***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 14:07:54 2026 * Host name: algochem-pc1 * Process ID: 67469 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,15} *********************************** *************************************** 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> %PAL NPROCS 10 END | 6> | 7> %eprnmr | 8> Nuclei = all H {ssall} | 9> end | 10> | 11> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.901723 -0.577587 1.163963 C 2.581532 -0.685076 1.392770 C 1.555826 0.375391 1.109897 C 0.487296 -0.067131 0.095087 C -0.584529 0.998861 -0.151553 C -1.631843 0.627483 -1.221273 C -2.473643 -0.569908 -0.875073 C -3.796317 -0.541191 -0.635180 H 4.338125 0.345735 0.745944 H 4.596894 -1.401705 1.388469 H 2.189316 -1.632827 1.809264 H 2.057738 1.299499 0.748743 H 1.042604 0.651343 2.060422 H 0.985256 -0.327883 -0.865491 H 0.013638 -1.006732 0.455738 H -0.087478 1.945219 -0.459835 H -1.107645 1.224866 0.804190 H -1.098923 0.433661 -2.180877 H -2.294414 1.500462 -1.401146 H -1.947140 -1.540026 -0.806851 H -4.369717 0.400011 -0.694363 H -4.358299 -1.452469 -0.376747 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.373188 -1.091481 2.199571 1 C 6.0000 0 12.011 4.878388 -1.294606 2.631954 2 C 6.0000 0 12.011 2.940085 0.709386 2.097401 3 C 6.0000 0 12.011 0.920856 -0.126859 0.179688 4 C 6.0000 0 12.011 -1.104600 1.887574 -0.286394 5 C 6.0000 0 12.011 -3.083736 1.185771 -2.307872 6 C 6.0000 0 12.011 -4.674508 -1.076970 -1.653648 7 C 6.0000 0 12.011 -7.173999 -1.022703 -1.200316 8 H 1.0000 0 1.008 8.197868 0.653344 1.409630 9 H 1.0000 0 1.008 8.686871 -2.648839 2.623826 10 H 1.0000 0 1.008 4.137208 -3.085596 3.419013 11 H 1.0000 0 1.008 3.888561 2.455697 1.414919 12 H 1.0000 0 1.008 1.970236 1.230860 3.893633 13 H 1.0000 0 1.008 1.861864 -0.619609 -1.635541 14 H 1.0000 0 1.008 0.025772 -1.902448 0.861220 15 H 1.0000 0 1.008 -0.165309 3.675931 -0.868962 16 H 1.0000 0 1.008 -2.093146 2.314661 1.519699 17 H 1.0000 0 1.008 -2.076664 0.819501 -4.121260 18 H 1.0000 0 1.008 -4.335814 2.835462 -2.647782 19 H 1.0000 0 1.008 -3.679561 -2.910227 -1.524727 20 H 1.0000 0 1.008 -8.257568 0.755911 -1.312156 21 H 1.0000 0 1.008 -8.235992 -2.744769 -0.711949 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344176627103 0.00000000 0.00000000 C 2 1 0 1.502225079891 125.59863074 0.00000000 C 3 2 1 1.538642719244 113.28707266 119.05093162 C 4 3 2 1.531658925574 113.07974413 177.91523923 C 5 4 3 1.542429613266 114.78775330 176.74296297 C 6 5 4 1.504070107037 114.33510256 63.25651813 C 7 6 5 1.344559343359 125.07412608 113.91403056 H 1 2 3 1.103499028386 121.31922259 0.84413478 H 1 2 3 1.101288400557 121.69713039 180.54260301 H 2 1 3 1.107037759380 118.71628482 178.90064289 H 3 2 1 1.111900833314 109.85579268 355.88999473 H 3 2 1 1.114918877414 109.17717018 239.80804519 H 4 3 2 1.112953665337 109.02095583 300.23034611 H 4 3 2 1.112326878200 108.95462704 55.26160197 H 5 4 3 1.112515596425 108.90496014 55.00255915 H 5 4 3 1.112732353951 109.39190514 299.59716645 H 6 5 4 1.114634707382 108.31839754 301.37644815 H 6 5 4 1.110606573279 109.15641421 185.90784166 H 7 6 5 1.105888142724 116.49396154 294.53828897 H 8 7 6 1.103698959088 121.31318004 0.90509879 H 8 7 6 1.101380486979 121.74503680 180.56443356 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.540125700843 0.00000000 0.00000000 C 2 1 0 2.838793992502 125.59863074 0.00000000 C 3 2 1 2.907613357324 113.28707266 119.05093162 C 4 3 2 2.894415899910 113.07974413 177.91523923 C 5 4 3 2.914769549923 114.78775330 176.74296297 C 6 5 4 2.842280588517 114.33510256 63.25651813 C 7 6 5 2.540848929754 125.07412608 113.91403056 H 1 2 3 2.085310952698 121.31922259 0.84413478 H 1 2 3 2.081133471517 121.69713039 180.54260301 H 2 1 3 2.091998185138 118.71628482 178.90064289 H 3 2 1 2.101188063042 109.85579268 355.88999473 H 3 2 1 2.106891339850 109.17717018 239.80804519 H 4 3 2 2.103177627232 109.02095583 300.23034611 H 4 3 2 2.101993171197 108.95462704 55.26160197 H 5 4 3 2.102349796959 108.90496014 55.00255915 H 5 4 3 2.102759409321 109.39190514 299.59716645 H 6 5 4 2.106354336315 108.31839754 301.37644815 H 6 5 4 2.098742266030 109.15641421 185.90784166 H 7 6 5 2.089825724499 116.49396154 294.53828897 H 8 7 6 2.085688766971 121.31318004 0.90509879 H 8 7 6 2.081307489634 121.74503680 180.56443356 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 22 Number of basis functions ... 1282 Number of shells ... 410 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 ... 6472 # of shells in Aux-J ... 1516 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 6472 # of shells in Aux-JK ... 1516 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 6472 # of shells in Aux-C ... 1516 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 410 => 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 ... 84255 Shell pairs after pre-screening ... 54373 Total number of primitive shell pairs ... 157382 Primitive shell pairs kept ... 80135 la=0 lb=0: 8480 shell pairs la=1 lb=0: 13402 shell pairs la=1 lb=1: 5407 shell pairs la=2 lb=0: 8055 shell pairs la=2 lb=1: 6401 shell pairs la=2 lb=2: 1904 shell pairs la=3 lb=0: 3659 shell pairs la=3 lb=1: 2867 shell pairs la=3 lb=2: 1660 shell pairs la=3 lb=3: 405 shell pairs la=4 lb=0: 843 shell pairs la=4 lb=1: 677 shell pairs la=4 lb=2: 406 shell pairs la=4 lb=3: 182 shell pairs la=4 lb=4: 25 shell pairs Checking whether 4 symmetric matrices of dimension 1282 fit in memory :Max Core in MB = 4096.00 MB in use = 73.03 MB left = 4022.97 MB needed = 25.10 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.7 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.5 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.425117454669 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.575e-05 Time for diagonalization ... 0.208 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.136 sec Total time needed ... 0.356 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 ... 97776 Total number of batches ... 1540 Average number of points per batch ... 63 Average number of grid points per atom ... 4444 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 9.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 151.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 6472 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 62 Basis Dimension Dim .... 1282 Nuclear Repulsion ENuc .... 341.4251174547 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 ( 0.3 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 sec) promolecular density results # of electrons = 62.004215016 EX = -44.942036547 EC = -1.988833255 EX+EC = -46.930869802 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.4 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 2.2 sec Maximum memory used throughout the entire GUESS-calculation: 127.2 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -312.6841978136446301 0.00e+00 6.76e-04 2.96e-02 1.70e-01 0.700 6.4 2 -312.8049440480642147 -1.21e-01 5.01e-04 1.78e-02 8.14e-02 0.700 6.4 ***Turning on AO-DIIS*** 3 -312.8480500882455431 -4.31e-02 2.22e-04 5.72e-03 2.52e-02 0.700 5.9 4 -312.8725837133135315 -2.45e-02 3.88e-04 1.03e-02 9.66e-03 0.000 5.7 5 -312.9280694352282239 -5.55e-02 9.18e-05 2.41e-03 8.08e-03 0.000 7.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -312.9287614401776523 -6.92e-04 3.74e-05 1.17e-03 1.85e-03 8.6 *** Restarting incremental Fock matrix formation *** 7 -312.9288187147656686 -5.73e-05 4.18e-05 1.61e-03 3.00e-04 6.3 8 -312.9288126548662490 6.06e-06 1.27e-05 5.61e-04 8.45e-04 5.0 9 -312.9288251002334960 -1.24e-05 1.42e-05 5.28e-04 2.48e-04 5.0 10 -312.9288234263273694 1.67e-06 5.29e-06 1.66e-04 1.15e-04 5.0 11 -312.9288267233575311 -3.30e-06 2.15e-06 6.66e-05 1.60e-05 4.9 12 -312.9288267599364985 -3.66e-08 7.67e-07 1.58e-05 1.72e-05 4.7 13 -312.9288266059236889 1.54e-07 8.27e-07 1.98e-05 1.36e-05 4.4 14 -312.9288265205603352 8.54e-08 4.68e-07 1.09e-05 2.20e-05 5.4 15 -312.9288265490230856 -2.85e-08 8.56e-07 3.15e-05 2.33e-06 5.6 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -312.92882633092285 Eh -8515.22627 eV Components: Nuclear Repulsion : 341.42511745466874 Eh 9290.64977 eV Electronic Energy : -654.35394378559158 Eh -17805.87604 eV One Electron Energy: -1096.36289521335289 Eh -29833.55109 eV Two Electron Energy: 442.00895142776125 Eh 12027.67504 eV Virial components: Potential Energy : -623.97256674661048 Eh -16979.15674 eV Kinetic Energy : 311.04374041568764 Eh 8463.93047 eV Virial Ratio : 2.00606051712443 DFT components: N(Alpha) : 30.999995733661 electrons N(Beta) : 30.999995733661 electrons N(Total) : 61.999991467321 electrons E(X) : -46.085996914794 Eh E(C) : -1.988225932390 Eh E(XC) : -48.074222847183 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.8463e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1540e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.5578e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8465e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3316e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.1727e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.892739 -269.1951 1 2.0000 -9.892696 -269.1939 2 2.0000 -9.892050 -269.1764 3 2.0000 -9.891418 -269.1592 4 2.0000 -9.889701 -269.1125 5 2.0000 -9.888601 -269.0825 6 2.0000 -9.881414 -268.8869 7 2.0000 -9.880457 -268.8609 8 2.0000 -0.743341 -20.2273 9 2.0000 -0.718761 -19.5585 10 2.0000 -0.680339 -18.5130 11 2.0000 -0.636154 -17.3106 12 2.0000 -0.577379 -15.7113 13 2.0000 -0.532098 -14.4791 14 2.0000 -0.495300 -13.4778 15 2.0000 -0.488159 -13.2835 16 2.0000 -0.432716 -11.7748 17 2.0000 -0.414248 -11.2723 18 2.0000 -0.407988 -11.1019 19 2.0000 -0.390467 -10.6251 20 2.0000 -0.366126 -9.9628 21 2.0000 -0.361526 -9.8376 22 2.0000 -0.354633 -9.6501 23 2.0000 -0.325229 -8.8499 24 2.0000 -0.313523 -8.5314 25 2.0000 -0.306235 -8.3331 26 2.0000 -0.299013 -8.1365 27 2.0000 -0.285030 -7.7561 28 2.0000 -0.280196 -7.6245 29 2.0000 -0.231875 -6.3096 30 2.0000 -0.228216 -6.2101 31 0.0000 -0.035246 -0.9591 32 0.0000 -0.032005 -0.8709 33 0.0000 -0.006052 -0.1647 34 0.0000 -0.002846 -0.0774 35 0.0000 0.003732 0.1016 36 0.0000 0.005707 0.1553 37 0.0000 0.018407 0.5009 38 0.0000 0.021208 0.5771 39 0.0000 0.040298 1.0966 40 0.0000 0.042562 1.1582 41 0.0000 0.045261 1.2316 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.222405 1 C : -0.101549 2 C : -0.166652 3 C : -0.203503 4 C : -0.200477 5 C : -0.171982 6 C : -0.111217 7 C : -0.216253 8 H : 0.088509 9 H : 0.103239 10 H : 0.079417 11 H : 0.088546 12 H : 0.110990 13 H : 0.121906 14 H : 0.113835 15 H : 0.105907 16 H : 0.121661 17 H : 0.105240 18 H : 0.087138 19 H : 0.079766 20 H : 0.086960 21 H : 0.100924 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.227157 s : 3.227157 pz : 0.982436 p : 2.929292 px : 0.941119 py : 1.005737 dz2 : 0.004903 d : 0.060104 dxz : 0.013014 dyz : 0.003515 dx2y2 : 0.010344 dxy : 0.028328 f0 : 0.000834 f : 0.005413 f+1 : 0.000693 f-1 : 0.000278 f+2 : 0.000938 f-2 : 0.000435 f+3 : 0.000934 f-3 : 0.001301 g0 : 0.000016 g : 0.000439 g+1 : 0.000038 g-1 : 0.000015 g+2 : 0.000033 g-2 : 0.000010 g+3 : 0.000092 g-3 : 0.000017 g+4 : 0.000112 g-4 : 0.000106 1 C s : 3.193959 s : 3.193959 pz : 0.949104 p : 2.796319 px : 0.897798 py : 0.949417 dz2 : 0.006281 d : 0.102914 dxz : 0.024654 dyz : 0.009884 dx2y2 : 0.028231 dxy : 0.033863 f0 : 0.001077 f : 0.007884 f+1 : 0.000880 f-1 : 0.000394 f+2 : 0.001017 f-2 : 0.000968 f+3 : 0.001394 f-3 : 0.002155 g0 : 0.000019 g : 0.000473 g+1 : 0.000044 g-1 : 0.000020 g+2 : 0.000035 g-2 : 0.000018 g+3 : 0.000088 g-3 : 0.000031 g+4 : 0.000104 g-4 : 0.000115 2 C s : 3.241791 s : 3.241791 pz : 0.958623 p : 2.806839 px : 0.915964 py : 0.932252 dz2 : 0.023335 d : 0.110629 dxz : 0.027017 dyz : 0.016923 dx2y2 : 0.019095 dxy : 0.024260 f0 : 0.000892 f : 0.006943 f+1 : 0.001244 f-1 : 0.000527 f+2 : 0.000718 f-2 : 0.001315 f+3 : 0.001285 f-3 : 0.000961 g0 : 0.000027 g : 0.000449 g+1 : 0.000075 g-1 : 0.000032 g+2 : 0.000027 g-2 : 0.000080 g+3 : 0.000062 g-3 : 0.000047 g+4 : 0.000044 g-4 : 0.000055 3 C s : 3.227396 s : 3.227396 pz : 0.994179 p : 2.848837 px : 0.902019 py : 0.952639 dz2 : 0.025305 d : 0.119694 dxz : 0.026698 dyz : 0.018797 dx2y2 : 0.022997 dxy : 0.025896 f0 : 0.000940 f : 0.007136 f+1 : 0.001244 f-1 : 0.000560 f+2 : 0.000752 f-2 : 0.001375 f+3 : 0.001255 f-3 : 0.001010 g0 : 0.000029 g : 0.000440 g+1 : 0.000076 g-1 : 0.000034 g+2 : 0.000027 g-2 : 0.000073 g+3 : 0.000058 g-3 : 0.000044 g+4 : 0.000043 g-4 : 0.000057 4 C s : 3.259706 s : 3.259706 pz : 0.963676 p : 2.812954 px : 0.905447 py : 0.943831 dz2 : 0.024668 d : 0.120290 dxz : 0.029927 dyz : 0.017410 dx2y2 : 0.023294 dxy : 0.024991 f0 : 0.000971 f : 0.007089 f+1 : 0.001260 f-1 : 0.000538 f+2 : 0.000799 f-2 : 0.001353 f+3 : 0.001230 f-3 : 0.000939 g0 : 0.000030 g : 0.000437 g+1 : 0.000081 g-1 : 0.000028 g+2 : 0.000034 g-2 : 0.000071 g+3 : 0.000053 g-3 : 0.000040 g+4 : 0.000043 g-4 : 0.000058 5 C s : 3.230122 s : 3.230122 pz : 0.950752 p : 2.824541 px : 0.951890 py : 0.921900 dz2 : 0.026110 d : 0.110063 dxz : 0.023577 dyz : 0.014098 dx2y2 : 0.014777 dxy : 0.031502 f0 : 0.000829 f : 0.006810 f+1 : 0.001288 f-1 : 0.000750 f+2 : 0.000641 f-2 : 0.001136 f+3 : 0.001033 f-3 : 0.001133 