***************** * 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: Mon Apr 20 12:27:23 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 40744 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theophyilline *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcJ-3 F. Jensen, Theor. Chem. Acc. 126, 371 (2010). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = orca_sscc.inp | 1> ! PBE pcJ-3 autoaux tightscf | 2> | 3> *xyzfile 0 1 orca_opt.xyz | 4> | 5> %eprnmr | 6> Nuclei = all H {ssall} | 7> end | 8> | 9> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.535186 0.659188 -0.092161 C 1.702351 -0.744459 -0.132371 N 0.538881 -1.523625 -0.074608 C 0.310004 1.382420 0.002297 C -0.805496 0.475123 0.053670 C -0.691143 -0.913181 0.017710 N -2.163623 0.711708 0.147088 C -2.774799 -0.508716 0.161813 N -1.910225 -1.521290 0.084557 C 0.677758 -2.973118 -0.113197 O 2.812366 -1.257783 -0.213613 O 0.256379 2.611584 0.032775 H 2.492861 2.497893 -0.106119 C 2.772829 1.431047 -0.152357 H -3.864860 -0.616028 0.230499 H 1.184472 -3.287175 -1.046726 H -0.335396 -3.409331 -0.062027 H 1.290105 -3.325433 0.740050 H 3.319548 1.212213 -1.090320 H 3.435069 1.163613 0.693859 H -2.592517 1.637171 0.193533 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.901081 1.245685 -0.174159 1 C 6.0000 0 12.011 3.216977 -1.406824 -0.250145 2 N 7.0000 0 14.007 1.018338 -2.879234 -0.140989 3 C 6.0000 0 12.011 0.585823 2.612395 0.004341 4 C 6.0000 0 12.011 -1.522167 0.897852 0.101422 5 C 6.0000 0 12.011 -1.306071 -1.725662 0.033467 6 N 7.0000 0 14.007 -4.088655 1.344933 0.277956 7 C 6.0000 0 12.011 -5.243610 -0.961334 0.305782 8 N 7.0000 0 14.007 -3.609802 -2.874821 0.159790 9 C 6.0000 0 12.011 1.280777 -5.618379 -0.213911 10 O 8.0000 0 15.999 5.314602 -2.376865 -0.403670 11 O 8.0000 0 15.999 0.484486 4.935179 0.061936 12 H 1.0000 0 1.008 4.710825 4.720334 -0.200536 13 C 6.0000 0 12.011 5.239887 2.704287 -0.287913 14 H 1.0000 0 1.008 -7.303527 -1.164124 0.435580 15 H 1.0000 0 1.008 2.238328 -6.211861 -1.978025 16 H 1.0000 0 1.008 -0.633807 -6.442702 -0.117214 17 H 1.0000 0 1.008 2.437945 -6.284158 1.398492 18 H 1.0000 0 1.008 6.273037 2.290751 -2.060406 19 H 1.0000 0 1.008 6.491340 2.198910 1.311203 20 H 1.0000 0 1.008 -4.899147 3.093805 0.365724 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.414137858179 0.00000000 0.00000000 N 2 1 0 1.401463042904 116.90637910 0.00000000 C 1 2 3 1.425853348950 127.36723952 0.05691260 C 4 1 2 1.438807590103 110.40748989 359.92174247 C 3 2 1 1.376271605039 119.87640418 359.94949748 N 5 4 1 1.381741051383 131.03256526 179.93371313 C 7 5 4 1.364986325344 106.72276388 180.14109448 N 8 7 5 1.333702664198 112.82589719 0.00000000 C 3 2 1 1.456641990710 118.22892553 180.03487742 O 2 1 3 1.225657004127 121.64466667 180.01789559 O 4 1 2 1.230710643492 123.07051018 179.92952564 H 1 2 3 2.073203392920 145.64076276 179.59068668 C 13 1 2 1.103938594934 42.29755976 0.54018426 H 8 7 5 1.097481943205 122.19649745 180.01078899 H 10 3 2 1.107640406850 110.37044150 300.68703685 H 10 3 2 1.104255938623 107.72132999 180.22330436 H 10 3 2 1.107756810244 110.41270922 59.80404129 H 14 13 1 1.107503757956 110.58639595 120.37523970 H 14 13 1 1.107323024511 110.67475097 239.65857296 H 7 5 4 1.021072458560 124.82900275 0.17991023 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.672333267568 0.00000000 0.00000000 N 2 1 0 2.648381337900 116.90637910 0.00000000 C 1 2 3 2.694472336650 127.36723952 0.05691260 C 4 1 2 2.718952304702 110.40748989 359.92174247 C 3 2 1 2.600776419416 119.87640418 359.94949748 N 5 4 1 2.611112175111 131.03256526 179.93371313 C 7 5 4 2.579450331448 106.72276388 180.14109448 N 8 7 5 2.520332779415 112.82589719 0.00000000 C 3 2 1 2.752654437611 118.22892553 180.03487742 O 2 1 3 2.316156071922 121.64466667 180.01789559 O 4 1 2 2.325706066302 123.07051018 179.92952564 H 1 2 3 3.917786632535 145.64076276 179.59068668 C 13 1 2 2.086141613090 42.29755976 0.54018426 H 8 7 5 2.073940309581 122.19649745 180.01078899 H 10 3 2 2.093137023811 110.37044150 300.68703685 H 10 3 2 2.086741305754 107.72132999 180.22330436 H 10 3 2 2.093356994348 110.41270922 59.80404129 H 14 13 1 2.092878794825 110.58639595 120.37523970 H 14 13 1 2.092537258111 110.67475097 239.65857296 H 7 5 4 1.929547309568 124.82900275 0.17991023 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 3 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 4 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} 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 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12H basis set group => 4 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12H basis set group => 4 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12H basis set group => 4 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12H basis set group => 4 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12H basis set group => 4 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 ------------------------------------------------------------------------------ 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 ... 21 Number of basis functions ... 1449 Number of shells ... 445 Maximum angular momentum ... 4 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 ... 7449 # of shells in Aux-J ... 1667 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 7449 # of shells in Aux-JK ... 1667 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 7449 # of shells in Aux-C ... 1667 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 445 => 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 ... 99235 Shell pairs after pre-screening ... 63608 Total number of primitive shell pairs ... 189778 Primitive shell pairs kept ... 