s : 0.893773 s : 0.893773 pz : 0.013840 p : 0.072834 px : 0.020661 py : 0.038333 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 O 8.2029 8.0000 -0.2029 2.2639 2.2639 0.0000 1 C 5.8199 6.0000 0.1801 4.0334 4.0334 0.0000 2 C 5.9974 6.0000 0.0026 3.7161 3.7161 -0.0000 3 C 5.9946 6.0000 0.0054 3.8294 3.8294 -0.0000 4 C 5.9843 6.0000 0.0157 3.8451 3.8451 -0.0000 5 C 5.9716 6.0000 0.0284 3.7988 3.7988 -0.0000 6 C 5.9828 6.0000 0.0172 3.8160 3.8160 0.0000 7 C 5.9878 6.0000 0.0122 3.8615 3.8615 0.0000 8 H 1.0193 1.0000 -0.0193 0.9817 0.9817 0.0000 9 H 1.0274 1.0000 -0.0274 0.9872 0.9872 0.0000 10 H 1.0046 1.0000 -0.0046 0.9781 0.9781 0.0000 11 H 0.9968 1.0000 0.0032 0.9780 0.9780 -0.0000 12 H 1.0041 1.0000 -0.0041 0.9786 0.9786 0.0000 13 H 1.0066 1.0000 -0.0066 1.0164 1.0164 -0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 2.0832 B( 1-C , 2-C ) : 1.0064 B( 1-C , 8-H ) : 0.9422 B( 2-C , 3-C ) : 1.3218 B( 2-C , 7-C ) : 1.3547 B( 3-C , 4-C ) : 1.3984 B( 3-C , 9-H ) : 0.9899 B( 4-C , 5-C ) : 1.3717 B( 4-C , 10-H ) : 0.9753 B( 5-C , 6-C ) : 1.3515 B( 5-C , 11-H ) : 0.9827 B( 6-C , 7-C ) : 1.3893 B( 6-C , 12-H ) : 0.9877 B( 7-C , 13-H ) : 0.9816 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.653 sec Sum of individual times .... 1.589 sec ( 96.1%) SCF preparation .... 0.375 sec ( 22.7%) Fock matrix formation .... 1.051 sec ( 63.6%) Startup .... 0.002 sec ( 0.2% of F) Split-RI-J .... 0.322 sec ( 30.7% of F) XC integration .... 0.725 sec ( 69.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.213 sec ( 29.4% of XC) Density eval. .... 0.107 sec ( 14.7% of XC) XC-Functional eval. .... 0.040 sec ( 5.5% of XC) XC-Potential eval. .... 0.150 sec ( 20.7% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.014 sec ( 0.9%) Total Energy calculation .... 0.009 sec ( 0.5%) Population analysis .... 0.005 sec ( 0.3%) Orbital Transformation .... 0.008 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.036 sec ( 2.2%) SOSCF solution .... 0.091 sec ( 5.5%) Finished LeanSCF after 1.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.014116971 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -344.901784041034 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : 0.000318663 0.000146495 -0.000054465 2 C : 0.000384952 0.000003869 -0.000064062 3 C : 0.000163420 -0.000003997 -0.000027139 4 C : 0.000006446 -0.000289821 0.000001827 5 C : -0.000204311 -0.000250858 0.000036489 6 C : -0.000307166 -0.000016466 0.000051251 7 C : -0.000271919 0.000221201 0.000043012 8 C : -0.000035586 0.000218149 0.000003737 9 H : 0.000113140 -0.000002059 -0.000018796 10 H : 0.000031909 -0.000124549 -0.000004061 11 H : -0.000054681 -0.000100271 0.000010097 12 H : -0.000105688 -0.000005640 0.000017634 13 H : -0.000071759 0.000091813 0.000011016 14 H : 0.000032581 0.000112135 -0.000006540 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0009210675 RMS gradient ... 0.0001421238 MAX gradient ... 0.0003849523 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.006395929 0.049739668 -0.001583011 2 C : 0.005653864 -0.079767701 -0.000119154 3 C : -0.020563379 0.000837128 0.003405300 4 C : 0.003948693 0.001899241 -0.000683371 5 C : 0.010007333 0.033673907 -0.002002410 6 C : 0.020353322 0.006474131 -0.003441129 7 C : 0.002551764 -0.007707357 -0.000340086 8 C : 0.004694303 -0.030341150 -0.000479813 9 H : -0.017990081 0.021942567 0.002771390 10 H : -0.010530674 0.018726183 0.001565503 11 H : 0.006352598 0.001113030 -0.001070627 12 H : -0.001155748 0.001343670 0.000179688 13 H : 0.001249281 -0.008212000 -0.000124957 14 H : -0.010967206 -0.009721318 0.001922676 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000359202 0.0000739141 -0.0002030442 Norm of the Cartesian gradient ... 0.1170142652 RMS gradient ... 0.0180556931 MAX gradient ... 0.0797677005 ------- TIMINGS ------- Total SCF gradient time .... 0.383 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.010 sec ( 2.6%) RI-J Coulomb gradient .... 0.090 sec ( 23.4%) XC gradient .... 0.250 sec ( 65.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 63 Current Energy .... -344.901784041 Eh Current gradient norm .... 0.117014265 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 .... 0.985009354 Lowest eigenvalues of augmented Hessian: -0.016484493 0.014065284 0.014065308 0.024611517 0.029104593 Length of the computed step .... 0.175126191 The final length of the internal step .... 0.175126191 Converting the step to Cartesian space: Initial RMS(Int)= 0.0220638262 Transforming coordinates: Iter 0: RMS(Cart)= 0.0411749351 RMS(Int)= 2.7422575120 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0124396277 0.0001000000 NO MAX gradient 0.0480699901 0.0003000000 NO RMS step 0.0220638262 0.0020000000 NO MAX step 0.0726644427 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0385 Max(Angles) 2.70 Max(Dihed) 0.04 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.2600 0.048070 -0.0277 1.2323 2. B(C 2,C 1) 1.4767 -0.006748 0.0076 1.4843 3. B(C 3,C 2) 1.3772 -0.036496 0.0289 1.4062 4. B(C 4,C 3) 1.3793 -0.022493 0.0179 1.3973 5. B(C 5,C 4) 1.3812 -0.021414 0.0170 1.3982 6. B(C 6,C 5) 1.3782 -0.033234 0.0261 1.4043 7. B(C 7,C 2) 1.3802 -0.027758 0.0222 1.4025 8. B(C 7,C 6) 1.3809 -0.018330 0.0146 1.3955 9. B(H 8,C 1) 1.0809 -0.028253 0.0385 1.1194 10. B(H 9,C 3) 1.0716 -0.021502 0.0283 1.0999 11. B(H 10,C 4) 1.0973 -0.003625 0.0052 1.1025 12. B(H 11,C 5) 1.1025 0.001075 -0.0016 1.1009 13. B(H 12,C 6) 1.0891 -0.007521 0.0105 1.0997 14. B(H 13,C 7) 1.0818 -0.013573 0.0185 1.1003 15. A(C 2,C 1,H 8) 116.70 0.006197 -0.82 115.88 16. A(O 0,C 1,C 2) 119.42 -0.020233 2.70 122.13 17. A(O 0,C 1,H 8) 123.88 0.014036 -1.88 122.00 18. A(C 1,C 2,C 7) 119.68 -0.000665 0.07 119.75 19. A(C 1,C 2,C 3) 122.05 0.004865 -0.66 121.39 20. A(C 3,C 2,C 7) 118.27 -0.004200 0.59 118.86 21. A(C 2,C 3,H 9) 120.17 0.001151 -0.15 120.02 22. A(C 2,C 3,C 4) 118.86 -0.004895 0.70 119.56 23. A(C 4,C 3,H 9) 120.97 0.003744 -0.55 120.43 24. A(C 5,C 4,H 10) 121.29 0.000265 -0.15 121.14 25. A(C 3,C 4,H 10) 115.92 -0.011024 1.60 117.51 26. A(C 3,C 4,C 5) 122.79 0.010759 -1.45 121.34 27. A(C 4,C 5,C 6) 118.50 -0.006467 0.82 119.32 28. A(C 6,C 5,H 11) 120.58 0.001759 -0.18 120.40 29. A(C 4,C 5,H 11) 120.92 0.004708 -0.64 120.29 30. A(C 7,C 6,H 12) 121.95 0.006754 -0.96 120.99 31. A(C 5,C 6,H 12) 119.52 -0.000517 0.16 119.68 32. A(C 5,C 6,C 7) 118.53 -0.006237 0.80 119.33 33. A(C 6,C 7,H 13) 117.40 -0.011506 1.65 119.05 34. A(C 2,C 7,H 13) 119.54 0.000466 -0.19 119.35 35. A(C 2,C 7,C 6) 123.05 0.011040 -1.46 121.60 36. D(C 3,C 2,C 1,O 0) 180.00 -0.000019 0.04 180.04 37. D(C 7,C 2,C 1,O 0) -0.00 -0.000019 0.04 0.04 38. D(C 3,C 2,C 1,H 8) -0.00 -0.000001 0.00 0.00 39. D(C 7,C 2,C 1,H 8) 180.00 -0.000001 0.00 180.00 40. D(C 4,C 3,C 2,C 7) 0.00 0.000000 -0.00 -0.00 41. D(H 9,C 3,C 2,C 1) -0.00 -0.000000 0.00 0.00 42. D(H 9,C 3,C 2,C 7) 180.00 -0.000000 0.00 180.00 43. D(C 4,C 3,C 2,C 1) 180.00 0.000001 -0.00 180.00 44. D(H 10,C 4,C 3,H 9) -0.00 -0.000002 0.00 0.00 45. D(H 10,C 4,C 3,C 2) 180.00 -0.000003 0.00 180.00 46. D(C 5,C 4,C 3,H 9) 180.00 -0.000002 0.00 180.00 47. D(C 5,C 4,C 3,C 2) -0.00 -0.000003 0.00 0.00 48. D(H 11,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00 49. D(C 6,C 5,C 4,H 10) -180.00 0.000003 -0.00 -180.00 50. D(C 6,C 5,C 4,C 3) 0.00 0.000003 -0.00 -0.00 51. D(H 11,C 5,C 4,H 10) 0.00 0.000000 -0.00 -0.00 52. D(H 12,C 6,C 5,H 11) 0.00 0.000001 -0.00 -0.00 53. D(H 12,C 6,C 5,C 4) -180.00 -0.000002 0.00 -180.00 54. D(C 7,C 6,C 5,H 11) -180.00 0.000003 -0.00 -180.00 55. D(C 7,C 6,C 5,C 4) -0.00 0.000000 -0.00 -0.00 56. D(H 13,C 7,C 6,H 12) -0.00 0.000002 -0.00 -0.00 57. D(C 2,C 7,C 6,H 12) 180.00 -0.000001 0.00 180.00 58. D(C 2,C 7,C 6,C 5) -0.00 -0.000003 0.00 0.00 59. D(H 13,C 7,C 2,C 3) 180.00 -0.000001 0.00 180.00 60. D(H 13,C 7,C 2,C 1) -0.00 -0.000001 0.00 0.00 61. D(H 13,C 7,C 6,C 5) -180.00 0.000000 -0.00 -180.00 62. D(C 6,C 7,C 2,C 3) 0.00 0.000003 -0.00 -0.00 63. D(C 6,C 7,C 2,C 1) -180.00 0.000003 -0.00 -180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.450 %) Internal coordinates : 0.000 s ( 1.305 %) B/P matrices and projection : 0.000 s (35.388 %) Hessian update/contruction : 0.000 s (10.370 %) Making the step : 0.000 s (27.774 %) Converting the step to Cartesian: 0.000 s ( 3.553 %) Storing new data : 0.000 s ( 1.595 %) Checking convergence : 0.000 s ( 1.595 %) Final printing : 0.000 s (16.969 %) Total time : 0.001 s Time for energy+gradient : 4.553 s Time for complete geometry iter : 5.070 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 2.885498 1.274072 -0.492167 C 2.332592 0.177488 -0.389867 C 0.874140 0.048571 -0.145946 C 0.259296 -1.210802 -0.031041 C -1.116805 -1.287554 0.198673 C -1.899729 -0.135219 0.317312 C -1.290355 1.124817 0.203301 C 0.084085 1.201115 -0.026053 H 2.900505 -0.783365 -0.474764 H 0.860841 -2.127159 -0.121930 H -1.563822 -2.291797 0.283161 H -2.982662 -0.215956 0.498287 H -1.900425 2.035057 0.295657 H 0.556842 2.190731 -0.114626 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 5.452801 2.407647 -0.930060 1 C 6.0000 0 12.011 4.407959 0.335403 -0.736742 2 C 6.0000 0 12.011 1.651885 0.091785 -0.275798 3 C 6.0000 0 12.011 0.489998 -2.288084 -0.058660 4 C 6.0000 0 12.011 -2.110455 -2.433124 0.375438 5 C 6.0000 0 12.011 -3.589967 -0.255527 0.599633 6 C 6.0000 0 12.011 -2.438418 2.125596 0.384183 7 C 6.0000 0 12.011 0.158898 2.269778 -0.049232 8 H 1.0000 0 1.008 5.481161 -1.480346 -0.897175 9 H 1.0000 0 1.008 1.626753 -4.019748 -0.230414 10 H 1.0000 0 1.008 -2.955195 -4.330868 0.535097 11 H 1.0000 0 1.008 -5.636413 -0.408098 0.941626 12 H 1.0000 0 1.008 -3.591282 3.845701 0.558711 13 H 1.0000 0 1.008 1.052279 4.139883 -0.216611 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.232342050891 0.00000000 0.00000000 C 2 1 0 1.484317409982 122.12520147 0.00000000 C 3 2 1 1.406148907060 121.38927160 180.03627945 C 4 3 2 1.397251752889 119.55548716 179.99926022 C 5 4 3 1.398184616835 121.34293201 0.00000000 C 6 5 4 1.404288446774 119.31619111 0.00000000 C 7 6 5 1.395532260790 119.32604242 0.00000000 H 2 1 3 1.119362559358 121.99889924 180.03575992 H 4 3 2 1.099921764649 120.01748320 0.00000000 H 5 4 3 1.102482104250 117.51375220 180.00345992 H 6 5 4 1.100915058494 120.28611330 179.99966570 H 7 6 5 1.099659904696 119.68030959 180.00202772 H 8 7 6 1.100311558374 119.04954113 179.99993798 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.328788979500 0.00000000 0.00000000 C 2 1 0 2.804953400676 122.12520147 0.00000000 C 3 2 1 2.657236337857 121.38927160 180.03627945 C 4 3 2 2.640423153102 119.55548716 179.99926022 C 5 4 3 2.642186010479 121.34293201 0.00000000 C 6 5 4 2.653720577432 119.31619111 0.00000000 C 7 6 5 2.637173783945 119.32604242 0.00000000 H 2 1 3 2.115288681752 121.99889924 180.03575992 H 4 3 2 2.078550903925 120.01748320 0.00000000 H 5 4 3 2.083389244582 117.51375220 180.00345992 H 6 5 4 2.080427957264 120.28611330 179.99966570 H 7 6 5 2.078056060329 119.68030959 180.00202772 H 8 7 6 2.079287507315 119.04954113 179.99993798 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 14 Number of basis functions ... 142 Number of shells ... 66 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 458 # of shells in Aux-J ... 150 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 66 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 2211 Shell pairs after pre-screening ... 2100 Total number of primitive shell pairs ... 8123 Primitive shell pairs kept ... 5737 la=0 lb=0: 629 shell pairs la=1 lb=0: 757 shell pairs la=1 lb=1: 243 shell pairs la=2 lb=0: 269 shell pairs la=2 lb=1: 168 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 142 fit in memory :Max Core in MB = 4096.00 MB in use = 6.21 MB left = 4089.79 MB needed = 0.31 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 319.554593341405 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.057e-04 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 67596 Total number of batches ... 1062 Average number of points per batch ... 63 Average number of grid points per atom ... 4828 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 8.