g0 : 0.000036 g : 0.000445 g+1 : 0.000083 g-1 : 0.000019 g+2 : 0.000034 g-2 : 0.000078 g+3 : 0.000053 g-3 : 0.000035 g+4 : 0.000058 g-4 : 0.000049 6 C s : 3.189921 s : 3.189921 pz : 0.931923 p : 2.805886 px : 0.914002 py : 0.959961 dz2 : 0.008417 d : 0.107088 dxz : 0.023855 dyz : 0.007368 dx2y2 : 0.027758 dxy : 0.039691 f0 : 0.000885 f : 0.007850 f+1 : 0.000945 f-1 : 0.000726 f+2 : 0.000894 f-2 : 0.000737 f+3 : 0.001178 f-3 : 0.002484 g0 : 0.000026 g : 0.000473 g+1 : 0.000033 g-1 : 0.000010 g+2 : 0.000041 g-2 : 0.000027 g+3 : 0.000078 g-3 : 0.000014 g+4 : 0.000113 g-4 : 0.000130 7 C s : 3.222429 s : 3.222429 pz : 0.979980 p : 2.927024 px : 0.941743 py : 1.005302 dz2 : 0.006050 d : 0.060955 dxz : 0.011987 dyz : 0.001780 dx2y2 : 0.010171 dxy : 0.030966 f0 : 0.000718 f : 0.005405 f+1 : 0.000816 f-1 : 0.000534 f+2 : 0.000691 f-2 : 0.000241 f+3 : 0.001088 f-3 : 0.001317 g0 : 0.000018 g : 0.000439 g+1 : 0.000028 g-1 : 0.000008 g+2 : 0.000038 g-2 : 0.000020 g+3 : 0.000078 g-3 : 0.000007 g+4 : 0.000113 g-4 : 0.000130 8 H s : 0.862971 s : 0.862971 pz : 0.018120 p : 0.044729 px : 0.010750 py : 0.015859 dz2 : 0.000626 d : 0.003762 dxz : 0.000432 dyz : 0.000828 dx2y2 : 0.001012 dxy : 0.000865 f0 : 0.000001 f : 0.000028 f+1 : 0.000003 f-1 : 0.000009 f+2 : 0.000003 f-2 : 0.000004 f+3 : 0.000002 f-3 : 0.000007 9 H s : 0.848923 s : 0.848923 pz : 0.018005 p : 0.044042 px : 0.012335 py : 0.013702 dz2 : 0.000304 d : 0.003768 dxz : 0.000707 dyz : 0.000765 dx2y2 : 0.001406 dxy : 0.000586 f0 : 0.000004 f : 0.000028 f+1 : 0.000002 f-1 : 0.000003 f+2 : 0.000001 f-2 : 0.000008 f+3 : 0.000004 f-3 : 0.000007 10 H s : 0.873255 s : 0.873255 pz : 0.017279 p : 0.043591 px : 0.011922 py : 0.014390 dz2 : 0.000562 d : 0.003710 dxz : 0.000449 dyz : 0.000833 dx2y2 : 0.000907 dxy : 0.000958 f0 : 0.000001 f : 0.000028 f+1 : 0.000002 f-1 : 0.000008 f+2 : 0.000003 f-2 : 0.000004 f+3 : 0.000003 f-3 : 0.000007 11 H s : 0.865944 s : 0.865944 pz : 0.014419 p : 0.041211 px : 0.014406 py : 0.012386 dz2 : 0.000547 d : 0.004262 dxz : 0.000659 dyz : 0.001006 dx2y2 : 0.001172 dxy : 0.000879 f0 : 0.000002 f : 0.000037 f+1 : 0.000003 f-1 : 0.000007 f+2 : 0.000004 f-2 : 0.000007 f+3 : 0.000003 f-3 : 0.000011 12 H s : 0.842991 s : 0.842991 pz : 0.013153 p : 0.041839 px : 0.014477 py : 0.014208 dz2 : 0.001179 d : 0.004143 dxz : 0.000932 dyz : 0.001052 dx2y2 : 0.000353 dxy : 0.000626 f0 : 0.000010 f : 0.000037 f+1 : 0.000006 f-1 : 0.000006 f+2 : 0.000006 f-2 : 0.000007 f+3 : 0.000001 f-3 : 0.000001 13 H s : 0.831711 s : 0.831711 pz : 0.014590 p : 0.042267 px : 0.014316 py : 0.013360 dz2 : 0.001109 d : 0.004081 dxz : 0.001030 dyz : 0.001051 dx2y2 : 0.000331 dxy : 0.000561 f0 : 0.000010 f : 0.000035 f+1 : 0.000005 f-1 : 0.000006 f+2 : 0.000005 f-2 : 0.000007 f+3 : 0.000001 f-3 : 0.000001 14 H s : 0.840681 s : 0.840681 pz : 0.014620 p : 0.041390 px : 0.015751 py : 0.011019 dz2 : 0.000521 d : 0.004059 dxz : 0.000669 dyz : 0.000969 dx2y2 : 0.000983 dxy : 0.000916 f0 : 0.000002 f : 0.000036 f+1 : 0.000003 f-1 : 0.000007 f+2 : 0.000003 f-2 : 0.000007 f+3 : 0.000003 f-3 : 0.000010 15 H s : 0.851090 s : 0.851090 pz : 0.014177 p : 0.038916 px : 0.013207 py : 0.011532 dz2 : 0.000443 d : 0.004052 dxz : 0.000637 dyz : 0.001010 dx2y2 : 0.001075 dxy : 0.000887 f0 : 0.000003 f : 0.000036 f+1 : 0.000003 f-1 : 0.000005 f+2 : 0.000003 f-2 : 0.000007 f+3 : 0.000003 f-3 : 0.000011 16 H s : 0.834779 s : 0.834779 pz : 0.011467 p : 0.039493 px : 0.013595 py : 0.014430 dz2 : 0.001072 d : 0.004031 dxz : 0.000930 dyz : 0.001072 dx2y2 : 0.000340 dxy : 0.000617 f0 : 0.000010 f : 0.000035 f+1 : 0.000005 f-1 : 0.000006 f+2 : 0.000005 f-2 : 0.000007 f+3 : 0.000001 f-3 : 0.000001 17 H s : 0.848848 s : 0.848848 pz : 0.012550 p : 0.041724 px : 0.015054 py : 0.014119 dz2 : 0.001134 d : 0.004151 dxz : 0.000914 dyz : 0.001130 dx2y2 : 0.000317 dxy : 0.000657 f0 : 0.000012 f : 0.000037 f+1 : 0.000004 f-1 : 0.000006 f+2 : 0.000005 f-2 : 0.000009 f+3 : 0.000001 f-3 : 0.000002 18 H s : 0.868163 s : 0.868163 pz : 0.014369 p : 0.040405 px : 0.013223 py : 0.012813 dz2 : 0.000282 d : 0.004256 dxz : 0.000815 dyz : 0.000984 dx2y2 : 0.001578 dxy : 0.000597 f0 : 0.000005 f : 0.000038 f+1 : 0.000002 f-1 : 0.000003 f+2 : 0.000002 f-2 : 0.000009 f+3 : 0.000004 f-3 : 0.000012 19 H s : 0.871959 s : 0.871959 pz : 0.017097 p : 0.044495 px : 0.013370 py : 0.014028 dz2 : 0.000199 d : 0.003753 dxz : 0.000489 dyz : 0.000992 dx2y2 : 0.001231 dxy : 0.000841 f0 : 0.000006 f : 0.000028 f+1 : 0.000001 f-1 : 0.000000 f+2 : 0.000002 f-2 : 0.000008 f+3 : 0.000002 f-3 : 0.000010 20 H s : 0.864588 s : 0.864588 pz : 0.017839 p : 0.044668 px : 0.011380 py : 0.015450 dz2 : 0.000223 d : 0.003756 dxz : 0.000507 dyz : 0.000971 dx2y2 : 0.001336 dxy : 0.000719 f0 : 0.000006 f : 0.000028 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000001 f-2 : 0.000008 f+3 : 0.000001 f-3 : 0.000010 21 H s : 0.850982 s : 0.850982 pz : 0.018875 p : 0.044286 px : 0.011941 py : 0.013470 dz2 : 0.000407 d : 0.003780 dxz : 0.000534 dyz : 0.000858 dx2y2 : 0.001264 dxy : 0.000717 f0 : 0.000004 f : 0.000028 f+1 : 0.000003 f-1 : 0.000004 f+2 : 0.000002 f-2 : 0.000006 f+3 : 0.000001 f-3 : 0.000009 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.243505 1 C : 0.072285 2 C : 0.119477 3 C : 0.133495 4 C : 0.139962 5 C : 0.120496 6 C : 0.070466 7 C : 0.245732 8 H : -0.110481 9 H : -0.112012 10 H : -0.088564 11 H : -0.064690 12 H : -0.063626 13 H : -0.063829 14 H : -0.069683 15 H : -0.066157 16 H : -0.064977 17 H : -0.064397 18 H : -0.064872 19 H : -0.091049 20 H : -0.109458 21 H : -0.111623 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.625780 s : 2.625780 pz : 0.820504 p : 2.761793 px : 1.005190 py : 0.936099 dz2 : 0.024567 d : 0.336185 dxz : 0.059752 dyz : 0.016885 dx2y2 : 0.078905 dxy : 0.156076 f0 : 0.002353 f : 0.030976 f+1 : 0.003494 f-1 : 0.000960 f+2 : 0.005340 f-2 : 0.002072 f+3 : 0.006375 f-3 : 0.010384 g0 : 0.000134 g : 0.001761 g+1 : 0.000316 g-1 : 0.000101 g+2 : 0.000163 g-2 : 0.000191 g+3 : 0.000179 g-3 : 0.000099 g+4 : 0.000217 g-4 : 0.000360 1 C s : 2.616418 s : 2.616418 pz : 0.796562 p : 2.722695 px : 1.015059 py : 0.911075 dz2 : 0.035737 d : 0.538656 dxz : 0.116596 dyz : 0.051181 dx2y2 : 0.154702 dxy : 0.180440 f0 : 0.003803 f : 0.047495 f+1 : 0.004915 f-1 : 0.001736 f+2 : 0.005956 f-2 : 0.006154 f+3 : 0.009113 f-3 : 0.015818 g0 : 0.000188 g : 0.002450 g+1 : 0.000419 g-1 : 0.000160 g+2 : 0.000161 g-2 : 0.000250 g+3 : 0.000243 g-3 : 0.000181 g+4 : 0.000278 g-4 : 0.000571 2 C s : 2.544445 s : 2.544445 pz : 0.910064 p : 2.731283 px : 0.909058 py : 0.912161 dz2 : 0.107602 d : 0.550606 dxz : 0.123048 dyz : 0.081440 dx2y2 : 0.100435 dxy : 0.138080 f0 : 0.006820 f : 0.052759 f+1 : 0.008320 f-1 : 0.005191 f+2 : 0.006846 f-2 : 0.008020 f+3 : 0.009613 f-3 : 0.007949 g0 : 0.000079 g : 0.001431 g+1 : 0.000224 g-1 : 0.000132 g+2 : 0.000112 g-2 : 0.000144 g+3 : 0.000208 g-3 : 0.000144 g+4 : 0.000115 g-4 : 0.000273 3 C s : 2.541885 s : 2.541885 pz : 0.911384 p : 2.717242 px : 0.899419 py : 0.906438 dz2 : 0.108811 d : 0.554131 dxz : 0.126141 dyz : 0.083225 dx2y2 : 0.104880 dxy : 0.131074 f0 : 0.007099 f : 0.051870 f+1 : 0.007926 f-1 : 0.005085 f+2 : 0.006779 f-2 : 0.008341 f+3 : 0.008808 f-3 : 0.007832 g0 : 0.000060 g : 0.001377 g+1 : 0.000229 g-1 : 0.000139 g+2 : 0.000114 g-2 : 0.000127 g+3 : 0.000205 g-3 : 0.000150 g+4 : 0.000100 g-4 : 0.000252 4 C s : 2.543584 s : 2.543584 pz : 0.908750 p : 2.712358 px : 0.898989 py : 0.904619 dz2 : 0.110376 d : 0.551385 dxz : 0.131218 dyz : 0.078068 dx2y2 : 0.101305 dxy : 0.130419 f0 : 0.007268 f : 0.051341 f+1 : 0.007698 f-1 : 0.005260 f+2 : 0.006545 f-2 : 0.008545 f+3 : 0.008575 f-3 : 0.007449 g0 : 0.000064 g : 0.001370 g+1 : 0.000236 g-1 : 0.000130 g+2 : 0.000115 g-2 : 0.000128 g+3 : 0.000184 g-3 : 0.000169 g+4 : 0.000089 g-4 : 0.000255 5 C s : 2.544314 s : 2.544314 pz : 0.905295 p : 2.735312 px : 0.914684 py : 0.915333 dz2 : 0.118417 d : 0.546271 dxz : 0.118001 dyz : 0.073388 dx2y2 : 0.089124 dxy : 0.147341 f0 : 0.006384 f : 0.052192 f+1 : 0.008691 f-1 : 0.006302 f+2 : 0.006787 f-2 : 0.007150 f+3 : 0.008027 f-3 : 0.008853 g0 : 0.000098 g : 0.001415 g+1 : 0.000221 g-1 : 0.000100 g+2 : 0.000119 g-2 : 0.000161 g+3 : 0.000191 g-3 : 0.000153 g+4 : 0.000188 g-4 : 0.000184 6 C s : 2.614381 s : 2.614381 pz : 0.777322 p : 2.727642 px : 1.017024 py : 0.933296 dz2 : 0.048255 d : 0.537469 dxz : 0.099187 dyz : 0.039713 dx2y2 : 0.148673 dxy : 0.201640 f0 : 0.002369 f : 0.047605 f+1 : 0.004149 f-1 : 0.003571 f+2 : 0.006731 f-2 : 0.004660 f+3 : 0.007963 f-3 : 0.018162 g0 : 0.000219 g : 0.002437 g+1 : 0.000344 g-1 : 0.000126 g+2 : 0.000280 g-2 : 0.000314 g+3 : 0.000176 g-3 : 0.000159 g+4 : 0.000269 g-4 : 0.000550 7 C s : 2.625572 s : 2.625572 pz : 0.805626 p : 2.758715 px : 1.000897 py : 0.952192 dz2 : 0.027711 d : 0.337201 dxz : 0.049636 dyz : 0.008358 dx2y2 : 0.078787 dxy : 0.172708 f0 : 0.001414 f : 0.031019 f+1 : 0.003335 f-1 : 0.001703 f+2 : 0.005710 f-2 : 0.001228 f+3 : 0.006606 f-3 : 0.011023 g0 : 0.000149 g : 0.001761 g+1 : 0.000313 g-1 : 0.000067 g+2 : 0.000241 g-2 : 0.000204 g+3 : 0.000119 g-3 : 0.000094 g+4 : 0.000137 g-4 : 0.000439 8 H s : 0.811831 s : 0.811831 pz : 0.074138 p : 0.238881 px : 0.062038 py : 0.102705 dz2 : 0.008350 d : 0.058185 dxz : 0.005977 dyz : 0.013083 dx2y2 : 0.015242 dxy : 0.015533 f0 : 0.000086 f : 0.001583 f+1 : 0.000090 f-1 : 0.000305 f+2 : 0.000201 f-2 : 0.000246 f+3 : 0.000248 f-3 : 0.000407 9 H s : 0.814556 s : 0.814556 pz : 0.069815 p : 0.238050 px : 0.074869 py : 0.093366 dz2 : 0.005306 d : 0.057816 dxz : 0.008610 dyz : 0.010780 dx2y2 : 0.020048 dxy : 0.013073 f0 : 0.000166 f : 0.001590 f+1 : 0.000116 f-1 : 0.000135 f+2 : 0.000070 f-2 : 0.000317 f+3 : 0.000328 f-3 : 0.000459 10 H s : 0.797638 s : 0.797638 pz : 0.068330 p : 0.230350 px : 0.060076 py : 0.101944 dz2 : 0.008189 d : 0.058974 dxz : 0.005529 dyz : 0.013604 dx2y2 : 0.015627 dxy : 0.016024 f0 : 0.000089 f : 0.001603 f+1 : 0.000071 f-1 : 0.000308 f+2 : 0.000225 f-2 : 0.000235 f+3 : 0.000266 f-3 : 0.000409 11 H s : 0.771163 s : 0.771163 pz : 0.065722 p : 0.229717 px : 0.066820 py : 0.097175 dz2 : 0.008455 d : 0.062154 dxz : 0.007233 dyz : 0.013772 dx2y2 : 0.017349 dxy : 0.015345 f0 : 0.000113 f : 0.001655 f+1 : 0.000113 f-1 : 0.000285 f+2 : 0.000177 f-2 : 0.000257 f+3 : 0.000263 f-3 : 0.000447 12 H s : 0.767144 s : 0.767144 pz : 0.097029 p : 0.232839 px : 0.071683 py : 0.064127 dz2 : 0.018834 d : 0.062008 dxz : 0.015062 dyz : 0.016009 dx2y2 : 0.004618 dxy : 0.007485 f0 : 0.000430 f : 0.001635 f+1 : 0.000298 f-1 : 0.000294 f+2 : 0.000235 f-2 : 0.000297 f+3 : 0.000033 f-3 : 0.000049 13 H s : 0.769748 s : 0.769748 pz : 0.099330 p : 0.230345 px : 0.066880 py : 0.064134 dz2 : 0.018585 d : 0.062089 dxz : 0.015771 dyz : 0.016629 dx2y2 : 0.004142 dxy : 0.006962 f0 : 0.000440 f : 0.001647 f+1 : 0.000307 f-1 : 0.000310 f+2 : 0.000222 f-2 : 0.000297 f+3 : 0.000028 f-3 : 0.000043 14 H s : 0.770752 s : 0.770752 pz : 0.067497 p : 0.235287 px : 0.069757 py : 0.098033 dz2 : 0.008614 d : 0.061997 dxz : 0.006858 dyz : 0.014125 dx2y2 : 0.016492 dxy : 0.015908 f0 : 0.000112 f : 0.001647 f+1 : 0.000105 f-1 : 0.000297 f+2 : 0.000180 f-2 : 0.000251 f+3 : 0.000269 f-3 : 0.000434 15 H s : 0.771830 s : 0.771830 pz : 0.064285 p : 0.230672 px : 0.068760 py : 0.097626 dz2 : 0.007603 d : 0.062007 dxz : 0.006988 dyz : 0.014215 dx2y2 : 0.017494 dxy : 0.015707 f0 : 0.000132 f : 0.001648 f+1 : 0.000099 f-1 : 0.000262 f+2 : 0.000153 f-2 : 0.000263 f+3 : 0.000272 f-3 : 0.000468 16 H s : 0.770682 s : 0.770682 pz : 0.099705 p : 0.230661 px : 0.068157 py : 0.062799 dz2 : 0.018883 d : 0.061988 dxz : 0.015550 dyz : 0.016134 dx2y2 : 0.004135 dxy : 0.007287 f0 : 0.000449 f : 0.001646 f+1 : 0.000305 f-1 : 0.000290 f+2 : 0.000215 f-2 : 0.000310 f+3 : 0.000028 f-3 : 0.000049 17 H s : 0.767784 s : 0.767784 pz : 0.098417 p : 0.233026 px : 0.072609 py : 0.062000 dz2 : 0.019936 d : 0.061952 dxz : 0.015392 dyz : 0.014991 dx2y2 : 0.004308 dxy : 0.007326 f0 : 0.000494 f : 0.001636 f+1 : 0.000318 f-1 : 0.000249 f+2 : 0.000209 f-2 : 0.000291 f+3 : 0.000028 f-3 : 0.000047 18 H s : 0.771371 s : 0.771371 pz : 0.061772 p : 0.229578 px : 0.076397 py : 0.091409 dz2 : 0.004761 d : 0.062263 dxz : 0.009882 dyz : 0.013265 dx2y2 : 0.020842 dxy : 0.013514 f0 : 0.000207 f : 0.001661 f+1 : 0.000087 f-1 : 0.000137 f+2 : 0.000075 f-2 : 0.000365 f+3 : 0.000283 f-3 : 0.000507 19 H s : 0.795713 s : 0.795713 pz : 0.062275 p : 0.234509 px : 0.069664 py : 0.102571 dz2 : 0.004546 d : 0.059219 dxz : 0.005085 dyz : 0.013766 dx2y2 : 0.019647 dxy : 0.016174 f0 : 0.000196 f : 0.001609 f+1 : 0.000064 f-1 : 0.000131 f+2 : 0.000087 f-2 : 0.000260 f+3 : 0.000282 f-3 : 0.000589 20 H s : 0.811158 s : 0.811158 pz : 0.066347 p : 0.238569 px : 0.068288 py : 0.103934 dz2 : 0.004206 d : 0.058149 dxz : 0.005715 dyz : 0.013543 dx2y2 : 0.019247 dxy : 0.015439 f0 : 0.000203 f : 0.001582 f+1 : 0.000070 f-1 : 0.000115 f+2 : 0.000056 f-2 : 0.000295 f+3 : 0.000273 f-3 : 0.000570 21 H s : 0.814497 s : 0.814497 pz : 0.070905 p : 0.237777 px : 0.067518 py : 0.099354 dz2 : 0.005894 d : 0.057761 dxz : 0.006349 dyz : 0.012556 dx2y2 : 0.018450 dxy : 0.014512 f0 : 0.000140 f : 0.001588 f+1 : 0.000099 f-1 : 0.000193 f+2 : 0.000105 f-2 : 0.000278 f+3 : 0.000258 f-3 : 0.000515 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.2224 6.0000 -0.2224 3.9108 3.9108 -0.0000 1 C 6.1015 6.0000 -0.1015 3.9187 3.9187 0.0000 2 C 6.1667 6.0000 -0.1667 3.8935 3.8935 -0.0000 3 C 6.2035 6.0000 -0.2035 3.7824 3.7824 0.0000 4 C 6.2005 6.0000 -0.2005 3.8014 3.8014 -0.0000 5 C 6.1720 6.0000 -0.1720 3.9249 3.9249 -0.0000 6 C 6.1112 6.0000 -0.1112 3.9284 3.9284 0.0000 7 C 6.2163 6.0000 -0.2163 3.9253 3.9253 0.0000 8 H 0.9115 1.0000 0.0885 1.0427 1.0427 0.0000 9 H 0.8968 1.0000 0.1032 1.0237 1.0237 0.0000 10 H 0.9206 1.0000 0.0794 1.0371 1.0371 0.0000 11 H 0.9115 1.0000 0.0885 1.0233 1.0233 0.0000 12 H 0.8890 1.0000 0.1110 1.0106 1.0106 -0.0000 13 H 0.8781 1.0000 0.1219 1.0226 1.0226 0.0000 14 H 0.8862 1.0000 0.1138 1.0166 1.0166 0.0000 15 H 0.8941 1.0000 0.1059 1.0052 1.0052 -0.0000 16 H 0.8783 1.0000 0.1217 1.0093 1.0093 0.0000 17 H 0.8948 1.0000 0.1052 1.0091 1.0091 -0.0000 18 H 0.9129 1.0000 0.0871 1.0219 1.0219 0.0000 19 H 0.9202 1.0000 0.0798 1.0457 1.0457 -0.0000 20 H 0.9130 1.0000 0.0870 1.0450 1.0450 -0.0000 21 H 0.8991 1.0000 0.1009 1.0241 1.0241 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8538 B( 0-C , 8-H ) : 0.9930 B( 0-C , 9-H ) : 0.9876 B( 1-C , 2-C ) : 1.0153 B( 1-C , 10-H ) : 0.9884 B( 2-C , 3-C ) : 0.8993 B( 2-C , 11-H ) : 0.9763 B( 2-C , 12-H ) : 0.9650 B( 3-C , 4-C ) : 0.9156 B( 3-C , 13-H ) : 0.9789 B( 3-C , 14-H ) : 0.9687 B( 4-C , 5-C ) : 0.9311 B( 4-C , 15-H ) : 0.9783 B( 4-C , 16-H ) : 0.9683 B( 5-C , 6-C ) : 1.0050 B( 5-C , 17-H ) : 0.9638 B( 5-C , 18-H ) : 0.9783 B( 6-C , 7-C ) : 1.8664 B( 6-C , 19-H ) : 0.9887 B( 7-C , 20-H ) : 0.9921 B( 7-C , 21-H ) : 0.9878 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 34 sec Total time .... 