94556 la=0 lb=0: 8560 shell pairs la=1 lb=0: 14452 shell pairs la=1 lb=1: 6144 shell pairs la=2 lb=0: 8959 shell pairs la=2 lb=1: 7645 shell pairs la=2 lb=2: 2413 shell pairs la=3 lb=0: 4560 shell pairs la=3 lb=1: 3940 shell pairs la=3 lb=2: 2440 shell pairs la=3 lb=3: 666 shell pairs la=4 lb=0: 1419 shell pairs la=4 lb=1: 1182 shell pairs la=4 lb=2: 755 shell pairs la=4 lb=3: 403 shell pairs la=4 lb=4: 70 shell pairs Checking whether 4 symmetric matrices of dimension 1449 fit in memory :Max Core in MB = 4096.00 MB in use = 85.71 MB left = 4010.29 MB needed = 32.06 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 7.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 8.6 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 8.3 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.748816558200 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.056e-06 Time for diagonalization ... 0.939 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.401 sec Total time needed ... 3.229 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 Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 108693 Total number of batches ... 1710 Average number of points per batch ... 63 Average number of grid points per atom ... 5176 Grids setup in 1.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 33.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 719.7 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 .... 7449 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 94 Basis Dimension Dim .... 1449 Nuclear Repulsion ENuc .... 811.7488165582 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 ( 6.9 sec) Making the grid ... done ( 0.6 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 4.8 sec) promolecular density results # of electrons = 93.996632677 EX = -80.674547408 EC = -3.193315730 EX+EC = -83.867863138 Transforming the Hamiltonian ... done ( 0.4 sec) Diagonalizing the Hamiltonian ... done ( 1.1 sec) Back transforming the eigenvectors ... done ( 0.2 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 14.2 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 16.5 sec Maximum memory used throughout the entire GUESS-calculation: 349.5 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 -640.2841120657419651 0.00e+00 3.26e-04 5.50e-02 3.04e-01 0.700 89.0 2 -640.4644695621132087 -1.80e-01 2.03e-04 1.82e-02 7.74e-02 0.700 79.9 ***Turning on AO-DIIS*** 3 -640.5109578178910397 -4.65e-02 9.66e-05 9.06e-03 3.32e-02 0.700 79.9 4 -640.5475877552639759 -3.66e-02 1.67e-04 1.87e-02 2.62e-02 0.000 78.1 5 -640.6334491976658683 -8.59e-02 5.35e-05 5.90e-03 9.32e-03 0.000 78.3 6 -640.6345245069173870 -1.08e-03 2.71e-05 3.38e-03 4.17e-03 0.000 75.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -640.6346327638016191 -1.08e-04 1.31e-05 1.68e-03 1.79e-03 72.5 *** Restarting incremental Fock matrix formation *** 8 -640.6346515675365936 -1.88e-05 1.08e-05 1.25e-03 1.33e-04 85.0 9 -640.6346516871917629 -1.20e-07 2.99e-06 3.26e-04 2.89e-04 66.4 10 -640.6346538951547700 -2.21e-06 3.70e-06 4.55e-04 1.50e-04 63.9 11 -640.6346528253016004 1.07e-06 1.03e-06 1.05e-04 2.10e-04 64.6 12 -640.6346541820253151 -1.36e-06 1.88e-06 2.07e-04 4.17e-05 61.0 13 -640.6346547289319915 -5.47e-07 6.45e-07 5.00e-05 4.76e-05 63.7 14 -640.6346543249212573 4.04e-07 6.80e-07 7.74e-05 1.69e-05 60.3 15 -640.6346540320023450 2.93e-07 3.52e-07 3.57e-05 2.91e-05 58.5 16 -640.6346547890811962 -7.57e-07 4.92e-07 5.57e-05 6.54e-06 59.1 17 -640.6346545929172862 1.96e-07 2.00e-07 2.11e-05 1.21e-05 59.2 18 -640.6346545687863454 2.41e-08 4.69e-07 4.18e-05 1.37e-06 62.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -640.63465457971870 Eh -17432.55521 eV Components: Nuclear Repulsion : 811.74881655820036 Eh 22088.80827 eV Electronic Energy : -1452.38347113791906 Eh -39521.36348 eV One Electron Energy: -2482.50021410341424 Eh -67552.26512 eV Two Electron Energy: 1030.11674296549518 Eh 28030.90164 eV Virial components: Potential Energy : -1278.40753936634360 Eh -34787.23770 eV Kinetic Energy : 637.77288478662490 Eh 17354.68249 eV Virial Ratio : 2.00448712991938 DFT components: N(Alpha) : 47.000069926370 electrons N(Beta) : 47.000069926370 electrons N(Total) : 94.000139852740 electrons E(X) : -81.924270570354 Eh E(C) : -3.189924780807 Eh E(XC) : -85.114195351161 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.4131e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.1805e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.6923e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7874e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3675e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1622e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.732397 -509.7344 1 2.0000 -18.728688 -509.6335 2 2.0000 -14.073510 -382.9597 3 2.0000 -14.057337 -382.5196 4 2.0000 -14.049323 -382.3015 5 2.0000 -14.001778 -381.0078 6 2.0000 -10.020737 -272.6781 7 2.0000 -10.001967 -272.1673 8 2.0000 -9.975954 -271.4595 9 2.0000 -9.972320 -271.3606 10 2.0000 -9.939415 -270.4652 11 2.0000 -9.929170 -270.1865 12 2.0000 -9.917235 -269.8617 13 2.0000 -0.988179 -26.8897 14 2.0000 -0.965144 -26.2629 15 2.0000 -0.954999 -25.9869 16 2.0000 -0.894670 -24.3452 17 2.0000 -0.861078 -23.4311 18 2.0000 -0.824556 -22.4373 19 2.0000 -0.724422 -19.7125 20 2.0000 -0.669581 -18.2202 21 2.0000 -0.651040 -17.7157 22 2.0000 -0.603141 -16.4123 23 2.0000 -0.597691 -16.2640 24 2.0000 -0.574204 -15.6249 25 2.0000 -0.545855 -14.8535 26 2.0000 -0.496943 -13.5225 27 2.0000 -0.470370 -12.7994 28 2.0000 -0.457616 -12.4524 29 2.0000 -0.438491 -11.9320 30 2.0000 -0.415998 -11.3199 31 2.0000 -0.415810 -11.3148 32 2.0000 -0.409950 -11.1553 33 2.0000 -0.408460 -11.1148 34 2.0000 -0.390683 -10.6310 35 2.0000 -0.380559 -10.3555 36 2.0000 -0.359773 -9.7899 37 2.0000 -0.353328 -9.6145 38 2.0000 -0.348250 -9.4764 39 2.0000 -0.348067 -9.4714 40 2.0000 -0.307577 -8.3696 41 2.0000 -0.273721 -7.4483 42 2.0000 -0.265852 -7.2342 43 2.0000 -0.251388 -6.8406 44 2.0000 -0.241724 -6.5776 45 2.0000 -0.226324 -6.1586 46 2.0000 -0.205536 -5.5929 47 0.0000 -0.077221 -2.1013 48 0.0000 -0.028270 -0.7693 49 0.0000 -0.027469 -0.7475 50 0.0000 -0.020364 -0.5541 51 0.0000 -0.009790 -0.2664 