***************** * 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 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) 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 Haswell SINGLE_THREADED Core in use : Haswell Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Tue Apr 14 12:11:48 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 30463 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/xanthine *********************************** *************************************** 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: Old DensityContainer found on disk! Will remove this file - If you want to keep old densities, please start your calculation with a different basename. 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> * xyzfile 0 1 orca.xyz | 3> | 4> ****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 .... 77 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,N 0) 1.4073 0.525200 2. B(N 2,C 1) 1.3976 0.544277 3. B(C 3,N 0) 1.4175 0.505786 4. B(C 4,C 3) 1.4460 0.508605 5. B(C 5,C 4) 1.3956 0.612101 6. B(C 5,N 2) 1.3758 0.589634 7. B(N 6,C 4) 1.3810 0.578465 8. B(C 7,N 6) 1.3654 0.612431 9. B(N 8,C 7) 1.3345 0.686096 10. B(N 8,C 5) 1.3613 0.621713 11. B(H 9,C 7) 1.0975 0.350302 12. B(O 10,C 1) 1.2208 1.041852 13. B(O 11,C 3) 1.2267 1.019700 14. B(H 12,N 6) 1.0211 0.415360 15. B(H 13,N 2) 1.0212 0.415193 16. B(H 14,N 0) 1.0241 0.410932 17. A(C 1,N 0,H 14) 113.9518 0.345710 18. A(C 1,N 0,C 3) 130.5115 0.401176 19. A(C 3,N 0,H 14) 115.5368 0.343531 20. A(N 0,C 1,N 2) 113.8693 0.406402 21. A(N 0,C 1,O 10) 122.8813 0.456649 22. A(N 2,C 1,O 10) 123.2494 0.459630 23. A(C 5,N 2,H 13) 121.1231 0.353139 24. A(C 1,N 2,H 13) 117.0679 0.348397 25. A(C 1,N 2,C 5) 121.8082 0.414825 26. A(N 0,C 3,C 4) 109.4011 0.401487 27. A(C 4,C 3,O 11) 128.0991 0.455230 28. A(N 0,C 3,O 11) 122.4999 0.451759 29. A(C 3,C 4,N 6) 131.9241 0.411129 30. A(C 3,C 4,C 5) 123.5940 0.417984 31. A(C 5,C 4,N 6) 104.4819 0.424921 32. A(N 2,C 5,C 4) 120.8158 0.426378 33. A(C 4,C 5,N 8) 111.9092 0.430448 34. A(N 2,C 5,N 8) 127.2749 0.424784 35. A(C 7,N 6,H 12) 128.2679 0.355441 36. A(C 4,N 6,H 12) 124.9816 0.352022 37. A(C 4,N 6,C 7) 106.7506 0.422198 38. A(N 8,C 7,H 9) 124.9168 0.355141 39. A(N 6,C 7,H 9) 122.1912 0.348386 40. A(N 6,C 7,N 8) 112.8920 0.435318 41. A(C 5,N 8,C 7) 103.9663 0.436499 42. D(N 2,C 1,N 0,H 14) 179.9530 0.021887 43. D(O 10,C 1,N 0,C 3) 179.9119 0.021887 44. D(N 2,C 1,N 0,C 3) -0.0864 0.021887 45. D(O 10,C 1,N 0,H 14) -0.0487 0.021887 46. D(C 5,N 2,C 1,N 0) 0.1375 0.023585 47. D(H 13,N 2,C 1,O 10) -0.1987 0.023585 48. D(C 5,N 2,C 1,O 10) -179.8608 0.023585 49. D(H 13,N 2,C 1,N 0) 179.7996 0.023585 50. D(O 11,C 3,N 0,H 14) 0.0205 0.020240 51. D(O 11,C 3,N 0,C 1) -179.9396 0.020240 52. D(C 4,C 3,N 0,H 14) 179.9901 0.020240 53. D(C 4,C 3,N 0,C 1) 0.0300 0.020240 54. D(N 6,C 4,C 3,N 0) -179.9504 0.017627 55. D(C 5,C 4,C 3,O 11) 179.9447 0.017627 56. D(C 5,C 4,C 3,N 0) -0.0227 0.017627 57. D(N 6,C 4,C 3,O 11) 0.0169 0.017627 58. D(N 8,C 5,C 4,N 6) 0.0045 0.025887 59. D(N 2,C 5,C 4,N 6) -179.9750 0.025887 60. D(N 2,C 5,C 4,C 3) 0.0806 0.025887 61. D(N 8,C 5,N 2,H 13) 0.2329 0.027946 62. D(N 8,C 5,N 2,C 1) 179.8815 0.027946 63. D(N 8,C 5,C 4,C 3) -179.9400 0.025887 64. D(C 4,C 5,N 2,H 13) -179.7910 0.027946 65. D(C 4,C 5,N 2,C 1) -0.1425 0.027946 66. D(H 12,N 6,C 4,C 5) 179.9834 0.026829 67. D(H 12,N 6,C 4,C 3) -0.0788 0.026829 68. D(C 7,N 6,C 4,C 5) -0.0057 0.026829 69. D(C 7,N 6,C 4,C 3) 179.9321 0.026829 70. D(H 9,C 7,N 6,C 4) 179.9949 0.030314 71. D(N 8,C 7,N 6,H 12) -179.9832 0.030314 72. D(N 8,C 7,N 6,C 4) 0.0054 0.030314 73. D(H 9,C 7,N 6,H 12) 0.0063 0.030314 74. D(C 5,N 8,C 7,H 9) -179.9917 0.035118 75. D(C 5,N 8,C 7,N 6) -0.0025 0.035118 76. D(C 7,N 8,C 5,C 4) -0.0013 0.028370 77. D(C 7,N 8,C 5,N 2) 179.9765 0.028370 ----------------------------------------------------------------- Number of atoms .... 15 Number of degrees of freedom .... 77 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.505761 0.619438 -0.145979 C 1.704680 -0.754135 -0.378643 N 0.533976 -1.514460 -0.311407 C 0.320743 1.342760 0.140212 C -0.801332 0.431405 0.176572 C -0.687962 -0.942131 -0.043000 N -2.147329 0.633924 0.409738 C -2.750358 -0.587895 0.320608 N -1.891646 -1.571819 0.045907 H -3.830495 -0.718717 0.464538 O 2.801627 -1.233906 -0.617192 O 0.316222 2.556354 0.318720 H -2.577475 1.538509 0.608288 H 0.621866 -2.518529 -0.475930 H 2.362930 1.177672 -0.194197 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.845475 1.170569 -0.275860 1 C 6.0000 0 12.011 3.221379 -1.425108 -0.715532 2 N 7.0000 0 14.007 1.009069 -2.861915 -0.588473 3 C 6.0000 0 12.011 0.606116 2.537448 0.264963 4 C 6.0000 0 12.011 -1.514298 0.815237 0.333673 5 C 6.0000 0 12.011 -1.300060 -1.780369 -0.081259 6 N 7.0000 0 14.007 -4.057863 1.197942 0.774292 7 C 6.0000 0 12.011 -5.197423 -1.110961 0.605862 8 N 7.0000 0 14.007 -3.574692 -2.970307 0.086752 9 H 1.0000 0 1.008 -7.238587 -1.358179 0.877850 10 O 8.0000 0 15.999 5.294308 -2.331745 -1.166324 11 O 8.0000 0 15.999 0.597574 4.830810 0.602294 12 H 1.0000 0 1.008 -4.870721 2.907361 1.149498 13 H 1.0000 0 1.008 1.175156 -4.759331 -0.899378 14 H 1.0000 0 1.008 4.465291 2.225478 -0.366980 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.407268625941 0.00000000 0.00000000 N 2 1 0 1.397556317429 113.86928834 0.00000000 C 1 2 3 1.417521307602 130.51148416 359.91356732 C 4 1 2 1.446008558756 109.40105035 0.02998559 C 3 2 1 1.375767589367 121.80820159 0.13749836 N 5 4 