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -344.8949075883686533 0.00e+00 2.68e-03 1.92e-02 1.96e-02 0.700 0.1 2 -344.8958608191686039 -9.53e-04 2.25e-03 1.44e-02 1.49e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -344.8965215653346945 -6.61e-04 1.62e-03 1.02e-02 1.07e-02 0.700 0.1 4 -344.8969711068004358 -4.50e-04 3.94e-03 2.55e-02 7.51e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -344.8980292273277541 -1.06e-03 2.12e-04 1.56e-03 1.05e-03 0.1 *** Restarting incremental Fock matrix formation *** 6 -344.8980334446092115 -4.22e-06 2.52e-04 2.46e-03 3.86e-04 0.1 7 -344.8980213693160408 1.21e-05 2.05e-04 2.22e-03 1.17e-03 0.1 8 -344.8980351748329554 -1.38e-05 1.26e-04 1.13e-03 1.14e-04 0.1 9 -344.8980335877024004 1.59e-06 8.33e-05 6.80e-04 2.81e-04 0.1 10 -344.8980356402817620 -2.05e-06 2.64e-05 1.79e-04 3.44e-05 0.1 11 -344.8980355488571945 9.14e-08 1.83e-05 1.12e-04 7.39e-05 0.1 12 -344.8980356639880824 -1.15e-07 6.44e-06 5.44e-05 1.07e-05 0.1 13 -344.8980356549903377 9.00e-09 3.98e-06 3.55e-05 1.97e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -344.89803566371512 Eh -9385.15268 eV Components: Nuclear Repulsion : 319.55459334140477 Eh 8695.52256 eV Electronic Energy : -664.45262900511989 Eh -18080.67524 eV One Electron Energy: -1099.41856573063092 Eh -29916.70011 eV Two Electron Energy: 434.96593672551103 Eh 11836.02487 eV Virial components: Potential Energy : -686.33320624697433 Eh -18676.07602 eV Kinetic Energy : 341.43517058325921 Eh 9290.92333 eV Virial Ratio : 2.01014208663548 DFT components: N(Alpha) : 28.000010507566 electrons N(Beta) : 28.000010507566 electrons N(Total) : 56.000021015132 electrons E(X) : -46.369844078016 Eh E(C) : -1.859081956469 Eh E(XC) : -48.228926034485 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.9977e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5511e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.9795e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0489e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9657e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.1816e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013963133 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -344.911998796851 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : 0.000319562 0.000135182 -0.000054439 2 C : 0.000380820 0.000005617 -0.000063421 3 C : 0.000170196 0.000002387 -0.000028344 4 C : 0.000008633 -0.000296776 0.000001521 5 C : -0.000206573 -0.000262582 0.000036997 6 C : -0.000309303 -0.000021088 0.000051659 7 C : -0.000268537 0.000226662 0.000042384 8 C : -0.000036544 0.000238401 0.000003674 9 H : 0.000111186 -0.000001452 -0.000018480 10 H : 0.000031310 -0.000123766 -0.000003970 11 H : -0.000053436 -0.000098759 0.000009883 12 H : -0.000104830 -0.000006933 0.000017508 13 H : -0.000070269 0.000090747 0.000010777 14 H : 0.000027785 0.000112359 -0.000005748 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0009302653 RMS gradient ... 0.0001435430 MAX gradient ... 0.0003808198 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.001760825 0.017483407 -0.000448653 2 C : 0.000770897 -0.026398139 0.000074052 3 C : -0.002533542 0.005835158 0.000382410 4 C : -0.001604413 -0.002279790 0.000285224 5 C : 0.001074218 0.013781447 -0.000322539 6 C : 0.001596178 -0.001190852 -0.000251615 7 C : 0.001853881 0.003086457 -0.000337843 8 C : 0.003032110 -0.014589467 -0.000351655 9 H : -0.003065286 0.004875131 0.000480451 10 H : -0.000880732 0.001104894 0.000137283 11 H : 0.002923554 -0.002016079 -0.000467346 12 H : -0.000167309 0.000281258 0.000027857 13 H : -0.001058810 -0.001250923 0.000190114 14 H : -0.003701572 0.001277497 0.000602259 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000245690 0.0000455055 -0.0002592482 Norm of the Cartesian gradient ... 0.0393970551 RMS gradient ... 0.0060790976 MAX gradient ... 0.0263981388 ------- TIMINGS ------- Total SCF gradient time .... 0.392 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.017 sec ( 4.3%) RI-J Coulomb gradient .... 0.099 sec ( 25.3%) XC gradient .... 0.236 sec ( 60.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 63 Current Energy .... -344.911998797 Eh Current gradient norm .... 0.039397055 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 .... 0.996969115 Lowest eigenvalues of augmented Hessian: -0.002073430 0.014065293 0.014065466 0.024611518 0.029104593 Length of the computed step .... 0.078034863 The final length of the internal step .... 0.078034863 Converting the step to Cartesian space: Initial RMS(Int)= 0.0098314687 Transforming coordinates: Iter 0: RMS(Cart)= 0.0193385210 RMS(Int)= 1.7700413113 done Storing new coordinates .... done The predicted energy change is .... -0.001043028 Previously predicted energy change .... -0.008495030 Actually observed energy change .... -0.010214756 Ratio of predicted to observed change .... 1.202439112 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0102147558 0.0000050000 NO RMS gradient 0.0035320263 0.0001000000 NO MAX gradient 0.0163884172 0.0003000000 NO RMS step 0.0098314687 0.0020000000 NO MAX step 0.0330137319 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0138 Max(Angles) 1.89 Max(Dihed) 0.10 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.2323 0.016388 -0.0138 1.2186 2. B(C 2,C 1) 1.4843 -0.000892 0.0016 1.4859 3. B(C 3,C 2) 1.4061 -0.004862 0.0062 1.4124 4. B(C 4,C 3) 1.3973 -0.004266 0.0052 1.4025 5. B(C 5,C 4) 1.3982 -0.004764 0.0057 1.4039 6. B(C 6,C 5) 1.4043 -0.005140 0.0064 1.4106 7. B(C 7,C 2) 1.4025 -0.006320 0.0076 1.4101 8. B(C 7,C 6) 1.3955 -0.002749 0.0035 1.3990 9. B(H 8,C 1) 1.1194 -0.005780 0.0119 1.1313 10. B(H 9,C 3) 1.0999 -0.001413 0.0033 1.1033 11. B(H 10,C 4) 1.1025 0.000616 -0.0011 1.1014 12. B(H 11,C 5) 1.1009 0.000149 -0.0003 1.1006 13. B(H 12,C 6) 1.0997 -0.000433 0.0011 1.1008 14. B(H 13,C 7) 1.1003 -0.000491 0.0014 1.1017 15. A(C 2,C 1,H 8) 115.88 0.004721 -0.94 114.93 16. A(O 0,C 1,C 2) 122.13 -0.009777 1.89 124.02 17. A(O 0,C 1,H 8) 122.00 0.005056 -0.95 121.05 18. A(C 1,C 2,C 7) 119.75 -0.000337 0.06 119.81 19. A(C 1,C 2,C 3) 121.39 0.003048 -0.58 120.81 20. A(C 3,C 2,C 7) 118.86 -0.002711 0.51 119.38 21. A(C 2,C 3,H 9) 120.02 0.001287 -0.25 119.76 22. A(C 2,C 3,C 4) 119.56 -0.002310 0.46 120.02 23. A(C 4,C 3,H 9) 120.43 0.001023 -0.21 120.22 24. A(C 5,C 4,H 10) 121.14 0.001034 -0.30 120.84 25. A(C 3,C 4,H 10) 117.51 -0.006329 1.32 118.83 26. A(C 3,C 4,C 5) 121.34 0.005295 -1.02 120.33 27. A(C 4,C 5,C 6) 119.32 -0.003008 0.57 119.88 28. A(C 6,C 5,H 11) 120.40 0.001205 -0.21 120.18 29. A(C 4,C 5,H 11) 120.29 0.001803 -0.35 119.93 30. A(C 7,C 6,H 12) 120.99 0.002937 -0.61 120.38 31. A(C 5,C 6,H 12) 119.68 -0.000383 0.13 119.81 32. A(C 5,C 6,C 7) 119.33 -0.002554 0.48 119.81 33. A(C 6,C 7,H 13) 119.05 -0.006736 1.40 120.45 34. A(C 2,C 7,H 13) 119.35 0.001448 -0.39 118.96 35. A(C 2,C 7,C 6) 121.60 0.005288 -1.01 120.59 36. D(C 3,C 2,C 1,O 0) -179.96 0.000010 -0.06 -180.02 37. D(C 7,C 2,C 1,O 0) 0.04 0.000011 -0.06 -0.03 38. D(C 3,C 2,C 1,H 8) 0.00 -0.000022 0.10 0.10 39. D(C 7,C 2,C 1,H 8) -180.00 -0.000020 0.10 -179.90 40. D(C 4,C 3,C 2,C 7) -0.00 0.000001 -0.00 -0.00 41. D(H 9,C 3,C 2,C 1) 0.00 0.000003 -0.01 -0.01 42. D(H 9,C 3,C 2,C 7) -180.00 0.000001 -0.00 -180.00 43. D(C 4,C 3,C 2,C 1) 180.00 0.000003 -0.01 179.99 44. D(H 10,C 4,C 3,H 9) 0.00 -0.000001 0.00 0.00 45. D(H 10,C 4,C 3,C 2) -180.00 -0.000001 0.00 -179.99 46. D(C 5,C 4,C 3,H 9) -180.00 -0.000002 0.00 -179.99 47. D(C 5,C 4,C 3,C 2) 0.00 -0.000002 0.00 0.01 48. D(H 11,C 5,C 4,C 3) 180.00 0.000001 -0.00 180.00 49. D(C 6,C 5,C 4,H 10) 180.00 0.000000 -0.00 180.00 50. D(C 6,C 5,C 4,C 3) -0.00 0.000001 -0.00 -0.01 51. D(H 11,C 5,C 4,H 10) -0.00 0.000000 -0.00 -0.00 52. D(H 12,C 6,C 5,H 11) -0.00 -0.000001 0.00 0.00 53. D(H 12,C 6,C 5,C 4) -180.00 -0.000001 0.00 -180.00 54. D(C 7,C 6,C 5,H 11) 180.00 0.000000 0.00 180.00 55. D(C 7,C 6,C 5,C 4) -0.00 0.000000 0.00 -0.00 56. D(H 13,C 7,C 6,H 12) -0.00 -0.000001 0.00 -0.00 57. D(C 2,C 7,C 6,H 12) -180.00 0.000000 -0.00 -180.00 58. D(C 2,C 7,C 6,C 5) 0.00 -0.000001 0.00 0.01 59. D(H 13,C 7,C 2,C 3) -180.00 0.000001 -0.00 -180.00 60. D(H 13,C 7,C 2,C 1) 0.00 -0.000001 0.00 0.00 61. D(H 13,C 7,C 6,C 5) 180.00 -0.000001 0.00 180.00 62. D(C 6,C 7,C 2,C 3) -0.00 -0.000000 0.00 -0.00 63. D(C 6,C 7,C 2,C 1) 180.00 -0.000002 0.01 180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.911 %) Internal coordinates : 0.000 s ( 1.172 %) B/P matrices and projection : 0.001 s (42.448 %) Hessian update/contruction : 0.000 s (11.914 %) Making the step : 0.000 s (22.917 %) Converting the step to Cartesian: 0.000 s ( 2.539 %) Storing new data : 0.000 s ( 1.237 %) Checking convergence : 0.000 s ( 1.758 %) Final printing : 0.000 s (15.039 %) Total time : 0.002 s Time for energy+gradient : 4.000 s Time for complete geometry iter : 4.523 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 2.917368 1.249540 -0.497533 C 2.331749 0.186430 -0.389150 C 0.871179 0.063022 -0.145289 C 0.261410 -1.205835 -0.031226 C -1.118609 -1.302842 0.199175 C -1.900799 -0.143035 0.317443 C -1.296709 1.126688 0.204273 C 0.079867 1.223990 -0.025417 H 2.885893 -0.796259 -0.473202 H 0.874411 -2.118430 -0.123979 H -1.573874 -2.302054 0.284949 H -2.983199 -0.226724 0.498174 H -1.911207 2.035235 0.297273 H 0.562521 2.210273 -0.115492 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 5.513026 2.361288 -0.940201 1 C 6.0000 0 12.011 4.406367 0.352301 -0.735387 2 C 6.0000 0 12.011 1.646290 0.119095 -0.274557 3 C 6.0000 0 12.011 0.493994 -2.278697 -0.059009 4 C 6.0000 0 12.011 -2.113865 -2.462014 0.376386 5 C 6.0000 0 12.011 -3.591989 -0.270298 0.599881 6 C 6.0000 0 12.011 -2.450425 2.129133 0.386020 7 C 6.0000 0 12.011 0.150927 2.313006 -0.048031 8 H 1.0000 0 1.008 5.453547 -1.504712 -0.894223 9 H 1.0000 0 1.008 1.652398 -4.003253 -0.234285 10 H 1.0000 0 1.008 -2.974191 -4.350251 0.538476 11 H 1.0000 0 1.008 -5.637430 -0.428446 0.941412 12 H 1.0000 0 1.008 -3.611658 3.846037 0.561765 13 H 1.0000 0 1.008 1.063011 4.176810 -0.218249 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.218564180739 0.00000000 0.00000000 C 2 1 0 1.485921197568 124.01671225 0.00000000 C 3 2 1 1.412383259200 120.81249144 179.97748506 C 4 3 2 1.402479193005 120.01478386 179.99129857 C 5 4 3 1.403908678790 120.32647427 0.00000000 C 6 5 4 1.410649075915 119.88398936 0.00000000 C 7 6 5 1.398994628145 119.81146596 0.00000000 H 2 1 3 1.131290102489 121.05208150 179.86570248 H 4 3 2 1.103269471135 119.76525245 0.00000000 H 5 4 3 1.101384534718 118.83461405 180.00550012 H 6 5 4 1.100571671847 119.93167668 179.99650108 H 7 6 5 1.100778659879 119.80675013 180.00361705 H 8 7 6 1.101735754583 120.44766718 180.00362752 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.302752578204 0.00000000 0.00000000 C 2 1 0 2.807984119991 124.01671225 0.00000000 C 3 2 1 2.669017556023 120.81249144 179.97748506 C 4 3 2 2.650301583302 120.01478386 179.99129857 C 5 4 3 2.653002919947 120.32647427 0.00000000 C 6 5 4 2.665740424549 119.88398936 0.00000000 C 7 6 5 2.643716710021 119.81146596 0.00000000 H 2 1 3 2.137828471720 121.05208150 179.86570248 H 4 3 2 2.084877152362 119.76525245 0.00000000 H 5 4 3 2.081315138753 118.83461405 180.00550012 H 6 5 4 2.079779050543 119.93167668 179.99650108 H 7 6 5 2.080170201236 119.80675013 180.00361705 H 8 7 6 2.081978848111 120.44766718 180.00362752 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 14 Number of basis functions ... 142 Number of shells ... 66 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 458 # of shells in Aux-J ... 150 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 66 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 2211 Shell pairs after pre-screening ... 2098 Total number of primitive shell pairs ... 8123 Primitive shell pairs kept ... 5733 la=0 lb=0: 629 shell pairs la=1 lb=0: 757 shell pairs la=1 lb=1: 242 shell pairs la=2 lb=0: 269 shell pairs la=2 lb=1: 167 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 142 fit in memory :Max Core in MB = 4096.00 MB in use = 6.20 MB left = 4089.80 MB needed = 0.31 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.690161930414 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.186e-04 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 67612 Total number of batches ... 