52 0.0000 0.005214 0.1419 53 0.0000 0.015088 0.4106 54 0.0000 0.021443 0.5835 55 0.0000 0.025671 0.6985 56 0.0000 0.034230 0.9315 57 0.0000 0.046230 1.2580 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.247878 1 C : 0.533786 2 N : -0.202467 3 C : 0.426065 4 C : 0.016981 5 C : 0.213497 6 N : -0.184636 7 C : 0.074465 8 N : -0.370607 9 C : -0.219349 10 O : -0.448817 11 O : -0.486009 12 H : 0.121147 13 C : -0.239329 14 H : 0.129925 15 H : 0.127722 16 H : 0.117499 17 H : 0.126969 18 H : 0.129767 19 H : 0.130949 20 H : 0.250320 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.492532 s : 3.492532 pz : 1.503069 p : 3.616362 px : 1.082863 py : 1.030430 dz2 : 0.010679 d : 0.130465 dxz : 0.023275 dyz : 0.015927 dx2y2 : 0.044614 dxy : 0.035970 f0 : 0.001382 f : 0.008060 f+1 : 0.000872 f-1 : 0.000876 f+2 : 0.000700 f-2 : 0.000792 f+3 : 0.002421 f-3 : 0.001018 g0 : 0.000016 g : 0.000458 g+1 : 0.000033 g-1 : 0.000031 g+2 : 0.000031 g-2 : 0.000031 g+3 : 0.000006 g-3 : 0.000068 g+4 : 0.000123 g-4 : 0.000121 1 C s : 2.951427 s : 2.951427 pz : 0.854817 p : 2.276353 px : 0.732824 py : 0.688712 dz2 : 0.008828 d : 0.216645 dxz : 0.060852 dyz : 0.038139 dx2y2 : 0.057120 dxy : 0.051707 f0 : 0.002501 f : 0.020211 f+1 : 0.001657 f-1 : 0.001317 f+2 : 0.002401 f-2 : 0.002548 f+3 : 0.006882 f-3 : 0.002905 g0 : 0.000054 g : 0.001578 g+1 : 0.000162 g-1 : 0.000102 g+2 : 0.000117 g-2 : 0.000123 g+3 : 0.000023 g-3 : 0.000199 g+4 : 0.000409 g-4 : 0.000390 2 N s : 3.479412 s : 3.479412 pz : 1.505894 p : 3.572184 px : 1.042893 py : 1.023398 dz2 : 0.010476 d : 0.142022 dxz : 0.020813 dyz : 0.023311 dx2y2 : 0.040407 dxy : 0.047015 f0 : 0.001447 f : 0.008353 f+1 : 0.000885 f-1 : 0.000908 f+2 : 0.000778 f-2 : 0.000776 f+3 : 0.002505 f-3 : 0.001054 g0 : 0.000017 g : 0.000495 g+1 : 0.000037 g-1 : 0.000037 g+2 : 0.000030 g-2 : 0.000035 g+3 : 0.000008 g-3 : 0.000072 g+4 : 0.000127 g-4 : 0.000132 3 C s : 3.010875 s : 3.010875 pz : 0.825728 p : 2.372662 px : 0.779751 py : 0.767182 dz2 : 0.007637 d : 0.172057 dxz : 0.026507 dyz : 0.056184 dx2y2 : 0.012835 dxy : 0.068894 f0 : 0.002200 f : 0.016965 f+1 : 0.001034 f-1 : 0.001541 f+2 : 0.002109 f-2 : 0.001800 f+3 : 0.005703 f-3 : 0.002578 g0 : 0.000044 g : 0.001376 g+1 : 0.000056 g-1 : 0.000162 g+2 : 0.000110 g-2 : 0.000087 g+3 : 0.000011 g-3 : 0.000188 g+4 : 0.000346 g-4 : 0.000372 4 C s : 3.181908 s : 3.181908 pz : 1.096696 p : 2.682199 px : 0.724207 py : 0.861296 dz2 : 0.008434 d : 0.103304 dxz : 0.040497 dyz : 0.022826 dx2y2 : 0.017719 dxy : 0.013828 f0 : 0.002381 f : 0.014866 f+1 : 0.001554 f-1 : 0.001026 f+2 : 0.002236 f-2 : 0.000799 f+3 : 0.003910 f-3 : 0.002959 g0 : 0.000029 g : 0.000742 g+1 : 0.000079 g-1 : 0.000040 g+2 : 0.000068 g-2 : 0.000037 g+3 : 0.000054 g-3 : 0.000072 g+4 : 0.000182 g-4 : 0.000181 5 C s : 3.104131 s : 3.104131 pz : 0.949462 p : 2.536786 px : 0.779535 py : 0.807789 dz2 : 0.005583 d : 0.127052 dxz : 0.048280 dyz : 0.029190 dx2y2 : 0.032863 dxy : 0.011137 f0 : 0.002597 f : 0.017542 f+1 : 0.001836 f-1 : 0.001085 f+2 : 0.002280 f-2 : 0.001639 f+3 : 0.005862 f-3 : 0.002241 g0 : 0.000035 g : 0.000993 g+1 : 0.000115 g-1 : 0.000064 g+2 : 0.000074 g-2 : 0.000069 g+3 : 0.000013 g-3 : 0.000138 g+4 : 0.000236 g-4 : 0.000249 6 N s : 3.414373 s : 3.414373 pz : 1.471226 p : 3.667691 px : 1.098834 py : 1.097632 dz2 : 0.007458 d : 0.094510 dxz : 0.028698 dyz : 0.009424 dx2y2 : 0.024112 dxy : 0.024819 f0 : 0.001209 f : 0.007582 f+1 : 0.000810 f-1 : 0.000979 f+2 : 0.001034 f-2 : 0.000593 f+3 : 0.001004 f-3 : 0.001953 g0 : 0.000015 g : 0.000479 g+1 : 0.000044 g-1 : 0.000027 g+2 : 0.000031 g-2 : 0.000028 g+3 : 0.000060 g-3 : 0.000010 g+4 : 0.000122 g-4 : 0.000140 7 C s : 3.070174 s : 3.070174 pz : 0.941672 p : 2.685613 px : 0.975366 py : 0.768575 dz2 : 0.004877 d : 0.154125 dxz : 0.015506 dyz : 0.040719 dx2y2 : 0.065449 dxy : 0.027573 f0 : 0.002052 f : 0.014676 f+1 : 0.001374 f-1 : 0.001184 f+2 : 0.000493 f-2 : 0.002574 f+3 : 0.003110 f-3 : 0.003889 g0 : 0.000034 g : 0.000947 g+1 : 0.000044 g-1 : 0.000101 g+2 : 0.000062 g-2 : 0.000088 g+3 : 0.000106 g-3 : 0.000026 g+4 : 0.000234 g-4 : 0.000252 8 N s : 3.694427 s : 3.694427 pz : 1.208537 p : 3.597073 px : 1.015041 py : 1.373495 dz2 : 0.007675 d : 0.072502 dxz : 0.015541 dyz : 0.013670 dx2y2 : 0.013481 dxy : 0.022135 f0 : 0.001031 f : 0.006222 f+1 : 0.000606 f-1 : 0.000463 f+2 : 0.000313 f-2 : 0.001247 f+3 : 0.001307 f-3 : 0.001255 g0 : 0.000019 g : 0.000383 g+1 : 0.000032 g-1 : 0.000043 g+2 : 0.000015 g-2 : 0.000035 g+3 : 0.000028 g-3 : 0.000040 g+4 : 0.000083 g-4 : 0.000088 9 C s : 3.306356 s : 3.306356 pz : 1.063047 p : 2.816107 px : 1.029084 py : 0.723976 dz2 : 0.011008 d : 0.088986 dxz : 0.015694 dyz : 0.029409 dx2y2 : 0.015821 dxy : 0.017053 f0 : 0.000874 f : 0.007319 f+1 : 0.000978 f-1 : 0.000860 f+2 : 0.001557 f-2 : 0.000344 f+3 : 0.001361 f-3 : 0.001346 g0 : 0.000054 g : 0.000581 g+1 : 0.000069 g-1 : 0.000065 g+2 : 0.000087 g-2 : 0.000067 g+3 : 0.000002 g-3 : 0.000054 g+4 : 0.000086 g-4 : 0.000097 10 O s : 3.892885 s : 3.892885 pz : 1.470849 p : 4.516169 px : 1.367164 py : 1.678156 dz2 : 0.003698 d : 0.036553 dxz : 0.012090 dyz : 0.003016 dx2y2 : 0.008655 dxy : 0.009094 f0 : 0.000410 f : 0.003000 f+1 : 0.000214 f-1 : 0.000089 f+2 : 0.000374 f-2 : 0.000490 f+3 : 0.000884 f-3 : 0.000539 g0 : 0.000009 g : 0.000211 g+1 : 0.000042 g-1 : 0.000009 g+2 : 0.000012 g-2 : 0.000014 g+3 : 0.000005 g-3 : 0.000037 g+4 : 0.000049 g-4 : 0.000033 11 O s : 3.899928 s : 3.899928 pz : 1.460125 p : 4.545031 px : 1.789263 py : 1.295643 dz2 : 0.003996 d : 0.037881 dxz : 0.000392 dyz : 0.014163 dx2y2 : 0.010725 dxy : 0.008604 f0 : 0.000425 f : 0.002959 f+1 : 0.000063 f-1 : 0.000227 f+2 : 0.000779 f-2 : 0.000034 f+3 : 0.000925 f-3 : 0.000505 g0 : 0.000008 g : 0.000211 g+1 : 0.000000 g-1 : 0.000051 g+2 : 0.000017 g-2 : 0.000008 g+3 : 0.000002 g-3 : 0.000039 g+4 : 0.000033 g-4 : 0.000052 12 H s : 0.828863 s : 0.828863 pz : 0.015018 p : 0.045309 px : 0.018343 py : 0.011947 dz2 : 0.000267 