94.207 sec Sum of individual times .... 88.627 sec ( 94.1%) SCF preparation .... 0.714 sec ( 0.8%) Fock matrix formation .... 77.183 sec ( 81.9%) Startup .... 0.279 sec ( 0.4% of F) Split-RI-J .... 62.028 sec ( 80.4% of F) XC integration .... 19.063 sec ( 24.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.264 sec ( 11.9% of XC) Density eval. .... 6.244 sec ( 32.8% of XC) XC-Functional eval. .... 0.076 sec ( 0.4% of XC) XC-Potential eval. .... 8.203 sec ( 43.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.072 sec ( 1.1%) Total Energy calculation .... 0.498 sec ( 0.5%) Population analysis .... 0.339 sec ( 0.4%) Orbital Transformation .... 1.081 sec ( 1.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 4.274 sec ( 4.5%) SOSCF solution .... 3.466 sec ( 3.7%) Finished LeanSCF after 94.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 163.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 22 Number of basis functions ... 1282 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 ( 14 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 14 nuclei) Geometric perturbations ... NO ( 22 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0076, -0.0829, 0.2022) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 4.7 sec) Calculating integrals ... SD/FC/EFG integrals done ( 4.2 sec) Property integrals calculated in 9.2 sec Maximum memory used throughout the entire PROPINT-calculation: 169.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -312.928826330923 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 22 Number of basis functions ... 1282 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 ... 0.007556 -0.082861 0.202187 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 66 perturbations) Nucleus-orbit perturbations ... YES ( 36 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 84 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 36 Total number of triplet perturbations ... 84 Total number of SOC perturbations ... 0 Using XC Grid ... (orca_sscc.grid_cpscf.tmp) Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1282 Dimension of the CPSCF-problem ... 38781 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 36 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.1340e-17 ( 2.5 sec 36/ 36 done) CP-SCF equations solved in 2.5 sec Response densities calculated in 1.8 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1282 Dimension of the CPSCF-problem ... 38781 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 84 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.8121e-01 ( 34.2 sec 0/ 84 done) ITERATION 1: ||err||_max = 8.3324e-02 ( 39.7 sec 0/ 84 done) ITERATION 2: ||err||_max = 2.2476e-02 ( 20.4 sec 0/ 84 done) ITERATION 3: ||err||_max = 2.1018e-03 ( 20.4 sec 8/ 84 done) ITERATION 4: ||err||_max = 2.7948e-04 ( 18.8 sec 72/ 84 done) ITERATION 5: ||err||_max = 2.7084e-05 ( 4.0 sec 84/ 84 done) CP-SCF equations solved in 137.6 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 2257.2 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 22 Number of basis functions ... 1282 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 ... 0.007556 -0.082861 0.202187 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 ( 14 nuclei, 66 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 : -312.9288263309228455 Eh Basis : AO X Y Z Electronic contribution: 0.061742048 -0.868118321 0.217360547 Nuclear contribution : -0.090085120 0.987925340 -0.253718981 ----------------------------------------- Total Dipole Moment : -0.028343072 0.119807019 -0.036358434 ----------------------------------------- Magnitude (a.u.) : 0.128370508 Magnitude (Debye) : 0.326291900 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.205757 0.021543 0.020632 Rotational constants in MHz : 6168.446081 645.852044 618.542945 Dipole components along the rotational axes: x,y,z [a.u.] : 0.043419 -0.119995 0.013967 x,y,z [Debye]: 0.110362 -0.305002 0.035501 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 66 ---- Number of nuclear pairs to calculate DSO terms: 66 Number of nuclear pairs to calculate PSO terms: 66 Number of nuclear pairs to calculate FC terms: 66 Number of nuclear pairs to calculate SD terms: 66 Number of nuclear pairs to calculate SD/FC terms: 66 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.6 sec) Processing PSO nuclear pairs ... done ( 1.4 sec) Processing SD/FC nuclear pairs ... done ( 2.9 sec) ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8797 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -9.1819 -6.1048 2.6681 2.5670 4.3221 -4.6192 -0.6942 -3.4458 -5.2916 Paramagnetic contribution to J (Hz): 9.0634 5.1155 -2.4360 -2.3652 -2.2381 3.3060 0.4633 2.2957 4.5397 Fermi-contact contribution to J (Hz): 3.1114 0.0000 0.0000 0.0000 3.1114 0.0000 0.0000 0.0000 3.1114 Spin-dipolar contribution to J (Hz): 0.7094 -0.9496 0.2479 0.9345 0.3923 -0.3509 -0.4837 -0.0873 -0.0751 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.1335 0.1564 0.7136 0.1564 -0.6940 1.6245 0.7136 1.6245 2.8275 Total spin-spin coupling tensor J (Hz): 1.5689 -1.7825 1.1936 1.2926 4.8939 -0.0397 -0.0010 0.3871 5.1119 Diagonalized JT*J matrix: J[8,9](DSO) -8.592 -6.627 5.068 iso= -3.384 J[8,9](PSO) 8.604 5.426 -2.665 iso= 3.788 J[8,9](FC) 3.111 3.111 3.111 iso= 3.111 J[8,9](SD) 0.713 -0.171 0.484 iso= 0.342 J[8,9](SD/FC) -2.190 3.515 -1.325 iso= 0.000 --------------- --------------- --------------- --------------- J[8,9](Total) 1.647 5.255 4.673 iso= 3.858 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1085 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0481 3.1152 -1.5606 3.8314 -2.0161 -1.7081 -1.8934 -1.6601 -4.3180 Paramagnetic contribution to J (Hz): 3.1674 -2.9784 1.4443 -3.5534 1.1925 1.8670 1.7270 1.8439 3.9681 Fermi-contact contribution to J (Hz): 17.8249 0.0000 0.0000 0.0000 17.8249 0.0000 0.0000 0.0000 17.8249 Spin-dipolar contribution to J (Hz): 0.4016 -0.1148 -0.0182 -0.1322 0.2695 -0.0974 -0.0103 -0.1035 -0.0029 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.3243 0.4374 0.0850 0.4374 0.8239 -0.2088 0.0850 -0.2088 0.5004 Total spin-spin coupling tensor J (Hz): 17.0215 0.4594 -0.0496 0.5831 18.0947 -0.1472 -0.0918 -0.1286 17.9725 Diagonalized JT*J matrix: J[8,10](DSO) -5.349 -5.207 1.174 iso= -3.127 J[8,10](PSO) 5.185 4.903 -1.760 iso= 2.776 J[8,10](FC) 17.825 17.825 17.825 iso= 17.825 J[8,10](SD) 0.470 -0.043 0.241 iso= 0.223 J[8,10](SD/FC) -1.321 0.434 0.887 iso= 0.000 --------------- --------------- --------------- --------------- J[8,10](Total) 16.810 17.912 18.367 iso= 17.696 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4718 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.6473 1.4384 -0.8391 -4.1388 0.5277 0.9526 0.9633 0.1919 1.3356 Paramagnetic contribution to J (Hz): -2.0175 -1.9107 0.8692 3.6784 -0.8710 -0.8975 -0.9545 -0.1322 -1.7439 Fermi-contact contribution to J (Hz): -0.4204 0.0000 0.0000 0.0000 -0.4204 0.0000 0.0000 0.0000 -0.4204 Spin-dipolar contribution to J (Hz): 0.1299 -0.0674 0.0008 0.0544 0.0969 -0.0427 -0.0394 -0.0281 0.0095 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4881 -0.4049 0.0311 -0.4049 -0.3318 0.1444 0.0311 0.1444 -0.1564 Total spin-spin coupling tensor J (Hz): 0.8275 -0.9446 0.0619 -0.8109 -0.9986 0.1568 0.0006 0.1760 -0.9755 Diagonalized JT*J matrix: J[8,11](DSO) 1.526 2.904 0.080 iso= 1.504 J[8,11](PSO) -1.909 -2.196 -0.527 iso= -1.544 J[8,11](FC) -0.420 -0.420 -0.420 iso= -0.420 J[8,11](SD) -0.006 0.133 0.110 iso= 0.079 J[8,11](SD/FC) -0.102 0.558 -0.456 iso= -0.000 --------------- --------------- --------------- --------------- J[8,11](Total) -0.912 0.979 -1.213 iso= -0.382 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5611 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5770 1.3556 -1.1834 -1.2009 -2.5310 0.4509 -2.7029 -0.4279 -1.2976 Paramagnetic contribution to J (Hz): -0.3130 -1.3995 1.0276 1.2129 2.3335 -0.4719 2.5422 0.4513 1.1729 Fermi-contact contribution to J (Hz): -2.4800 0.0000 0.0000 0.0000 -2.4800 0.0000 0.0000 0.0000 -2.4800 Spin-dipolar contribution to J (Hz): -0.0443 0.0686 0.0481 -0.0202 -0.0269 0.0238 -0.0153 0.0045 0.0008 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3060 -0.4149 -0.0552 -0.4149 -0.4324 0.0443 -0.0552 0.0443 0.1264 Total spin-spin coupling tensor J (Hz): -1.9543 -0.3903 -0.1629 -0.4231 -3.1368 0.0471 -0.2312 0.0723 -2.4775 Diagonalized JT*J matrix: J[8,12](DSO) 1.147 -2.189 -2.209 iso= -1.084 J[8,12](PSO) -0.862 2.011 2.044 iso= 1.064 J[8,12](FC) -2.480 -2.480 -2.480 iso= -2.480 J[8,12](SD) -0.058 0.002 -0.014 iso= -0.023 J[8,12](SD/FC) 0.484 0.119 -0.603 iso= -0.000 --------------- --------------- --------------- --------------- J[8,12](Total) -1.768 -2.537 -3.263 iso= -2.523 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7805 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4938 1.1084 -0.5243 0.6257 -0.1284 0.1287 2.3954 0.9473 -0.1639 Paramagnetic contribution to J (Hz): -0.3286 -1.0439 0.6534 -0.5685 0.0316 -0.0810 -2.2581 -0.9347 0.0745 Fermi-contact contribution to J (Hz): 0.1300 0.0000 0.0000 0.0000 0.1300 0.0000 0.0000 0.0000 0.1300 Spin-dipolar contribution to J (Hz): 0.0290 0.0004 -0.0280 -0.0270 -0.0256 -0.0116 0.0189 0.0143 0.0216 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0528 0.0806 0.0519 0.0806 0.0062 0.0427 0.0519 0.0427 0.0466 Total spin-spin coupling tensor J (Hz): 0.2713 0.1456 0.1529 0.1109 0.0138 0.0788 0.2081 0.0696 0.1088 Diagonalized JT*J matrix: J[8,13](DSO) -0.812 -0.639 1.652 iso= 0.067 J[8,13](PSO) 0.675 0.531 -1.429 iso= -0.074 J[8,13](FC) 0.130 0.130 0.130 iso= 0.130 J[8,13](SD) 0.029 -0.014 0.010 iso= 0.008 J[8,13](SD/FC) -0.032 -0.043 0.075 iso= 0.000 --------------- --------------- --------------- --------------- J[8,13](Total) -0.010 -0.034 0.438 iso= 0.131 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5403 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2007 1.2496 -0.5028 1.6407 -1.3584 0.0487 -0.0666 0.1588 -1.8892 Paramagnetic contribution to J (Hz): -0.0638 -1.1897 0.5183 -1.5706 1.3031 -0.0493 0.0785 -0.1620 1.8135 Fermi-contact contribution to J (Hz): 0.0598 0.0000 0.0000 0.0000 0.0598 0.0000 0.0000 0.0000 0.0598 Spin-dipolar contribution to J (Hz): -0.0302 -0.0266 -0.0062 0.0312 0.0195 0.0201 -0.0118 -0.0160 -0.0151 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1030 0.1202 -0.0691 0.1202 0.0650 0.0054 -0.0691 0.0054 0.0381 Total spin-spin coupling tensor J (Hz): 0.0634 0.1535 -0.0599 0.2216 0.0888 0.0248 -0.0690 -0.0138 0.0070 Diagonalized JT*J matrix: J[8,14](DSO) -1.772 -2.341 1.065 iso= -1.016 J[8,14](PSO) 1.692 2.290 -0.928 iso= 1.018 J[8,14](FC) 0.060 0.060 0.060 iso= 0.060 J[8,14](SD) -0.005 -0.009 -0.012 iso= -0.009 J[8,14](SD/FC) 0.042 -0.105 0.063 iso= 0.000 --------------- --------------- --------------- --------------- J[8,14](Total) 0.017 -0.105 0.247 iso= 0.053 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8578 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4962 0.5571 -0.3222 -1.4996 -0.2257 -0.0435 0.6786 0.1551 -0.1128 Paramagnetic contribution to J (Hz): -0.4089 -0.6063 0.3654 1.4581 0.1802 0.0384 -0.6496 -0.1607 0.0636 Fermi-contact contribution to J (Hz): 0.0480 0.0000 0.0000 0.0000 0.0480 0.0000 0.0000 0.0000 0.0480 Spin-dipolar contribution to J (Hz): 0.0035 0.0108 -0.0062 -0.0073 0.0058 -0.0009 0.0030 -0.0067 0.0007 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0152 -0.0231 0.0106 -0.0231 -0.0033 -0.0034 0.0106 -0.0034 -0.0118 Total spin-spin coupling tensor J (Hz): 0.1540 -0.0616 