1062 Average number of points per batch ... 63 Average number of grid points per atom ... 4829 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 8.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -344.8982258380892176 0.00e+00 8.01e-04 4.24e-03 1.52e-02 0.700 0.1 2 -344.8985354966794716 -3.10e-04 7.08e-04 3.60e-03 1.15e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -344.8987595581688197 -2.24e-04 5.21e-04 2.76e-03 8.27e-03 0.700 0.1 4 -344.8989139628311591 -1.54e-04 1.25e-03 6.44e-03 5.83e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -344.8992775873311416 -3.64e-04 8.34e-05 8.23e-04 5.74e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -344.8992776640263287 -7.67e-08 1.73e-04 1.78e-03 2.45e-04 0.1 7 -344.8992720478553906 5.62e-06 1.41e-04 1.62e-03 7.71e-04 0.1 8 -344.8992784014657786 -6.35e-06 5.88e-05 5.18e-04 5.20e-05 0.1 9 -344.8992780797064484 3.22e-07 3.77e-05 2.92e-04 1.25e-04 0.1 10 -344.8992785109049350 -4.31e-07 1.47e-05 1.07e-04 2.07e-05 0.1 11 -344.8992784805689666 3.03e-08 1.04e-05 7.08e-05 4.53e-05 0.1 12 -344.8992785192492079 -3.87e-08 2.61e-06 2.72e-05 4.49e-06 0.0 13 -344.8992785190901600 1.59e-10 1.76e-06 1.73e-05 8.22e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -344.89927852058389 Eh -9385.18650 eV Components: Nuclear Repulsion : 318.69016193041426 Eh 8672.00018 eV Electronic Energy : -663.58944045099815 Eh -18057.18668 eV One Electron Energy: -1097.66992961290384 Eh -29869.11730 eV Two Electron Energy: 434.08048916190563 Eh 11811.93062 eV Virial components: Potential Energy : -686.27354006322980 Eh -18674.45242 eV Kinetic Energy : 341.37426154264597 Eh 9289.26591 eV Virial Ratio : 2.01032596002408 DFT components: N(Alpha) : 28.000014203959 electrons N(Beta) : 28.000014203959 electrons N(Total) : 56.000028407919 electrons E(X) : -46.355661833561 Eh E(C) : -1.857949629728 Eh E(XC) : -48.213611463290 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.5905e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7333e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7566e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.7432e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.2250e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3421e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013924507 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -344.913203027320 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : 0.000322251 0.000129257 -0.000054898 2 C : 0.000379213 0.000005976 -0.000063076 3 C : 0.000170010 0.000005225 -0.000028293 4 C : 0.000009754 -0.000296617 0.000001375 5 C : -0.000207222 -0.000267525 0.000037142 6 C : -0.000309032 -0.000023447 0.000051593 7 C : -0.000266611 0.000227446 0.000042021 8 C : -0.000038835 0.000246676 0.000004002 9 H : 0.000110697 -0.000001014 -0.000018433 10 H : 0.000031648 -0.000123198 -0.000004017 11 H : -0.000053144 -0.000098269 0.000009826 12 H : -0.000104619 -0.000007639 0.000017462 13 H : -0.000070022 0.000090347 0.000010727 14 H : 0.000025911 0.000112783 -0.000005432 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0009327515 RMS gradient ... 0.0001439267 MAX gradient ... 0.0003792127 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.002123798 -0.001182716 0.000279702 2 C : 0.001936367 -0.001051078 -0.000061818 3 C : 0.001724213 0.003548721 -0.000396912 4 C : -0.000851524 -0.002962527 0.000162240 5 C : -0.001648432 0.003574571 0.000244021 6 C : -0.002196156 -0.001768274 0.000380595 7 C : 0.000838789 0.003941982 -0.000174543 8 C : 0.002319066 -0.004533277 -0.000341782 9 H : 0.000515519 0.001178808 -0.000187366 10 H : -0.000108744 -0.000816366 0.000023972 11 H : 0.001599210 -0.001136283 -0.000254804 12 H : 0.000155294 -0.000153248 -0.000023124 13 H : -0.000481056 -0.000144577 0.000084466 14 H : -0.001678749 0.001504263 0.000265353 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000123989 0.0000196248 -0.0002660327 Norm of the Cartesian gradient ... 0.0106680498 RMS gradient ... 0.0016461158 MAX gradient ... 0.0045332772 ------- TIMINGS ------- Total SCF gradient time .... 0.455 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.018 sec ( 3.9%) RI-J Coulomb gradient .... 0.121 sec ( 26.6%) XC gradient .... 0.283 sec ( 62.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 63 Current Energy .... -344.913203027 Eh Current gradient norm .... 0.010668050 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999439470 Lowest eigenvalues of augmented Hessian: -0.000231813 0.014065238 0.014075449 0.024611545 0.029104592 Length of the computed step .... 0.033496310 The final length of the internal step .... 0.033496310 Converting the step to Cartesian space: Initial RMS(Int)= 0.0042201383 Transforming coordinates: Iter 0: RMS(Cart)= 0.0089007125 RMS(Int)= 1.7692884294 done Storing new coordinates .... done The predicted energy change is .... -0.000116036 Previously predicted energy change .... -0.001043028 Actually observed energy change .... -0.001204230 Ratio of predicted to observed change .... 1.154552256 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0012042305 0.0000050000 NO RMS gradient 0.0010540167 0.0001000000 NO MAX gradient 0.0032675319 0.0003000000 NO RMS step 0.0042201383 0.0020000000 NO MAX step 0.0131949385 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0031 Max(Angles) 0.76 Max(Dihed) 0.41 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.2186 -0.002074 -0.0003 1.2182 2. B(C 2,C 1) 1.4859 0.000230 -0.0000 1.4859 3. B(C 3,C 2) 1.4124 0.002477 -0.0013 1.4111 4. B(C 4,C 3) 1.4025 0.000621 0.0002 1.4027 5. B(C 5,C 4) 1.4039 -0.000072 0.0009 1.4048 6. B(C 6,C 5) 1.4106 0.001816 -0.0007 1.4100 7. B(C 7,C 2) 1.4101 -0.000286 0.0014 1.4115 8. B(C 7,C 6) 1.3990 0.000827 -0.0002 1.3988 9. B(H 8,C 1) 1.1313 -0.000762 0.0031 1.1344 10. B(H 9,C 3) 1.1033 0.000614 -0.0002 1.1031 11. B(H 10,C 4) 1.1014 0.000351 -0.0006 1.1007 12. B(H 11,C 5) 1.1006 -0.000145 0.0002 1.1008 13. B(H 12,C 6) 1.1008 0.000156 0.0000 1.1008 14. B(H 13,C 7) 1.1017 0.000589 -0.0005 1.1012 15. A(C 2,C 1,H 8) 114.93 0.002500 -0.56 114.37 16. A(O 0,C 1,C 2) 124.02 -0.002741 0.69 124.70 17. A(O 0,C 1,H 8) 121.05 0.000241 -0.12 120.93 18. A(C 1,C 2,C 7) 119.81 -0.000408 0.08 119.89 19. A(C 1,C 2,C 3) 120.81 0.001848 -0.37 120.45 20. A(C 3,C 2,C 7) 119.37 -0.001441 0.29 119.66 21. A(C 2,C 3,H 9) 119.77 0.000847 -0.18 119.58 22. A(C 2,C 3,C 4) 120.01 -0.000555 0.15 120.16 23. A(C 4,C 3,H 9) 120.22 -0.000292 0.03 120.25 24. A(C 5,C 4,H 10) 120.84 0.001110 -0.27 120.57 25. A(C 3,C 4,H 10) 118.83 -0.002953 0.69 119.53 26. A(C 3,C 4,C 5) 120.33 0.001843 -0.43 119.90 27. A(C 4,C 5,C 6) 119.88 -0.001238 0.27 120.16 28. A(C 6,C 5,H 11) 120.18 0.000796 -0.16 120.02 29. A(C 4,C 5,H 11) 119.93 0.000442 -0.11 119.82 30. A(C 7,C 6,H 12) 120.38 0.000796 -0.22 120.16 31. A(C 5,C 6,H 12) 119.81 -0.000223 0.06 119.87 32. A(C 5,C 6,C 7) 119.81 -0.000572 0.16 119.97 33. A(C 6,C 7,H 13) 120.45 -0.003268 0.76 121.20 34. A(C 2,C 7,H 13) 118.96 0.001304 -0.32 118.65 35. A(C 2,C 7,C 6) 120.59 0.001963 -0.44 120.15 36. D(C 3,C 2,C 1,O 0) 179.98 -0.000079 0.38 180.36 37. D(C 7,C 2,C 1,O 0) -0.03 -0.000083 0.39 0.36 38. D(C 3,C 2,C 1,H 8) 0.10 0.000088 -0.41 -0.31 39. D(C 7,C 2,C 1,H 8) -179.90 0.000085 -0.40 -180.30 40. D(C 4,C 3,C 2,C 7) -0.00 -0.000003 0.01 0.00 41. D(H 9,C 3,C 2,C 1) -0.01 -0.000002 0.01 -0.00 42. D(H 9,C 3,C 2,C 7) 180.00 0.000001 -0.00 180.00 43. D(C 4,C 3,C 2,C 1) 179.99 -0.000007 0.02 180.01 44. D(H 10,C 4,C 3,H 9) 0.00 -0.000001 0.00 0.01 45. D(H 10,C 4,C 3,C 2) -179.99 0.000003 -0.01 -180.00 46. D(C 5,C 4,C 3,H 9) -179.99 -0.000001 0.00 -179.99 47. D(C 5,C 4,C 3,C 2) 0.01 0.000003 -0.01 0.00 48. D(H 11,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00 49. D(C 6,C 5,C 4,H 10) 180.00 -0.000001 0.00 180.00 50. D(C 6,C 5,C 4,C 3) -0.01 -0.000001 0.00 -0.00 51. D(H 11,C 5,C 4,H 10) -0.00 -0.000000 0.00 -0.00 52. D(H 12,C 6,C 5,H 11) 0.00 -0.000000 0.00 0.00 53. D(H 12,C 6,C 5,C 4) -180.00 0.000001 -0.00 -180.00 54. D(C 7,C 6,C 5,H 11) 180.00 -0.000001 0.00 180.00 55. D(C 7,C 6,C 5,C 4) -0.00 -0.000000 0.00 0.00 56. D(H 13,C 7,C 6,H 12) -0.00 0.000001 -0.00 -0.00 57. D(C 2,C 7,C 6,H 12) -180.00 -0.000001 0.00 -180.00 58. D(C 2,C 7,C 6,C 5) 0.01 0.000000 -0.00 0.00 59. D(H 13,C 7,C 2,C 3) 180.00 0.000000 -0.00 180.00 60. D(H 13,C 7,C 2,C 1) 0.00 0.000004 -0.01 -0.01 61. D(H 13,C 7,C 6,C 5) -180.00 0.000002 -0.00 -180.00 62. D(C 6,C 7,C 2,C 3) -0.00 0.000002 -0.00 -0.01 63. D(C 6,C 7,C 2,C 1) -180.00 0.000005 -0.01 -180.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.458 %) Internal coordinates : 0.000 s ( 1.319 %) B/P matrices and projection : 0.000 s (32.778 %) Hessian update/contruction : 0.000 s (15.000 %) Making the step : 0.000 s (25.486 %) Converting the step to Cartesian: 0.000 s ( 3.264 %) Storing new data : 0.000 s ( 1.806 %) Checking convergence : 0.000 s ( 2.222 %) Final printing : 0.000 s (16.597 %) Total time : 0.001 s Time for energy+gradient : 4.299 s Time for complete geometry iter : 4.826 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 2.929802 1.241954 -0.496585 C 2.328029 0.187940 -0.391730 C 0.867407 0.068511 -0.146390 C 0.262937 -1.201488 -0.032583 C -1.116466 -1.307289 0.198901 C -1.897761 -0.145825 0.317635 C -1.298615 1.125511 0.204737 C 0.076911 1.231686 -0.026035 H 2.872611 -0.804314 -0.467163 H 0.881902 -2.109676 -0.126919 H -1.577165 -2.303199 0.285907 H -2.980150 -0.230444 0.499245 H -1.915317 2.032506 0.298592 H 0.565877 2.214126 -0.117612 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 5.536523 2.346952 -0.938410 1 C 6.0000 0 12.011 4.399337 0.355155 -0.740262 2 C 6.0000 0 12.011 1.639162 0.129467 -0.276637 3 C 6.0000 0 12.011 0.496879 -2.270484 -0.061573 4 C 6.0000 0 12.011 -2.109815 -2.470418 0.375868 5 C 6.0000 0 12.011 -3.586248 -0.275569 0.600243 6 C 6.0000 0 12.011 -2.454026 2.126907 0.386897 7 C 6.0000 0 12.011 0.145341 2.327550 -0.049200 8 H 1.0000 0 1.008 5.428447 -1.519933 -0.882810 9 H 1.0000 0 1.008 1.666554 -3.986711 -0.239842 10 H 1.0000 0 1.008 -2.980411 -4.352415 0.540286 11 H 1.0000 0 1.008 -5.631668 -0.435476 0.943436 12 H 1.0000 0 1.008 -3.619424 3.840880 0.564257 13 H 1.0000 0 1.008 1.069353 4.184092 -0.222255 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.218224464387 0.00000000 0.00000000 C 2 1 0 1.485890275409 124.70339418 0.00000000 C 3 2 1 1.411110999809 120.44655960 180.35710669 C 4 3 2 1.402687189049 120.16209273 180.00668176 C 5 4 3 1.404819735612 119.90136006 0.00000000 C 6 5 4 1.409970089670 120.15774098 0.00000000 C 7 6 5 1.398785459113 119.96837588 0.00000000 H 2 1 3 1.134384061886 120.92630761 180.70520568 H 4 3 2 1.103097026226 119.58516252 0.00000000 H 5 4 3 1.100749910417 119.52952336 179.99913305 H 6 5 4 1.100776774420 119.81831223 179.99724301 H 7 6 5 1.100804751159 119.87022057 180.00206676 H 8 7 6 1.101209433003 121.20364359 180.00015154 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.302110607335 0.00000000 0.00000000 C 2 1 0 2.807925685580 124.70339418 0.00000000 C 3 2 1 2.666613334203 120.44655960 180.35710669 C 4 3 2 2.650694638862 120.16209273 180.00668176 C 5 4 3 2.654724567835 119.90136006 0.00000000 C 6 5 4 2.664457326497 120.15774098 0.00000000 C 7 6 5 2.643321437834 119.96837588 0.00000000 H 2 1 3 2.143675207650 120.92630761 180.70520568 H 4 3 2 2.084551278711 119.58516252 0.00000000 H 5 4 3 2.080115872626 119.52952336 179.99913305 H 6 5 4 2.080166638235 119.81831223 179.99724301 H 7 6 5 2.080219506610 119.87022057 180.00206676 H 8 7 6 2.080984244467 121.20364359 180.00015154 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 14 Number of basis functions ... 142 Number of shells ... 66 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 458 # of shells in Aux-J ... 150 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 66 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 2211 Shell pairs after pre-screening ... 2098 Total number of primitive shell pairs ... 