d : 0.004645 dxz : 0.000300 dyz : 0.001608 dx2y2 : 0.001010 dxy : 0.001460 f0 : 0.000006 f : 0.000036 f+1 : 0.000002 f-1 : 0.000003 f+2 : 0.000006 f-2 : 0.000005 f+3 : 0.000009 f-3 : 0.000005 13 C s : 3.302378 s : 3.302378 pz : 1.063427 p : 2.839376 px : 0.822438 py : 0.953511 dz2 : 0.010682 d : 0.089630 dxz : 0.036577 dyz : 0.008040 dx2y2 : 0.020223 dxy : 0.014107 f0 : 0.000818 f : 0.007363 f+1 : 0.001158 f-1 : 0.000695 f+2 : 0.000409 f-2 : 0.001441 f+3 : 0.001635 f-3 : 0.001205 g0 : 0.000054 g : 0.000583 g+1 : 0.000104 g-1 : 0.000029 g+2 : 0.000071 g-2 : 0.000083 g+3 : 0.000007 g-3 : 0.000050 g+4 : 0.000089 g-4 : 0.000096 14 H s : 0.827553 s : 0.827553 pz : 0.016894 p : 0.038949 px : 0.015539 py : 0.006517 dz2 : 0.000295 d : 0.003554 dxz : 0.001320 dyz : 0.000064 dx2y2 : 0.000635 dxy : 0.001240 f0 : 0.000006 f : 0.000019 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000008 f-2 : 0.000001 f+3 : -0.000000 f-3 : 0.000003 15 H s : 0.829156 s : 0.829156 pz : 0.014028 p : 0.038811 px : 0.015231 py : 0.009552 dz2 : 0.001457 d : 0.004277 dxz : 0.000938 dyz : 0.000756 dx2y2 : 0.000703 dxy : 0.000423 f0 : 0.000013 f : 0.000033 f+1 : 0.000003 f-1 : 0.000002 f+2 : 0.000009 f-2 : 0.000003 f+3 : 0.000003 f-3 : 0.000001 16 H s : 0.837777 s : 0.837777 pz : 0.014625 p : 0.040235 px : 0.015821 py : 0.009789 dz2 : 0.000250 d : 0.004453 dxz : 0.001643 dyz : 0.000247 dx2y2 : 0.001259 dxy : 0.001055 f0 : 0.000006 f : 0.000036 f+1 : 0.000003 f-1 : 0.000002 f+2 : 0.000007 f-2 : 0.000004 f+3 : 0.000012 f-3 : 0.000002 17 H s : 0.829852 s : 0.829852 pz : 0.014297 p : 0.038862 px : 0.014999 py : 0.009566 dz2 : 0.001562 d : 0.004284 dxz : 0.000704 dyz : 0.000600 dx2y2 : 0.000892 dxy : 0.000525 f0 : 0.000012 f : 0.000033 f+1 : 0.000004 f-1 : 0.000002 f+2 : 0.000009 f-2 : 0.000003 f+3 : 0.000004 f-3 : 0.000001 18 H s : 0.827456 s : 0.827456 pz : 0.013670 p : 0.038456 px : 0.009286 py : 0.015501 dz2 : 0.001469 d : 0.004287 dxz : 0.000621 dyz : 0.001090 dx2y2 : 0.000535 dxy : 0.000572 f0 : 0.000013 f : 0.000034 f+1 : 0.000002 f-1 : 0.000004 f+2 : 0.000005 f-2 : 0.000007 f+3 : 0.000002 f-3 : 0.000001 19 H s : 0.826488 s : 0.826488 pz : 0.013720 p : 0.038259 px : 0.009013 py : 0.015525 dz2 : 0.001575 d : 0.004271 dxz : 0.000418 dyz : 0.000841 dx2y2 : 0.000678 dxy : 0.000760 f0 : 0.000011 f : 0.000033 f+1 : 0.000004 f-1 : 0.000002 f+2 : 0.000004 f-2 : 0.000007 f+3 : 0.000003 f-3 : 0.000002 20 H s : 0.682963 s : 0.682963 pz : 0.027529 p : 0.060370 px : 0.014062 py : 0.018779 dz2 : 0.000527 d : 0.006253 dxz : 0.000437 dyz : 0.002177 dx2y2 : 0.001603 dxy : 0.001509 f0 : 0.000020 f : 0.000094 f+1 : 0.000004 f-1 : 0.000010 f+2 : 0.000014 f-2 : 0.000017 f+3 : 0.000008 f-3 : 0.000021 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.234278 1 C : -0.555633 2 N : 0.225700 3 C : -0.494864 4 C : -0.122430 5 C : -0.282021 6 N : 0.465271 7 C : -0.070264 8 N : 0.222081 9 C : 0.276118 10 O : 0.229375 11 O : 0.212807 12 H : -0.080259 13 C : 0.265619 14 H : -0.076434 15 H : -0.060197 16 H : -0.068966 17 H : -0.060106 18 H : -0.062411 19 H : -0.062628 20 H : -0.135036 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.757513 s : 2.757513 pz : 1.228834 p : 3.427469 px : 1.099340 py : 1.099294 dz2 : 0.047117 d : 0.533625 dxz : 0.084312 dyz : 0.072931 dx2y2 : 0.173405 dxy : 0.155860 f0 : 0.004163 f : 0.044514 f+1 : 0.002857 f-1 : 0.003123 f+2 : 0.005288 f-2 : 0.005706 f+3 : 0.017549 f-3 : 0.005828 g0 : 0.000092 g : 0.002600 g+1 : 0.000300 g-1 : 0.000305 g+2 : 0.000286 g-2 : 0.000293 g+3 : 0.000063 g-3 : 0.000260 g+4 : 0.000499 g-4 : 0.000502 1 C s : 2.570667 s : 2.570667 pz : 0.748636 p : 2.594645 px : 0.958114 py : 0.887895 dz2 : 0.094970 d : 1.190200 dxz : 0.214943 dyz : 0.153561 dx2y2 : 0.370841 dxy : 0.355885 f0 : 0.009306 f : 0.186153 f+1 : 0.013101 f-1 : 0.009606 f+2 : 0.024235 f-2 : 0.026879 f+3 : 0.068364 f-3 : 0.034661 g0 : 0.000580 g : 0.013969 g+1 : 0.002471 g-1 : 0.001316 g+2 : 0.001596 g-2 : 0.001582 g+3 : 0.000154 g-3 : 0.000920 g+4 : 0.003111 g-4 : 0.002240 2 N s : 2.734552 s : 2.734552 pz : 1.232910 p : 3.428517 px : 1.115864 py : 1.079743 dz2 : 0.043837 d : 0.560098 dxz : 0.086813 dyz : 0.088087 dx2y2 : 0.157695 dxy : 0.183665 f0 : 0.004792 f : 0.048287 f+1 : 0.003238 f-1 : 0.002820 f+2 : 0.005945 f-2 : 0.006769 f+3 : 0.018522 f-3 : 0.006202 g0 : 0.000089 g : 0.002846 g+1 : 0.000394 g-1 : 0.000329 g+2 : 0.000293 g-2 : 0.000318 g+3 : 0.000060 g-3 : 0.000319 g+4 : 0.000527 g-4 : 0.000517 3 C s : 2.589773 s : 2.589773 pz : 0.732539 p : 2.619107 px : 0.891377 py : 0.995190 dz2 : 0.084215 d : 1.116730 dxz : 0.115431 dyz : 0.226660 dx2y2 : 0.282594 dxy : 0.407831 f0 : 0.008695 f : 0.156729 f+1 : 0.006338 f-1 : 0.013405 f+2 : 0.025208 f-2 : 0.015276 f+3 : 0.059241 f-3 : 0.028566 g0 : 0.000473 g : 0.012526 g+1 : 0.000645 g-1 : 0.002567 g+2 : 0.001262 g-2 : 0.001436 g+3 : 0.000082 g-3 : 0.000939 g+4 : 0.002045 g-4 : 0.003077 4 C s : 2.566272 s : 2.566272 pz : 0.878623 p : 2.726341 px : 0.880080 py : 0.967638 dz2 : 0.068448 d : 0.725625 dxz : 0.132661 dyz : 0.091720 dx2y2 : 0.227020 dxy : 0.205776 f0 : 0.007201 f : 0.098437 f+1 : 0.007920 f-1 : 0.004928 f+2 : 0.020414 f-2 : 0.006345 f+3 : 0.029878 f-3 : 0.021751 g0 : 0.000230 g : 0.005756 g+1 : 0.000875 g-1 : 0.000441 g+2 : 0.000733 g-2 : 0.000458 g+3 : 0.000439 g-3 : 0.000237 g+4 : 0.001021 g-4 : 0.001322 5 C s : 2.558925 s : 2.558925 pz : 0.792535 p : 2.655220 px : 0.906178 py : 0.956507 dz2 : 0.079514 d : 0.930131 dxz : 0.176690 dyz : 0.128420 dx2y2 : 0.262834 dxy : 0.282673 f0 : 0.007593 f : 0.129925 f+1 : 0.010151 f-1 : 0.005862 f+2 : 0.019858 f-2 : 0.017108 f+3 : 0.048269 f-3 : 0.021084 g0 : 0.000311 g : 0.007821 g+1 : 0.001347 g-1 : 0.000747 g+2 : 0.000841 g-2 : 0.000853 g+3 : 0.000139 g-3 : 0.000505 g+4 : 0.001749 g-4 : 0.001331 6 N s : 2.708720 s : 2.708720 pz : 1.152976 p : 3.320693 px : 1.076055 py : 1.091662 dz2 : 0.036358 d : 0.459228 dxz : 0.101461 dyz : 0.041017 dx2y2 : 0.132553 dxy : 0.147838 f0 : 0.002489 