0.0475 -0.0720 0.0049 -0.0094 0.0426 -0.0157 -0.0123 Diagonalized JT*J matrix: J[8,15](DSO) -0.240 -0.337 0.734 iso= 0.053 J[8,15](PSO) 0.186 0.275 -0.625 iso= -0.055 J[8,15](FC) 0.048 0.048 0.048 iso= 0.048 J[8,15](SD) 0.002 0.006 0.002 iso= 0.003 J[8,15](SD/FC) -0.013 -0.018 0.030 iso= -0.000 --------------- --------------- --------------- --------------- J[8,15](Total) -0.017 -0.026 0.190 iso= 0.049 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4550 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.2453 -2.3407 0.1960 4.2433 -3.2741 0.0887 -2.3963 0.9906 -1.7026 Paramagnetic contribution to J (Hz): -2.3923 2.8716 -0.5825 -4.2405 2.1766 0.1451 2.2115 -0.8236 1.1781 Fermi-contact contribution to J (Hz): 10.5644 0.0000 0.0000 0.0000 10.5644 0.0000 0.0000 0.0000 10.5644 Spin-dipolar contribution to J (Hz): 0.1453 -0.4010 0.1039 0.4219 -0.0376 -0.1110 -0.2080 0.0084 -0.1416 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3516 -0.0748 0.1038 -0.0748 0.2281 -0.0156 0.1038 -0.0156 0.1234 Total spin-spin coupling tensor J (Hz): 11.2111 0.0550 -0.1787 0.3499 9.6575 0.1071 -0.2890 0.1597 10.0218 Diagonalized JT*J matrix: J[9,10](DSO) -3.666 -1.637 3.572 iso= -0.577 J[9,10](PSO) 2.449 1.151 -2.638 iso= 0.321 J[9,10](FC) 10.564 10.564 10.564 iso= 10.564 J[9,10](SD) -0.021 -0.169 0.156 iso= -0.011 J[9,10](SD/FC) 0.244 0.137 -0.381 iso= -0.000 --------------- --------------- --------------- --------------- J[9,10](Total) 9.570 10.046 11.274 iso= 10.297 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7621 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9538 -1.0446 0.2323 -3.0159 -0.2366 -0.5461 0.7692 -0.6206 -2.5338 Paramagnetic contribution to J (Hz): 2.0006 0.8797 -0.1970 2.7899 0.1244 0.5625 -0.7158 0.6326 2.3788 Fermi-contact contribution to J (Hz): -0.0701 0.0000 0.0000 0.0000 -0.0701 0.0000 0.0000 0.0000 -0.0701 Spin-dipolar contribution to J (Hz): 0.0174 -0.0511 0.0200 0.0755 -0.0022 -0.0080 -0.0286 0.0106 0.0058 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1317 0.1811 -0.0071 0.1811 -0.1600 0.1430 -0.0071 0.1430 0.2915 Total spin-spin coupling tensor J (Hz): -0.1376 -0.0349 0.0481 0.0306 -0.3444 0.1513 0.0177 0.1656 0.0722 Diagonalized JT*J matrix: J[9,11](DSO) -2.667 -2.018 -0.039 iso= -1.575 J[9,11](PSO) 2.538 2.044 -0.078 iso= 1.501 J[9,11](FC) -0.070 -0.070 -0.070 iso= -0.070 J[9,11](SD) 0.007 0.016 -0.003 iso= 0.007 J[9,11](SD/FC) 0.301 -0.094 -0.207 iso= -0.000 --------------- --------------- --------------- --------------- J[9,11](Total) 0.109 -0.122 -0.397 iso= -0.137 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1593 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3565 -1.6343 0.1487 -1.4405 -1.5942 -0.0838 -1.7435 1.0458 -2.6299 Paramagnetic contribution to J (Hz): 0.4825 1.5006 -0.1761 1.3532 1.5481 0.0822 1.7027 -1.0276 2.5186 Fermi-contact contribution to J (Hz): -1.9861 0.0000 0.0000 0.0000 -1.9861 0.0000 0.0000 0.0000 -1.9861 Spin-dipolar contribution to J (Hz): 0.0263 0.0098 0.0054 -0.0057 0.0496 0.0097 -0.0093 -0.0078 -0.0221 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1265 0.6466 -0.2486 0.6466 -0.0953 -0.1140 -0.2486 -0.1140 -0.0313 Total spin-spin coupling tensor J (Hz): -1.7073 0.5227 -0.2706 0.5535 -2.0779 -0.1060 -0.2987 -0.1035 -2.1508 Diagonalized JT*J matrix: J[9,12](DSO) -2.010 -2.263 -0.308 iso= -1.527 J[9,12](PSO) 1.983 2.160 0.406 iso= 1.516 J[9,12](FC) -1.986 -1.986 -1.986 iso= -1.986 J[9,12](SD) 0.031 -0.009 0.032 iso= 0.018 J[9,12](SD/FC) 0.752 -0.122 -0.630 iso= -0.000 --------------- --------------- --------------- --------------- J[9,12](Total) -1.230 -2.220 -2.486 iso= -1.979 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3906 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2646 -0.8288 0.1855 0.1049 -1.0380 0.0494 2.0019 -1.0734 -0.4482 Paramagnetic contribution to J (Hz): 0.3508 0.7696 -0.0933 -0.1389 0.9842 -0.0542 -1.9047 1.0363 0.4022 Fermi-contact contribution to J (Hz): 0.2206 0.0000 0.0000 0.0000 0.2206 0.0000 0.0000 0.0000 0.2206 Spin-dipolar contribution to J (Hz): 0.0338 0.0347 0.0043 0.0316 0.0018 -0.0194 -0.0148 -0.0069 0.0166 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0817 -0.0488 -0.0039 -0.0488 0.0319 -0.0372 -0.0039 -0.0372 0.0498 Total spin-spin coupling tensor J (Hz): 0.2589 -0.0733 0.0926 -0.0511 0.2005 -0.0615 0.0786 -0.0812 0.2411 Diagonalized JT*J matrix: J[9,13](DSO) -1.339 -1.260 0.849 iso= -0.584 J[9,13](PSO) 1.266 1.203 -0.731 iso= 0.579 J[9,13](FC) 0.221 0.221 0.221 iso= 0.221 J[9,13](SD) -0.007 0.056 0.004 iso= 0.017 J[9,13](SD/FC) 0.007 -0.049 0.042 iso= 0.000 --------------- --------------- --------------- --------------- J[9,13](Total) 0.147 0.170 0.384 iso= 0.234 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6938 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6965 -1.1043 0.3548 1.0486 -1.5799 0.2591 0.1100 -0.1579 -1.2571 Paramagnetic contribution to J (Hz): -0.5694 1.0830 -0.3013 -1.0697 1.5177 -0.2815 -0.0776 0.1505 1.2042 Fermi-contact contribution to J (Hz): 0.0381 0.0000 0.0000 0.0000 0.0381 0.0000 0.0000 0.0000 0.0381 Spin-dipolar contribution to J (Hz): -0.0421 -0.0091 -0.0200 -0.0206 -0.0300 -0.0218 0.0104 0.0063 0.0040 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0090 -0.0041 -0.0171 -0.0041 -0.0018 0.0074 -0.0171 0.0074 0.0109 Total spin-spin coupling tensor J (Hz): 0.1139 -0.0344 0.0163 -0.0458 -0.0558 -0.0368 0.0257 0.0064 0.0001 Diagonalized JT*J matrix: J[9,14](DSO) -1.334 -1.498 0.692 iso= -0.713 J[9,14](PSO) 1.278 1.427 -0.553 iso= 0.718 J[9,14](FC) 0.038 0.038 0.038 iso= 0.038 J[9,14](SD) 0.001 -0.030 -0.040 iso= -0.023 J[9,14](SD/FC) 0.009 0.006 -0.015 iso= 0.000 --------------- --------------- --------------- --------------- J[9,14](Total) -0.007 -0.057 0.122 iso= 0.019 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1210 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.7444 0.7164 -0.3537 0.4333 1.5007 -2.5508 -0.2769 -1.9805 -3.8966 Paramagnetic contribution to J (Hz): 5.4011 -0.9261 0.4326 -0.4811 -1.1391 2.3023 0.2854 1.7576 3.6928 Fermi-contact contribution to J (Hz): 12.2382 0.0000 0.0000 0.0000 12.2382 0.0000 0.0000 0.0000 12.2382 Spin-dipolar contribution to J (Hz): -0.0361 0.0323 0.0127 0.0437 -0.1054 0.0530 0.0014 0.0493 0.0226 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0943 0.6246 -0.2188 0.6246 -0.2517 0.1574 -0.2188 0.1574 0.3461 Total spin-spin coupling tensor J (Hz): 11.7646 0.4471 -0.1272 0.6205 12.2428 -0.0381 -0.2089 -0.0162 12.4031 Diagonalized JT*J matrix: J[10,11](DSO) -3.934 -4.665 0.459 iso= -2.713 J[10,11](PSO) 3.948 4.379 -0.373 iso= 2.652 J[10,11](FC) 12.238 12.238 12.238 iso= 12.238 J[10,11](SD) -0.094 0.043 -0.068 iso= -0.040 J[10,11](SD/FC) -0.756 0.367 0.389 iso= 0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 11.403 12.362 12.645 iso= 12.137 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5682 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7961 -3.9445 0.9394 -0.1757 2.8995 -1.1272 -1.1018 3.7641 -2.6174 Paramagnetic contribution to J (Hz): 1.6769 3.4572 -0.9475 -0.3142 -2.3175 1.2125 1.0197 -3.6913 2.2273 Fermi-contact contribution to J (Hz): 3.7997 0.0000 0.0000 0.0000 3.7997 0.0000 0.0000 0.0000 3.7997 Spin-dipolar contribution to J (Hz): 0.0952 -0.1488 -0.0937 0.0230 0.1222 -0.1228 -0.0352 0.0366 0.0760 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5712 0.4219 0.0901 0.4219 0.5681 0.1891 0.0901 0.1891 0.0031 Total spin-spin coupling tensor J (Hz): 3.2046 -0.2142 -0.0117 -0.0450 5.0721 0.1516 -0.0271 0.2985 3.4888 Diagonalized JT*J matrix: J[10,12](DSO) -2.015 -2.868 3.369 iso= -0.505 J[10,12](PSO) 1.841 2.474 -2.728 iso= 0.529 J[10,12](FC) 3.800 3.800 3.800 iso= 3.800 J[10,12](SD) 0.086 0.089 0.119 iso= 0.098 J[10,12](SD/FC) -0.516 -0.037 0.553 iso= 0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 3.196 3.458 5.112 iso= 3.922 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2104 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0990 -0.7997 0.1122 0.4108 -0.9807 -0.0092 0.8138 -3.4588 1.8483 Paramagnetic contribution to J (Hz): 2.0022 0.6995 0.1137 -0.4945 0.8790 -0.2053 -0.6012 3.2320 -1.6672 Fermi-contact contribution to J (Hz): -0.1985 0.0000 0.0000 0.0000 -0.1985 0.0000 0.0000 0.0000 -0.1985 Spin-dipolar contribution to J (Hz): -0.0262 -0.0050 0.0295 0.0289 0.0168 0.0050 -0.0155 -0.0344 -0.0014 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0881 0.0966 -0.2141 0.0966 0.0397 -0.0385 -0.2141 -0.0385 0.0484 Total spin-spin coupling tensor J (Hz): -0.4095 -0.0086 0.0412 0.0419 -0.2436 -0.2480 -0.0171 -0.2996 0.0297 Diagonalized JT*J matrix: J[10,13](DSO) 2.692 -1.925 -1.998 iso= -0.410 J[10,13](PSO) -2.322 1.743 1.792 iso= 0.405 J[10,13](FC) -0.198 -0.198 -0.198 iso= -0.198 J[10,13](SD) 0.012 0.006 -0.028 iso= -0.004 J[10,13](SD/FC) -0.013 0.012 0.002 iso= -0.000 --------------- --------------- --------------- --------------- J[10,13](Total) 0.170 -0.363 -0.431 iso= -0.208 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6377 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.1487 -3.1704 2.1759 1.4304 0.0923 1.2295 -0.3146 -0.9160 1.7596 Paramagnetic contribution to J (Hz): -1.8185 2.9400 -1.7456 -1.6257 -0.3796 -1.3657 0.7154 0.7797 -1.8122 Fermi-contact contribution to J (Hz): -0.2663 0.0000 0.0000 0.0000 -0.2663 0.0000 0.0000 0.0000 -0.2663 Spin-dipolar contribution to J (Hz): 0.0689 0.0832 0.0155 -0.0699 0.0283 -0.0771 0.0461 -0.0020 0.0265 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1812 -0.2207 0.2238 -0.2207 -0.2663 -0.0187 0.2238 -0.0187 0.0851 Total spin-spin coupling tensor J (Hz): 0.3142 -0.3680 0.6696 -0.4859 -0.7916 -0.2321 0.6707 -0.1570 -0.2072 Diagonalized JT*J matrix: J[10,14](DSO) 1.285 1.658 1.058 iso= 1.334 J[10,14](PSO) -1.599 -1.375 -1.036 iso= -1.337 J[10,14](FC) -0.266 -0.266 -0.266 iso= -0.266 J[10,14](SD) -0.008 0.075 0.057 iso= 0.041 J[10,14](SD/FC) -0.047 0.141 -0.094 iso= -0.000 --------------- --------------- --------------- --------------- J[10,14](Total) -0.636 0.231 -0.280 iso= -0.228 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8099 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0716 -0.7007 0.2460 -0.7910 0.1815 -1.1998 0.1785 -1.0036 -1.1620 Paramagnetic contribution to J (Hz): 2.0659 0.6169 -0.1968 0.7162 -0.1404 1.1248 -0.1377 0.9327 1.1380 Fermi-contact contribution to J (Hz): 0.1619 0.0000 0.0000 0.0000 0.1619 0.0000 0.0000 0.0000 0.1619 Spin-dipolar contribution to J (Hz): 0.0038 -0.0089 0.0029 0.0104 0.0123 0.0011 -0.0068 0.0006 0.0030 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1214 0.0436 -0.0981 0.0436 0.0788 0.0227 -0.0981 0.0227 0.0426 Total spin-spin coupling tensor J (Hz): 0.0386 -0.0491 -0.0460 -0.0207 0.2941 -0.0511 -0.0641 -0.0476 0.1835 Diagonalized JT*J matrix: J[10,15](DSO) -2.057 -1.728 0.734 iso= -1.017 J[10,15](PSO) 2.053 1.663 -0.653 iso= 1.021 J[10,15](FC) 0.162 0.162 0.162 iso= 0.162 J[10,15](SD) 0.003 0.006 0.011 iso= 0.006 J[10,15](SD/FC) -0.149 0.089 0.060 iso= -0.000 --------------- --------------- --------------- --------------- J[10,15](Total) 0.012 0.191 0.313 iso= 0.172 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4773 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3663 -1.8525 0.9019 -0.4613 0.2748 -0.6390 -0.7787 0.3935 -1.2027 Paramagnetic contribution to J (Hz): 0.4110 1.7555 -0.8642 0.3499 -0.2559 0.6019 0.8240 -0.4339 1.1355 Fermi-contact contribution to J (Hz): 0.0125 0.0000 0.0000 0.0000 0.0125 0.0000 0.0000 0.0000 0.0125 Spin-dipolar contribution to J (Hz): 0.0152 -0.0072 0.0035 0.0024 0.0090 0.0027 0.0008 -0.0056 0.0025 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0427 -0.0063 -0.0299 -0.0063 0.0583 0.0225 -0.0299 0.0225 -0.0156 Total spin-spin coupling tensor J (Hz): 0.0296 -0.1106 0.0112 -0.1153 0.0987 -0.0120 0.0162 -0.0235 -0.0678 Diagonalized JT*J matrix: J[10,16](DSO) -1.247 -1.209 1.161 iso= -0.431 J[10,16](PSO) 1.181 1.138 -1.028 iso= 0.430 J[10,16](FC) 0.012 0.012 0.012 iso= 0.012 J[10,16](SD) 0.011 0.002 0.014 iso= 0.009 J[10,16](SD/FC) -0.012 -0.013 0.024 iso= -0.000 --------------- --------------- --------------- --------------- J[10,16](Total) -0.054 -0.069 0.183 iso= 0.020 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8952 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3415 -0.8695 0.4685 0.7870 0.0667 0.5884 0.0598 -0.4501 0.7821 Paramagnetic contribution to J (Hz): -0.2804 0.8702 -0.4042 -0.7952 -0.1247 -0.5909 0.0092 0.4548 -0.7859 Fermi-contact contribution to J (Hz): -0.0031 0.0000 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0000 -0.0031 Spin-dipolar contribution to J (Hz): 0.0005 0.0070 0.0016 -0.0063 -0.0012 -0.0039 0.0026 0.0022 0.0017 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0091 -0.0051 0.0316 -0.0051 -0.0246 -0.0005 0.0316 -0.0005 0.0156 Total spin-spin coupling tensor J (Hz): 0.0676 0.0026 0.0975 -0.0196 -0.0869 -0.0070 0.1032 0.0064 0.0104 Diagonalized JT*J matrix: J[10,19](DSO) 0.393 0.093 0.705 iso= 0.397 J[10,19](PSO) -0.437 -0.146 -0.608 iso= -0.397 J[10,19](FC) -0.003 -0.003 -0.003 iso= -0.003 J[10,19](SD) -0.001 -0.001 0.003 iso= 0.000 J[10,19](SD/FC) -0.016 -0.020 0.037 iso= -0.000 --------------- --------------- --------------- --------------- J[10,19](Total) -0.064 -0.077 0.132 iso= -0.003 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7808 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2965 5.6871 -4.5116 0.2283 -5.5026 -0.2374 -7.3266 -9.0883 1.5672 Paramagnetic contribution to J (Hz): 1.2826 -4.6428 2.8616 0.4105 5.3627 -0.2571 5.5257 8.0070 -0.5508 Fermi-contact contribution to J (Hz): -13.3020 0.0000 0.0000 0.0000 -13.3020 0.0000 0.0000 0.0000 -13.3020 Spin-dipolar contribution to J (Hz): 0.0125 0.4140 -0.2808 -0.0508 0.7597 0.5950 -0.4951 -0.1695 0.4235 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.3652 -0.9475 2.2623 -0.9475 -2.3311 -1.4109 2.2623 -1.4109 -0.0339 Total spin-spin coupling tensor J (Hz): -10.9382 0.5109 0.3315 -0.3595 -15.0134 -1.3105 -0.0336 -2.6616 -11.8960 Diagonalized JT*J matrix: J[11,12](DSO) -5.368 7.947 -7.810 iso= -1.744 J[11,12](PSO) 4.137 -5.316 7.273 iso= 2.032 J[11,12](FC) -13.302 -13.302 -13.302 iso= -13.302 J[11,12](SD) -0.264 0.597 0.862 iso= 0.399 J[11,12](SD/FC) 3.966 -0.964 -3.002 iso= 0.000 --------------- --------------- --------------- --------------- J[11,12](Total) -10.832 -11.038 -15.978 iso= -12.616 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5307 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9399 0.8008 -0.7958 2.1138 1.3339 0.7614 3.5932 5.4450 -0.0447 Paramagnetic contribution to J (Hz): 1.7781 -0.4490 1.1116 -1.7730 -1.2487 -0.2624 -3.2064 -4.9374 0.1522 Fermi-contact contribution to J (Hz): 4.3970 0.0000 0.0000 0.0000 4.3970 0.0000 0.0000 0.0000 4.3970 Spin-dipolar contribution to J (Hz): 0.0751 0.0272 0.0321 0.1307 0.0495 -0.0252 -0.0009 0.0795 0.1284 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2218 -0.0305 -0.0757 -0.0305 0.3427 0.2035 -0.0757 0.2035 -0.1210 Total spin-spin coupling tensor J (Hz): 4.0885 0.3484 0.2722 0.4410 4.8744 0.6773 0.3103 0.7906 4.5119 Diagonalized JT*J matrix: J[11,13](DSO) -2.392 -2.709 4.451 iso= -0.217 J[11,13](PSO) 2.029 2.306 -3.653 iso= 0.227 J[11,13](FC) 4.397 4.397 4.397 iso= 4.397 J[11,13](SD) 0.003 0.105 0.145 iso= 0.084 J[11,13](SD/FC) -0.117 -0.151 0.268 iso= -0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 3.920 3.948 5.607 iso= 4.492 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0956 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.4443 3.7349 -0.4995 3.8583 -0.1816 0.2631 -0.5161 0.2266 -4.9788 Paramagnetic contribution to J (Hz): 2.5957 -3.2379 0.5884 -3.3591 0.3303 -0.1350 0.6025 -0.1077 4.6797 Fermi-contact contribution to J (Hz): 13.8334 0.0000 0.0000 0.0000 13.8334 0.0000 0.0000 0.0000 13.8334 Spin-dipolar contribution to J (Hz): 0.0070 -0.0587 -0.0148 -0.0615 0.0259 -0.0269 -0.0169 -0.0326 0.0289 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2800 -0.1686 -0.6571 -0.1686 0.3494 -0.3618 -0.6571 -0.3618 -0.0695 Total spin-spin coupling tensor J (Hz): 13.7118 0.2697 -0.5829 0.2691 14.3573 -0.2606 -0.5877 -0.2755 13.4937 Diagonalized JT*J matrix: J[11,14](DSO) -4.318 -4.611 1.324 iso= -2.535 J[11,14](PSO) 4.308 4.297 -0.999 iso= 2.535 J[11,14](FC) 13.833 13.833 13.833 iso= 13.833 J[11,14](SD) 0.001 0.057 0.003 iso= 0.021 J[11,14](SD/FC) -0.818 0.315 0.503 iso= -0.000 --------------- --------------- --------------- --------------- J[11,14](Total) 13.006 13.891 14.665 iso= 13.854 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5455 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.5553 1.4829 -0.3949 -3.4751 0.2996 -0.9391 1.9447 1.1499 1.9024 Paramagnetic contribution to J (Hz): -2.1430 -1.6816 0.7972 3.1951 -0.6146 0.7886 -1.4821 -1.2726 -2.0069 Fermi-contact contribution to J (Hz): -0.2773 0.0000 0.0000 0.0000 -0.2773 0.0000 0.0000 0.0000 -0.2773 Spin-dipolar contribution to J (Hz): 0.0453 -0.0682 0.0457 0.0755 0.0239 0.0131 -0.0078 -0.0560 0.0085 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3439 -0.2719 0.2908 -0.2719 -0.3635 -0.0343 0.2908 -0.0343 0.0196 Total spin-spin coupling tensor J (Hz): 0.5241 -0.5387 0.7387 -0.4763 -0.9319 -0.1717 0.7455 -0.2130 -0.3537 Diagonalized JT*J matrix: J[11,15](DSO) 1.603 1.661 1.494 iso= 1.586 J[11,15](PSO) -1.953 -1.453 -1.359 iso= -1.588 J[11,15](FC) -0.277 -0.277 -0.277 iso= -0.277 J[11,15](SD) -0.008 0.045 0.041 iso= 0.026 J[11,15](SD/FC) -0.118 0.092 0.026 iso= -0.000 --------------- --------------- --------------- --------------- J[11,15](Total) -0.753 0.068 -0.076 iso= -0.254 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1667 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.3281 2.3807 -0.3539 -1.0467 -1.7295 -0.0780 -2.1204 -0.1797 -1.5833 Paramagnetic contribution to J (Hz): -1.8999 -2.3805 0.3950 1.0320 1.4837 0.0675 2.1494 0.1761 1.3494 Fermi-contact contribution to J (Hz): -0.2268 0.0000 0.0000 0.0000 -0.2268 0.0000 0.0000 0.0000 -0.2268 Spin-dipolar contribution to J (Hz): 0.0201 0.0156 -0.0099 0.0008 -0.0114 0.0062 -0.0187 -0.0061 -0.0099 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0463 0.1190 -0.2349 0.1190 0.0185 -0.0150 -0.2349 -0.0150 0.0278 Total spin-spin coupling tensor J (Hz): 0.1752 0.1347 -0.2037 0.1052 -0.4655 -0.0193 -0.2247 -0.0247 -0.4429 Diagonalized JT*J matrix: J[11,16](DSO) 2.756 -1.778 -1.963 iso= -0.328 J[11,16](PSO) -2.432 1.532 1.833 iso= 0.311 J[11,16](FC) -0.227 -0.227 -0.227 iso= -0.227 J[11,16](SD) 0.027 -0.011 -0.017 iso= -0.000 J[11,16](SD/FC) 0.133 0.009 -0.142 iso= -0.000 --------------- --------------- --------------- --------------- J[11,16](Total) 0.257 -0.474 -0.517 iso= -0.244 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3928 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3627 0.8259 -0.1704 0.2434 -0.7027 0.1230 2.0701 1.2782 0.0582 Paramagnetic contribution to J (Hz): 0.3987 -0.7950 0.2945 -0.2159 0.6248 -0.0906 -1.9560 -1.2491 -0.0428 Fermi-contact contribution to J (Hz): 0.0713 0.0000 0.0000 0.0000 0.0713 0.0000 0.0000 0.0000 0.0713 Spin-dipolar contribution to J (Hz): 0.0032 -0.0023 0.0073 -0.0013 -0.0002 0.0020 -0.0016 -0.0053 -0.0008 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0282 0.0301 0.0095 0.0301 0.0135 0.0458 0.0095 0.0458 0.0146 Total spin-spin coupling tensor J (Hz): 0.0823 0.0587 0.1408 0.0563 0.0068 0.0802 0.1220 0.0696 0.1006 Diagonalized JT*J matrix: J[11,17](DSO) -1.078 -1.135 1.206 iso= -0.336 J[11,17](PSO) 1.002 1.041 -1.063 iso= 0.327 J[11,17](FC) 0.071 0.071 0.071 iso= 0.071 J[11,17](SD) 0.002 -0.001 0.002 iso= 0.001 J[11,17](SD/FC) -0.022 -0.020 0.042 iso= 0.000 --------------- --------------- --------------- --------------- J[11,17](Total) -0.024 -0.044 0.258 iso= 0.063 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8584 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5145 0.9050 0.3633 -1.0821 -1.4387 -0.4256 0.8848 0.5319 -0.8985 Paramagnetic contribution to J (Hz): -0.4095 -0.9286 -0.2705 1.0839 1.3601 0.4298 -0.8106 -0.5370 0.8831 Fermi-contact contribution to J (Hz): -0.0250 0.0000 0.0000 0.0000 -0.0250 0.0000 0.0000 0.0000 -0.0250 Spin-dipolar contribution to J (Hz): 0.0043 0.0015 0.0084 -0.0011 0.0047 0.0027 -0.0053 -0.0017 0.0075 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0041 -0.0352 -0.0454 -0.0352 -0.0109 0.0025 -0.0454 0.0025 0.0150 Total spin-spin coupling tensor J (Hz): 0.0802 -0.0574 0.0557 -0.0344 -0.1098 0.0094 0.0236 -0.0043 -0.0180 Diagonalized JT*J matrix: J[11,18](DSO) -1.102 0.444 -1.164 iso= -0.608 J[11,18](PSO) 1.045 -0.333 1.121 iso= 0.611 J[11,18](FC) -0.025 -0.025 -0.025 iso= -0.025 J[11,18](SD) 0.006 0.006 0.005 iso= 0.005 J[11,18](SD/FC) 0.051 -0.050 -0.001 iso= 0.000 --------------- --------------- --------------- --------------- J[11,18](Total) -0.025 0.042 -0.064 iso= -0.016 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0860 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.6318 -0.0452 -1.0041 -0.0199 -3.9333 2.1816 -0.9257 2.2274 1.8447 Paramagnetic contribution to J (Hz): 5.2728 0.0997 1.0940 0.0712 3.7046 -1.8924 1.0189 -1.9451 -1.2712 Fermi-contact contribution to J (Hz): 14.1904 0.0000 0.0000 0.0000 14.1904 0.0000 0.0000 0.0000 14.1904 Spin-dipolar contribution to J (Hz): 0.0527 -0.0272 -0.0197 -0.0354 0.0442 -0.0230 -0.0215 -0.0301 -0.0287 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1543 -0.2442 -0.7430 -0.2442 0.2087 -0.2223 -0.7430 -0.2223 -0.0545 Total spin-spin coupling tensor J (Hz): 13.7297 -0.2169 -0.6729 -0.2282 14.2146 0.0439 -0.6713 0.0299 14.6807 Diagonalized JT*J matrix: J[12,13](DSO) -4.498 -4.683 1.460 iso= -2.573 J[12,13](PSO) 4.461 4.361 -1.115 iso= 2.569 J[12,13](FC) 14.190 14.190 14.190 iso= 14.190 J[12,13](SD) 0.005 0.058 0.005 iso= 0.023 J[12,13](SD/FC) -0.815 0.305 0.510 iso= -0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 13.344 14.230 15.051 iso= 14.208 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5265 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9951 2.0700 3.4186 0.7714 1.4266 5.5525 -0.8189 0.7493 -0.1593 Paramagnetic contribution to J (Hz): 1.8039 -1.7484 -3.0522 -0.4066 -1.3196 -5.0330 1.1344 -0.2465 0.2749 Fermi-contact contribution to J (Hz): 3.6330 0.0000 0.0000 0.0000 3.6330 0.0000 0.0000 0.0000 3.6330 Spin-dipolar contribution to J (Hz): 0.0718 0.1174 -0.0037 0.0366 0.0537 0.0808 0.0358 -0.0137 0.1263 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2381 0.0171 -0.0761 0.0171 0.4012 0.2629 -0.0761 0.2629 -0.1631 Total spin-spin coupling tensor J (Hz): 3.2755 0.4560 0.2867 0.4186 4.1949 0.8633 0.2752 0.7520 3.7117 Diagonalized JT*J matrix: J[12,14](DSO) -2.447 -2.730 4.449 iso= -0.243 J[12,14](PSO) 2.084 2.324 -3.649 iso= 0.253 J[12,14](FC) 3.633 3.633 3.633 iso= 3.633 J[12,14](SD) 0.008 0.095 0.148 iso= 0.084 J[12,14](SD/FC) -0.200 -0.175 0.375 iso= 0.000 --------------- --------------- --------------- --------------- J[12,14](Total) 3.079 3.147 4.956 iso= 3.727 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0501 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.8233 0.4555 0.7227 -0.8892 -0.6716 -3.8452 -0.0071 -0.0106 2.0436 Paramagnetic contribution to J (Hz): 1.7109 -0.5709 -0.4661 0.7513 0.5266 3.5899 0.2584 -0.2206 -1.8401 Fermi-contact contribution to J (Hz): -0.2701 0.0000 0.0000 0.0000 -0.2701 0.0000 0.0000 0.0000 -0.2701 Spin-dipolar contribution to J (Hz): -0.0162 -0.0026 0.0006 0.0018 0.0018 -0.0251 0.0020 -0.0144 0.0284 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1858 0.0741 -0.1591 0.0741 0.0249 -0.1153 -0.1591 -0.1153 0.1609 Total spin-spin coupling tensor J (Hz): -0.5845 -0.0439 0.0981 -0.0620 -0.3883 -0.3958 0.0942 -0.3609 0.1227 Diagonalized JT*J matrix: J[12,15](DSO) 3.045 -1.635 -1.861 iso= -0.150 J[12,15](PSO) -2.666 1.365 1.698 iso= 0.132 J[12,15](FC) -0.270 -0.270 -0.270 iso= -0.270 J[12,15](SD) 0.038 -0.009 -0.015 iso= 0.005 J[12,15](SD/FC) 0.184 -0.036 -0.148 iso= -0.000 --------------- --------------- --------------- --------------- J[12,15](Total) 0.332 -0.585 -0.597 iso= -0.283 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5555 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.5231 0.3788 3.9885 -0.5562 1.4290 -1.7087 -1.4325 0.2834 0.7473 Paramagnetic contribution to J (Hz): -2.1215 -0.5721 -3.4898 0.3637 -1.7356 1.5601 1.8321 -0.4029 -0.8531 Fermi-contact contribution to J (Hz): -0.2814 0.0000 0.0000 0.0000 -0.2814 0.0000 0.0000 0.0000 -0.2814 Spin-dipolar contribution to J (Hz): 0.0469 -0.0348 -0.0649 0.0031 -0.0080 0.0320 0.0772 -0.0301 0.0403 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3546 -0.0804 0.4177 -0.0804 -0.1571 -0.1874 0.4177 -0.1874 -0.1975 Total spin-spin coupling tensor J (Hz): 0.5218 -0.3084 0.8514 -0.2698 -0.7530 -0.3040 0.8945 -0.3369 -0.5445 Diagonalized JT*J matrix: J[12,16](DSO) 1.547 1.596 1.557 iso= 1.566 J[12,16](PSO) -1.893 -1.411 -1.406 iso= -1.570 J[12,16](FC) -0.281 -0.281 -0.281 iso= -0.281 J[12,16](SD) -0.008 0.043 0.044 iso= 0.026 J[12,16](SD/FC) -0.136 0.080 0.056 iso= 0.000 --------------- --------------- --------------- --------------- J[12,16](Total) -0.771 0.026 -0.031 iso= -0.259 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7563 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1213 0.2465 0.5949 0.1018 -1.7394 0.1051 0.7029 0.4026 0.9044 Paramagnetic contribution to J (Hz): 2.0969 -0.2342 -0.4887 -0.0946 1.6628 -0.0975 -0.6055 -0.3952 -0.8091 Fermi-contact contribution to J (Hz): 0.0410 0.0000 0.0000 0.0000 0.0410 0.0000 0.0000 0.0000 0.0410 Spin-dipolar contribution to J (Hz): 0.0103 0.0047 -0.0021 0.0049 0.0076 0.0076 -0.0047 0.0035 0.0214 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1464 0.0521 -0.0748 0.0521 0.0599 0.0244 -0.0748 0.0244 0.0865 Total spin-spin coupling tensor J (Hz): -0.1194 0.0692 0.0293 0.0642 0.0319 0.0396 0.0179 0.0353 0.2441 Diagonalized JT*J matrix: J[12,17](DSO) -1.753 -2.161 0.958 iso= -0.985 J[12,17](PSO) 1.679 2.129 -0.857 iso= 0.984 J[12,17](FC) 0.041 0.041 0.041 iso= 0.041 J[12,17](SD) 0.010 0.007 0.023 iso= 0.013 J[12,17](SD/FC) 0.071 -0.159 0.088 iso= -0.000 --------------- --------------- --------------- --------------- J[12,17](Total) 0.048 -0.144 0.253 iso= 0.052 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8825 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7615 0.1582 1.7011 -0.6999 -1.2992 -1.1171 0.3081 0.1275 -0.0307 Paramagnetic contribution to J (Hz): 0.8019 -0.1795 -1.6101 0.6809 1.2429 1.0912 -0.1913 -0.1624 0.0701 Fermi-contact contribution