8123 Primitive shell pairs kept ... 5734 la=0 lb=0: 629 shell pairs la=1 lb=0: 757 shell pairs la=1 lb=1: 242 shell pairs la=2 lb=0: 269 shell pairs la=2 lb=1: 167 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 142 fit in memory :Max Core in MB = 4096.00 MB in use = 6.20 MB left = 4089.80 MB needed = 0.31 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.609054992098 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.192e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 67611 Total number of batches ... 1063 Average number of points per batch ... 63 Average number of grid points per atom ... 4829 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 8.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -344.8992540440752350 0.00e+00 2.64e-04 1.63e-03 6.88e-03 0.700 0.1 2 -344.8993049681016032 -5.09e-05 2.37e-04 1.46e-03 5.24e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -344.8993426854440827 -3.77e-05 1.76e-04 1.05e-03 3.76e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -344.8993690595429484 -2.64e-05 4.22e-04 2.52e-03 2.65e-03 0.1 *** Restarting incremental Fock matrix formation *** 5 -344.8994306274902897 -6.16e-05 3.76e-05 2.86e-04 3.75e-05 0.1 6 -344.8994305440194807 8.35e-08 2.48e-05 3.00e-04 1.09e-04 0.1 7 -344.8994306649273653 -1.21e-07 1.60e-05 8.12e-05 2.70e-05 0.1 8 -344.8994306579923546 6.94e-09 8.22e-06 4.73e-05 2.90e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -344.89943067584778 Eh -9385.19064 eV Components: Nuclear Repulsion : 318.60905499209792 Eh 8669.79315 eV Electronic Energy : -663.50848566794571 Eh -18054.98379 eV One Electron Energy: -1097.49746243690606 Eh -29864.42423 eV Two Electron Energy: 433.98897676896030 Eh 11809.44044 eV Virial components: Potential Energy : -686.27059301659710 Eh -18674.37222 eV Kinetic Energy : 341.37116234074927 Eh 9289.18158 eV Virial Ratio : 2.01033557817510 DFT components: N(Alpha) : 28.000018373168 electrons N(Beta) : 28.000018373168 electrons N(Total) : 56.000036746336 electrons E(X) : -46.354870650488 Eh E(C) : -1.857895208396 Eh E(XC) : -48.212765858885 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.9350e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.7310e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.2234e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6533e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.8953e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.6404e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013923986 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -344.913354661618 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : 0.000323686 0.000127686 -0.000054607 2 C : 0.000378886 0.000005763 -0.000063438 3 C : 0.000168515 0.000005986 -0.000028326 4 C : 0.000010509 -0.000295424 0.000001003 5 C : -0.000207406 -0.000268844 0.000037296 6 C : -0.000308442 -0.000024267 0.000051730 7 C : -0.000265918 0.000227069 0.000042026 8 C : -0.000040388 0.000249031 0.000004007 9 H : 0.000110773 -0.000001248 -0.000018311 10 H : 0.000032109 -0.000122823 -0.000004178 11 H : -0.000053205 -0.000098218 0.000009880 12 H : -0.000104602 -0.000007895 0.000017553 13 H : -0.000070093 0.000090212 0.000010795 14 H : 0.000025577 0.000112973 -0.000005430 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0009329119 RMS gradient ... 0.0001439514 MAX gradient ... 0.0003788856 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.000664553 -0.001730793 0.000594290 2 C : 0.000074849 0.001946424 -0.001327883 3 C : 0.001115493 0.001095245 0.000188964 4 C : -0.000221460 -0.001368617 0.000082259 5 C : -0.001501608 0.000737628 0.000207105 6 C : -0.001439489 -0.000853572 0.000254080 7 C : 0.000457076 0.002086388 -0.000117526 8 C : 0.001439974 -0.001303592 -0.000204237 9 H : 0.000973891 -0.000110719 0.000272210 10 H : -0.000173788 -0.000614692 0.000041479 11 H : 0.000909604 -0.000538324 -0.000152030 12 H : 0.000090885 -0.000188926 -0.000007691 13 H : -0.000119460 0.000026444 0.000018825 14 H : -0.000941415 0.000817107 0.000150156 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000301161 0.0000063970 -0.0002484439 Norm of the Cartesian gradient ... 0.0056634371 RMS gradient ... 0.0008738873 MAX gradient ... 0.0020863878 ------- TIMINGS ------- Total SCF gradient time .... 0.519 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.018 sec ( 3.5%) RI-J Coulomb gradient .... 0.123 sec ( 23.8%) XC gradient .... 0.322 sec ( 62.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 63 Current Energy .... -344.913354662 Eh Current gradient norm .... 0.005663437 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996403531 Lowest eigenvalues of augmented Hessian: -0.000188191 0.014063234 0.016082442 0.024613780 0.029104592 Length of the computed step .... 0.085040749 The final length of the internal step .... 0.085040749 Converting the step to Cartesian space: Initial RMS(Int)= 0.0107141273 Transforming coordinates: Iter 0: RMS(Cart)= 0.0148362646 RMS(Int)= 2.0906051906 done Storing new coordinates .... done The predicted energy change is .... -0.000094776 Previously predicted energy change .... -0.000116036 Actually observed energy change .... -0.000151634 Ratio of predicted to observed change .... 1.306781386 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001516343 0.0000050000 NO RMS gradient 0.0006136783 0.0001000000 NO MAX gradient 0.0019421044 0.0003000000 NO RMS step 0.0107141273 0.0020000000 NO MAX step 0.0405711541 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0027 Max(Angles) 0.92 Max(Dihed) 2.32 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.2182 -0.001874 0.0008 1.2190 2. B(C 2,C 1) 1.4859 0.000462 -0.0007 1.4852 3. B(C 3,C 2) 1.4111 0.001942 -0.0027 1.4084 4. B(C 4,C 3) 1.4027 0.000830 -0.0005 1.4022 5. B(C 5,C 4) 1.4048 0.000359 0.0005 1.4053 6. B(C 6,C 5) 1.4100 0.001640 -0.0020 1.4080 7. B(C 7,C 2) 1.4115 0.000412 0.0009 1.4124 8. B(C 7,C 6) 1.3988 0.000683 -0.0007 1.3981 9. B(H 8,C 1) 1.1344 0.000543 0.0017 1.1361 10. B(H 9,C 3) 1.1031 0.000406 -0.0005 1.1026 11. B(H 10,C 4) 1.1007 0.000095 -0.0006 1.1001 12. B(H 11,C 5) 1.1008 -0.000076 0.0003 1.1011 13. B(H 12,C 6) 1.1008 0.000090 -0.0000 1.1008 14. B(H 13,C 7) 1.1012 0.000298 -0.0007 1.1005 15. A(C 2,C 1,H 8) 114.37 0.000903 -0.63 113.74 16. A(O 0,C 1,C 2) 124.70 -0.000212 0.59 125.29 17. A(O 0,C 1,H 8) 120.93 -0.000700 0.04 120.96 18. A(C 1,C 2,C 7) 119.89 -0.000329 0.12 120.02 19. A(C 1,C 2,C 3) 120.45 0.001026 -0.47 119.98 20. A(C 3,C 2,C 7) 119.66 -0.000697 0.35 120.01 21. A(C 2,C 3,H 9) 119.59 0.000497 -0.24 119.34 22. A(C 2,C 3,C 4) 120.16 0.000031 0.11 120.27 23. A(C 4,C 3,H 9) 120.25 -0.000528 0.13 120.39 24. A(C 5,C 4,H 10) 120.57 0.000851 -0.40 120.17 25. A(C 3,C 4,H 10) 119.53 -0.001372 0.83 120.36 26. A(C 3,C 4,C 5) 119.90 0.000521 -0.43 119.47 27. A(C 4,C 5,C 6) 120.16 -0.000524 0.32 120.47 28. A(C 6,C 5,H 11) 120.02 0.000471 -0.22 119.81 29. A(C 4,C 5,H 11) 119.82 0.000054 -0.10 119.72 30. A(C 7,C 6,H 12) 120.16 0.000080 -0.19 119.97 31. A(C 5,C 6,H 12) 119.87 -0.000106 0.07 119.94 32. A(C 5,C 6,C 7) 119.97 0.000027 0.12 120.09 33. A(C 6,C 7,H 13) 121.20 -0.001595 0.92 122.13 34. A(C 2,C 7,H 13) 118.65 0.000951 -0.46 118.19 35. A(C 2,C 7,C 6) 120.15 0.000643 -0.46 119.68 36. D(C 3,C 2,C 1,O 0) -179.64 0.000432 -2.28 -181.92 37. D(C 7,C 2,C 1,O 0) 0.36 0.000447 -2.32 -1.96 38. D(C 3,C 2,C 1,H 8) -0.31 -0.000422 2.17 1.86 39. D(C 7,C 2,C 1,H 8) 179.70 -0.000407 2.12 181.82 40. D(C 4,C 3,C 2,C 7) 0.00 0.000013 -0.03 -0.03 41. D(H 9,C 3,C 2,C 1) -0.00 0.000018 -0.05 -0.05 42. D(H 9,C 3,C 2,C 7) 180.00 0.000003 -0.01 179.99 43. D(C 4,C 3,C 2,C 1) -179.99 0.000028 -0.07 -180.07 44. D(H 10,C 4,C 3,H 9) 0.01 0.000004 -0.01 -0.00 45. D(H 10,C 4,C 3,C 2) 180.00 -0.000007 0.01 180.01 46. D(C 5,C 4,C 3,H 9) -179.99 0.000000 0.00 -179.99 47. D(C 5,C 4,C 3,C 2) 0.00 -0.000010 0.02 0.02 48. D(H 11,C 5,C 4,C 3) 180.00 0.000004 -0.01 179.99 49. D(C 6,C 5,C 4,H 10) 180.00 0.000001 -0.00 180.00 50. D(C 6,C 5,C 4,C 3) -0.00 0.000005 -0.01 -0.01 51. D(H 11,C 5,C 4,H 10) -0.00 0.000001 -0.00 -0.00 52. D(H 12,C 6,C 5,H 11) 0.00 -0.000003 0.01 0.01 53. D(H 12,C 6,C 5,C 4) -180.00 -0.000004 0.01 -179.99 54. D(C 7,C 6,C 5,H 11) 180.00 -0.000002 0.01 180.01 55. D(C 7,C 6,C 5,C 4) -0.00 -0.000003 0.01 0.01 56. D(H 13,C 7,C 6,H 12) -0.00 -0.000006 0.02 0.01 57. D(C 2,C 7,C 6,H 12) -180.00 0.000007 -0.02 -180.02 58. D(C 2,C 7,C 6,C 5) 0.00 0.000006 -0.02 -0.01 59. D(H 13,C 7,C 2,C 3) 180.00 0.000002 -0.01 179.99 60. D(H 13,C 7,C 2,C 1) -0.01 -0.000013 0.03 0.03 61. D(H 13,C 7,C 6,C 5) -180.00 -0.000007 0.02 -179.98 62. D(C 6,C 7,C 2,C 3) -0.01 -0.000011 0.03 0.02 63. D(C 6,C 7,C 2,C 1) 179.99 -0.000026 0.07 180.06 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.535 %) Internal coordinates : 0.000 s ( 1.256 %) B/P matrices and projection : 0.001 s (35.380 %) Hessian update/contruction : 0.000 s (13.817 %) Making the step : 0.000 s (24.564 %) Converting the step to Cartesian: 0.000 s ( 3.699 %) Storing new data : 0.000 s ( 1.814 %) Checking convergence : 0.000 s ( 1.954 %) Final printing : 0.000 s (15.911 %) Total time : 0.001 s Time for energy+gradient : 3.753 s Time for complete geometry iter : 4.314 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 2.936398 1.233988 -0.516403 C 2.326273 0.188392 -0.373570 C 0.864558 0.074243 -0.136483 C 0.266503 -1.196206 -0.027195 C -1.112664 -1.311215 0.197980 C -1.893653 -0.148591 0.313269 C -1.300486 1.123748 0.204564 C 0.074627 1.239245 -0.019821 H 2.850969 -0.813366 -0.482385 H 0.893545 -2.098331 -0.120216 H -1.581309 -2.302847 0.283790 H -2.977090 -0.234055 0.489888 H -1.920508 2.028645 0.296480 H 0.572840 2.216348 -0.109901 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 5.548987 2.331900 -0.975860 1 C 6.0000 0 12.011 4.396019 0.356009 -0.705945 2 C 6.0000 0 12.011 1.633778 0.140299 -0.257916 3 C 6.0000 0 12.011 0.503617 -2.260502 -0.051391 4 C 6.0000 0 12.011 -2.102630 -2.477838 0.374129 5 C 6.0000 0 12.011 -3.578486 -0.280796 0.591993 6 C 6.0000 0 12.011 -2.457562 2.123576 0.386571 7 C 6.0000 0 12.011 0.141024 2.341834 -0.037456 8 H 1.0000 0 1.008 5.387550 -1.537039 -0.911575 9 H 1.0000 0 1.008 1.688556 -3.965270 -0.227176 10 H 1.0000 0 1.008 -2.988242 -4.351750 0.536285 11 H 1.0000 0 1.008 -5.625884 -0.442299 0.925754 12 H 1.0000 0 1.008 -3.629234 3.833583 0.560267 13 H 1.0000 0 1.008 1.082511 4.188291 -0.207683 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.218985567334 0.00000000 0.00000000 C 2 1 0 1.485210830597 125.25590433 0.00000000 C 3 2 1 1.408422939305 119.97515738 178.07599200 C 4 3 2 1.402152378574 120.27269412 179.93437322 C 5 4 3 1.405322569917 119.46835689 0.02358885 C 6 5 4 1.408016194569 120.47270073 0.00000000 C 7 6 5 1.398078131748 120.09270368 0.00000000 H 2 1 3 1.136073846648 120.92801040 175.96190514 H 4 3 2 1.102571798063 119.34127939 359.94912439 H 5 4 3 1.100147859115 120.36186478 180.01232255 H 6 5 4 1.101059910338 119.72160209 179.98674562 H 7 6 5 1.100779009296 119.94066836 180.01254704 H 8 7 6 1.100482494036 122.12534137 180.02006294 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.303548883464 0.00000000 0.00000000 C 2 1 0 2.806641720961 125.25590433 0.00000000 C 3 2 1 2.661533636019 119.97515738 178.07599200 C 4 3 2 2.649683993532 120.27269412 179.93437322 C 5 4 3 2.655674786962 119.46835689 0.02358885 C 6 5 4 2.660764999862 120.47270073 0.00000000 C 7 6 5 2.641984782828 120.09270368 0.00000000 H 2 1 3 2.146868438076 120.92801040 175.96190514 H 4 3 2 2.083558741324 119.34127939 359.94912439 H 5 4 3 2.078978160547 120.36186478 180.01232255 H 6 5 4 2.080701687578 119.72160209 179.98674562 H 7 6 5 2.080170861539 119.94066836 180.01254704 H 8 7 6 2.079610528903 122.12534137 180.02006294 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 14 Number of basis functions ... 142 Number of shells ... 66 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 458 # of shells in Aux-J ... 150 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 66 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 2211 Shell pairs after pre-screening ... 2098 Total number of primitive shell pairs ... 