f : 0.043513 f+1 : 0.002429 f-1 : 0.002879 f+2 : 0.008348 f-2 : 0.004935 f+3 : 0.006516 f-3 : 0.015915 g0 : 0.000072 g : 0.002576 g+1 : 0.000447 g-1 : 0.000260 g+2 : 0.000317 g-2 : 0.000275 g+3 : 0.000130 g-3 : 0.000110 g+4 : 0.000589 g-4 : 0.000374 7 C s : 2.595544 s : 2.595544 pz : 0.777950 p : 2.619029 px : 0.949021 py : 0.892057 dz2 : 0.060588 d : 0.739103 dxz : 0.045739 dyz : 0.161513 dx2y2 : 0.284348 dxy : 0.186915 f0 : 0.006006 f : 0.109891 f+1 : 0.006236 f-1 : 0.007579 f+2 : 0.004807 f-2 : 0.024362 f+3 : 0.026443 f-3 : 0.034459 g0 : 0.000269 g : 0.006696 g+1 : 0.000398 g-1 : 0.001348 g+2 : 0.000695 g-2 : 0.000936 g+3 : 0.000355 g-3 : 0.000130 g+4 : 0.001137 g-4 : 0.001429 8 N s : 2.915944 s : 2.915944 pz : 1.043455 p : 3.461263 px : 1.089068 py : 1.328740 dz2 : 0.033175 d : 0.354145 dxz : 0.080707 dyz : 0.025564 dx2y2 : 0.101497 dxy : 0.113202 f0 : 0.002694 f : 0.044084 f+1 : 0.002728 f-1 : 0.002158 f+2 : 0.002060 f-2 : 0.009700 f+3 : 0.013344 f-3 : 0.011400 g0 : 0.000092 g : 0.002483 g+1 : 0.000411 g-1 : 0.000135 g+2 : 0.000173 g-2 : 0.000249 g+3 : 0.000181 g-3 : 0.000139 g+4 : 0.000562 g-4 : 0.000541 9 C s : 2.535299 s : 2.535299 pz : 0.950197 p : 2.680121 px : 0.956826 py : 0.773098 dz2 : 0.069411 d : 0.447673 dxz : 0.056852 dyz : 0.116427 dx2y2 : 0.108236 dxy : 0.096747 f0 : 0.006195 f : 0.058692 f+1 : 0.005351 f-1 : 0.008330 f+2 : 0.011255 f-2 : 0.003902 f+3 : 0.010768 f-3 : 0.012891 g0 : 0.000097 g : 0.002097 g+1 : 0.000004 g-1 : 0.000451 g+2 : 0.000215 g-2 : 0.000133 g+3 : 0.000028 g-3 : 0.000322 g+4 : 0.000368 g-4 : 0.000479 10 O s : 3.267353 s : 3.267353 pz : 1.339222 p : 4.337615 px : 1.470365 py : 1.528028 dz2 : 0.015509 d : 0.146669 dxz : 0.032980 dyz : 0.007812 dx2y2 : 0.045795 dxy : 0.044573 f0 : 0.001753 f : 0.017346 f+1 : 0.001724 f-1 : 0.000663 f+2 : 0.001553 f-2 : 0.002030 f+3 : 0.005938 f-3 : 0.003684 g0 : 0.000069 g : 0.001641 g+1 : 0.000223 g-1 : 0.000050 g+2 : 0.000102 g-2 : 0.000114 g+3 : 0.000044 g-3 : 0.000212 g+4 : 0.000532 g-4 : 0.000295 11 O s : 3.279943 s : 3.279943 pz : 1.328850 p : 4.341006 px : 1.551588 py : 1.460568 dz2 : 0.015385 d : 0.147818 dxz : 0.000618 dyz : 0.036289 dx2y2 : 0.045407 dxy : 0.050119 f0 : 0.001685 f : 0.016844 f+1 : 0.000443 f-1 : 0.001879 f+2 : 0.002915 f-2 : 0.000126 f+3 : 0.006422 f-3 : 0.003373 g0 : 0.000060 g : 0.001582 g+1 : 0.000003 g-1 : 0.000252 g+2 : 0.000130 g-2 : 0.000081 g+3 : 0.000018 g-3 : 0.000198 g+4 : 0.000276 g-4 : 0.000564 12 H s : 0.762579 s : 0.762579 pz : 0.067385 p : 0.254621 px : 0.080808 py : 0.106428 dz2 : 0.004589 d : 0.061423 dxz : 0.002417 dyz : 0.020721 dx2y2 : 0.015568 dxy : 0.018128 f0 : 0.000231 f : 0.001635 f+1 : 0.000040 f-1 : 0.000187 f+2 : 0.000269 f-2 : 0.000141 f+3 : 0.000411 f-3 : 0.000357 13 C s : 2.535194 s : 2.535194 pz : 0.947425 p : 2.682343 px : 0.826229 py : 0.908688 dz2 : 0.071321 d : 0.455712 dxz : 0.143344 dyz : 0.028139 dx2y2 : 0.114468 dxy : 0.098441 f0 : 0.005979 f : 0.059040 f+1 : 0.007758 f-1 : 0.005951 f+2 : 0.004067 f-2 : 0.010836 f+3 : 0.012044 f-3 : 0.012405 g0 : 0.000099 g : 0.002092 g+1 : 0.000261 g-1 : 0.000176 g+2 : 0.000141 g-2 : 0.000215 g+3 : 0.000014 g-3 : 0.000327 g+4 : 0.000435 g-4 : 0.000426 14 H s : 0.807390 s : 0.807390 pz : 0.065667 p : 0.211768 px : 0.106970 py : 0.039130 dz2 : 0.004486 d : 0.055676 dxz : 0.019801 dyz : 0.000464 dx2y2 : 0.013702 dxy : 0.017223 f0 : 0.000218 f : 0.001601 f+1 : 0.000167 f-1 : 0.000031 f+2 : 0.000369 f-2 : 0.000034 f+3 : 0.000329 f-3 : 0.000452 15 H s : 0.775016 s : 0.775016 pz : 0.098882 p : 0.224552 px : 0.075912 py : 0.049757 dz2 : 0.019821 d : 0.059027 dxz : 0.014638 dyz : 0.012361 dx2y2 : 0.007121 dxy : 0.005086 f0 : 0.000493 f : 0.001602 f+1 : 0.000258 f-1 : 0.000221 f+2 : 0.000305 f-2 : 0.000225 f+3 : 0.000068 f-3 : 0.000032 16 H s : 0.767838 s : 0.767838 pz : 0.067003 p : 0.239400 px : 0.114682 py : 0.057714 dz2 : 0.004448 d : 0.060099 dxz : 0.020504 dyz : 0.002836 dx2y2 : 0.016529 dxy : 0.015782 f0 : 0.000232 f : 0.001629 f+1 : 0.000156 f-1 : 0.000065 f+2 : 0.000239 f-2 : 0.000175 f+3 : 0.000478 f-3 : 0.000284 17 H s : 0.775101 s : 0.775101 pz : 0.093218 p : 0.224403 px : 0.080466 py : 0.050719 dz2 : 0.019773 d : 0.059000 dxz : 0.012423 dyz : 0.010494 dx2y2 : 0.009410 dxy : 0.006900 f0 : 0.000417 f : 0.001601 f+1 : 0.000255 f-1 : 0.000169 f+2 : 0.000319 f-2 : 0.000260 f+3 : 0.000121 f-3 : 0.000060 18 H s : 0.775733 s : 0.775733 pz : 0.099039 p : 0.225736 px : 0.063192 py : 0.063505 dz2 : 0.019887 d : 0.059333 dxz : 0.013707 dyz : 0.013666 dx2y2 : 0.005691 dxy : 0.006382 f0 : 0.000499 f : 0.001610 f+1 : 0.000310 f-1 : 0.000177 f+2 : 0.000247 f-2 : 0.000280 f+3 : 0.000057 f-3 : 0.000039 19 H s : 0.775617 s : 0.775617 pz : 0.092759 p : 0.226014 px : 0.068654 py : 0.064601 dz2 : 0.019737 d : 0.059386 dxz : 0.012076 dyz : 0.010741 dx2y2 : 0.007947 dxy : 0.008885 f0 : 0.000409 f : 0.001611 f+1 : 0.000325 f-1 : 0.000099 f+2 : 0.000285 f-2 : 0.000302 f+3 : 0.000112 f-3 : 0.000079 20 H s : 0.702919 s : 0.702919 pz : 0.104909 p : 0.318655 px : 0.076385 py : 0.137361 dz2 : 0.008079 d : 0.108551 dxz : 0.007317 dyz : 0.035426 dx2y2 : 0.029485 dxy : 0.028244 f0 : 0.000739 f : 0.004911 f+1 : 0.000170 f-1 : 0.000452 f+2 : 0.000544 f-2 : 0.000721 f+3 : 0.000920 f-3 : 0.001364 ***************************** * 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 7.2479 7.0000 -0.2479 3.2811 3.2811 -0.0000 1 C 5.4662 6.0000 0.5338 4.0031 4.0031 -0.0000 2 N 7.2025 7.0000 -0.2025 3.2669 3.2669 -0.0000 3 C 5.5739 6.0000 0.4261 4.0456 4.0456 0.0000 4 C 5.9830 6.0000 0.0170 3.7235 3.7235 -0.0000 5 C 5.7865 6.0000 0.2135 3.9725 3.9725 -0.0000 6 N 7.1846 7.0000 -0.1846 3.4063 3.4063 -0.0000 7 C 5.9255 6.0000 0.0745 4.0634 4.0634 -0.0000 8 N 7.3706 7.0000 -0.3706 3.0302 3.0302 -0.0000 9 C 6.2193 6.0000 -0.2193 3.8851 3.8851 0.0000 10 O 8.4488 8.0000 -0.4488 2.0350 2.0350 -0.0000 11 O 8.4860 8.0000 -0.4860 2.0173 2.0173 -0.0000 12 H 0.8789 1.0000 0.1211 1.0191 1.0191 -0.0000 13 C 6.2393 6.0000 -0.2393 3.8913 3.8913 0.0000 14 H 0.8701 1.0000 0.1299 1.0177 1.0177 -0.0000 15 H 0.8723 1.0000 0.1277 1.0011 1.0011 -0.0000 16 H 0.8825 1.0000 0.1175 1.0136 1.0136 0.0000 17 H 0.8730 1.0000 0.1270 1.0013 1.0013 0.0000 18 H 0.8702 1.0000 0.1298 0.9981 0.9981 -0.0000 19 H 0.8691 1.0000 0.1309 0.9975 0.9975 -0.0000 20 H 0.7497 1.0000 0.2503 0.9911 0.9911 -0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0797 B( 0-N , 3-C ) : 1.0978 B( 0-N , 13-C ) : 0.9544 B( 1-C , 2-N ) : 1.0861 B( 1-C , 10-O ) : 1.7898 B( 2-N , 5-C ) : 1.1383 B( 2-N , 9-C ) : 0.9459 B( 3-C , 4-C ) : 1.1208 B( 3-C , 11-O ) : 1.7649 B( 4-C , 5-C ) : 1.3967 B( 4-C , 6-N ) : 1.0925 B( 5-C , 8-N ) : 1.2918 B( 6-N , 7-C ) : 1.3127 B( 6-N , 20-H ) : 0.9276 B( 7-C , 8-N ) : 1.5446 B( 7-C , 14-H ) : 0.9693 B( 9-C , 15-H ) : 0.9641 B( 9-C , 16-H ) : 0.9695 B( 9-C , 17-H ) : 0.9643 B( 12-H , 13-C ) : 0.9700 B( 13-C , 18-H ) : 0.9618 B( 13-C , 19-H ) : 0.9612 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 22 min 4 sec Total time .... 1324.917 sec Sum of individual times .... 1259.040 sec ( 95.0%) SCF preparation .... 0.515 sec ( 0.0%) Fock matrix formation .... 1218.138 sec ( 91.9%) Startup .... 0.429 sec ( 0.0% of F) Split-RI-J .... 1056.545 sec ( 86.7% of F) XC integration .... 219.853 sec ( 18.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 28.784 sec ( 13.1% of XC) Density eval. .... 76.228 sec ( 34.7% of XC) XC-Functional eval. .... 1.198 sec ( 0.5% of XC) XC-Potential eval. .... 111.743 sec ( 50.8% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 2.688 sec ( 0.2%) Total Energy calculation .... 0.730 sec ( 0.1%) Population analysis .... 1.158 sec ( 0.1%) Orbital Transformation .... 3.786 sec ( 0.3%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 17.105 sec ( 1.3%) SOSCF solution .... 14.919 sec ( 1.1%) Finished LeanSCF after 1325.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 777.2 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 21 Number of basis functions ... 1449 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... YES ( 8 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 8 nuclei) Geometric perturbations ... NO ( 21 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.4234, -0.2956, -0.0460) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.3 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 9.6 sec) Calculating integrals ... SD/FC/EFG integrals done ( 5.3 sec) Property integrals calculated in 15.4 sec Maximum memory used throughout the entire PROPINT-calculation: 401.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -640.634654579719 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 21 Number of basis functions ... 1449 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.423387 -0.295569 -0.046007 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 63 perturbations) Nucleus-orbit perturbations ... YES ( 15 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 35 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 15 Total number of triplet perturbations ... 35 Total number of SOC perturbations ... 0 *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1449 Dimension of the CPSCF-problem ... 65894 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 15 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.0927e-17 ( 2.2 sec 15/ 15 done) CP-SCF equations solved in 2.2 sec Response densities calculated in 1.2 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1449 Dimension of the CPSCF-problem ... 65894 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 35 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.5549e-01 ( 150.7 sec 0/ 35 done) ITERATION 1: ||err||_max = 6.1722e-02 ( 152.8 sec 0/ 35 done) ITERATION 2: ||err||_max = 1.2876e-02 ( 155.2 sec 0/ 35 done) ITERATION 3: ||err||_max = 1.1369e-03 ( 151.3 sec 22/ 35 done) ITERATION 4: ||err||_max = 1.7288e-04 ( 46.9 sec 34/ 35 done) ITERATION 5: ||err||_max = 1.7252e-05 ( 3.7 sec 35/ 35 done) CP-SCF equations solved in 660.8 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1484.3 MB ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 21 Number of basis functions ... 1449 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 ... 0.423387 -0.295569 -0.046007 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 ... YES ( 8 nuclei, 10 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 : -640.6346545797186991 Eh Basis : AO X Y Z Electronic contribution: -4.291496499 2.597490166 0.321165886 Nuclear contribution : 2.965785338 -2.679143973 -0.237934473 ----------------------------------------- Total Dipole Moment : -1.325711161 -0.081653806 0.083231412 ----------------------------------------- Magnitude (a.u.) : 1.330828649 Magnitude (Debye) : 3.382697599 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.039132 0.029323 0.016871 Rotational constants in MHz : 1173.134327 879.083532 505.767867 Dipole components along the rotational axes: x,y,z [a.u.] : 1.326331 0.109315 -0.000098 x,y,z [Debye]: 3.371267 0.277856 -0.000250 Dipole moment calculation done in 0.5 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 10 ---- Number of nuclear pairs to calculate DSO terms: 10 Number of nuclear pairs to calculate PSO terms: 10 Number of nuclear pairs to calculate FC terms: 10 Number of nuclear pairs to calculate SD terms: 10 Number of nuclear pairs to calculate SD/FC terms: 10 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 6.3 sec) Processing PSO nuclear pairs ... done ( 1.4 sec) Processing SD/FC nuclear pairs ... done ( 2.4 sec) ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8180 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.7020 -7.8804 -1.9085 -2.2572 -0.2618 1.8856 -3.3255 10.7839 -2.3781 Paramagnetic contribution to J (Hz): 3.2429 6.5527 0.8579 1.4160 1.1480 -1.0038 2.2879 -9.3653 2.4782 Fermi-contact contribution to J (Hz): -11.8519 0.0000 0.0000 0.0000 -11.8519 0.0000 0.0000 0.0000 -11.8519 Spin-dipolar contribution to J (Hz): 