to J (Hz): -0.0871 0.0000 0.0000 0.0000 -0.0871 0.0000 0.0000 0.0000 -0.0871 Spin-dipolar contribution to J (Hz): 0.0094 0.0039 -0.0022 0.0028 0.0054 -0.0047 0.0070 0.0042 0.0042 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0115 0.0049 -0.0220 0.0049 0.0392 -0.0483 -0.0220 -0.0483 -0.0277 Total spin-spin coupling tensor J (Hz): -0.0488 -0.0125 0.0669 -0.0113 -0.0987 -0.0789 0.1019 -0.0791 -0.0712 Diagonalized JT*J matrix: J[12,18](DSO) 0.610 -1.210 -1.491 iso= -0.697 J[12,18](PSO) -0.503 1.196 1.421 iso= 0.705 J[12,18](FC) -0.087 -0.087 -0.087 iso= -0.087 J[12,18](SD) 0.006 0.011 0.002 iso= 0.006 J[12,18](SD/FC) 0.016 0.011 -0.027 iso= 0.000 --------------- --------------- --------------- --------------- J[12,18](Total) 0.042 -0.078 -0.182 iso= -0.073 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6864 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9074 0.3647 0.9896 0.8286 0.0023 1.5154 -0.0696 0.2941 0.1987 Paramagnetic contribution to J (Hz): 0.9255 -0.3094 -0.9226 -0.7686 -0.0247 -1.4651 0.1561 -0.2343 -0.2013 Fermi-contact contribution to J (Hz): -0.0010 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 -0.0010 Spin-dipolar contribution to J (Hz): 0.0001 -0.0032 -0.0028 -0.0004 0.0076 0.0006 0.0117 0.0056 -0.0032 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0645 0.0009 -0.0025 0.0009 0.0354 0.0356 -0.0025 0.0356 0.0291 Total spin-spin coupling tensor J (Hz): -0.0473 0.0530 0.0618 0.0605 0.0195 0.0865 0.0956 0.1010 0.0222 Diagonalized JT*J matrix: J[12,19](DSO) -0.963 -0.719 0.976 iso= -0.235 J[12,19](PSO) 0.905 0.651 -0.856 iso= 0.233 J[12,19](FC) -0.001 -0.001 -0.001 iso= -0.001 J[12,19](SD) 0.004 -0.005 0.005 iso= 0.002 J[12,19](SD/FC) -0.011 -0.006 0.017 iso= -0.000 --------------- --------------- --------------- --------------- J[12,19](Total) -0.066 -0.081 0.141 iso= -0.002 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7750 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5484 0.3397 -7.1370 5.7187 -5.0059 -9.3594 -4.7350 -0.3668 1.9962 Paramagnetic contribution to J (Hz): 1.4436 0.3293 5.3630 -4.6816 4.9224 8.2008 3.1076 -0.1697 -0.8779 Fermi-contact contribution to J (Hz): -13.2342 0.0000 0.0000 0.0000 -13.2342 0.0000 0.0000 0.0000 -13.2342 Spin-dipolar contribution to J (Hz): 0.0108 -0.0447 -0.5092 0.4135 0.7954 -0.1952 -0.2877 0.5787 0.4876 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.5830 -1.0200 2.2454 -1.0200 -2.3273 -1.3472 2.2454 -1.3472 -0.2555 Total spin-spin coupling tensor J (Hz): -10.7452 -0.3957 -0.0379 0.4306 -14.8496 -2.7011 0.3303 -1.3049 -11.8839 Diagonalized JT*J matrix: J[13,14](DSO) -5.834 8.753 -7.477 iso= -1.519 J[13,14](PSO) 4.489 -5.961 6.960 iso= 1.829 J[13,14](FC) -13.234 -13.234 -13.234 iso= -13.234 J[13,14](SD) -0.275 0.682 0.887 iso= 0.431 J[13,14](SD/FC) 4.184 -1.192 -2.991 iso= 0.000 --------------- --------------- --------------- --------------- J[13,14](Total) -10.670 -10.953 -15.855 iso= -12.493 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5460 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0137 0.0785 -1.1476 -4.2554 3.2155 4.0416 0.2705 -0.6023 -2.2116 Paramagnetic contribution to J (Hz): 1.8416 -0.5411 1.0435 3.7589 -2.6451 -3.8826 -0.3149 0.7553 1.8267 Fermi-contact contribution to J (Hz): 3.5412 0.0000 0.0000 0.0000 3.5412 0.0000 0.0000 0.0000 3.5412 Spin-dipolar contribution to J (Hz): 0.0750 -0.0414 -0.0078 -0.0733 0.1240 0.0233 -0.0918 -0.0812 0.0454 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2326 0.1238 -0.0191 0.1238 0.2224 0.3035 -0.0191 0.3035 0.0102 Total spin-spin coupling tensor J (Hz): 3.2115 -0.3802 -0.1310 -0.4460 4.4580 0.4858 -0.1554 0.3753 3.2119 Diagonalized JT*J matrix: J[13,15](DSO) -2.550 -2.862 4.403 iso= -0.337 J[13,15](PSO) 2.199 2.455 -3.631 iso= 0.341 J[13,15](FC) 3.541 3.541 3.541 iso= 3.541 J[13,15](SD) 0.018 0.091 0.136 iso= 0.081 J[13,15](SD/FC) -0.140 -0.130 0.270 iso= -0.000 --------------- --------------- --------------- --------------- J[13,15](Total) 3.068 3.095 4.719 iso= 3.627 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0950 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2648 -1.9569 -3.4598 -1.9395 -3.2061 2.2644 -3.4315 2.2573 -2.1762 Paramagnetic contribution to J (Hz): 2.4335 1.5914 3.1170 1.5806 3.1672 -2.0269 3.0874 -2.0127 2.0271 Fermi-contact contribution to J (Hz): 13.9365 0.0000 0.0000 0.0000 13.9365 0.0000 0.0000 0.0000 13.9365 Spin-dipolar contribution to J (Hz): 0.0042 0.0439 0.0417 0.0530 -0.0007 -0.0081 0.0365 -0.0084 0.0506 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2871 0.6313 -0.2856 0.6313 -0.2576 0.0983 -0.2856 0.0983 0.5446 Total spin-spin coupling tensor J (Hz): 13.8224 0.3097 -0.5868 0.3254 13.6392 0.3277 -0.5933 0.3345 14.3826 Diagonalized JT*J matrix: J[13,16](DSO) -4.306 -4.738 1.396 iso= -2.549 J[13,16](PSO) 4.285 4.426 -1.083 iso= 2.543 J[13,16](FC) 13.936 13.936 13.936 iso= 13.936 J[13,16](SD) -0.000 0.056 -0.002 iso= 0.018 J[13,16](SD/FC) -0.829 0.308 0.521 iso= -0.000 --------------- --------------- --------------- --------------- J[13,16](Total) 13.086 13.990 14.768 iso= 13.948 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5795 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.2147 -0.5965 -1.3569 -0.2766 1.6525 0.3337 4.0366 -1.8390 0.7777 Paramagnetic contribution to J (Hz): -1.8815 0.3668 1.7423 0.0284 -1.9157 -0.4802 -3.5538 1.6554 -0.8516 Fermi-contact contribution to J (Hz): -0.3138 0.0000 0.0000 0.0000 -0.3138 0.0000 0.0000 0.0000 -0.3138 Spin-dipolar contribution to J (Hz): 0.0423 -0.0078 0.0797 -0.0287 -0.0054 -0.0342 -0.0623 0.0232 0.0382 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2757 -0.1305 0.4048 -0.1305 -0.0947 -0.2206 0.4048 -0.2206 -0.1811 Total spin-spin coupling tensor J (Hz): 0.3374 -0.3680 0.8699 -0.4074 -0.6771 -0.4014 0.8253 -0.3811 -0.5306 Diagonalized JT*J matrix: J[13,17](DSO) 1.420 3.056 0.168 iso= 1.548 J[13,17](PSO) -1.761 -2.453 -0.434 iso= -1.550 J[13,17](FC) -0.314 -0.314 -0.314 iso= -0.314 J[13,17](SD) -0.007 0.052 0.030 iso= 0.025 J[13,17](SD/FC) -0.120 0.499 -0.379 iso= -0.000 --------------- --------------- --------------- --------------- J[13,17](Total) -0.782 0.841 -0.929 iso= -0.290 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7929 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2096 -1.4561 -1.1117 -2.4755 -1.2118 0.4166 0.9756 -0.5805 -2.7867 Paramagnetic contribution to J (Hz): -0.0193 1.2747 1.1938 2.3011 1.1530 -0.4713 -0.9158 0.5381 2.6329 Fermi-contact contribution to J (Hz): -0.3097 0.0000 0.0000 0.0000 -0.3097 0.0000 0.0000 0.0000 -0.3097 Spin-dipolar contribution to J (Hz): -0.0153 0.0265 -0.0104 -0.0019 0.0062 -0.0152 -0.0034 0.0027 -0.0003 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2121 0.1649 -0.0132 0.1649 0.1821 -0.0590 -0.0132 -0.0590 0.0300 Total spin-spin coupling tensor J (Hz): -0.3467 0.0101 0.0585 -0.0114 -0.1801 -0.1289 0.0432 -0.0986 -0.4338 Diagonalized JT*J matrix: J[13,18](DSO) -1.073 -0.689 -2.027 iso= -1.263 J[13,18](PSO) 1.063 0.824 1.880 iso= 1.256 J[13,18](FC) -0.310 -0.310 -0.310 iso= -0.310 J[13,18](SD) 0.007 -0.014 -0.003 iso= -0.003 J[13,18](SD/FC) 0.177 -0.144 -0.033 iso= -0.000 --------------- --------------- --------------- --------------- J[13,18](Total) -0.135 -0.333 -0.493 iso= -0.320 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1736 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.4939 -0.4130 -1.7687 2.9312 0.4041 -0.9274 0.0611 -0.1041 0.1030 Paramagnetic contribution to J (Hz): -1.2128 0.6166 1.7819 -2.7030 -0.5164 0.9357 -0.0349 0.1167 -0.3045 Fermi-contact contribution to J (Hz): 0.0021 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 0.0000 0.0021 Spin-dipolar contribution to J (Hz): 0.0228 0.0420 -0.0188 0.0096 0.0123 0.0202 -0.0172 0.0104 -0.0035 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0695 0.0956 -0.1211 0.0956 0.0088 -0.0846 -0.1211 -0.0846 -0.0783 Total spin-spin coupling tensor J (Hz): 0.3755 0.3412 -0.1267 0.3334 -0.0891 -0.0560 -0.1120 -0.0616 -0.2811 Diagonalized JT*J matrix: J[13,19](DSO) -0.404 -0.172 2.576 iso= 0.667 J[13,19](PSO) 0.199 -0.004 -2.229 iso= -0.678 J[13,19](FC) 0.002 0.002 0.002 iso= 0.002 J[13,19](SD) -0.003 -0.009 0.044 iso= 0.011 J[13,19](SD/FC) -0.060 -0.119 0.180 iso= -0.000 --------------- --------------- --------------- --------------- J[13,19](Total) -0.266 -0.302 0.573 iso= 0.002 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0923 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.6314 0.6189 -0.5523 0.5453 2.0185 -2.1673 -0.5366 -1.9568 -4.0396 Paramagnetic contribution to J (Hz): 5.2795 -0.7435 0.5650 -0.6809 -1.4857 1.8862 0.5531 1.6759 3.8154 Fermi-contact contribution to J (Hz): 14.9356 0.0000 0.0000 0.0000 14.9356 0.0000 0.0000 0.0000 14.9356 Spin-dipolar contribution to J (Hz): 0.0528 0.0352 0.0128 0.0364 -0.0355 0.0290 0.0116 0.0243 0.0419 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1633 0.7116 -0.2471 0.7116 -0.1789 0.0885 -0.2471 0.0885 0.3420 Total spin-spin coupling tensor J (Hz): 14.4733 0.6222 -0.2216 0.6123 15.2540 -0.1636 -0.2190 -0.1681 15.0953 Diagonalized JT*J matrix: J[14,15](DSO) -4.343 -4.635 1.326 iso= -2.551 J[14,15](PSO) 4.320 4.319 -1.031 iso= 2.536 J[14,15](FC) 14.936 14.936 14.936 iso= 14.936 J[14,15](SD) 0.005 0.053 0.001 iso= 0.020 J[14,15](SD/FC) -0.798 0.330 0.468 iso= -0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 14.120 15.003 15.700 iso= 14.941 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5217 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7392 -4.3756 0.4135 -0.1475 3.3984 -0.8298 -1.2863 3.8670 -2.0375 Paramagnetic contribution to J (Hz): 1.6015 3.8462 -0.4564 -0.3470 -2.8356 0.9655 1.1810 -3.7400 1.6303 Fermi-contact contribution to J (Hz): 4.4180 0.0000 0.0000 0.0000 4.4180 0.0000 0.0000 0.0000 4.4180 Spin-dipolar contribution to J (Hz): 0.0974 -0.0781 -0.1040 -0.0427 0.1443 -0.0828 -0.0006 0.0180 0.0589 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2475 0.0649 -0.0311 0.0649 0.2721 0.2863 -0.0311 0.2863 -0.0247 Total spin-spin coupling tensor J (Hz): 4.1302 -0.5426 -0.1781 -0.4723 5.3971 0.3392 -0.1370 0.4313 4.0451 Diagonalized JT*J matrix: J[14,16](DSO) -2.352 -2.647 4.620 iso= -0.126 J[14,16](PSO) 1.973 2.240 -3.817 iso= 0.132 J[14,16](FC) 4.418 4.418 4.418 iso= 4.418 J[14,16](SD) 0.021 0.116 0.164 iso= 0.100 J[14,16](SD/FC) -0.136 -0.160 0.295 iso= -0.000 --------------- --------------- --------------- --------------- J[14,16](Total) 3.924 3.967 5.681 iso= 4.524 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2038 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2978 -0.7921 -0.1207 0.0481 -0.6605 -0.3929 0.8499 -3.6409 1.7511 Paramagnetic contribution to J (Hz): 2.1674 0.6715 0.3328 -0.1499 0.5383 0.1688 -0.6455 3.4246 -1.5786 Fermi-contact contribution to J (Hz): -0.2507 0.0000 0.0000 0.0000 -0.2507 0.0000 0.0000 0.0000 -0.2507 Spin-dipolar contribution to J (Hz): 0.0048 0.0063 0.0004 0.0026 -0.0055 -0.0100 0.0034 -0.0289 0.0202 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1521 0.0715 -0.1780 0.0715 0.0375 -0.0740 -0.1780 -0.0740 0.1147 Total spin-spin coupling tensor J (Hz): -0.5284 -0.0427 0.0345 -0.0277 -0.3409 -0.3080 0.0298 -0.3191 0.0566 Diagonalized JT*J matrix: J[14,17](DSO) 2.936 -1.811 -2.332 iso= -0.402 J[14,17](PSO) -2.612 1.591 2.148 iso= 0.376 J[14,17](FC) -0.251 -0.251 -0.251 iso= -0.251 J[14,17](SD) 0.030 -0.015 0.004 iso= 0.007 J[14,17](SD/FC) 0.128 -0.020 -0.108 iso= 0.000 --------------- --------------- --------------- --------------- J[14,17](Total) 0.231 -0.504 -0.539 iso= -0.271 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8809 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1312 -2.4106 1.2120 -1.3414 -0.4563 -1.5376 0.3270 -1.4364 -1.7931 Paramagnetic contribution to J (Hz): 2.1512 2.2380 -1.0952 1.1562 0.4390 1.4112 -0.2023 1.3223 1.7541 Fermi-contact contribution to J (Hz): -0.6109 0.0000 0.0000 0.0000 -0.6109 0.0000 0.0000 0.0000 -0.6109 Spin-dipolar contribution to J (Hz): 0.0028 0.0306 -0.0042 -0.0068 0.0026 -0.0024 -0.0288 0.0184 -0.0094 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0485 0.0351 -0.1901 0.0351 -0.0138 0.1733 -0.1901 0.1733 0.0624 Total spin-spin coupling tensor J (Hz): -0.6365 -0.1070 -0.0775 -0.1570 -0.6394 0.0446 -0.0942 0.0775 -0.5968 Diagonalized JT*J matrix: J[14,18](DSO) -1.671 0.632 -3.342 iso= -1.460 J[14,18](PSO) 1.624 -0.452 3.173 iso= 1.448 J[14,18](FC) -0.611 -0.611 -0.611 iso= -0.611 J[14,18](SD) 0.007 -0.023 0.012 iso= -0.001 J[14,18](SD/FC) 0.213 -0.208 -0.005 iso= 0.000 --------------- --------------- --------------- --------------- J[14,18](Total) -0.438 -0.663 -0.772 iso= -0.624 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3923 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.1636 -1.7044 0.7999 2.2489 1.6929 1.9966 0.1190 -0.7342 3.7286 Paramagnetic contribution to J (Hz): -1.7053 1.9262 -0.2382 -1.9750 -2.0493 -1.8279 0.4087 0.8659 -3.8386 Fermi-contact contribution to J (Hz): -0.0966 0.0000 0.0000 0.0000 -0.0966 0.0000 0.0000 0.0000 -0.0966 Spin-dipolar contribution to J (Hz): -0.0472 0.0937 0.0016 -0.0738 -0.0574 -0.0036 0.0402 0.0901 -0.0009 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1569 0.2646 0.5758 0.2646 -0.3586 0.2703 0.5758 0.2703 0.2016 Total spin-spin coupling tensor J (Hz): 0.4714 0.5800 1.1392 0.4646 -0.8690 0.4354 1.1438 0.4922 -0.0059 Diagonalized JT*J matrix: J[14,19](DSO) 2.583 1.562 3.441 iso= 2.528 J[14,19](PSO) -2.987 -1.970 -2.636 iso= -2.531 J[14,19](FC) -0.097 -0.097 -0.097 iso= -0.097 J[14,19](SD) -0.035 -0.080 0.009 iso= -0.035 J[14,19](SD/FC) -0.390 -0.454 0.844 iso= -0.000 --------------- --------------- --------------- --------------- J[14,19](Total) -0.926 -1.038 1.561 iso= -0.134 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7450 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0089 -1.3906 0.8784 -0.9964 -0.7814 -0.3656 -0.0252 -0.1791 -1.0084 Paramagnetic contribution to J (Hz): 0.1053 1.3433 -0.8388 0.9456 0.7474 0.3573 0.0680 0.1672 0.9567 Fermi-contact contribution to J (Hz): 0.0617 0.0000 0.0000 0.0000 0.0617 0.0000 0.0000 0.0000 0.0617 Spin-dipolar contribution to J (Hz): -0.0130 -0.0282 0.0078 0.0191 -0.0009 -0.0064 -0.0169 -0.0272 0.0056 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0453 -0.0884 -0.0207 -0.0884 0.0374 -0.0290 -0.0207 -0.0290 0.0080 Total spin-spin coupling tensor J (Hz): 0.0999 -0.1639 0.0266 -0.1201 0.0642 -0.0437 0.0052 -0.0680 0.0236 Diagonalized JT*J matrix: J[14,20](DSO) -1.149 -1.458 0.809 iso= -0.600 J[14,20](PSO) 1.087 1.457 -0.735 iso= 0.603 J[14,20](FC) 0.062 0.062 0.062 iso= 0.062 J[14,20](SD) 0.005 -0.017 0.003 iso= -0.003 J[14,20](SD/FC) 0.014 -0.106 0.092 iso= 0.000 --------------- --------------- --------------- --------------- J[14,20](Total) 0.019 -0.062 0.230 iso= 0.063 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4728 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7813 -1.0041 0.7690 1.0512 -0.6122 0.4447 -0.3682 -0.0626 -0.3209 Paramagnetic contribution to J (Hz): -0.6387 1.0278 -0.7388 -1.0198 0.5599 -0.4375 0.4139 0.0791 0.2534 Fermi-contact contribution to J (Hz): 0.0168 0.0000 0.0000 0.0000 0.0168 0.0000 0.0000 0.0000 0.0168 Spin-dipolar contribution to J (Hz): -0.0337 0.0090 0.0041 -0.0025 -0.0136 -0.0000 -0.0258 0.0232 -0.0045 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0458 0.0104 0.0071 0.0104 -0.0254 0.0079 0.0071 0.0079 -0.0203 Total spin-spin coupling tensor J (Hz): 0.1715 0.0431 0.0414 0.0393 -0.0744 0.0151 0.0271 0.0476 -0.0755 Diagonalized JT*J matrix: J[14,21](DSO) -0.261 -0.671 0.780 iso= -0.051 J[14,21](PSO) 0.200 0.602 -0.627 iso= 0.058 J[14,21](FC) 0.017 0.017 0.017 iso= 0.017 J[14,21](SD) 0.004 -0.022 -0.034 iso= -0.017 J[14,21](SD/FC) -0.016 -0.031 0.048 iso= 0.000 --------------- --------------- --------------- --------------- J[14,21](Total) -0.056 -0.106 0.184 iso= 0.007 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7769 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1284 6.0937 -4.4507 0.4731 -5.0537 -0.5725 -7.1275 -9.4267 1.0604 Paramagnetic contribution to J (Hz): 1.1330 -4.9534 2.8776 0.2907 5.0026 0.0522 5.3170 8.2751 -0.1308 Fermi-contact contribution to J (Hz): -13.3276 0.0000 0.0000 0.0000 -13.3276 0.0000 0.0000 0.0000 -13.3276 Spin-dipolar contribution to J (Hz): 0.0308 0.4389 -0.2735 -0.0350 0.7713 0.6052 -0.5232 -0.1611 0.4755 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.4173 -1.1316 2.2859 -1.1316 -2.1822 -1.4755 2.2859 -1.4755 -0.2350 Total spin-spin coupling tensor J (Hz): -10.8748 0.4477 0.4394 -0.4028 -14.7895 -1.3906 -0.0479 -2.7882 -12.1575 Diagonalized JT*J matrix: J[15,16](DSO) -5.737 8.462 -7.847 iso= -1.707 J[15,16](PSO) 4.381 -5.696 7.320 iso= 2.002 J[15,16](FC) -13.328 -13.328 -13.328 iso= -13.328 J[15,16](SD) -0.281 0.669 0.890 iso= 0.426 J[15,16](SD/FC) 4.200 -1.224 -2.976 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) -10.765 -11.117 -15.941 iso= -12.607 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5040 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7351 0.5838 -0.6762 1.3908 0.7732 0.6662 3.6587 5.7714 0.2615 Paramagnetic contribution to J (Hz): 1.5436 -0.2238 1.0357 -1.0718 -0.7418 -0.1920 -3.2384 -5.2453 -0.0933 Fermi-contact contribution to J (Hz): 3.6369 0.0000 0.0000 0.0000 3.6369 0.0000 0.0000 0.0000 3.6369 Spin-dipolar contribution to J (Hz): 0.0676 0.0201 0.0339 0.1358 0.0406 -0.0153 -0.0089 0.0623 0.1422 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2662 0.0207 -0.0465 0.0207 0.3339 0.2704 -0.0465 0.2704 -0.0677 Total spin-spin coupling tensor J (Hz): 3.2469 0.4009 0.3468 0.4756 4.0427 0.7292 0.3649 0.8589 3.8797 Diagonalized JT*J matrix: J[15,17](DSO) -2.062 -2.867 4.229 iso= -0.233 J[15,17](PSO) 1.653 2.467 -3.411 iso= 0.236 J[15,17](FC) 3.637 3.637 3.637 iso= 3.637 J[15,17](SD) 0.007 0.099 0.144 iso= 0.083 J[15,17](SD/FC) -0.182 -0.165 0.347 iso= 0.000 --------------- --------------- --------------- --------------- J[15,17](Total) 3.053 3.170 4.946 iso= 3.723 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4402 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.5408 4.0934 0.5779 -2.2373 -2.6095 -0.7937 2.0305 2.1992 -0.8038 Paramagnetic contribution to J (Hz): -2.9076 -3.8278 -0.0700 2.4305 2.1998 0.8641 -1.5156 -2.0550 0.5694 Fermi-contact contribution to J (Hz): 4.3052 0.0000 0.0000 0.0000 4.3052 0.0000 0.0000 0.0000 4.3052 Spin-dipolar contribution to J (Hz): 0.1315 0.0574 0.0773 -0.0110 0.1567 0.0466 0.1083 -0.0952 0.0376 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4573 0.0414 -0.0489 0.0414 -0.2466 -0.0088 -0.0489 -0.0088 -0.2106 Total spin-spin coupling tensor J (Hz): 5.5272 0.3644 0.5363 0.2236 3.8056 0.1081 0.5742 0.0402 3.8978 Diagonalized JT*J matrix: J[15,18](DSO) -1.098 -2.852 4.077 iso= 0.042 J[15,18](PSO) 0.654 2.393 -3.185 iso= -0.046 J[15,18](FC) 4.305 4.305 4.305 iso= 4.305 J[15,18](SD) -0.010 0.157 0.180 iso= 0.109 J[15,18](SD/FC) -0.131 -0.238 0.369 iso= 0.000 --------------- --------------- --------------- --------------- J[15,18](Total) 3.720 3.765 5.746 iso= 4.410 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9656 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.7063 0.9325 -0.3934 2.1678 0.9063 -0.0486 -0.0449 0.3741 -2.7888 Paramagnetic contribution to J (Hz): 2.6720 -0.7519 0.3950 -2.0023 -0.7539 0.0818 0.0517 -0.3178 2.6593 Fermi-contact contribution to J (Hz): -0.4878 0.0000 0.0000 0.0000 -0.4878 0.0000 0.0000 0.0000 -0.4878 Spin-dipolar contribution to J (Hz): 0.0104 -0.0288 -0.0249 0.0126 -0.0079 -0.0307 0.0136 0.0105 0.0050 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0574 -0.1441 -0.0967 -0.1441 -0.1533 -0.0694 -0.0967 -0.0694 0.2106 Total spin-spin coupling tensor J (Hz): -0.5692 0.0077 -0.1200 0.0341 -0.4966 -0.0668 -0.0763 -0.0026 -0.4018 Diagonalized JT*J matrix: J[15,19](DSO) -1.981 0.382 -2.990 iso= -1.530 J[15,19](PSO) 1.911 -0.263 2.929 iso= 1.526 J[15,19](FC) -0.488 -0.488 -0.488 iso= -0.488 J[15,19](SD) 0.012 -0.010 0.006 iso= 0.002 J[15,19](SD/FC) 0.199 -0.128 -0.072 iso= -0.000 --------------- --------------- --------------- --------------- J[15,19](Total) -0.346 -0.507 -0.615 iso= -0.489 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5585 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6033 1.9932 -0.1319 -0.4658 -1.3218 -0.0767 -0.0058 0.1034 -1.2301 Paramagnetic contribution to J (Hz): -0.4660 -1.9474 0.1378 0.5468 1.2642 0.0782 0.0267 -0.1071 1.1557 Fermi-contact contribution to J (Hz): 0.0039 0.0000 0.0000 0.0000 0.0039 0.0000 0.0000 0.0000 0.0039 Spin-dipolar contribution to J (Hz): -0.0212 0.0240 -0.0016 -0.0380 -0.0091 0.0027 0.0060 -0.0132 -0.0110 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0282 0.0579 -0.0103 0.0579 0.0056 -0.0162 -0.0103 -0.0162 0.0226 Total spin-spin coupling tensor J (Hz): 0.0918 0.1278 -0.0060 0.1008 -0.0573 -0.0121 0.0166 -0.0331 -0.0588 Diagonalized JT*J matrix: J[15,20](DSO) -1.233 -0.960 0.245 iso= -0.650 J[15,20](PSO) 1.171 0.941 -0.158 iso= 0.651 J[15,20](FC) 0.004 0.004 0.004 iso= 0.004 J[15,20](SD) -0.008 -0.012 -0.021 iso= -0.014 J[15,20](SD/FC) 0.016 -0.065 0.049 iso= 0.000 --------------- --------------- --------------- --------------- J[15,20](Total) -0.050 -0.093 0.119 iso= -0.008 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0882 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.5012 -0.2931 -0.9826 -0.3180 -4.2979 1.3331 -1.0856 2.1511 2.0532 Paramagnetic contribution to J (Hz): 5.1506 0.3246 1.0530 0.3170 4.0428 -1.0799 1.1586 -1.9093 -1.4557 Fermi-contact contribution to J (Hz): 13.8483 0.0000 0.0000 0.0000 13.8483 0.0000 0.0000 0.0000 13.8483 Spin-dipolar contribution to J (Hz): 0.0488 -0.0007 -0.0296 -0.0115 0.0477 -0.0153 -0.0221 -0.0368 -0.0325 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0983 -0.2147 -0.7686 -0.2147 0.2353 -0.1856 -0.7686 -0.1856 -0.1360 Total spin-spin coupling tensor J (Hz): 13.4482 -0.1839 -0.7279 -0.2272 13.8762 0.0523 -0.7178 0.0194 14.2772 Diagonalized JT*J matrix: J[16,17](DSO) -4.361 -4.737 1.352 iso= -2.582 J[16,17](PSO) 4.340 4.416 -1.018 iso= 2.579 J[16,17](FC) 13.848 13.848 13.848 iso= 13.848 J[16,17](SD) 0.002 0.055 0.007 iso= 0.021 J[16,17](SD/FC) -0.829 0.301 0.529 iso= 0.000 --------------- --------------- --------------- --------------- J[16,17](Total) 13.000 13.884 14.718 iso= 13.867 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5195 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5803 0.7596 4.7044 -0.9150 -2.1222 -3.5565 -0.1848 0.6908 2.9911 Paramagnetic contribution to J (Hz): 1.4778 -0.8089 -4.1240 0.8157 1.7289 3.4338 0.7154 -0.7712 -2.4873 Fermi-contact contribution to J (Hz): 2.9867 0.0000 0.0000 0.0000 2.9867 0.0000 0.0000 0.0000 2.9867 Spin-dipolar contribution to J (Hz): 0.0825 -0.1169 0.0724 0.0047 0.0231 -0.0001 0.0205 0.0865 0.1229 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2507 -0.0405 -0.0264 -0.0405 0.0169 -0.2936 -0.0264 -0.2936 0.2348 Total spin-spin coupling tensor J (Hz): 2.7161 -0.2067 0.6263 -0.1351 2.6334 -0.4163 0.5247 -0.2874 3.8481 Diagonalized JT*J matrix: J[16,18](DSO) -2.241 -2.674 4.204 iso= -0.237 J[16,18](PSO) 1.846 2.282 -3.408 iso= 0.240 J[16,18](FC) 2.987 2.987 2.987 iso= 2.987 J[16,18](SD) 0.019 0.075 0.134 iso= 0.076 J[16,18](SD/FC) -0.142 -0.128 0.271 iso= 0.000 --------------- --------------- --------------- --------------- J[16,18](Total) 2.468 2.542 4.187 iso= 3.066 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3083 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5787 -0.0426 0.3624 0.2669 1.4585 3.6348 -0.3999 0.5301 -0.6620 Paramagnetic contribution to J (Hz): 2.4307 0.1575 -0.2728 -0.1215 -1.2625 -3.4237 0.5014 -0.3130 0.5662 Fermi-contact contribution to J (Hz): -0.2173 0.0000 0.0000 0.0000 -0.2173 0.0000 0.0000 0.0000 -0.2173 Spin-dipolar contribution to J (Hz): -0.0112 -0.0369 0.0069 0.0101 0.0086 0.0165 0.0209 -0.0189 -0.0116 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0209 -0.2006 -0.1450 -0.2006 -0.0098 -0.0147 -0.1450 -0.0147 0.0308 Total spin-spin coupling tensor J (Hz): -0.3974 -0.1226 -0.0485 -0.0451 -0.0224 0.2130 -0.0227 0.1835 -0.2939 Diagonalized JT*J matrix: J[16,19](DSO) 2.140 -1.841 -2.081 iso= -0.594 J[16,19](PSO) -1.965 1.665 2.035 iso= 0.578 J[16,19](FC) -0.217 -0.217 -0.217 iso= -0.217 J[16,19](SD) 0.006 -0.000 -0.020 iso= -0.005 J[16,19](SD/FC) 0.126 0.001 -0.127 iso= 0.000 --------------- --------------- --------------- --------------- J[16,19](Total) 0.090 -0.393 -0.411 iso= -0.238 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6834 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7465 1.2549 2.3741 -1.0108 -0.5019 -0.2943 0.0168 0.1505 0.3206 Paramagnetic contribution to J (Hz): -0.5667 -1.1771 -2.2322 1.0736 0.3867 0.3232 0.1297 -0.1527 -0.4056 Fermi-contact contribution to J (Hz): 0.1274 0.0000 0.0000 0.0000 0.1274 0.0000 0.0000 0.0000 0.1274 Spin-dipolar contribution to J (Hz): 0.0319 0.0347 -0.0016 -0.0040 -0.0022 0.0096 -0.0228 0.0329 0.0135 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0258 -0.0385 0.0949 -0.0385 -0.0387 0.0202 0.0949 0.0202 0.0642 Total spin-spin coupling tensor J (Hz): 0.3134 0.0740 0.2351 0.0202 -0.0286 0.0587 0.2185 0.0509 0.1201 Diagonalized JT*J matrix: J[16,20](DSO) -0.686 -0.424 1.676 iso= 0.188 J[16,20](PSO) 0.542 0.308 -1.436 iso= -0.195 J[16,20](FC) 0.127 0.127 0.127 iso= 0.127 J[16,20](SD) 0.015 0.005 0.023 iso= 0.014 J[16,20](SD/FC) -0.014 -0.068 0.081 iso= -0.000 --------------- --------------- --------------- --------------- J[16,20](Total) -0.015 -0.052 0.472 iso= 0.135 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3737 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6100 1.2057 1.5021 0.8464 -0.0385 1.2285 -0.3113 -0.1345 -1.1680 Paramagnetic contribution to J (Hz): 0.6626 -1.1068 -1.4470 -0.7319 0.0329 -1.1951 0.3560 0.1322 1.0958 Fermi-contact contribution to J (Hz): 0.2566 0.0000 0.0000 0.0000 0.2566 0.0000 0.0000 0.0000 0.2566 Spin-dipolar contribution to J (Hz): 0.0431 -0.0366 -0.0015 -0.0142 0.0075 0.0092 0.0255 0.0192 0.0009 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1024 0.0079 -0.0320 0.0079 0.0797 0.0172 -0.0320 0.0172 0.0225 Total spin-spin coupling tensor J (Hz): 0.2499 0.0703 0.0216 0.1082 0.3382 0.0599 0.0382 0.0342 0.2078 Diagonalized JT*J matrix: J[16,21](DSO) -1.503 -1.321 1.007 iso= -0.605 J[16,21](PSO) 1.418 1.261 -0.888 iso= 0.597 J[16,21](FC) 0.257 0.257 0.257 iso= 0.257 J[16,21](SD) -0.006 0.052 0.005 iso= 0.017 