8123 Primitive shell pairs kept ... 5736 la=0 lb=0: 629 shell pairs la=1 lb=0: 757 shell pairs la=1 lb=1: 242 shell pairs la=2 lb=0: 269 shell pairs la=2 lb=1: 167 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 142 fit in memory :Max Core in MB = 4096.00 MB in use = 6.20 MB left = 4089.80 MB needed = 0.31 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.684344726542 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.181e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 67606 Total number of batches ... 1062 Average number of points per batch ... 63 Average number of grid points per atom ... 4829 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 8.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -344.8984744207731410 0.00e+00 4.50e-04 4.02e-03 1.44e-02 0.700 0.1 2 -344.8987052847131736 -2.31e-04 4.18e-04 3.62e-03 1.11e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -344.8988823997979125 -1.77e-04 3.19e-04 2.63e-03 7.95e-03 0.700 0.1 4 -344.8990075783092379 -1.25e-04 7.80e-04 6.22e-03 5.64e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -344.8992997368687838 -2.92e-04 3.74e-05 2.17e-04 1.46e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -344.8993001057167476 -3.69e-07 6.93e-05 3.93e-04 1.07e-04 0.1 7 -344.8993000536909221 5.20e-08 4.84e-05 5.16e-04 1.80e-04 0.1 8 -344.8993002467681208 -1.93e-07 4.33e-05 2.34e-04 6.57e-05 0.1 9 -344.8993003245442424 -7.78e-08 1.51e-05 1.00e-04 3.04e-05 0.1 10 -344.8993003385251086 -1.40e-08 1.38e-05 7.45e-05 2.75e-05 0.1 11 -344.8993003556116719 -1.71e-08 5.96e-06 4.22e-05 9.90e-06 0.1 12 -344.8993003552740220 3.38e-10 3.93e-06 2.35e-05 9.48e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -344.89930035806606 Eh -9385.18710 eV Components: Nuclear Repulsion : 318.68434472654235 Eh 8671.84189 eV Electronic Energy : -663.58364508460841 Eh -18057.02898 eV One Electron Energy: -1097.63617313840314 Eh -29868.19874 eV Two Electron Energy: 434.05252805379467 Eh 11811.16976 eV Virial components: Potential Energy : -686.27881186418267 Eh -18674.59587 eV Kinetic Energy : 341.37951150611656 Eh 9289.40877 eV Virial Ratio : 2.01031048652106 DFT components: N(Alpha) : 28.000022450877 electrons N(Beta) : 28.000022450877 electrons N(Total) : 56.000044901754 electrons E(X) : -46.356660956782 Eh E(C) : -1.858065389649 Eh E(XC) : -48.214726346431 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.3765e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3482e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.9269e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4596e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.4763e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.9732e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013931359 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -344.913231717131 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : 0.000324645 0.000126517 -0.000057912 2 C : 0.000379085 0.000005370 -0.000061065 3 C : 0.000166888 0.000006711 -0.000026499 4 C : 0.000011801 -0.000293914 0.000002133 5 C : -0.000207845 -0.000270031 0.000036733 6 C : -0.000308033 -0.000025096 0.000050402 7 C : -0.000265613 0.000226489 0.000041401 8 C : -0.000041772 0.000251185 0.000005585 9 H : 0.000110857 -0.000001657 -0.000019022 10 H : 0.000032829 -0.000122371 -0.000003856 11 H : -0.000053434 -0.000098221 0.000009642 12 H : -0.000104710 -0.000008153 0.000017051 13 H : -0.000070317 0.000090065 0.000010542 14 H : 0.000025618 0.000113107 -0.000005134 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0009330479 RMS gradient ... 0.0001439724 MAX gradient ... 0.0003790852 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000451651 -0.000880844 -0.002729137 2 C : -0.000167157 0.002818173 0.007442506 3 C : -0.000491719 -0.001735480 -0.002111110 4 C : 0.000513889 0.000958435 -0.000264911 5 C : -0.000634376 -0.001635037 0.000319423 6 C : 0.000122108 0.000530728 -0.000060097 7 C : 0.000003209 -0.000695289 0.000134240 8 C : 0.000127748 0.001687047 -0.000172988 9 H : 0.000124954 -0.000971128 -0.002533522 10 H : -0.000255405 -0.000124262 -0.000019539 11 H : 0.000037195 0.000152155 0.000009159 12 H : -0.000021734 -0.000128214 -0.000021909 13 H : 0.000248622 0.000147879 -0.000019805 14 H : -0.000058986 -0.000124164 0.000027690 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000510090 0.0000092035 -0.0001938622 Norm of the Cartesian gradient ... 0.0097585031 RMS gradient ... 0.0015057697 MAX gradient ... 0.0074425059 ------- TIMINGS ------- Total SCF gradient time .... 0.465 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.017 sec ( 3.6%) RI-J Coulomb gradient .... 0.123 sec ( 26.3%) XC gradient .... 0.284 sec ( 61.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 63 Current Energy .... -344.913231717 Eh Current gradient norm .... 0.009758503 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.997588924 Lowest eigenvalues of augmented Hessian: -0.000363668 0.014063317 0.024597765 0.029104580 0.029119494 Length of the computed step .... 0.069567586 The final length of the internal step .... 0.069567586 Converting the step to Cartesian space: Initial RMS(Int)= 0.0087646920 Transforming coordinates: Iter 0: RMS(Cart)= 0.0100369058 RMS(Int)= 2.0910262460 done Storing new coordinates .... done The predicted energy change is .... -0.000182714 Previously predicted energy change .... -0.000094776 Actually observed energy change .... 0.000122944 Ratio of predicted to observed change .... 1.297209141 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0001229445 0.0000050000 NO RMS gradient 0.0007286471 0.0001000000 NO MAX gradient 0.0025196477 0.0003000000 NO RMS step 0.0087646920 0.0020000000 NO MAX step 0.0354033706 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0018 Max(Angles) 0.28 Max(Dihed) 2.03 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.2190 -0.000207 0.0005 1.2195 2. B(C 2,C 1) 1.4852 0.000129 -0.0003 1.4849 3. B(C 3,C 2) 1.4084 0.000024 -0.0002 1.4083 4. B(C 4,C 3) 1.4022 0.000400 -0.0004 1.4017 5. B(C 5,C 4) 1.4053 0.000355 -0.0005 1.4048 6. B(C 6,C 5) 1.4080 0.000300 -0.0003 1.4077 7. B(C 7,C 2) 1.4124 0.000569 -0.0007 1.4117 8. B(C 7,C 6) 1.3981 0.000033 -0.0001 1.3979 9. B(H 8,C 1) 1.1361 0.001154 -0.0018 1.1343 10. B(H 9,C 3) 1.1026 -0.000041 -0.0001 1.1025 11. B(H 10,C 4) 1.1001 -0.000152 0.0002 1.1004 12. B(H 11,C 5) 1.1011 0.000028 -0.0000 1.1010 13. B(H 12,C 6) 1.1008 -0.000021 -0.0000 1.1008 14. B(H 13,C 7) 1.1005 -0.000140 0.0001 1.1006 15. A(C 2,C 1,H 8) 113.71 -0.000982 0.18 113.89 16. A(O 0,C 1,C 2) 125.26 0.001667 -0.28 124.98 17. A(O 0,C 1,H 8) 120.93 -0.000961 0.13 121.06 18. A(C 1,C 2,C 7) 120.02 -0.000107 -0.00 120.01 19. A(C 1,C 2,C 3) 119.98 -0.000143 0.07 120.04 20. A(C 3,C 2,C 7) 120.01 0.000250 -0.07 119.94 21. A(C 2,C 3,H 9) 119.34 0.000042 0.02 119.36 22. A(C 2,C 3,C 4) 120.27 0.000482 -0.07 120.20 23. A(C 4,C 3,H 9) 120.39 -0.000524 0.05 120.44 24. A(C 5,C 4,H 10) 120.17 0.000348 0.01 120.18 25. A(C 3,C 4,H 10) 120.36 0.000412 -0.15 120.21 26. A(C 3,C 4,C 5) 119.47 -0.000760 0.14 119.61 27. A(C 4,C 5,C 6) 120.47 0.000253 -0.07 120.40 28. A(C 6,C 5,H 11) 119.81 0.000009 0.02 119.83 29. A(C 4,C 5,H 11) 119.72 -0.000262 0.05 119.77 30. A(C 7,C 6,H 12) 119.97 -0.000540 0.09 120.06 31. A(C 5,C 6,H 12) 119.94 0.000052 -0.02 119.92 32. A(C 5,C 6,C 7) 120.09 0.000488 -0.07 120.02 33. A(C 6,C 7,H 13) 122.13 0.000355 -0.16 121.97 34. A(C 2,C 7,H 13) 118.19 0.000358 0.02 118.21 35. A(C 2,C 7,C 6) 119.68 -0.000713 0.14 119.82 36. D(C 3,C 2,C 1,O 0) 178.08 -0.002432 1.99 180.06 37. D(C 7,C 2,C 1,O 0) -1.96 -0.002520 2.03 0.07 38. D(C 3,C 2,C 1,H 8) 1.86 0.002430 -1.96 -0.10 39. D(C 7,C 2,C 1,H 8) -178.18 0.002342 -1.92 -180.10 40. D(C 4,C 3,C 2,C 7) -0.03 -0.000080 0.03 0.00 41. D(H 9,C 3,C 2,C 1) -0.05 -0.000106 0.05 -0.00 42. D(H 9,C 3,C 2,C 7) 179.99 -0.000018 0.01 179.99 43. D(C 4,C 3,C 2,C 1) 179.93 -0.000168 0.07 180.00 44. D(H 10,C 4,C 3,H 9) -0.00 -0.000020 0.01 0.00 45. D(H 10,C 4,C 3,C 2) -179.99 0.000043 -0.02 -180.00 46. D(C 5,C 4,C 3,H 9) -179.99 0.000000 -0.00 -179.99 47. D(C 5,C 4,C 3,C 2) 0.02 0.000062 -0.02 0.00 48. D(H 11,C 5,C 4,C 3) 179.99 -0.000023 0.01 180.00 49. D(C 6,C 5,C 4,H 10) 180.00 -0.000009 0.00 180.00 50. D(C 6,C 5,C 4,C 3) -0.01 -0.000029 0.01 -0.00 51. D(H 11,C 5,C 4,H 10) -0.00 -0.000003 0.00 -0.00 52. D(H 12,C 6,C 5,H 11) 0.01 0.000015 -0.01 0.01 53. D(H 12,C 6,C 5,C 4) -179.99 0.000020 -0.01 -180.00 54. D(C 7,C 6,C 5,H 11) -179.99 0.000007 -0.00 -180.00 55. D(C 7,C 6,C 5,C 4) 0.01 0.000013 -0.01 0.00 56. D(H 13,C 7,C 6,H 12) 0.02 0.000040 -0.02 -0.00 57. D(C 2,C 7,C 6,H 12) 179.99 -0.000037 0.01 180.00 58. D(C 2,C 7,C 6,C 5) -0.01 -0.000030 0.01 0.00 59. D(H 13,C 7,C 2,C 3) 179.99 -0.000011 0.01 180.00 60. D(H 13,C 7,C 2,C 1) 0.03 0.000077 -0.03 -0.00 61. D(H 13,C 7,C 6,C 5) -179.98 0.000047 -0.02 -180.00 62. D(C 6,C 7,C 2,C 3) 0.02 0.000063 -0.02 -0.00 63. D(C 6,C 7,C 2,C 1) -179.94 0.000151 -0.06 -180.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.272 %) Internal coordinates : 0.000 s ( 1.205 %) B/P matrices and projection : 0.000 s (32.530 %) Hessian update/contruction : 0.000 s (11.446 %) Making the step : 0.000 s (30.723 %) Converting the step to Cartesian: 0.000 s ( 3.012 %) Storing new data : 0.000 s ( 1.539 %) Checking convergence : 0.000 s ( 1.874 %) Final printing : 0.000 s (16.399 %) Total time : 0.001 s Time for energy+gradient : 4.265 s Time for complete geometry iter : 4.843 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 2.934438 1.236993 -0.500096 C 2.324071 0.187104 -0.389047 C 0.863857 0.072438 -0.144708 C 0.265430 -1.197380 -0.032372 C -1.112664 -1.309536 0.198163 C -1.893431 -0.147640 0.316494 C -1.299932 1.123923 0.205008 C 0.074371 1.236579 -0.024896 H 2.857075 -0.811173 -0.466037 H 0.891038 -2.100170 -0.127612 H -1.580417 -2.301683 0.285910 H -2.976135 -0.232661 0.497516 H -1.919212 2.029077 0.299087 H 0.571515 2.214127 -0.117412 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 5.545284 2.337578 -0.945044 1 C 6.0000 0 12.011 4.391857 0.353576 -0.735193 2 C 6.0000 0 12.011 1.632453 0.136889 -0.273459 3 C 6.0000 0 12.011 0.501590 -2.262721 -0.061174 4 C 6.0000 0 12.011 -2.102630 -2.474664 0.374473 5 C 6.0000 0 12.011 -3.578066 -0.279000 0.598088 6 C 6.0000 0 12.011 -2.456516 2.123907 0.387409 7 C 6.0000 0 12.011 0.140540 2.336797 -0.047047 8 H 1.0000 0 1.008 5.399090 -1.532894 -0.880682 9 H 1.0000 0 1.008 1.683819 -3.968746 -0.241152 10 H 1.0000 0 1.008 -2.986556 -4.349551 0.540292 11 H 1.0000 0 1.008 -5.624081 -0.439666 0.940168 12 H 1.0000 0 1.008 -3.626785 3.834399 0.565193 13 H 1.0000 0 1.008 1.080007 4.184094 -0.221876 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.219486120556 0.00000000 0.00000000 C 2 1 0 1.484949462898 125.00428027 0.00000000 C 3 2 1 1.408252178209 120.04090309 180.06122994 C 4 3 2 1.401737457512 120.20139312 180.00480222 C 5 4 3 1.404848913471 119.60844652 0.00000000 C 6 5 4 1.407673044855 120.40439819 0.00000000 C 7 6 5 1.397947177853 120.02022798 0.00000000 H 2 1 3 1.134274118380 121.08629960 180.17129329 H 4 3 2 1.102490718608 119.36313279 0.00000000 H 5 4 3 1.100386392543 120.20975897 179.99675553 H 6 5 4 1.101020259123 119.76893414 179.99598315 H 7 6 5 1.100754611656 119.92226474 180.00343768 H 8 7 6 1.100595908978 121.96939701 179.99986268 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.304494791968 0.00000000 0.00000000 C 2 1 0 2.806147807590 125.00428027 0.00000000 C 3 2 1 2.661210944314 120.04090309 180.06122994 C 4 3 2 2.648899906357 120.20139312 180.00480222 C 5 4 3 2.654779705996 119.60844652 0.00000000 C 6 5 4 2.660116540878 120.40439819 0.00000000 C 7 6 5 2.641737315830 120.02022798 0.00000000 H 2 1 3 2.143467444534 121.08629960 180.17129329 H 4 3 2 2.083405523359 119.36313279 0.00000000 H 5 4 3 2.079428923399 120.20975897 179.99675553 H 6 5 4 2.080626757642 119.76893414 179.99598315 H 7 6 5 2.080124756681 119.92226474 180.00343768 H 8 7 6 2.079824852083 121.96939701 179.99986268 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 14 Number of basis functions ... 142 Number of shells ... 