0.0187 -0.3106 -0.2037 0.1667 0.6725 -0.7464 -0.5221 0.2964 0.5291 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.9236 0.9002 2.4670 0.9002 -1.6786 1.2453 2.4670 1.2453 -1.2458 Total spin-spin coupling tensor J (Hz): -9.3687 -0.7381 1.2128 0.2257 -11.9719 1.3808 0.9074 2.9602 -12.4685 Diagonalized JT*J matrix: J[12,18](DSO) -6.049 7.809 -8.102 iso= -2.114 J[12,18](PSO) 4.779 -5.343 7.434 iso= 2.290 J[12,18](FC) -11.852 -11.852 -11.852 iso= -11.852 J[12,18](SD) -0.195 0.547 0.868 iso= 0.407 J[12,18](SD/FC) 4.363 -1.438 -2.926 iso= -0.000 --------------- --------------- --------------- --------------- J[12,18](Total) -8.954 -10.277 -14.578 iso= -11.270 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8188 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0605 -9.2883 1.4952 -2.6492 0.3633 -1.4003 3.2339 -9.4995 -3.6635 Paramagnetic contribution to J (Hz): 2.8685 7.7384 -0.4937 1.6522 0.6343 0.6951 -2.2172 8.3228 3.3838 Fermi-contact contribution to J (Hz): -11.7806 0.0000 0.0000 0.0000 -11.7806 0.0000 0.0000 0.0000 -11.7806 Spin-dipolar contribution to J (Hz): 0.1185 -0.3572 0.2386 0.2343 0.6453 0.7323 0.5883 -0.2474 0.4504 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.2249 0.8718 -2.8827 0.8718 -1.5376 -1.3991 -2.8827 -1.3991 -0.6870 Total spin-spin coupling tensor J (Hz): -9.6292 -1.0353 -1.6426 0.1092 -11.6753 -1.3721 -1.2776 -2.8232 -12.2968 Diagonalized JT*J matrix: J[12,19](DSO) -6.058 7.801 -8.105 iso= -2.120 J[12,19](PSO) 4.788 -5.338 7.437 iso= 2.296 J[12,19](FC) -11.781 -11.781 -11.781 iso= -11.781 J[12,19](SD) -0.196 0.544 0.866 iso= 0.405 J[12,19](SD/FC) 4.366 -1.435 -2.930 iso= 0.000 --------------- --------------- --------------- --------------- J[12,19](Total) -8.881 -10.208 -14.512 iso= -11.200 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5106 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0738 0.1394 -0.0468 -2.6854 -0.4803 0.1825 -0.1134 0.0011 -0.8267 Paramagnetic contribution to J (Hz): 0.1627 -0.2596 0.0349 2.5775 0.4869 -0.1742 0.1019 0.0080 0.7773 Fermi-contact contribution to J (Hz): 0.0037 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 0.0000 0.0037 Spin-dipolar contribution to J (Hz): 0.0078 -0.0086 0.0004 0.0054 -0.0091 -0.0009 0.0006 -0.0000 0.0156 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0225 0.0027 -0.0003 0.0027 -0.0406 -0.0015 -0.0003 -0.0015 0.0180 Total spin-spin coupling tensor J (Hz): 0.1230 -0.1261 -0.0117 -0.0998 -0.0395 0.0059 -0.0112 0.0075 -0.0120 Diagonalized JT*J matrix: J[14,16](DSO) -0.834 -1.550 1.003 iso= -0.460 J[14,16](PSO) 0.784 1.476 -0.833 iso= 0.476 J[14,16](FC) 0.004 0.004 0.004 iso= 0.004 J[14,16](SD) 0.016 -0.005 0.003 iso= 0.005 J[14,16](SD/FC) 0.018 -0.016 -0.002 iso= -0.000 --------------- --------------- --------------- --------------- J[14,16](Total) -0.013 -0.091 0.175 iso= 0.024 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5879 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0542 -0.6821 0.0417 7.6634 2.2514 -0.4078 0.2106 0.1338 -2.2066 Paramagnetic contribution to J (Hz): 2.6509 1.6340 -0.0195 -7.1052 -1.9141 0.3856 -0.1961 -0.1816 1.8486 Fermi-contact contribution to J (Hz): 1.1644 0.0000 0.0000 0.0000 1.1644 0.0000 0.0000 0.0000 1.1644 Spin-dipolar contribution to J (Hz): 0.0654 -0.2770 -0.0127 0.2568 0.0092 -0.0156 -0.0018 0.0190 -0.0417 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0069 -0.3000 0.0252 -0.3000 -0.5004 -0.0006 0.0252 -0.0006 0.4935 Total spin-spin coupling tensor J (Hz): 0.8335 0.3750 0.0347 0.5150 1.0106 -0.0384 0.0379 -0.0294 1.2583 Diagonalized JT*J matrix: J[14,20](DSO) -4.199 -2.196 3.385 iso= -1.003 J[14,20](PSO) 3.370 1.840 -2.624 iso= 0.862 J[14,20](FC) 1.164 1.164 1.164 iso= 1.164 J[14,20](SD) 0.051 -0.042 0.024 iso= 0.011 J[14,20](SD/FC) 0.081 0.495 -0.576 iso= 0.000 --------------- --------------- --------------- --------------- J[14,20](Total) 0.467 1.261 1.375 iso= 1.034 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8151 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.3302 -2.5746 -10.5319 3.1277 -7.4380 -3.9003 -2.7058 0.4231 -2.4263 Paramagnetic contribution to J (Hz): -1.9158 2.6714 8.7591 -2.5212 6.4423 3.8646 1.3503 -0.1098 2.5251 Fermi-contact contribution to J (Hz): -12.1368 0.0000 0.0000 0.0000 -12.1368 0.0000 0.0000 0.0000 -12.1368 Spin-dipolar contribution to J (Hz): 0.4979 0.0626 -0.5533 0.5425 0.2101 0.2416 0.4406 0.6274 0.5182 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.8439 -2.0022 0.5900 -2.0022 1.9958 -2.7660 0.5900 -2.7660 -1.1523 Total spin-spin coupling tensor J (Hz): -11.0684 -1.8427 -1.7361 -0.8531 -10.9266 -2.5601 -0.3249 -1.8252 -12.6721 Diagonalized JT*J matrix: J[15,16](DSO) -6.091 7.670 -8.113 iso= -2.178 J[15,16](PSO) 4.822 -5.226 7.455 iso= 2.351 J[15,16](FC) -12.137 -12.137 -12.137 iso= -12.137 J[15,16](SD) -0.201 0.557 0.871 iso= 0.409 J[15,16](SD/FC) 4.385 -1.462 -2.923 iso= -0.000 --------------- --------------- --------------- --------------- J[15,16](Total) -9.221 -10.598 -14.848 iso= -11.556 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7903 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -7.0985 1.2429 5.1912 1.0439 -7.1098 -3.6192 -3.3161 2.8280 8.2550 Paramagnetic contribution to J (Hz): 6.1619 -1.5523 -4.8019 -1.3758 6.0066 3.2998 3.3328 -2.6297 -5.6597 Fermi-contact contribution to J (Hz): -13.9203 0.0000 0.0000 0.0000 -13.9203 0.0000 0.0000 0.0000 -13.9203 Spin-dipolar contribution to J (Hz): 0.5991 -0.5019 0.4144 -0.5078 0.1189 -0.1853 -0.4269 0.2212 0.6773 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.2678 2.8027 0.0506 2.8027 2.6770 -0.0770 0.0506 -0.0770 -1.4094 Total spin-spin coupling tensor J (Hz): -15.5255 1.9913 0.8542 1.9630 -12.2275 -0.5816 -0.3596 0.3426 -12.0571 Diagonalized JT*J matrix: J[15,17](DSO) -6.228 8.307 -8.032 iso= -1.984 J[15,17](PSO) 4.908 -5.701 7.301 iso= 2.170 J[15,17](FC) -13.920 -13.920 -13.920 iso= -13.920 J[15,17](SD) -0.183 0.677 0.901 iso= 0.465 