1 1.380973454491 131.92412591 180.04956971 C 7 5 4 1.365441358465 106.75057473 179.93212747 N 8 7 5 1.334523326677 112.89198553 0.00000000 H 8 7 5 1.097509428165 122.19124448 179.99494493 O 2 1 3 1.220810804116 122.88130385 179.99834150 O 4 1 2 1.226661089725 122.49985798 180.06043135 H 7 5 4 1.021138028137 124.98157391 359.92121241 H 3 2 1 1.021247971339 117.06786228 179.79962689 H 1 2 3 1.024055480229 113.95175156 179.95297463 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.659352299888 0.00000000 0.00000000 N 2 1 0 2.640998696673 113.86928834 0.00000000 C 1 2 3 2.678727060366 130.51148416 359.91356732 C 4 1 2 2.732560163356 109.40105035 0.02998559 C 3 2 1 2.599823967829 121.80820159 0.13749836 N 5 4 1 2.609661627203 131.92412591 180.04956971 C 7 5 4 2.580310219428 106.75057473 179.93212747 N 8 7 5 2.521883606749 112.89198553 0.00000000 H 8 7 5 2.073992248627 122.19124448 179.99494493 O 2 1 3 2.306998081111 122.88130385 179.99834150 O 4 1 2 2.318053518717 122.49985798 180.06043135 H 7 5 4 1.929671218112 124.98157391 359.92121241 H 3 2 1 1.929878980653 117.06786228 179.79962689 H 1 2 3 1.935184403574 113.95175156 179.95297463 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 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} Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 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} Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 ------------------------------------------------------------------------------ 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 ... 15 Number of basis functions ... 174 Number of shells ... 78 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 583 # of shells in Aux-J ... 185 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 3081 Shell pairs after pre-screening ... 2792 Total number of primitive shell pairs ... 11783 Primitive shell pairs kept ... 7571 la=0 lb=0: 761 shell pairs la=1 lb=0: 984 shell pairs la=1 lb=1: 333 shell pairs la=2 lb=0: 388 shell pairs la=2 lb=1: 265 shell pairs la=2 lb=2: 61 shell pairs Checking whether 4 symmetric matrices of dimension 174 fit in memory :Max Core in MB = 4096.00 MB in use = 7.00 MB left = 4089.00 MB needed = 0.46 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 592.996100123736 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.443e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 79219 Total number of batches ... 1246 Average number of points per batch ... 63 Average number of grid points per atom ... 5281 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 32.8 MB ------------------------------------------------------------------------------- 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 .... 583 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 78 Basis Dimension Dim .... 174 Nuclear Repulsion ENuc .... 592.9961001237 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 ( 0.1 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 78.000187414 EX = -69.268002813 EC = -2.663858277 EX+EC = -71.931861090 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 ( 0.5 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 12.0 MB ------------------------------------------------------------------------------------------- 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 -561.1400245111274216 0.00e+00 6.71e-03 1.94e-01 2.62e-01 0.700 1.0 2 -561.2958957625701260 -1.56e-01 3.48e-03 9.83e-02 7.28e-02 0.700 0.9 ***Turning on AO-DIIS*** 3 -561.3342549357221287 -3.84e-02 9.61e-04 1.58e-02 3.38e-02 0.700 0.9 4 -561.3651085628578130 -3.09e-02 1.52e-03 2.83e-02 2.85e-02 0.000 0.9 5 -561.4386349994545071 -7.35e-02 4.93e-04 9.06e-03 1.20e-02 0.000 0.9 6 -561.4395579194695074 -9.23e-04 1.67e-04 4.05e-03 3.84e-03 0.000 0.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -561.4396546154687258 -9.67e-05 6.83e-05 1.39e-03 1.45e-03 0.8 *** Restarting incremental Fock matrix formation *** 8 -561.4396697805389067 -1.52e-05 6.10e-05 1.42e-03 1.57e-04 1.0 9 -561.4396690296794077 7.51e-07 3.00e-05 7.61e-04 3.24e-04 0.8 10 -561.4396712016894071 -2.17e-06 3.07e-05 6.76e-04 1.77e-04 0.8 11 -561.4396707858434183 4.16e-07 1.69e-05 3.64e-04 1.77e-04 0.8 12 -561.4396719743765516 -1.19e-06 1.41e-05 3.34e-04 4.86e-05 0.8 13 -561.4396718689849877 1.05e-07 8.45e-06 2.23e-04 6.04e-05 0.8 14 -561.4396720742754496 -2.05e-07 6.33e-06 1.44e-04 3.01e-05 0.7 15 -561.4396720322413330 4.20e-08 3.98e-06 7.95e-05 4.26e-05 0.7 16 -561.4396721010994042 -6.89e-08 1.48e-06 3.70e-05 6.49e-06 0.7 17 -561.4396720965123677 4.59e-09 9.61e-07 2.63e-05 1.25e-05 0.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -561.43967210007395 Eh -15277.55017 eV Components: Nuclear Repulsion : 592.99610012373637 Eh 16136.24424 eV Electronic Energy : -1154.43577222381032 Eh -31413.79441 eV One Electron Energy: -1940.51396765291929 Eh -52804.06957 eV Two Electron Energy: 786.07819542910897 Eh 21390.27516 eV Virial components: Potential Energy : -1117.90357536630245 Eh -30419.70279 eV Kinetic Energy : 556.46390326622839 Eh 15142.15262 eV Virial Ratio : 2.00894176388556 DFT components: N(Alpha) : 38.999996322907 electrons N(Beta) : 38.999996322907 electrons N(Total) : 77.999992645814 electrons E(X) : -70.114470936828 Eh E(C) : -2.683750516987 Eh E(XC) : -72.798221453816 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.5870e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6275e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.6065e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4529e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2547e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.1505e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.740545 -509.9561 1 2.0000 -18.735944 -509.8310 2 2.0000 -14.085815 -383.2945 3 2.0000 -14.060802 -382.6139 4 2.0000 -14.049793 -382.3143 5 2.0000 -14.007389 -381.1604 6 2.0000 -10.036126 -273.0969 7 2.0000 -10.014374 -272.5050 8 2.0000 -9.983912 -271.6760 9 2.0000 -9.982596 -271.6403 10 2.0000 -9.948069 -270.7007 11 2.0000 -0.976217 -26.5642 12 2.0000 -0.956406 -26.0251 13 2.0000 -0.942690 -25.6519 14 2.0000 -0.880851 -23.9692 15 2.0000 -0.838528 -22.8175 16 2.0000 -0.812622 -22.1126 17 2.0000 -0.708267 -19.2729 18 2.0000 -0.620812 -16.8932 19 2.0000 -0.608167 -16.5491 20 2.0000 -0.582857 -15.8603 21 2.0000 -0.570696 -15.5294 22 2.0000 -0.520143 -14.1538 23 2.0000 -0.485732 -13.2174 24 2.0000 -0.450499 -12.2587 25 2.0000 -0.444875 -12.1057 26 2.0000 -0.427222 -11.6253 27 2.0000 -0.412969 -11.2375 28 2.0000 -0.401280 -10.9194 29 2.0000 -0.378934 -10.3113 30 2.0000 -0.369702 -10.0601 31 2.0000 -0.367523 -10.0008 32 2.0000 -0.313770 -8.5381 33 2.0000 -0.267488 -7.2787 34 2.0000 -0.264943 -7.2095 35 2.0000 -0.249227 -6.7818 36 2.0000 -0.246532 -6.7085 37 2.0000 -0.220417 -5.9978 38 2.0000 -0.207178 -5.6376 39 0.0000 -0.071892 -1.9563 40 0.0000 -0.019085 -0.5193 41 0.0000 -0.011126 -0.3028 42 0.0000 0.015558 0.4233 43 0.0000 0.035428 0.9640 44 0.0000 0.055748 1.5170 45 0.0000 0.063906 1.7390 46 0.0000 0.091911 2.5010 47 0.0000 0.113962 3.1011 48 0.0000 0.131531 3.5792 49 0.0000 0.154088 4.1929 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.162357 1 C : 0.138634 2 N : -0.085571 3 C : 0.156487 4 C : -0.132286 5 C : 0.035740 6 N : -0.046606 7 C : 0.118999 8 N : -0.134746 9 H : 0.037458 10 O : -0.191143 11 O : -0.175327 12 H : 0.144130 13 H : 0.147585 14 H : 0.149002 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.402477 s : 3.402477 pz : 1.575272 p : 3.743423 px : 1.111265 py : 1.056886 dz2 : 0.002183 d : 0.016457 dxz : 0.001702 dyz : 0.002760 dx2y2 : 0.004714 dxy : 0.005098 1 C s : 2.989296 s : 2.989296 pz : 0.915705 p : 2.743369 px : 0.883876 py : 0.943788 dz2 : 0.009087 d : 0.128701 dxz : 0.024514 dyz : 0.016109 dx2y2 : 0.040592 dxy : 0.038399 2 N s : 3.359757 s : 3.359757 pz : 1.580433 p : 3.707378 px : 1.057609 py : 1.069337 dz2 : 0.002207 d : 0.018436 dxz : 0.004288 dyz : 0.001400 dx2y2 : 0.005396 dxy : 0.005145 3 C s : 2.979282 s : 2.979282 pz : 0.895862 p : 2.753280 px : 0.985952 py : 0.871467 dz2 : 0.007314 d : 0.110951 dxz : 0.009825 dyz : 0.024593 dx2y2 : 0.021405 dxy : 0.047814 4 C s : 3.124202 s : 3.124202 pz : 1.150573 p : 2.958751 px : 0.875751 py : 0.932427 dz2 : 0.005219 d : 0.049333 dxz : 0.010263 dyz : 0.005684 dx2y2 : 0.016147 dxy : 0.012020 5 C s : 3.021624 s : 3.021624 pz : 1.014904 p : 2.865858 px : 0.835785 py : 1.015168 dz2 : 0.006306 d : 0.076779 dxz : 0.016846 dyz : 0.009473 dx2y2 : 0.023865 dxy : 0.020288 6 N s : 3.362685 s : 3.362685 pz : 1.497431 p : 3.660320 px : 1.123807 py : 1.039082 dz2 : 0.002133 d : 0.023601 dxz : 0.005632 dyz : 0.002904 dx2y2 : 0.006473 dxy : 0.006459 7 C s : 3.110045 s : 3.110045 pz : 1.004766 p : 2.703384 px : 0.876619 py : 0.821999 dz2 : 0.005379 d : 0.067572 dxz : 0.005976 dyz : 0.013840 dx2y2 : 0.024642 dxy : 0.017735 8 N s : 3.537025 s : 3.537025 pz : 1.195563 p : 3.568566 px : 0.979121 py : 1.393883 dz2 : 0.003475 d : 0.029155 dxz : 0.003969 dyz : 0.005672 dx2y2 : 0.005592 dxy : 0.010446 9 H s : 0.940716 s : 0.940716 pz : 0.005232 p : 0.021826 px : 0.014577 py : 0.002017 10 O s : 3.730560 s : 3.730560 pz : 1.443269 p : 4.443054 px : 1.366045 py : 1.633741 dz2 : 0.002171 d : 0.017529 dxz : 0.004717 dyz : 0.001024 dx2y2 : 0.004699 dxy : 0.004916 11 O s : 3.711275 s : 3.711275 pz : 1.417998 p : 4.446991 px : 1.713961 py : 1.315032 dz2 : 0.002031 d : 0.017061 dxz : 0.000106 dyz : 0.005334 dx2y2 : 0.005777 dxy : 0.003813 12 H s : 0.812795 s : 0.812795 pz : 0.011328 p : 0.043075 px : 0.009586 py : 0.022161 13 H s : 0.809786 s : 0.809786 pz : 0.011327 p : 0.042628 px : 0.006165 py : 0.025136 14 H s : 0.809557 s : 0.809557 pz : 0.010007 p : 0.041441 px : 0.019708 py : 0.011726 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.000448 1 C : 0.057165 2 N : 0.032493 3 C : 0.033159 4 C : -0.106558 5 C : 0.004022 6 N : 0.105424 7 C : 0.035672 8 N : -0.123791 9 H : 0.030181 10 O : -0.194754 11 O : -0.189131 12 H : 0.106632 13 H : 0.106396 14 H : 0.102642 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 3.088776 s : 3.088776 pz : 1.519553 p : 3.862823 px : 1.177009 py : 1.166261 dz2 : 0.005497 d : 0.047953 dxz : 0.003582 dyz : 0.005896 dx2y2 : 0.015146 dxy : 0.017831 1 C s : 2.812717 s : 2.812717 pz : 0.913719 p : 2.837788 px : 0.980903 py : 0.943166 dz2 : 0.019477 d : 0.292330 dxz : 0.048460 dyz : 0.033354 dx2y2 : 0.098362 dxy : 0.092676 2 N s : 3.053146 s : 3.053146 pz : 1.528144 p : 3.861805 px : 1.164129 py : 1.169532 dz2 : 0.004909 d : 0.052555 dxz : 0.008819 dyz : 0.002915 dx2y2 : 0.018570 dxy : 0.017342 3 C s : 2.833178 s : 2.833178 pz : 0.893500 p : 2.871566 px : 0.971121 py : 1.006945 dz2 : 0.016907 d : 0.262097 dxz : 0.020864 dyz : 0.048761 dx2y2 : 0.054337 dxy : 0.121228 4 C s : 2.849067 s : 2.849067 pz : 1.127328 p : 3.127410 px : 0.951480 py : 1.048603 dz2 : 0.012504 d : 0.130080 dxz : 0.021519 dyz : 0.012270 dx2y2 : 0.050493 dxy : 0.033295 5 C s : 2.824110 s : 2.824110 pz : 1.002369 p : 2.989872 px : 0.951616 py : 1.035887 dz2 : 