66 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 458 # of shells in Aux-J ... 150 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 66 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 2211 Shell pairs after pre-screening ... 2098 Total number of primitive shell pairs ... 8123 Primitive shell pairs kept ... 5736 la=0 lb=0: 629 shell pairs la=1 lb=0: 757 shell pairs la=1 lb=1: 242 shell pairs la=2 lb=0: 269 shell pairs la=2 lb=1: 167 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 142 fit in memory :Max Core in MB = 4096.00 MB in use = 6.20 MB left = 4089.80 MB needed = 0.31 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.770433596729 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.172e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 67609 Total number of batches ... 1062 Average number of points per batch ... 63 Average number of grid points per atom ... 4829 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 8.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -344.8989533464139186 0.00e+00 3.17e-04 3.41e-03 1.20e-02 0.700 0.1 2 -344.8990986209765879 -1.45e-04 3.01e-04 3.08e-03 9.25e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -344.8992110311648958 -1.12e-04 2.33e-04 2.24e-03 6.65e-03 0.700 0.1 4 -344.8992906674492360 -7.96e-05 5.77e-04 5.29e-03 4.72e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -344.8994765342109758 -1.86e-04 3.70e-05 2.37e-04 1.65e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -344.8994767897721658 -2.56e-07 8.42e-05 7.76e-04 9.74e-05 0.1 7 -344.8994762584121645 5.31e-07 5.66e-05 6.80e-04 2.63e-04 0.1 8 -344.8994770143807500 -7.56e-07 2.61e-05 1.57e-04 3.53e-05 0.1 9 -344.8994770311552429 -1.68e-08 8.96e-06 7.07e-05 1.82e-05 0.1 10 -344.8994770374788459 -6.32e-09 9.44e-06 5.23e-05 1.68e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -344.89947703997848 Eh -9385.19190 eV Components: Nuclear Repulsion : 318.77043359672928 Eh 8674.18449 eV Electronic Energy : -663.66991063670775 Eh -18059.37639 eV One Electron Energy: -1097.81106737859704 Eh -29872.95786 eV Two Electron Energy: 434.14115674188935 Eh 11813.58147 eV Virial components: Potential Energy : -686.28451583109063 Eh -18674.75108 eV Kinetic Energy : 341.38503879111209 Eh 9289.55918 eV Virial Ratio : 2.01029464636562 DFT components: N(Alpha) : 28.000023044642 electrons N(Beta) : 28.000023044642 electrons N(Total) : 56.000046089284 electrons E(X) : -46.358091695389 Eh E(C) : -1.858170220074 Eh E(XC) : -48.216261915463 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.3236e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.2323e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.4390e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6491e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6797e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3276e-04 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013934446 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -344.913411486403 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : 0.000324650 0.000127285 -0.000055196 2 C : 0.000378834 0.000005340 -0.000063139 3 C : 0.000166927 0.000006407 -0.000027876 4 C : 0.000011491 -0.000294189 0.000000989 5 C : -0.000207710 -0.000269502 0.000037261 6 C : -0.000307977 -0.000024811 0.000051511 7 C : -0.000265839 0.000226537 0.000041978 8 C : -0.000041555 0.000250282 0.000004377 9 H : 0.000110985 -0.000001693 -0.000018410 10 H : 0.000032709 -0.000122444 -0.000004237 11 H : -0.000053429 -0.000098247 0.000009876 12 H : -0.000104644 -0.000008061 0.000017498 13 H : -0.000070288 0.000090100 0.000010802 14 H : 0.000025846 0.000112995 -0.000005435 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0009328805 RMS gradient ... 0.0001439466 MAX gradient ... 0.0003788339 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000637276 0.000031667 0.000003494 2 C : -0.000979007 0.000687387 -0.000150910 3 C : -0.000170614 -0.000990538 0.000138744 4 C : 0.000388307 0.000714875 -0.000065829 5 C : -0.000383633 -0.000473590 0.000056956 6 C : 0.000219748 0.000405918 -0.000038712 7 C : 0.000009093 -0.000492303 -0.000001494 8 C : 0.000209506 0.000515882 -0.000032468 9 H : 0.000217357 -0.000337943 0.000065246 10 H : -0.000195935 -0.000055781 0.000030646 11 H : 0.000131584 -0.000006006 -0.000025809 12 H : -0.000011426 -0.000062508 0.000003270 13 H : 0.000114921 0.000069213 -0.000018296 14 H : -0.000187177 -0.000006272 0.000035161 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000478488 0.0000096810 -0.0002185996 Norm of the Cartesian gradient ... 0.0022325317 RMS gradient ... 0.0003444871 MAX gradient ... 0.0009905379 ------- TIMINGS ------- Total SCF gradient time .... 0.479 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.017 sec ( 3.6%) RI-J Coulomb gradient .... 0.125 sec ( 26.0%) XC gradient .... 0.298 sec ( 62.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 63 Current Energy .... -344.913411486 Eh Current gradient norm .... 0.002232532 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999985703 Lowest eigenvalues of augmented Hessian: -0.000006307 0.014063323 0.024596745 0.029104584 0.029119176 Length of the computed step .... 0.005347301 The final length of the internal step .... 0.005347301 Converting the step to Cartesian space: Initial RMS(Int)= 0.0006736966 Transforming coordinates: Iter 0: RMS(Cart)= 0.0015019777 RMS(Int)= 1.5831853723 done Storing new coordinates .... done The predicted energy change is .... -0.000003154 Previously predicted energy change .... -0.000182714 Actually observed energy change .... -0.000179769 Ratio of predicted to observed change .... 0.983884518 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001797693 0.0000050000 NO RMS gradient 0.0001818641 0.0001000000 NO MAX gradient 0.0007853421 0.0003000000 NO RMS step 0.0006736966 0.0020000000 YES MAX step 0.0025931403 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.15 Max(Dihed) 0.07 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.2195 0.000349 -0.0002 1.2193 2. B(C 2,C 1) 1.4849 -0.000079 0.0002 1.4851 3. B(C 3,C 2) 1.4083 -0.000378 0.0005 1.4087 4. B(C 4,C 3) 1.4017 0.000066 -0.0000 1.4017 5. B(C 5,C 4) 1.4048 0.000020 -0.0001 1.4048 6. B(C 6,C 5) 1.4077 -0.000156 0.0002 1.4079 7. B(C 7,C 2) 1.4117 0.000129 -0.0002 1.4115 8. B(C 7,C 6) 1.3979 -0.000104 0.0001 1.3981 9. B(H 8,C 1) 1.1343 0.000392 -0.0007 1.1336 10. B(H 9,C 3) 1.1025 -0.000067 0.0001 1.1026 11. B(H 10,C 4) 1.1004 -0.000052 0.0001 1.1005 12. B(H 11,C 5) 1.1010 0.000017 -0.0000 1.1010 13. B(H 12,C 6) 1.1008 -0.000010 -0.0000 1.1008 14. B(H 13,C 7) 1.1006 -0.000094 0.0001 1.1007 15. A(C 2,C 1,H 8) 113.91 -0.000370 0.10 114.01 16. A(O 0,C 1,C 2) 125.00 0.000785 -0.15 124.86 17. A(O 0,C 1,H 8) 121.09 -0.000416 0.05 121.14 18. A(C 1,C 2,C 7) 120.01 -0.000024 -0.01 120.01 19. A(C 1,C 2,C 3) 120.04 -0.000052 0.04 120.09 20. A(C 3,C 2,C 7) 119.94 0.000076 -0.04 119.91 21. A(C 2,C 3,H 9) 119.36 0.000087 0.00 119.37 22. A(C 2,C 3,C 4) 120.20 0.000224 -0.04 120.16 23. A(C 4,C 3,H 9) 120.44 -0.000311 0.03 120.47 24. A(C 5,C 4,H 10) 120.18 0.000276 -0.01 120.17 25. A(C 3,C 4,H 10) 120.21 0.000011 -0.06 120.15 26. A(C 3,C 4,C 5) 119.61 -0.000287 0.07 119.68 27. A(C 4,C 5,C 6) 120.40 0.000048 -0.03 120.37 28. A(C 6,C 5,H 11) 119.83 0.000045 0.01 119.84 29. A(C 4,C 5,H 11) 119.77 -0.000093 0.02 119.79 30. A(C 7,C 6,H 12) 120.06 -0.000245 0.05 120.11 31. A(C 5,C 6,H 12) 119.92 0.000028 -0.01 119.91 32. A(C 5,C 6,C 7) 120.02 0.000217 -0.04 119.98 33. A(C 6,C 7,H 13) 121.97 -0.000037 -0.06 121.90 34. A(C 2,C 7,H 13) 118.21 0.000315 -0.01 118.20 35. A(C 2,C 7,C 6) 119.82 -0.000278 0.07 119.90 36. D(C 3,C 2,C 1,O 0) -179.94 0.000097 -0.06 -180.00 37. D(C 7,C 2,C 1,O 0) 0.06 0.000104 -0.07 -0.01 38. D(C 3,C 2,C 1,H 8) -0.10 -0.000099 0.07 -0.03 39. D(C 7,C 2,C 1,H 8) 179.90 -0.000092 0.06 179.96 40. D(C 4,C 3,C 2,C 7) 0.00 0.000003 -0.00 0.00 41. D(H 9,C 3,C 2,C 1) -0.00 0.000007 -0.01 -0.01 42. D(H 9,C 3,C 2,C 7) 179.99 -0.000001 0.00 180.00 43. D(C 4,C 3,C 2,C 1) -180.00 0.000011 -0.01 -180.01 44. D(H 10,C 4,C 3,H 9) 0.00 0.000002 -0.00 0.00 45. D(H 10,C 4,C 3,C 2) 180.00 -0.000002 0.00 180.00 46. D(C 5,C 4,C 3,H 9) -179.99 0.000002 -0.00 -180.00 47. D(C 5,C 4,C 3,C 2) 0.00 -0.000002 0.00 0.00 48. D(H 11,C 5,C 4,C 3) 180.00 0.000000 0.00 180.00 49. D(C 6,C 5,C 4,H 10) -180.00 0.000001 -0.00 -180.00 50. D(C 6,C 5,C 4,C 3) -0.00 0.000001 -0.00 -0.00 51. D(H 11,C 5,C 4,H 10) -0.00 -0.000000 0.00 -0.00 52. D(H 12,C 6,C 5,H 11) 0.00 -0.000001 0.00 0.01 53. D(H 12,C 6,C 5,C 4) -180.00 -0.000002 0.00 -179.99 54. D(C 7,C 6,C 5,H 11) -180.00 -0.000000 -0.00 -180.00 55. D(C 7,C 6,C 5,C 4) 0.00 -0.000001 0.00 0.00 56. D(H 13,C 7,C 6,H 12) -0.00 -0.000002 0.00 -0.00 57. D(C 2,C 7,C 6,H 12) 180.00 0.000003 -0.00 180.00 58. D(C 2,C 7,C 6,C 5) 0.00 0.000002 -0.00 -0.00 59. D(H 13,C 7,C 2,C 3) 180.00 0.000001 -0.00 180.00 60. D(H 13,C 7,C 2,C 1) -0.00 -0.000006 0.01 0.00 61. D(H 13,C 7,C 6,C 5) 180.00 -0.000002 0.00 180.00 62. D(C 6,C 7,C 2,C 3) -0.00 -0.000004 0.00 -0.00 63. D(C 6,C 7,C 2,C 1) 180.00 -0.000011 0.01 180.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.363 %) Internal coordinates : 0.000 s ( 1.291 %) B/P matrices and projection : 0.000 s (34.075 %) Hessian update/contruction : 0.000 s (12.841 %) Making the step : 0.000 s (26.686 %) Converting the step to Cartesian: 0.000 s ( 2.367 %) Storing new data : 0.000 s ( 1.363 %) Checking convergence : 0.000 s ( 1.937 %) Final printing : 0.000 s (18.077 %) Total time : 0.001 s Time for energy+gradient : 4.307 s Time for complete geometry iter : 4.856 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 2.931826 1.238414 -0.500100 C 2.324793 0.186835 -0.388608 C 0.864408 0.071627 -0.144619 C 0.265248 -1.198348 -0.032226 C -1.112952 -1.308982 0.198179 C -1.893881 -0.147292 0.316475 C -1.299785 1.124246 0.204957 C 0.074764 1.235420 -0.024864 H 2.859360 -0.809730 -0.466928 H 0.890491 -2.101509 -0.127284 H -1.580721 -2.301245 0.285901 H -2.976576 -0.232077 0.497416 H -1.918905 2.029509 0.298994 H 0.571933 2.213132 -0.117295 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 5.540348 2.340263 -0.945052 1 C 6.0000 0 12.011 4.393222 0.353068 -0.734362 2 C 6.0000 0 12.011 1.633494 0.135355 -0.273291 3 C 6.0000 0 12.011 0.501246 -2.264550 -0.060899 4 C 6.0000 0 12.011 -2.103175 -2.473618 0.374505 5 C 6.0000 0 12.011 -3.578916 -0.278342 0.598051 6 C 6.0000 0 12.011 -2.456238 2.124517 0.387312 7 C 6.0000 0 12.011 0.141283 2.334606 -0.046986 8 H 1.0000 0 1.008 5.403408 -1.530169 -0.882366 9 H 1.0000 0 1.008 1.682785 -3.971276 -0.240532 10 H 1.0000 0 1.008 -2.987130 -4.348723 0.540275 11 H 1.0000 0 1.008 -5.624913 -0.438563 0.939980 12 H 1.0000 0 1.008 -3.626206 3.835217 0.565016 13 H 1.0000 0 1.008 1.080796 4.182213 -0.221655 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.219317964891 0.00000000 0.00000000 C 2 1 0 1.485102159480 124.85400124 0.00000000 C 3 2 1 1.408708676815 120.08544507 180.00084346 C 4 3 2 1.401699964098 120.16321170 179.99399224 C 5 4 3 1.404765750273 119.68062684 0.00000000 C 6 5 4 1.407904760843 120.37222427 0.00000000 C 7 6 5 1.398056265493 119.98119196 0.00000000 H 2 1 3 1.133596042148 121.13753565 180.03288726 H 4 3 2 1.102572029590 119.36671995 0.00000000 H 5 4 3 1.100494854854 120.14538150 179.99807828 H 6 5 4 1.100979600695 119.79097607 179.99755205 H 7 6 5 1.100751703693 119.91022243 180.00564254 H 8 7 6 1.100745215485 121.90467117 180.00198294 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.304177023813 0.00000000 0.00000000 C 2 1 0 2.806436362313 124.85400124 0.00000000 C 3 2 1 2.662073601658 120.08544507 180.00084346 C 4 3 2 2.648829054072 120.16321170 179.99399224 C 5 4 3 2.654622550329 119.68062684 0.00000000 C 6 5 4 2.660554420638 120.37222427 0.00000000 C 7 6 5 2.641943461594 119.98119196 0.00000000 H 2 1 3 2.142186066157 121.13753565 180.03288726 H 4 3 2 2.083559178847 119.36671995 0.00000000 H 5 4 3 2.079633887464 120.14538150 179.99807828 H 6 5 4 2.080549924347 119.79097607 179.99755205 H 7 6 5 2.080119261426 119.91022243 180.00564254 H 8 7 6 2.080107000491 121.90467117 180.00198294 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 14 Number of basis functions ... 