J[15,17](SD/FC) 4.121 -1.406 -2.715 iso= -0.000 --------------- --------------- --------------- --------------- J[15,17](Total) -11.302 -12.043 -16.465 iso= -13.270 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9805 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.5854 1.4731 0.6591 -0.0140 0.6033 0.8576 -0.2528 -1.0945 -0.8304 Paramagnetic contribution to J (Hz): 0.5601 -1.4114 -0.6538 0.0686 -0.5336 -0.8646 0.2613 1.0924 0.7677 Fermi-contact contribution to J (Hz): -0.0406 0.0000 0.0000 0.0000 -0.0406 0.0000 0.0000 0.0000 -0.0406 Spin-dipolar contribution to J (Hz): 0.0039 -0.0009 -0.0011 -0.0013 0.0027 0.0003 -0.0013 0.0008 0.0015 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0054 0.0057 0.0064 0.0057 0.0018 -0.0013 0.0064 -0.0013 0.0037 Total spin-spin coupling tensor J (Hz): -0.0674 0.0666 0.0106 0.0590 0.0336 -0.0081 0.0136 -0.0026 -0.0981 Diagonalized JT*J matrix: J[15,18](DSO) 0.866 -0.563 -1.115 iso= -0.271 J[15,18](PSO) -0.776 0.521 1.049 iso= 0.265 J[15,18](FC) -0.041 -0.041 -0.041 iso= -0.041 J[15,18](SD) 0.002 0.002 0.004 iso= 0.003 J[15,18](SD/FC) 0.006 0.003 -0.009 iso= -0.000 --------------- --------------- --------------- --------------- J[15,18](Total) 0.057 -0.078 -0.111 iso= -0.044 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8146 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 4.8114 3.4555 1.9945 -3.0448 -7.5700 -0.2760 9.5654 3.3222 -3.7616 Paramagnetic contribution to J (Hz): -3.0445 -2.9060 -0.8115 3.0304 6.5884 -0.0805 -7.9893 -3.3941 3.4945 Fermi-contact contribution to J (Hz): -12.1615 0.0000 0.0000 0.0000 -12.1615 0.0000 0.0000 0.0000 -12.1615 Spin-dipolar contribution to J (Hz): 0.5143 0.5269 -0.4187 -0.0348 0.2479 -0.6399 0.5517 -0.3178 0.4653 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.9937 -1.6237 -0.6655 -1.6237 1.7518 3.1008 -0.6655 3.1008 -0.7592 Total spin-spin coupling tensor J (Hz): -10.8740 -0.5473 0.0988 -1.6728 -11.1433 2.1045 1.4623 2.7111 -12.7225 Diagonalized JT*J matrix: J[16,17](DSO) -6.100 7.770 -8.189 iso= -2.173 J[16,17](PSO) 4.828 -5.302 7.512 iso= 2.346 J[16,17](FC) -12.161 -12.161 -12.161 iso= -12.161 J[16,17](SD) -0.202 0.557 0.873 iso= 0.409 J[16,17](SD/FC) 4.385 -1.476 -2.910 iso= -0.000 --------------- --------------- --------------- --------------- J[16,17](Total) -9.250 -10.614 -14.876 iso= -11.580 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9754 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6259 1.6362 -0.6252 -0.1245 0.5911 -0.7944 0.2277 0.9526 -0.7673 Paramagnetic contribution to J (Hz): 0.5988 -1.5736 0.6180 0.1806 -0.5218 0.7998 -0.2384 -0.9529 0.7067 Fermi-contact contribution to J (Hz): -0.0406 0.0000 0.0000 0.0000 -0.0406 0.0000 0.0000 0.0000 -0.0406 Spin-dipolar contribution to J (Hz): 0.0042 -0.0011 0.0007 -0.0014 0.0027 0.0000 0.0010 -0.0007 0.0012 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0068 0.0064 -0.0051 0.0064 0.0017 -0.0002 -0.0051 -0.0002 0.0051 Total spin-spin coupling tensor J (Hz): -0.0703 0.0678 -0.0117 0.0611 0.0331 0.0052 -0.0149 -0.0012 -0.0950 Diagonalized JT*J matrix: J[17,19](DSO) 0.867 -0.558 -1.111 iso= -0.267 J[17,19](PSO) -0.777 0.516 1.045 iso= 0.261 J[17,19](FC) -0.041 -0.041 -0.041 iso= -0.041 J[17,19](SD) 0.002 0.002 0.004 iso= 0.003 J[17,19](SD/FC) 0.006 0.003 -0.009 iso= -0.000 --------------- --------------- --------------- --------------- J[17,19](Total) 0.057 -0.078 -0.111 iso= -0.044 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7886 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -8.1095 0.2499 6.2454 0.3509 -6.0031 -1.8003 -4.0810 0.9834 8.3569 Paramagnetic contribution to J (Hz): 7.4102 -0.4331 -5.7072 -0.5149 4.6972 1.7143 3.9635 -1.0887 -5.7493 Fermi-contact contribution to J (Hz): -14.6414 0.0000 0.0000 0.0000 -14.6414 0.0000 0.0000 0.0000 -14.6414 Spin-dipolar contribution to J (Hz): 0.7716 -0.3665 0.4004 -0.3711 -0.0726 -0.2098 -0.4328 0.2168 0.6763 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.4523 2.5959 0.0722 2.5959 2.9105 -0.0498 0.0722 -0.0498 -1.4596 Total spin-spin coupling tensor J (Hz): -16.0214 2.0462 1.0108 2.0608 -13.1094 -0.3457 -0.4781 0.0617 -12.8170 Diagonalized JT*J matrix: J[18,19](DSO) -6.201 8.427 -7.982 iso= -1.919 J[18,19](PSO) 4.881 -5.805 7.282 iso= 2.119 J[18,19](FC) -14.641 -14.641 -14.641 iso= -14.641 J[18,19](SD) -0.196 0.675 0.896 iso= 0.458 J[18,19](SD/FC) 4.109 -1.454 -2.656 iso= -0.000 --------------- --------------- --------------- --------------- J[18,19](Total) -12.048 -12.798 -17.101 iso= -13.983 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 12 H 14 H 15 H 16 H 17 H 18 H 12 H 0.000 0.000 0.000 0.000 0.000 -11.270 14 H 0.000 0.000 0.000 0.024 0.000 0.000 15 H 0.000 0.000 0.000 -11.556 -13.270 -0.044 16 H 0.000 0.024 -11.556 0.000 -11.580 0.000 17 H 0.000 0.000 -13.270 -11.580 0.000 0.000 18 H -11.270 0.000 -0.044 0.000 0.000 0.000 19 H -11.200 0.000 0.000 0.000 -0.044 -13.983 20 H 0.000 1.034 0.000 0.000 0.000 0.000 19 H 20 H 12 H -11.200 0.000 14 H 0.000 1.034 15 H 0.000 0.000 16 H 0.000 0.000 17 H -0.044 0.000 18 H -13.983 0.000 19 H 0.000 0.000 20 H 0.000 0.000 NMR spin-spin coupling calculation done in 10.2 sec Maximum memory used throughout the entire PROP-calculation: 407.5 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_sscc.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. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra Angew. Chem., Int. Ed. 2017 56 , 14763-14769 doi.org/10.1002/anie.201708266 3. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 5. 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 ... 2077.909 sec (= 34.632 min) Startup calculation ... 33.239 sec (= 0.554 min) 1.6 % SCF iterations ... 1341.830 sec (= 22.364 min) 64.6 % Property integrals ... 17.507 sec (= 0.292 min) 0.8 % SCF Response ... 672.341 sec (= 11.206 min) 32.4 % Property calculations ... 12.991 sec (= 0.217 min) 0.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 34 minutes 38 seconds 388 msec