0.013951 d : 0.181996 dxz : 0.032876 dyz : 0.020530 dx2y2 : 0.062397 dxy : 0.052243 6 N s : 3.043777 s : 3.043777 pz : 1.445089 p : 3.789509 px : 1.179370 py : 1.165050 dz2 : 0.004131 d : 0.061290 dxz : 0.011596 dyz : 0.005610 dx2y2 : 0.020473 dxy : 0.019479 7 C s : 2.862565 s : 2.862565 pz : 1.001190 p : 2.946447 px : 1.016353 py : 0.928904 dz2 : 0.011451 d : 0.155316 dxz : 0.009655 dyz : 0.029220 dx2y2 : 0.057556 dxy : 0.047434 8 N s : 3.251625 s : 3.251625 pz : 1.201628 p : 3.811927 px : 1.119700 py : 1.490599 dz2 : 0.006903 d : 0.060240 dxz : 0.008890 dyz : 0.007130 dx2y2 : 0.011511 dxy : 0.025806 9 H s : 0.900929 s : 0.900929 pz : 0.015811 p : 0.068890 px : 0.044594 py : 0.008486 10 O s : 3.554135 s : 3.554135 pz : 1.451012 p : 4.609848 px : 1.481577 py : 1.677259 dz2 : 0.004235 d : 0.030771 dxz : 0.006876 dyz : 0.001493 dx2y2 : 0.008763 dxy : 0.009404 11 O s : 3.556294 s : 3.556294 pz : 1.425956 p : 4.602899 px : 1.740918 py : 1.436025 dz2 : 0.004171 d : 0.029937 dxz : 0.000154 dyz : 0.007376 dx2y2 : 0.012399 dxy : 0.005838 12 H s : 0.774311 s : 0.774311 pz : 0.033356 p : 0.119057 px : 0.025665 py : 0.060037 13 H s : 0.773127 s : 0.773127 pz : 0.035704 p : 0.120477 px : 0.015607 py : 0.069166 14 H s : 0.777936 s : 0.777936 pz : 0.032970 p : 0.119423 px : 0.055117 py : 0.031335 ***************************** * 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 N 7.1624 7.0000 -0.1624 3.1494 3.1494 0.0000 1 C 5.8614 6.0000 0.1386 4.3763 4.3763 -0.0000 2 N 7.0856 7.0000 -0.0856 3.2603 3.2603 -0.0000 3 C 5.8435 6.0000 0.1565 4.2753 4.2753 -0.0000 4 C 6.1323 6.0000 -0.1323 3.7366 3.7366 -0.0000 5 C 5.9643 6.0000 0.0357 4.0985 4.0985 0.0000 6 N 7.0466 7.0000 -0.0466 3.5066 3.5066 0.0000 7 C 5.8810 6.0000 0.1190 3.9681 3.9681 0.0000 8 N 7.1347 7.0000 -0.1347 3.1332 3.1332 -0.0000 9 H 0.9625 1.0000 0.0375 0.9961 0.9961 0.0000 10 O 8.1911 8.0000 -0.1911 2.3415 2.3415 -0.0000 11 O 8.1753 8.0000 -0.1753 2.3926 2.3926 -0.0000 12 H 0.8559 1.0000 0.1441 0.9966 0.9966 0.0000 13 H 0.8524 1.0000 0.1476 1.0115 1.0115 -0.0000 14 H 0.8510 1.0000 0.1490 1.0167 1.0167 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0578 B( 0-N , 3-C ) : 1.0356 B( 0-N , 14-H ) : 0.8905 B( 1-C , 2-N ) : 1.0697 B( 1-C , 10-O ) : 2.1297 B( 2-N , 5-C ) : 1.1413 B( 2-N , 13-H ) : 0.9002 B( 3-C , 4-C ) : 0.9928 B( 3-C , 11-O ) : 2.1791 B( 4-C , 5-C ) : 1.3179 B( 4-C , 6-N ) : 1.1983 B( 5-C , 8-N ) : 1.4481 B( 6-N , 7-C ) : 1.2688 B( 6-N , 12-H ) : 0.9146 B( 7-C , 8-N ) : 1.5341 B( 7-C , 9-H ) : 0.9691 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 14 sec Total time .... 14.747 sec Sum of individual times .... 14.000 sec ( 94.9%) SCF preparation .... 0.050 sec ( 0.3%) Fock matrix formation .... 13.828 sec ( 93.8%) Startup .... 0.002 sec ( 0.0% of F) Split-RI-J .... 4.981 sec ( 36.0% of F) XC integration .... 9.503 sec ( 68.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 3.546 sec ( 37.3% of XC) Density eval. .... 2.021 sec ( 21.3% of XC) XC-Functional eval. .... 0.646 sec ( 6.8% of XC) XC-Potential eval. .... 2.910 sec ( 30.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.014 sec ( 0.1%) Total Energy calculation .... 0.002 sec ( 0.0%) Population analysis .... 0.005 sec ( 0.0%) Orbital Transformation .... 0.009 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.049 sec ( 0.3%) SOSCF solution .... 0.043 sec ( 0.3%) Finished LeanSCF after 14.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 18.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.017892970 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -561.457565070563 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.2 sec) XC gradient ... done ( 4.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000270399 0.000123001 -0.000022727 2 C : 0.000369530 -0.000149318 -0.000078137 3 N : 0.000205841 -0.000271966 -0.000070342 4 C : 0.000129025 0.000390929 0.000038042 5 C : -0.000246190 0.000036969 0.000042813 6 C : -0.000462697 -0.000062172 0.000060902 7 N : -0.000335443 -0.000026725 0.000046926 8 C : -0.000069483 -0.000062271 0.000001401 9 N : -0.000315267 -0.000256217 0.000010044 10 H : -0.000079954 -0.000018995 0.000009272 11 O : 0.000330982 -0.000151298 -0.000072695 12 O : 0.000112371 0.000436886 0.000047175 13 H : -0.000118611 0.000120570 0.000035739 14 H : 0.000053762 -0.000201343 -0.000038264 15 H : 0.000155735 0.000091949 -0.000010148 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 ... 0.0012564040 RMS gradient ... 0.0001872936 MAX gradient ... 0.0004626966 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000025697 0.000023613 -0.000032641 2 C : 0.000061488 -0.000012392 -0.000022278 3 N : -0.000007940 -0.000009090 0.000093300 4 C : 0.000042458 0.000013652 0.000035113 5 C : -0.000037176 -0.000064470 -0.000001931 6 C : 0.000027725 0.000018585 -0.000018826 7 N : -0.000052831 0.000011347 0.000008633 8 C : 0.000066008 0.000058152 -0.000002483 9 N : -0.000041274 -0.000015470 -0.000017229 10 H : 0.000000416 -0.000031760 -0.000001291 11 O : -0.000038563 0.000006400 0.000003406 12 O : -0.000016080 -0.000011022 -0.000019904 13 H : 0.000024215 0.000010837 0.000004863 14 H : -0.000005377 0.000009852 -0.000041984 15 H : 0.000002630 -0.000008236 0.000013254 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000573398 0.0000079365 -0.0000465139 Norm of the Cartesian gradient ... 0.0002120594 RMS gradient ... 0.0000316120 MAX gradient ... 0.0000933004 ------- TIMINGS ------- Total SCF gradient time .... 