142 Number of shells ... 66 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 458 # of shells in Aux-J ... 150 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 66 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 2211 Shell pairs after pre-screening ... 2098 Total number of primitive shell pairs ... 8123 Primitive shell pairs kept ... 5735 la=0 lb=0: 629 shell pairs la=1 lb=0: 757 shell pairs la=1 lb=1: 242 shell pairs la=2 lb=0: 269 shell pairs la=2 lb=1: 167 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 142 fit in memory :Max Core in MB = 4096.00 MB in use = 6.20 MB left = 4089.80 MB needed = 0.31 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.780327130971 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.173e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 67609 Total number of batches ... 1062 Average number of points per batch ... 63 Average number of grid points per atom ... 4829 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 8.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -344.8994747087344308 0.00e+00 1.64e-04 1.13e-03 5.82e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -344.8994806157703010 -5.91e-06 5.62e-05 3.11e-04 4.92e-05 0.1 3 -344.8994808321126015 -2.16e-07 4.55e-05 5.20e-04 6.89e-05 0.1 4 -344.8994807328594447 9.93e-08 3.33e-05 3.56e-04 9.96e-05 0.1 5 -344.8994808930138447 -1.60e-07 1.59e-05 1.35e-04 3.43e-05 0.1 6 -344.8994808737580229 1.93e-08 1.10e-05 6.37e-05 4.08e-05 0.1 7 -344.8994809072270868 -3.35e-08 3.14e-06 2.43e-05 3.25e-06 0.1 8 -344.8994809092484388 -2.02e-09 2.08e-06 1.64e-05 6.42e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -344.89948090931722 Eh -9385.19201 eV Components: Nuclear Repulsion : 318.78032713097053 Eh 8674.45370 eV Electronic Energy : -663.67980804028775 Eh -18059.64571 eV One Electron Energy: -1097.83353328488693 Eh -29873.56918 eV Two Electron Energy: 434.15372524459917 Eh 11813.92347 eV Virial components: Potential Energy : -686.28465253314039 Eh -18674.75480 eV Kinetic Energy : 341.38517162382317 Eh 9289.56279 eV Virial Ratio : 2.01029426459497 DFT components: N(Alpha) : 28.000022508739 electrons N(Beta) : 28.000022508739 electrons N(Total) : 56.000045017478 electrons E(X) : -46.358118312811 Eh E(C) : -1.858170194261 Eh E(XC) : -48.216288507072 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.0214e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6386e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0794e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3167e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.4231e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1927e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013934351 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -344.913415259953 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : 0.000324338 0.000127635 -0.000055219 2 C : 0.000378839 0.000005377 -0.000063062 3 C : 0.000167202 0.000006306 -0.000027890 4 C : 0.000011404 -0.000294483 0.000001032 5 C : -0.000207700 -0.000269328 0.000037239 6 C : -0.000308077 -0.000024699 0.000051497 7 C : -0.000266018 0.000226640 0.000041991 8 C : -0.000041271 0.000249948 0.000004355 9 H : 0.000110970 -0.000001664 -0.000018423 10 H : 0.000032662 -0.000122496 -0.000004218 11 H : -0.000053439 -0.000098229 0.000009872 12 H : -0.000104636 -0.000008019 0.000017487 13 H : -0.000070282 0.000090112 0.000010796 14 H : 0.000026006 0.000112900 -0.000005456 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0009329038 RMS gradient ... 0.0001439502 MAX gradient ... 0.0003788395 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000131240 -0.000122201 -0.000000323 2 C : -0.000297069 0.000280539 -0.000002731 3 C : 0.000009297 -0.000334027 0.000012391 4 C : 0.000202779 0.000263304 -0.000036513 5 C : -0.000319001 -0.000055237 0.000050812 6 C : 0.000021664 0.000137331 -0.000004694 7 C : 0.000002798 -0.000093191 0.000002980 8 C : 0.000266112 0.000039795 -0.000043218 9 H : 0.000088222 -0.000059377 0.000001872 10 H : -0.000116758 -0.000083705 0.000016992 11 H : 0.000162144 -0.000066458 -0.000029343 12 H : 0.000002206 -0.000035375 0.000000067 13 H : 0.000042906 0.000038284 -0.000004339 14 H : -0.000196541 0.000090318 0.000036047 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000418555 0.0000036943 -0.0002241731 Norm of the Cartesian gradient ... 0.0008653909 RMS gradient ... 0.0001335327 MAX gradient ... 0.0003340274 ------- TIMINGS ------- Total SCF gradient time .... 0.533 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.018 sec ( 3.3%) RI-J Coulomb gradient .... 0.137 sec ( 25.8%) XC gradient .... 0.336 sec ( 63.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 14 Number of internal coordinates .... 63 Current Energy .... -344.913415260 Eh Current gradient norm .... 0.000865391 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999995383 Lowest eigenvalues of augmented Hessian: -0.000001834 0.014063445 0.024602657 0.029104085 0.029120018 Length of the computed step .... 0.003038788 The final length of the internal step .... 0.003038788 Converting the step to Cartesian space: Initial RMS(Int)= 0.0003828513 Transforming coordinates: Iter 0: RMS(Cart)= 0.0006598067 RMS(Int)= 1.1194633801 done Storing new coordinates .... done The predicted energy change is .... -0.000000917 Previously predicted energy change .... -0.000003154 Actually observed energy change .... -0.000003774 Ratio of predicted to observed change .... 1.196539404 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000037735 0.0000050000 YES RMS gradient 0.0000787111 0.0001000000 YES MAX gradient 0.0002587095 0.0003000000 YES RMS step 0.0003828513 0.0020000000 YES MAX step 0.0012680858 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.07 Max(Dihed) 0.02 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.2193 -0.000037 0.0000 1.2193 2. B(C 2,C 1) 1.4851 -0.000068 0.0001 1.4852 3. B(C 3,C 2) 1.4087 -0.000105 0.0001 1.4088 4. B(C 4,C 3) 1.4017 0.000079 -0.0001 1.4016 5. B(C 5,C 4) 1.4048 -0.000003 -0.0000 1.4048 6. B(C 6,C 5) 1.4079 -0.000016 -0.0000 1.4079 7. B(C 7,C 2) 1.4115 0.000066 -0.0001 1.4114 8. B(C 7,C 6) 1.3981 0.000016 -0.0000 1.3980 9. B(H 8,C 1) 1.1336 0.000090 -0.0003 1.1333 10. B(H 9,C 3) 1.1026 0.000002 -0.0000 1.1026 11. B(H 10,C 4) 1.1005 -0.000011 0.0000 1.1005 12. B(H 11,C 5) 1.1010 0.000001 -0.0000 1.1010 13. B(H 12,C 6) 1.1008 0.000006 -0.0000 1.1007 14. B(H 13,C 7) 1.1007 -0.000012 0.0000 1.1008 15. A(C 2,C 1,H 8) 114.01 -0.000057 0.01 114.02 16. A(O 0,C 1,C 2) 124.85 0.000224 -0.06 124.80 17. A(O 0,C 1,H 8) 121.14 -0.000167 0.04 121.18 18. A(C 1,C 2,C 7) 120.01 -0.000006 0.00 120.01 19. A(C 1,C 2,C 3) 120.09 0.000042 -0.02 120.07 20. A(C 3,C 2,C 7) 119.91 -0.000036 0.01 119.92 21. A(C 2,C 3,H 9) 119.37 0.000099 -0.03 119.34 22. A(C 2,C 3,C 4) 120.16 0.000096 -0.02 120.14 23. A(C 4,C 3,H 9) 120.47 -0.000195 0.05 120.52 24. A(C 5,C 4,H 10) 120.17 0.000216 -0.06 120.11 25. A(C 3,C 4,H 10) 120.15 -0.000162 0.05 120.20 26. A(C 3,C 4,C 5) 119.68 -0.000054 0.01 119.69 27. A(C 4,C 5,C 6) 120.37 -0.000040 0.01 120.38 28. A(C 6,C 5,H 11) 119.84 0.000062 -0.02 119.82 29. A(C 4,C 5,H 11) 119.79 -0.000022 0.01 119.80 30. A(C 7,C 6,H 12) 120.11 -0.000100 0.02 120.13 31. A(C 5,C 6,H 12) 119.91 0.000010 -0.00 119.91 32. A(C 5,C 6,C 7) 119.98 0.000090 -0.02 119.96 33. A(C 6,C 7,H 13) 121.90 -0.000204 0.06 121.97 34. A(C 2,C 7,H 13) 118.20 0.000259 -0.07 118.13 35. A(C 2,C 7,C 6) 119.90 -0.000055 0.01 119.91 36. D(C 3,C 2,C 1,O 0) -180.00 0.000018 -0.02 -180.02 37. D(C 7,C 2,C 1,O 0) -0.01 0.000017 -0.02 -0.03 38. D(C 3,C 2,C 1,H 8) -0.03 -0.000016 0.02 -0.01 39. D(C 7,C 2,C 1,H 8) 179.96 -0.000017 0.02 179.98 40. D(C 4,C 3,C 2,C 7) 0.00 0.000000 -0.00 0.00 41. D(H 9,C 3,C 2,C 1) -0.01 -0.000001 0.00 -0.01 42. D(H 9,C 3,C 2,C 7) 180.00 0.000000 -0.00 180.00 43. D(C 4,C 3,C 2,C 1) 179.99 -0.000001 0.00 180.00 44. D(H 10,C 4,C 3,H 9) 0.00 0.000000 -0.00 0.00 45. D(H 10,C 4,C 3,C 2) 180.00 0.000000 -0.00 180.00 46. D(C 5,C 4,C 3,H 9) -180.00 -0.000000 -0.00 -180.00 47. D(C 5,C 4,C 3,C 2) 0.00 -0.000000 -0.00 0.00 48. D(H 11,C 5,C 4,C 3) 180.00 0.000000 0.00 180.00 49. D(C 6,C 5,C 4,H 10) 180.00 -0.000000 0.00 180.00 50. D(C 6,C 5,C 4,C 3) -0.00 0.000000 0.00 -0.00 51. D(H 11,C 5,C 4,H 10) -0.00 -0.000000 0.00 0.00 52. D(H 12,C 6,C 5,H 11) 0.01 -0.000000 0.00 0.01 53. D(H 12,C 6,C 5,C 4) -179.99 0.000000 -0.00 -179.99 54. D(C 7,C 6,C 5,H 11) -180.00 -0.000000 0.00 -180.00 55. D(C 7,C 6,C 5,C 4) 0.00 0.000000 -0.00 0.00 56. D(H 13,C 7,C 6,H 12) -0.00 0.000000 -0.00 -0.00 57. D(C 2,C 7,C 6,H 12) 180.00 0.000000 -0.00 180.00 58. D(C 2,C 7,C 6,C 5) -0.00 0.000000 -0.00 -0.00 59. D(H 13,C 7,C 2,C 3) 180.00 -0.000001 0.00 180.00 60. D(H 13,C 7,C 2,C 1) 0.00 0.000000 -0.00 0.00 61. D(H 13,C 7,C 6,C 5) -180.00 0.000000 -0.00 -180.00 62. D(C 6,C 7,C 2,C 3) -0.00 -0.000000 0.00 0.00 63. D(C 6,C 7,C 2,C 1) -179.99 0.000001 -0.00 -179.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.261 %) Internal coordinates : 0.000 s ( 1.401 %) B/P matrices and projection : 0.000 s (34.314 %) Hessian update/contruction : 0.000 s (12.605 %) Making the step : 0.000 s (26.961 %) Converting the step to Cartesian: 0.000 s ( 2.311 %) Storing new data : 0.000 s ( 1.401 %) Checking convergence : 0.000 s ( 2.171 %) Final printing : 0.000 s (17.577 %) Total time : 0.001 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 7 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 2.930846 1.238858 -0.500156 C 2.324808 0.186714 -0.388446 C 0.864306 0.071582 -0.144482 C 0.265356 -1.198621 -0.032167 C -1.112765 -1.309004 0.198142 C -1.893715 -0.147326 0.316410 C -1.299883 1.124331 0.204973 C 0.074678 1.235288 -0.024772 H 2.859307 -0.809543 -0.467104 H 0.891261 -2.101314 -0.127313 H -1.581591 -2.300786 0.285990 H -2.976429 -0.231994 0.497292 H -1.919245 2.029414 0.299024 H 0.573067 2.212399 -0.117394 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 5.538497 2.341102 -0.945157 1 C 6.0000 0 12.011 4.393251 0.352838 -0.734056 2 C 6.0000 0 12.011 1.633301 0.135270 -0.273032 3 C 6.0000 0 12.011 0.501451 -2.265065 -0.060786 4 C 6.0000 0 12.011 -2.102820 -2.473658 0.374434 5 C 6.0000 0 12.011 -3.578603 -0.278407 0.597928 6 C 6.0000 0 12.011 -2.456424 2.124678 0.387343 7 C 6.0000 0 12.011 0.141121 2.334356 -0.046812 8 H 1.0000 0 1.008 5.403308 -1.529814 -0.882699 9 H 1.0000 0 1.008 1.684240 -3.970908 -0.240587 10 H 1.0000 0 1.008 -2.988773 -4.347855 0.540442 11 H 1.0000 0 1.008 -5.624635 -0.438405 0.939746 12 H 1.0000 0 1.008 -3.626848 3.835037 0.565074 13 H 1.0000 0 1.008 1.082940 4.180828 -0.221842 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.219331050306 0.00000000 0.00000000 C 2 1 0 1.485207488963 124.79882986 0.00000000 C 3 2 1 1.408818464814 120.07005014 179.97725257 C 4 3 2 1.401586160925 120.14116823 179.99585535 C 5 4 3 1.404765147492 119.69145438 0.00000000 C 6 5 4 1.407894854277 120.38350302 0.00000000 C 7 6 5 1.398039129072 119.96012618 0.00000000 H 2 1 3 1.133315259028 121.18238267 179.98791967 H 4 3 2 1.102572029486 119.33647074 0.00000000 H 5 4 3 1.100521174584 120.19618749 179.99747383 H 6 5 4 1.100979005626 119.79801699 179.99775163 H 7 6 5 1.100740363030 119.90674998 180.00548360 H 8 7 6 1.100779544056 121.96719163 180.00037967 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.304201751665 0.00000000 0.00000000 C 2 1 0 2.806635406189 124.79882986 0.00000000 C 3 2 1 2.662281070910 120.07005014 179.97725257 C 4 3 2 2.648613997242 120.14116823 179.99585535 C 5 4 3 2.654621411237 119.69145438 0.00000000 C 6 5 4 2.660535699940 120.38350302 0.00000000 C 7 6 5 2.641911078452 119.96012618 0.00000000 H 2 1 3 2.141655462957 121.18238267 179.98791967 H 4 3 2 2.083559178651 119.33647074 0.00000000 H 5 4 3 2.079683624545 120.19618749 179.99747383 H 6 5 4 2.080548799831 119.79801699 179.99775163 H 7 6 5 2.080097830681 119.90674998 180.00548360 H 8 7 6 2.080171872088 121.96719163 180.00037967 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 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 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 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 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 14 Number of basis functions ... 