J[16,21](SD/FC) 0.026 -0.054 0.028 iso= -0.000 --------------- --------------- --------------- --------------- J[16,21](Total) 0.192 0.195 0.409 iso= 0.265 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7819 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3841 -3.8668 -7.6155 -6.9533 -1.2321 8.7419 -0.9457 0.7770 -4.7398 Paramagnetic contribution to J (Hz): 0.1096 2.3004 6.2541 5.1551 1.5668 -7.7659 0.0527 -0.3386 4.7443 Fermi-contact contribution to J (Hz): -13.3961 0.0000 0.0000 0.0000 -13.3961 0.0000 0.0000 0.0000 -13.3961 Spin-dipolar contribution to J (Hz): 0.1342 -0.2987 -0.4535 -0.5474 0.3275 0.0764 0.1183 -0.6167 0.7254 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.6742 2.4699 1.0231 2.4699 0.3903 1.7611 1.0231 1.7611 -2.0647 Total spin-spin coupling tensor J (Hz): -11.0941 0.6049 -0.7918 0.1243 -12.3437 2.8135 0.2482 1.5829 -14.7311 Diagonalized JT*J matrix: J[17,18](DSO) -5.566 8.049 -8.072 iso= -1.863 J[17,18](PSO) 4.235 -5.349 7.534 iso= 2.140 J[17,18](FC) -13.396 -13.396 -13.396 iso= -13.396 J[17,18](SD) -0.288 0.610 0.865 iso= 0.396 J[17,18](SD/FC) 4.142 -1.140 -3.002 iso= -0.000 --------------- --------------- --------------- --------------- J[17,18](Total) -10.873 -11.226 -16.070 iso= -12.723 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5501 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1447 -0.6203 -0.3593 3.4615 1.0580 -5.6977 -1.0198 -0.6225 0.0146 Paramagnetic contribution to J (Hz): 1.9132 0.9351 0.1001 -3.1247 -0.6799 5.1935 0.8374 0.1007 -0.0891 Fermi-contact contribution to J (Hz): 4.2356 0.0000 0.0000 0.0000 4.2356 0.0000 0.0000 0.0000 4.2356 Spin-dipolar contribution to J (Hz): 0.1021 -0.0444 -0.0103 0.0681 0.1735 -0.0861 -0.1757 0.0576 0.0734 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4179 -0.3766 0.3631 -0.3766 0.1702 -0.2925 0.3631 -0.2925 0.2482 Total spin-spin coupling tensor J (Hz): 3.6883 -0.1062 0.0936 0.0283 4.9574 -0.8827 0.0050 -0.7567 4.4827 Diagonalized JT*J matrix: J[17,19](DSO) -2.125 -2.593 3.646 iso= -0.357 J[17,19](PSO) 1.907 2.196 -2.958 iso= 0.381 J[17,19](FC) 4.236 4.236 4.236 iso= 4.236 J[17,19](SD) 0.116 0.085 0.147 iso= 0.116 J[17,19](SD/FC) -0.449 -0.056 0.505 iso= 0.000 --------------- --------------- --------------- --------------- J[17,19](Total) 3.685 3.868 5.575 iso= 4.376 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5929 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5647 0.1348 -3.1276 -1.2699 -2.5467 0.6651 -0.5385 0.0533 -1.5234 Paramagnetic contribution to J (Hz): -0.3159 -0.1629 2.9765 1.2856 2.3612 -0.6739 0.3586 -0.0183 1.4017 Fermi-contact contribution to J (Hz): -2.2138 0.0000 0.0000 0.0000 -2.2138 0.0000 0.0000 0.0000 -2.2138 Spin-dipolar contribution to J (Hz): -0.0463 0.0063 -0.0188 -0.0362 -0.0359 0.0148 0.0761 0.0035 0.0009 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0972 0.3605 -0.2638 0.3605 -0.1784 0.1576 -0.2638 0.1576 0.0808 Total spin-spin coupling tensor J (Hz): -1.9141 0.3388 -0.4337 0.3400 -2.6136 0.1636 -0.3676 0.1961 -2.2539 Diagonalized JT*J matrix: J[17,20](DSO) 1.177 -2.329 -2.354 iso= -1.168 J[17,20](PSO) -0.900 2.154 2.193 iso= 1.149 J[17,20](FC) -2.214 -2.214 -2.214 iso= -2.214 J[17,20](SD) -0.066 -0.001 -0.014 iso= -0.027 J[17,20](SD/FC) 0.392 0.141 -0.533 iso= -0.000 --------------- --------------- --------------- --------------- J[17,20](Total) -1.610 -2.249 -2.922 iso= -2.261 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1756 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7900 0.6156 -2.1142 1.6692 -2.0079 -1.5941 -0.7785 -0.2379 -1.8257 Paramagnetic contribution to J (Hz): 0.8845 -0.5348 2.0310 -1.5483 1.9642 1.5351 0.6822 0.1949 1.7501 Fermi-contact contribution to J (Hz): -1.4934 0.0000 0.0000 0.0000 -1.4934 0.0000 0.0000 0.0000 -1.4934 Spin-dipolar contribution to J (Hz): 0.0231 0.0036 -0.0078 -0.0078 0.0329 -0.0252 0.0098 -0.0356 -0.0028 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2625 -0.5739 0.0685 -0.5739 -0.1373 0.1202 0.0685 0.1202 -0.1256 Total spin-spin coupling tensor J (Hz): -1.1134 -0.4895 -0.0225 -0.4608 -1.6416 0.0360 -0.0179 0.0416 -1.6975 Diagonalized JT*J matrix: J[17,21](DSO) -2.025 -2.179 -0.420 iso= -1.541 J[17,21](PSO) 2.001 2.083 0.515 iso= 1.533 J[17,21](FC) -1.493 -1.493 -1.493 iso= -1.493 J[17,21](SD) 0.026 -0.006 0.034 iso= 0.018 J[17,21](SD/FC) 0.659 -0.101 -0.558 iso= -0.000 --------------- --------------- --------------- --------------- J[17,21](Total) -0.832 -1.697 -1.923 iso= -1.484 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1174 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.3828 -1.5060 0.2353 -1.9297 1.8021 -1.6805 0.2119 -0.7508 -4.5062 Paramagnetic contribution to J (Hz): 5.0185 1.4355 -0.2328 2.0189 -1.3684 1.5197 -0.2358 0.6322 4.2490 Fermi-contact contribution to J (Hz): 12.6594 0.0000 0.0000 0.0000 12.6594 0.0000 0.0000 0.0000 12.6594 Spin-dipolar contribution to J (Hz): -0.0288 -0.0200 0.0206 -0.0058 -0.1224 0.0389 0.0305 0.0361 0.0294 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0933 -0.5733 0.1165 -0.5733 -0.4154 0.2600 0.1165 0.2600 0.3223 Total spin-spin coupling tensor J (Hz): 12.3595 -0.6639 0.1396 -0.4900 12.5552 0.1380 0.1231 0.1773 12.7539 Diagonalized JT*J matrix: J[18,19](DSO) -3.829 -4.547 0.289 iso= -2.696 J[18,19](PSO) 3.839 4.270 -0.210 iso= 2.633 J[18,19](FC) 12.659 12.659 12.659 iso= 12.659 J[18,19](SD) -0.094 0.040 -0.068 iso= -0.041 J[18,19](SD/FC) -0.747 0.370 0.377 iso= 0.000 --------------- --------------- --------------- --------------- J[18,19](Total) 11.828 12.793 13.047 iso= 12.556 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4530 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.1658 4.3295 -1.6425 -1.3241 0.5730 0.4101 -0.0287 -0.6595 1.7673 Paramagnetic contribution to J (Hz): -1.7051 -3.8082 1.3317 1.8643 -0.8605 -0.5564 -0.2582 0.5282 -2.0608 Fermi-contact contribution to J (Hz): -0.4539 0.0000 0.0000 0.0000 -0.4539 0.0000 0.0000 0.0000 -0.4539 Spin-dipolar contribution to J (Hz): 0.1271 -0.0706 -0.0167 0.0650 0.1025 -0.0322 -0.0448 -0.0184 0.0043 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3458 0.4767 -0.2496 0.4767 -0.3190 -0.0851 -0.2496 -0.0851 -0.0266 Total spin-spin coupling tensor J (Hz): 0.4795 0.9274 -0.5771 1.0819 -0.9579 -0.2636 -0.5813 -0.2349 -0.7698 Diagonalized JT*J matrix: J[18,20](DSO) 1.446 3.267 -0.207 iso= 1.502 J[18,20](PSO) -1.828 -2.526 -0.273 iso= -1.542 J[18,20](FC) -0.454 -0.454 -0.454 iso= -0.454 J[18,20](SD) -0.008 0.126 0.116 iso= 0.078 J[18,20](SD/FC) -0.118 0.613 -0.495 iso= 0.000 --------------- --------------- --------------- --------------- J[18,20](Total) -0.962 1.026 -1.312 iso= -0.416 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7455 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5801 2.6736 -0.9000 0.6819 0.1745 -0.9678 -0.2176 -0.9799 -2.3831 Paramagnetic contribution to J (Hz): 2.5594 -2.4372 0.8212 -0.5077 -0.2506 0.9162 0.1537 0.9280 2.2627 Fermi-contact contribution to J (Hz): -0.1137 0.0000 0.0000 0.0000 -0.1137 0.0000 0.0000 0.0000 -0.1137 Spin-dipolar contribution to J (Hz): 0.0200 -0.0760 0.0148 0.0576 -0.0066 -0.0097 -0.0092 0.0164 0.0048 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0759 -0.1390 0.1014 -0.1390 -0.1976 0.1801 0.1014 0.1801 0.2735 Total spin-spin coupling tensor J (Hz): -0.1903 0.0214 0.0373 0.0928 -0.3941 0.1188 0.0283 0.1446 0.0442 Diagonalized JT*J matrix: J[18,21](DSO) -2.720 -1.549 -0.520 iso= -1.596 J[18,21](PSO) 2.575 1.631 0.366 iso= 1.524 J[18,21](FC) -0.114 -0.114 -0.114 iso= -0.114 J[18,21](SD) 0.006 0.014 -0.001 iso= 0.006 J[18,21](SD/FC) 0.340 -0.171 -0.169 iso= 0.000 --------------- --------------- --------------- --------------- J[18,21](Total) 0.087 -0.189 -0.438 iso= -0.180 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1057 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9901 -4.3950 -0.0086 -3.5613 -2.0994 0.1480 -0.0334 0.2066 -5.1785 Paramagnetic contribution to J (Hz): 2.1524 4.2122 -0.0479 3.5405 1.1937 -0.0370 -0.0488 -0.0736 4.8685 Fermi-contact contribution to J (Hz): 17.7705 0.0000 0.0000 0.0000 17.7705 0.0000 0.0000 0.0000 17.7705 Spin-dipolar contribution to J (Hz): 0.3653 0.1208 -0.0953 0.0921 0.3184 -0.0792 -0.0887 -0.0917 -0.0106 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.1538 -0.6181 0.4100 -0.6181 0.7972 0.0452 0.4100 0.0452 0.3566 Total spin-spin coupling tensor J (Hz): 17.1443 -0.6801 0.2583 -0.5468 17.9804 0.0770 0.2391 0.0864 17.8065 Diagonalized JT*J matrix: J[19,20](DSO) -5.284 -5.170 1.187 iso= -3.089 J[19,20](PSO) 5.131 4.868 -1.785 iso= 2.738 J[19,20](FC) 17.771 17.771 17.771 iso= 17.771 J[19,20](SD) 0.473 -0.043 0.243 iso= 0.224 J[19,20](SD/FC) -1.334 0.440 0.893 iso= 0.000 --------------- --------------- --------------- --------------- J[19,20](Total) 16.757 17.866 18.309 iso= 17.644 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4508 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.3974 -3.9241 -0.3966 3.0331 -3.4995 -0.2771 -1.4916 1.0037 -1.4318 Paramagnetic contribution to J (Hz): -2.5041 4.1068 0.1102 -3.4020 2.2988 0.4659 1.3056 -0.9170 0.9677 Fermi-contact contribution to J (Hz): 10.5635 0.0000 0.0000 0.0000 10.5635 0.0000 0.0000 0.0000 10.5635 Spin-dipolar contribution to J (Hz): 0.1481 -0.4458 0.0159 0.4140 -0.0240 -0.1011 -0.1430 0.0564 -0.1552 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3705 0.0455 0.0820 0.0455 0.2366 -0.0371 0.0820 -0.0371 0.1340 Total spin-spin coupling tensor J (Hz): 11.2343 -0.2175 -0.1885 0.0907 9.5754 0.0506 -0.2470 0.1059 10.0782 Diagonalized JT*J matrix: J[19,21](DSO) -3.571 -1.571 3.609 iso= -0.511 J[19,21](PSO) 2.345 1.086 -2.669 iso= 0.254 J[19,21](FC) 10.564 10.564 10.564 iso= 10.564 J[19,21](SD) -0.021 -0.172 0.161 iso= -0.010 J[19,21](SD/FC) 0.246 0.141 -0.387 iso= 0.000 --------------- --------------- --------------- --------------- J[19,21](Total) 9.563 10.048 11.277 iso= 10.296 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8795 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -9.4034 4.4335 -0.3213 -4.6754 5.7125 -1.3176 1.2504 -2.9395 -6.4092 Paramagnetic contribution to J (Hz): 9.2146 -3.8660 0.0336 3.9950 -3.2318 0.8016 -1.3230 2.1937 5.3208 Fermi-contact contribution to J (Hz): 3.2368 0.0000 0.0000 0.0000 3.2368 0.0000 0.0000 0.0000 3.2368 Spin-dipolar contribution to J (Hz): 0.7072 0.9637 -0.3246 -1.0150 0.4615 0.0726 0.0169 -0.2849 -0.1278 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.0577 0.1441 0.9832 0.1441 -1.1835 0.7870 0.9832 0.7870 3.2411 Total spin-spin coupling tensor J (Hz): 1.6975 1.6753 0.3709 -1.5512 4.9954 0.3435 0.9275 -0.2438 5.2616 Diagonalized JT*J matrix: J[20,21](DSO) -8.627 -0.202 -1.272 iso= -3.367 J[20,21](PSO) 8.626 0.968 1.710 iso= 3.768 J[20,21](FC) 3.237 3.237 3.237 iso= 3.237 J[20,21](SD) 0.720 0.190 0.131 iso= 0.347 J[20,21](SD/FC) -2.190 0.869 1.321 iso= -0.000 --------------- --------------- --------------- --------------- J[20,21](Total) 1.766 5.062 5.127 iso= 3.985 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 8 H 9 H 10 H 11 H 12 H 13 H 8 H 0.000 3.858 17.696 -0.382 -2.523 0.131 9 H 3.858 0.000 10.297 -0.137 -1.979 0.234 10 H 17.696 10.297 0.000 12.137 3.922 -0.208 11 H -0.382 -0.137 12.137 0.000 -12.616 4.492 12 H -2.523 -1.979 3.922 -12.616 0.000 14.208 13 H 0.131 0.234 -0.208 4.492 14.208 0.000 14 H 0.053 0.019 -0.228 13.854 3.727 -12.493 15 H 0.049 0.000 0.172 -0.254 -0.283 3.627 16 H 0.000 0.000 0.020 -0.244 -0.259 13.948 17 H 0.000 0.000 0.000 0.063 0.052 -0.290 18 H 0.000 0.000 0.000 -0.016 -0.073 -0.320 19 H 0.000 0.000 -0.003 0.000 -0.002 0.002 20 H 0.000 0.000 0.000 0.000 0.000 0.000 21 H 0.000 0.000 0.000 0.000 0.000 0.000 14 H 15 H 16 H 17 H 18 H 19 H 8 H 0.053 0.049 0.000 0.000 0.000 0.000 9 H 0.019 0.000 0.000 0.000 0.000 0.000 10 H -0.228 0.172 0.020 0.000 0.000 -0.003 11 H 13.854 -0.254 -0.244 0.063 -0.016 0.000 12 H 3.727 -0.283 -0.259 0.052 -0.073 -0.002 13 H -12.493 3.627 13.948 -0.290 -0.320 0.002 14 H 0.000 14.941 4.524 -0.271 -0.624 -0.134 15 H 14.941 0.000 -12.607 3.723 4.410 -0.489 16 H 4.524 -12.607 0.000 13.867 3.066 -0.238 17 H -0.271 3.723 13.867 0.000 -12.723 4.376 18 H -0.624 4.410 3.066 -12.723 0.000 12.556 19 H -0.134 -0.489 -0.238 4.376 12.556 0.000 20 H 0.063 -0.008 0.135 -2.261 -0.416 17.644 21 H 0.007 0.000 0.265 -1.484 -0.180 10.296 20 H 21 H 8 H 0.000 0.000 9 H 0.000 0.000 10 H 0.000 0.000 11 H 0.000 0.000 12 H 0.000 0.000 13 H 0.000 0.000 14 H 0.063 0.007 15 H -0.008 0.000 16 H 0.135 0.265 17 H -2.261 -1.484 18 H -0.416 -0.180 19 H 17.644 10.296 20 H 0.000 3.985 21 H 3.985 0.000 NMR spin-spin coupling calculation done in 5.1 sec Maximum memory used throughout the entire PROP-calculation: 172.3 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_sscc.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. 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 ... 269.499 sec (= 4.492 min) Startup calculation ... 10.258 sec (= 0.171 min) 3.8 % SCF iterations ... 96.910 sec (= 1.615 min) 36.0 % Property integrals ... 10.036 sec (= 0.167 min) 3.7 % SCF Response ... 146.277 sec (= 2.438 min) 54.3 % Property calculations ... 6.018 sec (= 0.100 min) 2.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 4 minutes 30 seconds 408 msec