5.728 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.171 sec ( 3.0%) RI-J Coulomb gradient .... 1.172 sec ( 20.5%) XC gradient .... 4.355 sec ( 76.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.0 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 .... 15 Number of internal coordinates .... 77 Current Energy .... -561.457565071 Eh Current gradient norm .... 0.000212059 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 .... 0.999997276 Lowest eigenvalues of augmented Hessian: -0.000000155 0.018753009 0.020509595 0.021036488 0.022758015 Length of the computed step .... 0.002334092 The final length of the internal step .... 0.002334092 Converting the step to Cartesian space: Initial RMS(Int)= 0.0002659944 Transforming coordinates: Iter 0: RMS(Cart)= 0.0002588757 RMS(Int)= 0.7160170641 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0000142469 0.0001000000 YES MAX gradient 0.0000475206 0.0003000000 YES RMS step 0.0002659944 0.0020000000 YES MAX step 0.0008340912 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0000 Max(Angles) 0.01 Max(Dihed) 0.05 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,N 0) 1.4073 0.000010 -0.0000 1.4073 2. B(N 2,C 1) 1.3976 0.000013 -0.0000 1.3975 3. B(C 3,N 0) 1.4175 -0.000010 0.0000 1.4175 4. B(C 4,C 3) 1.4460 0.000018 -0.0000 1.4460 5. B(C 5,C 4) 1.3956 -0.000024 0.0000 1.3956 6. B(C 5,N 2) 1.3758 -0.000009 0.0000 1.3758 7. B(N 6,C 4) 1.3810 -0.000002 0.0000 1.3810 8. B(C 7,N 6) 1.3654 -0.000021 0.0000 1.3655 9. B(N 8,C 7) 1.3345 -0.000005 0.0000 1.3345 10. B(N 8,C 5) 1.3613 0.000007 -0.0000 1.3613 11. B(H 9,C 7) 1.0975 0.000003 -0.0000 1.0975 12. B(O 10,C 1) 1.2208 -0.000038 0.0000 1.2208 13. B(O 11,C 3) 1.2267 -0.000014 0.0000 1.2267 14. B(H 12,N 6) 1.0211 0.000000 -0.0000 1.0211 15. B(H 13,N 2) 1.0212 -0.000004 0.0000 1.0213 16. B(H 14,N 0) 1.0241 -0.000003 0.0000 1.0241 17. A(C 1,N 0,H 14) 113.95 -0.000004 0.00 113.95 18. A(C 1,N 0,C 3) 130.51 -0.000002 0.00 130.51 19. A(C 3,N 0,H 14) 115.54 0.000006 -0.00 115.54 20. A(N 0,C 1,N 2) 113.87 -0.000010 0.00 113.87 21. A(N 0,C 1,O 10) 122.88 0.000016 -0.00 122.88 22. A(N 2,C 1,O 10) 123.25 -0.000005 0.00 123.25 23. A(C 5,N 2,H 13) 121.12 -0.000002 0.00 121.12 24. A(C 1,N 2,H 13) 117.07 -0.000006 0.00 117.07 25. A(C 1,N 2,C 5) 121.81 0.000008 -0.00 121.81 26. A(N 0,C 3,C 4) 109.40 0.000005 -0.00 109.40 27. A(C 4,C 3,O 11) 128.10 -0.000019 0.00 128.10 28. A(N 0,C 3,O 11) 122.50 0.000014 -0.00 122.50 29. A(C 3,C 4,N 6) 131.92 -0.000025 0.00 131.93 30. A(C 3,C 4,C 5) 123.59 -0.000004 0.00 123.59 31. A(C 5,C 4,N 6) 104.48 0.000029 -0.00 104.48 32. A(N 2,C 5,C 4) 120.82 0.000004 -0.00 120.82 33. A(C 4,C 5,N 8) 111.91 -0.000014 0.00 111.91 34. A(N 2,C 5,N 8) 127.27 0.000010 -0.00 127.27 35. A(C 7,N 6,H 12) 128.27 0.000040 -0.01 128.26 36. A(C 4,N 6,H 12) 124.98 -0.000009 0.00 124.98 37. A(C 4,N 6,C 7) 106.75 -0.000031 0.00 106.76 38. A(N 8,C 7,H 9) 124.92 -0.000048 0.01 124.92 39. A(N 6,C 7,H 9) 122.19 0.000019 -0.00 122.19 40. A(N 6,C 7,N 8) 112.89 0.000028 -0.00 112.89 41. A(C 5,N 8,C 7) 103.97 -0.000012 0.00 103.97 42. D(N 2,C 1,N 0,H 14) 179.95 -0.000003 0.01 179.96 43. D(O 10,C 1,N 0,C 3) 179.91 -0.000000 -0.00 179.91 44. D(N 2,C 1,N 0,C 3) -0.09 0.000004 -0.01 -0.10 45. D(O 10,C 1,N 0,H 14) -0.05 -0.000008 0.02 -0.03 46. D(C 5,N 2,C 1,N 0) 0.14 0.000008 -0.02 0.12 47. D(H 13,N 2,C 1,O 10) -0.20 -0.000017 0.04 -0.16 48. D(C 5,N 2,C 1,O 10) -179.86 0.000012 -0.03 -179.89 49. D(H 13,N 2,C 1,N 0) 179.80 -0.000021 0.05 179.85 50. D(O 11,C 3,N 0,H 14) 0.02 0.000014 -0.04 -0.02 51. D(O 11,C 3,N 0,C 1) -179.94 0.000007 -0.02 -179.96 52. D(C 4,C 3,N 0,H 14) 179.99 -0.000002 0.01 180.00 53. D(C 4,C 3,N 0,C 1) 0.03 -0.000009 0.03 0.06 54. D(N 6,C 4,C 3,N 0) -179.95 0.000007 -0.02 -179.97 55. D(C 5,C 4,C 3,O 11) 179.94 -0.000013 0.04 179.98 56. D(C 5,C 4,C 3,N 0) -0.02 0.000004 -0.01 -0.03 57. D(N 6,C 4,C 3,O 11) 0.02 -0.000010 0.03 0.05 58. D(N 8,C 5,C 4,N 6) 0.00 0.000007 -0.01 -0.01 59. D(N 2,C 5,C 4,N 6) -179.97 0.000004 -0.01 -179.98 60. D(N 2,C 5,C 4,C 3) 0.08 0.000007 -0.01 0.07 61. D(N 8,C 5,N 2,H 13) 0.23 0.000014 -0.03 0.20 62. D(N 8,C 5,N 2,C 1) 179.88 -0.000016 0.04 179.92 63. D(N 8,C 5,C 4,C 3) -179.94 0.000009 -0.02 -179.96 64. D(C 4,C 5,N 2,H 13) -179.79 0.000017 -0.04 -179.83 65. D(C 4,C 5,N 2,C 1) -0.14 -0.000013 0.03 -0.11 66. D(H 12,N 6,C 4,C 5) 179.98 -0.000003 0.01 179.99 67. D(H 12,N 6,C 4,C 3) -0.08 -0.000006 0.01 -0.07 68. D(C 7,N 6,C 4,C 5) -0.01 -0.000004 0.01 0.00 69. D(C 7,N 6,C 4,C 3) 179.93 -0.000006 0.01 179.95 70. D(H 9,C 7,N 6,C 4) 179.99 -0.000001 0.00 180.00 71. D(N 8,C 7,N 6,H 12) -179.98 -0.000001 0.00 -179.98 72. D(N 8,C 7,N 6,C 4) 0.01 -0.000001 0.00 0.01 73. D(H 9,C 7,N 6,H 12) 0.01 -0.000001 0.00 0.01 74. D(C 5,N 8,C 7,H 9) -179.99 0.000005 -0.01 -180.00 75. D(C 5,N 8,C 7,N 6) -0.00 0.000005 -0.01 -0.01 76. D(C 7,N 8,C 5,C 4) -0.00 -0.000007 0.01 0.01 77. D(C 7,N 8,C 5,N 2) 179.98 -0.000005 0.01 179.