142 Number of shells ... 66 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 458 # of shells in Aux-J ... 150 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 66 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 2211 Shell pairs after pre-screening ... 2098 Total number of primitive shell pairs ... 8123 Primitive shell pairs kept ... 5735 la=0 lb=0: 629 shell pairs la=1 lb=0: 757 shell pairs la=1 lb=1: 242 shell pairs la=2 lb=0: 269 shell pairs la=2 lb=1: 167 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 142 fit in memory :Max Core in MB = 4096.00 MB in use = 6.20 MB left = 4089.80 MB needed = 0.31 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.792815357532 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.173e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 67607 Total number of batches ... 1062 Average number of points per batch ... 63 Average number of grid points per atom ... 4829 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 458 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 56 Basis Dimension Dim .... 142 Nuclear Repulsion ENuc .... 318.7928153575 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 8.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -344.8994807714198600 0.00e+00 8.95e-05 6.25e-04 2.22e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -344.8994814674165923 -6.96e-07 2.65e-05 1.26e-04 2.05e-05 0.1 3 -344.8994814605603665 6.86e-09 2.17e-05 2.70e-04 6.50e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 3 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -344.89948149356377 Eh -9385.19203 eV Components: Nuclear Repulsion : 318.79281535753245 Eh 8674.79352 eV Electronic Energy : -663.69229685109622 Eh -18059.98555 eV One Electron Energy: -1097.85877477193435 Eh -29874.25604 eV Two Electron Energy: 434.16647792083813 Eh 11814.27049 eV Virial components: Potential Energy : -686.28516643059424 Eh -18674.76879 eV Kinetic Energy : 341.38568493703042 Eh 9289.57676 eV Virial Ratio : 2.01029274721107 DFT components: N(Alpha) : 28.000022747655 electrons N(Beta) : 28.000022747655 electrons N(Total) : 56.000045495311 electrons E(X) : -46.358235612586 Eh E(C) : -1.858181541549 Eh E(XC) : -48.216417154135 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.8562e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.7017e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1666e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 3.7721e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.4956e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.1443e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.754473 -510.3352 1 2.0000 -9.979547 -271.5573 2 2.0000 -9.923997 -270.0457 3 2.0000 -9.923502 -270.0322 4 2.0000 -9.920517 -269.9510 5 2.0000 -9.919270 -269.9171 6 2.0000 -9.918488 -269.8958 7 2.0000 -9.917722 -269.8749 8 2.0000 -0.940556 -25.5938 9 2.0000 -0.786504 -21.4019 10 2.0000 -0.695181 -18.9168 11 2.0000 -0.682856 -18.5814 12 2.0000 -0.584934 -15.9169 13 2.0000 -0.555481 -15.1154 14 2.0000 -0.512399 -13.9431 15 2.0000 -0.468320 -12.7436 16 2.0000 -0.431528 -11.7425 17 2.0000 -0.411161 -11.1883 18 2.0000 -0.392785 -10.6882 19 2.0000 -0.386582 -10.5194 20 2.0000 -0.372408 -10.1337 21 2.0000 -0.369256 -10.0480 22 2.0000 -0.331362 -9.0168 23 2.0000 -0.326390 -8.8815 24 2.0000 -0.313213 -8.5230 25 2.0000 -0.247677 -6.7396 26 2.0000 -0.244796 -6.6612 27 2.0000 -0.210543 -5.7292 28 0.0000 -0.100318 -2.7298 29 0.0000 -0.055897 -1.5210 30 0.0000 -0.008269 -0.2250 31 0.0000 0.031972 0.8700 32 0.0000 0.055029 1.4974 33 0.0000 0.083312 2.2670 34 0.0000 0.090382 2.4594 35 0.0000 0.099386 2.7044 36 0.0000 0.116792 3.1781 37 0.0000 0.122990 3.3467 38 0.0000 0.195431 5.3179 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.165455 1 C : 0.134595 2 C : -0.030621 3 C : 0.002310 4 C : 0.009344 5 C : 0.017024 6 C : 0.010142 7 C : 0.016268 8 H : -0.018462 9 H : -0.002871 10 H : 0.004737 11 H : 0.008519 12 H : 0.007215 13 H : 0.007252 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.758329 s : 3.758329 pz : 1.293666 p : 4.389868 px : 1.665826 py : 1.430376 dz2 : 0.001885 d : 0.017258 dxz : 0.001437 dyz : 0.004083 dx2y2 : 0.004480 dxy : 0.005373 1 C s : 3.174549 s : 3.174549 pz : 0.801575 p : 2.609981 px : 0.920597 py : 0.887809 dz2 : 0.004480 d : 0.080874 dxz : 0.008076 dyz : 0.010829 dx2y2 : 0.032925 dxy : 0.024565 2 C s : 3.074021 s : 3.074021 pz : 1.003356 p : 2.920142 px : 0.950390 py : 0.966396 dz2 : 0.002811 d : 0.036458 dxz : 0.003659 dyz : 0.006403 dx2y2 : 0.012995 dxy : 0.010589 3 C s : 3.220377 s : 3.220377 pz : 0.959422 p : 2.746212 px : 0.893275 py : 0.893515 dz2 : 0.002395 d : 0.031101 dxz : 0.004910 dyz : 0.003532 dx2y2 : 0.008876 dxy : 0.011388 4 C s : 3.176120 s : 3.176120 pz : 0.981627 p : 2.783270 px : 0.939253 py : 0.862390 dz2 : 0.002343 d : 0.031266 dxz : 0.004986 dyz : 0.003079 dx2y2 : 0.010165 dxy : 0.010693 5 C s : 3.175997 s : 3.175997 pz : 0.954752 p : 2.775462 px : 0.856766 py : 0.963944 dz2 : 0.002152 d : 0.031517 dxz : 0.002347 dyz : 0.006168 dx2y2 : 0.011657 dxy : 0.009194 6 C s : 3.179735 s : 3.179735 pz : 0.978363 p : 2.778747 px : 0.924183 py : 0.876201 dz2 : 0.002326 d : 0.031375 dxz : 0.004535 dyz : 0.003520 dx2y2 : 0.009434 dxy : 0.011561 7 C s : 3.241401 s : 3.241401 pz : 0.930525 p : 2.711368 px : 0.893618 py : 0.887225 dz2 : 0.002352 d : 0.030963 dxz : 0.005262 dyz : 0.003058 dx2y2 : 0.009312 dxy : 0.010979 8 H s : 0.999918 s : 0.999918 pz : 0.002488 p : 0.018543 px : 0.005401 py : 0.010654 9 H s : 0.980351 s : 0.980351 pz : 0.004772 p : 0.022520 px : 0.007012 py : 0.010735 10 H s : 0.972856 s : 0.972856 pz : 0.004851 p : 0.022407 px : 0.005441 py : 0.012115 11 H s : 0.969223 s : 0.969223 pz : 0.004915 p : 0.022258 px : 0.013835 py : 0.003508 12 H s : 0.970429 s : 0.970429 pz : 0.004775 p : 0.022356 px : 0.006866 py : 0.010715 13 H s : 0.969934 s : 0.969934 pz : 0.004472 p : 0.022814 px : 0.006286 py : 0.012056 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.120325 1 C : 0.088930 2 C : -0.084621 3 C : -0.006358 4 C : -0.027739 5 C : -0.009562 6 C : -0.024570 7 C : 0.010818 8 H : -0.007774 9 H : 0.033669 10 H : 0.035898 11 H : 0.036301 12 H : 0.036603 13 H : 0.038731 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.560540 s : 3.560540 pz : 1.289586 p : 4.529831 px : 1.691183 py : 1.549063 dz2 : 0.004084 d : 0.029953 dxz : 0.001829 dyz : 0.005171 dx2y2 : 0.007923 dxy : 0.010946 1 C s : 2.900282 s : 2.900282 pz : 0.792251 p : 2.815752 px : 1.017273 py : 1.006228 dz2 : 0.011532 d : 0.195037 dxz : 0.016297 dyz : 0.019575 dx2y2 : 0.086088 dxy : 0.061546 2 C s : 2.875809 s : 2.875809 pz : 0.982732 p : 3.106948 px : 1.050785 py : 1.073431 dz2 : 0.007942 d : 0.101864 dxz : 0.007772 dyz : 0.013733 dx2y2 : 0.039172 dxy : 0.033245 3 C s : 2.872271 s : 2.872271 pz : 0.948758 p : 3.048262 px : 1.052789 py : 1.046715 dz2 : 0.005985 d : 0.085825 dxz : 0.010545 dyz : 0.007321 dx2y2 : 0.027969 dxy : 0.034005 4 C s : 2.870930 s : 2.870930 pz : 0.969136 p : 3.071142 px : 1.057337 py : 1.044670 dz2 : 0.006008 d : 0.085667 dxz : 0.011043 dyz : 0.006053 dx2y2 : 0.030624 dxy : 0.031939 5 C s : 2.875697 s : 2.875697 pz : 0.942779 p : 3.048603 px : 1.038491 py : 1.067333 dz2 : 0.005610 d : 0.085261 dxz : 0.004357 dyz : 0.013376 dx2y2 : 0.033606 dxy : 0.028312 6 C s : 2.871372 s : 2.871372 pz : 0.964124 p : 3.067362 px : 1.056871 py : 1.046368 dz2 : 0.005943 d : 0.085836 dxz : 0.009738 dyz : 0.007144 dx2y2 : 0.028985 dxy : 0.034025 7 C s : 2.872489 s : 2.872489 pz : 0.927819 p : 3.031591 px : 1.051332 py : 1.052440 dz2 : 0.005938 d : 0.085103 dxz : 0.011401 dyz : 0.006097 dx2y2 : 0.028747 dxy : 0.032919 8 H s : 0.944676 s : 0.944676 pz : 0.008007 p : 0.063098 px : 0.017041 py : 0.038049 9 H s : 0.898988 s : 0.898988 pz : 0.013612 p : 0.067344 px : 0.021546 py : 0.032186 10 H s : 0.897687 s : 0.897687 pz : 0.013826 p : 0.066415 px : 0.016532 py : 0.036058 11 H s : 0.897437 s : 0.897437 pz : 0.014025 p : 0.066262 px : 0.041119 py : 0.011118 12 H s : 0.897118 s : 0.897118 pz : 0.013667 p : 0.066279 px : 0.020621 py : 0.031991 13 H s : 0.892051 s : 0.892051 pz : 0.012875 p : 0.069218 px : 0.019653 py : 0.036690 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 O 8.1655 8.0000 -0.1655 2.3139 2.3139 0.0000 1 C 5.8654 6.0000 0.1346 4.0726 4.0726 -0.0000 2 C 6.0306 6.0000 -0.0306 3.7307 3.7307 -0.0000 3 C 5.9977 6.0000 0.0023 3.8209 3.8209 -0.0000 4 C 5.9907 6.0000 0.0093 3.8461 3.8461 0.0000 5 C 5.9830 6.0000 0.0170 3.8306 3.8306 -0.0000 6 C 5.9899 6.0000 0.0101 3.8205 3.8205 -0.0000 7 C 5.9837 6.0000 0.0163 3.8478 3.8478 -0.0000 8 H 1.0185 1.0000 -0.0185 0.9789 0.9789 -0.0000 9 H 1.0029 1.0000 -0.0029 0.9904 0.9904 -0.0000 10 H 0.9953 1.0000 0.0047 0.9794 0.9794 0.0000 11 H 0.9915 1.0000 0.0085 0.9788 0.9788 -0.0000 12 H 0.9928 1.0000 0.0072 0.9797 0.9797 -0.0000 13 H 0.9927 1.0000 0.0073 1.0094 1.0094 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 2.1378 B( 1-C , 2-C ) : 0.9871 B( 1-C , 8-H ) : 0.9231 B( 2-C , 3-C ) : 1.3355 B( 2-C , 7-C ) : 1.3443 B( 3-C , 4-C ) : 1.3820 B( 3-C , 9-H ) : 0.9727 B( 4-C , 5-C ) : 1.3840 B( 4-C , 10-H ) : 0.9764 B( 5-C , 6-C ) : 1.3593 B( 5-C , 11-H ) : 0.9762 B( 6-C , 7-C ) : 1.3878 B( 6-C , 12-H ) : 0.9789 B( 7-C , 13-H ) : 0.9745 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 0 sec Total time .... 0.780 sec Sum of individual times .... 0.701 sec ( 89.8%) SCF preparation .... 0.415 sec ( 53.2%) Fock matrix formation .... 0.234 sec ( 29.9%) Startup .... 0.001 sec ( 0.5% of F) Split-RI-J .... 0.081 sec ( 34.8% of F) XC integration .... 0.203 sec ( 87.0% of F) Basis function eval. .... 0.057 sec ( 28.3% of XC) Density eval. .... 0.032 sec ( 15.7% of XC) XC-Functional eval. .... 0.011 sec ( 5.4% of XC) XC-Potential eval. .... 0.045 sec ( 22.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.003 sec ( 0.4%) Total Energy calculation .... 0.002 sec ( 0.2%) Population analysis .... 0.024 sec ( 3.0%) Orbital Transformation .... 0.005 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.006 sec ( 0.7%) SOSCF solution .... 0.013 sec ( 1.7%) Finished LeanSCF after 0.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.013934971 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -344.913416464416 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 14 Number of basis functions ... 142 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.630086 0.323446 -0.108108 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -344.8994814935637692 Eh Basis : AO X Y Z Electronic contribution: 2.853524895 1.406733536 -0.488947608 Nuclear contribution : -3.858950350 -2.075202983 0.663068755 ----------------------------------------- Total Dipole Moment : -1.005425455 -0.668469447 0.174121147 ----------------------------------------- Magnitude (a.u.) : 1.219856516 Magnitude (Debye) : 3.100628854 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.172144 0.051553 0.039672 Rotational constants in MHz : 5160.753255 1545.532166 1189.348455 Dipole components along the rotational axes: x,y,z [a.u.] : -1.158157 0.383042 0.000171 x,y,z [Debye]: -2.943802 0.973615 0.000435 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 6.9 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. Extension and evaluation of the D4 London-dispersion model for periodic systems Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 doi.org/10.1039/D0CP00502A 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 doi.org/10.1039/D4CP01514B List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 32.296 sec (= 0.538 min) Startup calculation ... 7.133 sec (= 0.119 min) 22.1 % SCF iterations ... 16.824 sec (= 0.280 min) 52.1 % Property calculations ... 0.596 sec (= 0.010 min) 1.8 % SCF Gradient evaluation ... 7.728 sec (= 0.129 min) 23.9 % Geometry relaxation ... 0.014 sec (= 0.000 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 37 seconds 115 msec