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.248 %) Internal coordinates : 0.000 s ( 1.588 %) B/P matrices and projection : 0.001 s (26.276 %) Hessian update/contruction : 0.000 s (12.741 %) Making the step : 0.001 s (26.049 %) Converting the step to Cartesian: 0.000 s ( 3.440 %) Storing new data : 0.000 s ( 2.344 %) Checking convergence : 0.000 s ( 2.382 %) Final printing : 0.001 s (23.894 %) Total time : 0.003 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 1 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.505777 0.619423 -0.145919 C 1.704646 -0.754115 -0.378771 N 0.533913 -1.514399 -0.311838 C 0.320718 1.342814 0.139977 C -0.801346 0.431476 0.176346 C -0.687989 -0.942091 -0.043179 N -2.147342 0.633908 0.409602 C -2.750368 -0.587953 0.320747 N -1.891594 -1.571856 0.046149 H -3.830493 -0.718699 0.464806 O 2.801666 -1.233915 -0.617028 O 0.316348 2.556327 0.319089 H -2.577580 1.538471 0.608057 H 0.621887 -2.518562 -0.475769 H 2.362966 1.177641 -0.194034 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.845506 1.170539 -0.275747 1 C 6.0000 0 12.011 3.221315 -1.425071 -0.715774 2 N 7.0000 0 14.007 1.008949 -2.861800 -0.589288 3 C 6.0000 0 12.011 0.606070 2.537551 0.264519 4 C 6.0000 0 12.011 -1.514325 0.815371 0.333246 5 C 6.0000 0 12.011 -1.300112 -1.780294 -0.081597 6 N 7.0000 0 14.007 -4.057888 1.197913 0.774036 7 C 6.0000 0 12.011 -5.197443 -1.111070 0.606124 8 N 7.0000 0 14.007 -3.574595 -2.970377 0.087209 9 H 1.0000 0 1.008 -7.238583 -1.358144 0.878356 10 O 8.0000 0 15.999 5.294381 -2.331762 -1.166015 11 O 8.0000 0 15.999 0.597811 4.830758 0.602991 12 H 1.0000 0 1.008 -4.870919 2.907290 1.149061 13 H 1.0000 0 1.008 1.175196 -4.759393 -0.899072 14 H 1.0000 0 1.008 4.465360 2.225419 -0.366671 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.407258042391 0.00000000 0.00000000 N 2 1 0 1.397543885527 113.87055225 0.00000000 C 1 2 3 1.417531315773 130.51167700 359.90081093 C 4 1 2 1.445990527876 109.40036562 0.05566765 C 3 2 1 1.375776099903 121.80721094 0.12030696 N 5 4 1 1.380975243549 131.92749337 180.03108235 C 7 5 4 1.365459806009 106.75503046 179.94624069 N 8 7 5 1.334527243005 112.88807543 0.00000000 H 8 7 5 1.097504650639 122.18776390 179.99583094 O 2 1 3 1.220830044364 122.87936080 180.01001574 O 4 1 2 1.226668142982 122.49817012 180.03901943 H 7 5 4 1.021137992183 124.98332219 359.93458117 H 3 2 1 1.021252509056 117.06882503 179.84741673 H 1 2 3 1.024059111898 113.95242539 179.96026180 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.659332299877 0.00000000 0.00000000 N 2 1 0 2.640975203782 113.87055225 0.00000000 C 1 2 3 2.678745973069 130.51167700 359.90081093 C 4 1 2 2.732526089930 109.40036562 0.05566765 C 3 2 1 2.599840050410 121.80721094 0.12030696 N 5 4 1 2.609665008034 131.92749337 180.03108235 C 7 5 4 2.580345080235 106.75503046 179.94624069 N 8 7 5 2.521891007536 112.88807543 0.00000000 H 8 7 5 2.073983220413 122.18776390 179.99583094 O 2 1 3 2.307034439911 122.87936080 180.01001574 O 4 1 2 2.318066847441 122.49817012 180.03901943 H 7 5 4 1.929671150168 124.98332219 359.93458117 H 3 2 1 1.929887555696 117.06882503 179.84741673 H 1 2 3 1.935191266435 113.95242539 179.96026180 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 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} Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 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} Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 ------------------------------------------------------------------------------ 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 ... 15 Number of basis functions ... 174 Number of shells ... 78 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 583 # of shells in Aux-J ... 185 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 3081 Shell pairs after pre-screening ... 2792 Total number of primitive shell pairs ... 11783 Primitive shell pairs kept ... 7571 la=0 lb=0: 761 shell pairs la=1 lb=0: 984 shell pairs la=1 lb=1: 333 shell pairs la=2 lb=0: 388 shell pairs la=2 lb=1: 265 shell pairs la=2 lb=2: 61 shell pairs Checking whether 4 symmetric matrices of dimension 174 fit in memory :Max Core in MB = 4096.00 MB in use = 7.24 MB left = 4088.76 MB needed = 0.46 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 592.994323284077 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.443e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 79219 Total number of batches ... 1246 Average number of points per batch ... 63 Average number of grid points per atom ... 5281 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 33.1 MB ------------------------------------------------------------------------------- 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 .... 583 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 78 Basis Dimension Dim .... 174 Nuclear Repulsion ENuc .... 592.9943232841 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 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 12.3 MB ------------------------------------------------------------------------------------------- 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 -561.4396718406559330 0.00e+00 1.21e-05 3.02e-04 1.97e-05 1.0 *** Restarting incremental Fock matrix formation *** 2 -561.4396722160512354 -3.75e-07 4.33e-06 8.56e-05 1.80e-05 1.0 3 -561.4396722424959307 -2.64e-08 2.31e-06 6.62e-05 1.03e-05 0.7 4 -561.4396722334485048 9.05e-09 1.87e-06 4.73e-05 2.41e-05 0.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -561.43967224655046 Eh -15277.55018 eV Components: Nuclear Repulsion : 592.99432328407750 Eh 16136.19588 eV Electronic Energy : -1154.43399553062795 Eh -31413.74606 eV One Electron Energy: -1940.51038359718950 Eh -52803.97204 eV Two Electron Energy: 786.07638806656155 Eh 21390.22598 eV Virial components: Potential Energy : -1117.90339992870599 Eh -30419.69802 eV Kinetic Energy : 556.46372768215554 Eh 15142.14784 eV Virial Ratio : 2.00894208250576 DFT components: N(Alpha) : 38.999996285334 electrons N(Beta) : 38.999996285334 electrons N(Total) : 77.999992570669 electrons E(X) : -70.114434387473 Eh E(C) : -2.683748034002 Eh E(XC) : -72.798182421475 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.0474e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.7282e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8654e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3935e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4061e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.5528e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.740531 -509.9558 1 2.0000 -18.735936 -509.8307 2 2.0000 -14.085818 -383.2946 3 2.0000 -14.060818 -382.6143 4 2.0000 -14.049796 -382.3144 5 2.0000 -14.007389 -381.1604 6 2.0000 -10.036115 -273.0966 7 2.0000 -10.014373 -272.5049 8 2.0000 -9.983934 -271.6767 9 2.0000 -9.982610 -271.6406 10 2.0000 -9.948078 -270.7010 11 2.0000 -0.976213 -26.5641 12 2.0000 -0.956402 -26.0250 13 2.0000 -0.942682 -25.6517 14 2.0000 -0.880849 -23.9691 15 2.0000 -0.838526 -22.8174 16 2.0000 -0.812623 -22.1126 17 2.0000 -0.708275 -19.2731 18 2.0000 -0.620817 -16.8933 19 2.0000 -0.608170 -16.5491 20 2.0000 -0.582858 -15.8604 21 2.0000 -0.570696 -15.5294 22 2.0000 -0.520146 -14.1539 23 2.0000 -0.485735 -13.2175 24 2.0000 -0.450500 -12.2587 25 2.0000 -0.444876 -12.1057 26 2.0000 -0.427223 -11.6253 27 2.0000 -0.412988 -11.2380 28 2.0000 -0.401279 -10.9194 29 2.0000 -0.378927 -10.3111 30 2.0000 -0.369694 -10.0599 31 2.0000 -0.367520 -10.0007 32 2.0000 -0.313768 -8.5381 33 2.0000 -0.267493 -7.2788 34 2.0000 -0.264942 -7.2094 35 2.0000 -0.249221 -6.7817 36 2.0000 -0.246525 -6.7083 37 2.0000 -0.220410 -5.9977 38 2.0000 -0.207182 -5.6377 39 0.0000 -0.071902 -1.9565 40 0.0000 -0.019085 -0.5193 41 0.0000 -0.011130 -0.3029 42 0.0000 0.015554 0.4233 43 0.0000 0.035425 0.9640 44 0.0000 0.055744 1.5169 45 0.0000 0.063902 1.7389 46 0.0000 0.091908 2.5009 47 0.0000 0.113963 3.1011 48 0.0000 0.131517 3.5788 49 0.0000 0.154086 4.1929 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.162346 1 C : 0.138611 2 N : -0.085545 3 C : 0.156481 4 C : -0.132242 5 C : 0.035731 6 N : -0.046639 7 C : 0.119041 8 N : -0.134756 9 H : 0.037457 10 O : -0.191167 11 O : -0.175339 12 H : 0.144122 13 H : 0.147586 14 H : 0.149005 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.402478 s : 3.402478 pz : 1.575301 p : 3.743411 px : 1.111223 py : 1.056887 dz2 : 0.002183 d : 0.016457 dxz : 0.001702 dyz : 0.002760 dx2y2 : 0.004714 dxy : 0.005098 1 C s : 2.989300 s : 2.989300 pz : 0.915714 p : 2.743389 px : 0.883872 py : 0.943803 dz2 : 0.009084 d : 0.128700 dxz : 0.024517 dyz : 0.016107 dx2y2 : 0.040593 dxy : 0.038399 2 N s : 3.359754 s : 3.359754 pz : 1.580473 p : 3.707356 px : 1.057601 py : 1.069282 dz2 : 0.002208 d : 0.018436 dxz : 0.004289 dyz : 0.001398 dx2y2 : 0.005396 dxy : 0.005145 3 C s : 2.979287 s : 2.979287 pz : 0.895870 p : 2.753282 px : 0.985962 py : 0.871449 dz2 : 0.007318 d : 0.110950 dxz : 0.009828 dyz : 0.024589 dx2y2 : 0.021404 dxy : 0.047811 4 C s : 3.124200 s : 3.124200 pz : 1.150538 p : 2.958711 px : 0.875762 py : 0.932411 dz2 : 0.005219 d : 0.049332 dxz : 0.010262 dyz : 0.005684 dx2y2 : 0.016148 dxy : 0.012019 5 C s : 3.021632 s : 3.021632 pz : 1.014868 p : 2.865860 px : 0.835809 py : 1.015183 dz2 : 0.006308 d : 0.076777 dxz : 0.016845 dyz : 0.009474 dx2y2 : 0.023864 dxy : 0.020287 6 N s : 3.362701 s : 3.362701 pz : 1.497445 p : 3.660337 px : 1.123799 py : 1.039092 dz2 : 0.002134 d : 0.023601 dxz : 0.005632 dyz : 0.002904 dx2y2 : 0.006473 dxy : 0.006459 7 C s : 3.110046 s : 3.110046 pz : 1.004770 p : 2.703344 px : 0.876607 py : 0.821967 dz2 : 0.005378 d : 0.067569 dxz : 0.005976 dyz : 0.013839 dx2y2 : 0.024641 dxy : 0.017734 8 N s : 3.537018 s : 3.537018 pz : 1.195552 p : 3.568585 px : 0.979123 py : 1.393910 dz2 : 0.003474 d : 0.029154 dxz : 0.003968 dyz : 0.005672 dx2y2 : 0.005592 dxy : 0.010447 9 H s : 0.940717 s : 0.940717 pz : 0.005233 p : 0.021826 px : 0.014577 py : 0.002016 10 O s : 3.730575 s : 3.730575 pz : 1.443302 p : 4.443064 px : 1.366021 py : 1.633741 dz2 : 0.002171 d : 0.017528 dxz : 0.004717 dyz : 0.001024 dx2y2 : 0.004699 dxy : 0.004917 11 O s : 3.711281 s : 3.711281 pz : 1.417950 p : 4.446997 px : 1.713985 py : 1.315063 dz2 : 0.002032 d : 0.017061 dxz : 0.000106 dyz : 0.005334 dx2y2 : 0.005776 dxy : 0.003812 12 H s : 0.812803 s : 0.812803 pz : 0.011327 p : 0.043075 px : 0.009588 py : 0.022159 13 H s : 0.809786 s : 0.809786 pz : 0.011324 p : 0.042628 px : 0.006165 py : 0.025139 14 H s : 0.809554 s : 0.809554 pz : 0.010006 p : 0.041440 px : 0.019708 py : 0.011726 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.000457 1 C : 0.057151 2 N : 0.032509 3 C : 0.033160 4 C : -0.106554 5 C : 0.004036 6 N : 0.105417 7 C : 0.035699 8 N : -0.123803 9 H : 0.030180 10 O : -0.194777 11 O : -0.189143 12 H : 0.106625 13 H : 0.106399 14 H : 0.102645 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 3.088777 s : 3.088777 pz : 1.519567 p : 3.862814 px : 1.176981 py : 1.166265 dz2 : 0.005498 d : 0.047953 dxz : 0.003581 dyz : 0.005897 dx2y2 : 0.015146 dxy : 0.017832 1 C s : 2.812719 s : 2.812719 pz : 0.913721 p : 2.837805 px : 0.980910 py : 0.943175 dz2 : 0.019472 d : 0.292325 dxz : 0.048464 dyz : 0.033350 dx2y2 : 0.098365 dxy : 0.092675 2 N s : 3.053145 s : 3.053145 pz : 1.528169 p : 3.861790 px : 1.164125 py : 1.169497 dz2 : 0.004911 d : 0.052555 dxz : 0.008820 dyz : 0.002910 dx2y2 : 0.018572 dxy : 0.017342 3 C s : 2.833179 s : 2.833179 pz : 0.893514 p : 2.871567 px : 0.971129 py : 1.006924 dz2 : 0.016912 d : 0.262094 dxz : 0.020868 dyz : 0.048757 dx2y2 : 0.054331 dxy : 0.121226 4 C s : 2.849068 s : 2.849068 pz : 1.127317 p : 3.127407 px : 0.951489 py : 1.048601 dz2 : 0.012504 d : 0.130078 dxz : 0.021519 dyz : 0.012269 dx2y2 : 0.050494 dxy : 0.033292 5 C s : 2.824115 s : 2.824115 pz : 1.002358 p : 2.989856 px : 0.951614 py : 1.035884 dz2 : 0.013953 d : 0.181992 dxz : 0.032875 dyz : 0.020532 dx2y2 : 0.062393 dxy : 0.052239 6 N s : 3.043785 s : 3.043785 pz : 1.445098 p : 3.789509 px : 1.179366 py : 1.165044 dz2 : 0.004132 d : 0.061289 dxz : 0.011595 dyz : 0.005610 dx2y2 : 0.020472 dxy : 0.019480 7 C s : 2.862571 s : 2.862571 pz : 1.001192 p : 2.946422 px : 1.016349 py : 0.928881 dz2 : 0.011448 d : 0.155309 dxz : 0.009654 dyz : 0.029218 dx2y2 : 0.057554 dxy : 0.047434 8 N s : 3.251618 s : 3.251618 pz : 1.201615 p : 3.811946 px : 1.119700 py : 1.490631 dz2 : 0.006903 d : 0.060238 dxz : 0.008889 dyz : 0.007131 dx2y2 : 0.011509 dxy : 0.025808 9 H s : 0.900929 s : 0.900929 pz : 0.015813 p : 0.068891 px : 0.044593 py : 0.008485 10 O s : 3.554149 s : 3.554149 pz : 1.451033 p : 4.609858 px : 1.481563 py : 1.677262 dz2 : 0.004236 d : 0.030770 dxz : 0.006873 dyz : 0.001492 dx2y2 : 0.008763 dxy : 0.009405 11 O s : 3.556301 s : 3.556301 pz : 1.425932 p : 4.602905 px : 1.740943 py : 1.436029 dz2 : 0.004170 d : 0.029937 dxz : 0.000155 dyz : 0.007380 dx2y2 : 0.012396 dxy : 0.005836 12 H s : 0.774318 s : 0.774318 pz : 0.033354 p : 0.119057 px : 0.025669 py : 0.060034 13 H s : 0.773126 s : 0.773126 pz : 0.035695 p : 0.120475 px : 0.015607 py : 0.069173 14 H s : 0.777934 s : 0.777934 pz : 0.032970 p : 0.119421 px : 0.055118 py : 0.031333 ***************************** * 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 N 7.1623 7.0000 -0.1623 3.1494 3.1494 0.0000 1 C 5.8614 6.0000 0.1386 4.3763 4.3763 -0.0000 2 N 7.0855 7.0000 -0.0855 3.2603 3.2603 -0.0000 3 C 5.8435 6.0000 0.1565 4.2753 4.2753 0.0000 4 C 6.1322 6.0000 -0.1322 3.7365 3.7365 -0.0000 5 C 5.9643 6.0000 0.0357 4.0985 4.0985 0.0000 6 N 7.0466 7.0000 -0.0466 3.5066 3.5066 -0.0000 7 C 5.8810 6.0000 0.1190 3.9681 3.9681 0.0000 8 N 7.1348 7.0000 -0.1348 3.1332 3.1332 0.0000 9 H 0.9625 1.0000 0.0375 0.9961 0.9961 0.0000 10 O 8.1912 8.0000 -0.1912 2.3415 2.3415 -0.0000 11 O 8.1753 8.0000 -0.1753 2.3926 2.3926 0.0000 12 H 0.8559 1.0000 0.1441 0.9966 0.9966 -0.0000 13 H 0.8524 1.0000 0.1476 1.0115 1.0115 -0.0000 14 H 0.8510 1.0000 0.1490 1.0167 1.0167 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0578 B( 0-N , 3-C ) : 1.0356 B( 0-N , 14-H ) : 0.8905 B( 1-C , 2-N ) : 1.0697 B( 1-C , 10-O ) : 2.1296 B( 2-N , 5-C ) : 1.1413 B( 2-N , 13-H ) : 0.9002 B( 3-C , 4-C ) : 0.9929 B( 3-C , 11-O ) : 2.1791 B( 4-C , 5-C ) : 1.3178 B( 4-C , 6-N ) : 1.1983 B( 5-C , 8-N ) : 1.4482 B( 6-N , 7-C ) : 1.2688 B( 6-N , 12-H ) : 0.9146 B( 7-C , 8-N ) : 1.5340 B( 7-C , 9-H ) : 0.9691 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 4 sec Total time .... 4.168 sec Sum of individual times .... 3.433 sec ( 82.4%) SCF preparation .... 0.050 sec ( 1.2%) Fock matrix formation .... 3.347 sec ( 80.3%) Startup .... 0.001 sec ( 0.0% of F) Split-RI-J .... 1.364 sec ( 40.7% of F) XC integration .... 2.662 sec ( 79.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.974 sec ( 36.6% of XC) Density eval. .... 0.590 sec ( 22.2% of XC) XC-Functional eval. .... 0.179 sec ( 6.7% of XC) XC-Potential eval. .... 0.813 sec ( 30.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.002 sec ( 0.1%) Total Energy calculation .... 0.001 sec ( 0.0%) Population analysis .... 0.008 sec ( 0.2%) Orbital Transformation .... 0.005 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.005 sec ( 0.1%) SOSCF solution .... 0.015 sec ( 0.4%) Finished LeanSCF after 4.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 18.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.017892921 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -561.457565167897 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 15 Number of basis functions ... 174 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 ... -0.101440 -0.138715 -0.022421 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 : -561.4396722465504581 Eh Basis : AO X Y Z Electronic contribution: 1.464855698 0.276909054 -0.179732729 Nuclear contribution : -2.972265048 -0.200209833 0.418860440 ----------------------------------------- Total Dipole Moment : -1.507409350 0.076699221 0.239127711 ----------------------------------------- Magnitude (a.u.) : 1.528184472 Magnitude (Debye) : 3.884336234 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.063168 0.036930 0.023305 Rotational constants in MHz : 1893.715074 1107.138215 698.669507 Dipole components along the rotational axes: x,y,z [a.u.] : 1.528076 -0.018230 -0.000804 x,y,z [Debye]: 3.884059 -0.046337 -0.002044 Dipole moment calculation done in 0.1 sec Maximum memory used throughout the entire PROP-calculation: 10.3 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. 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.70019 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. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 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 ... 27.379 sec (= 0.456 min) Startup calculation ... 1.586 sec (= 0.026 min) 5.8 % SCF iterations ... 19.618 sec (= 0.327 min) 71.7 % Property calculations ... 0.298 sec (= 0.005 min) 1.1 % SCF Gradient evaluation ... 5.805 sec (= 0.097 min) 21.2 % Geometry relaxation ... 0.073 sec (= 0.001 min) 0.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 27 seconds 679 msec