***************** * 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 13:13:54 2026 * Host name: algochem-pc1 * Process ID: 46397 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,9} *********************************** *************************************** 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 1.008899 2.317019 0.276471 C -0.458438 2.472724 0.569666 C -1.287219 1.341641 -0.047623 C -0.645991 -0.038067 0.204481 C -1.524459 -1.153102 -0.291150 C -2.044113 -2.136115 0.462372 C 0.767816 -0.099828 -0.447212 C 1.546060 -1.293097 0.051459 C 1.980921 -2.312520 -0.707077 C 1.547898 1.177944 -0.201526 H 1.662337 3.188766 0.452751 H -0.814006 3.458624 0.198132 H -0.615407 2.509428 1.673583 H -1.372023 1.499332 -1.145969 H -2.321439 1.349652 0.353295 H -0.510965 -0.156645 1.304158 H -1.746854 -1.132217 -1.375660 H -1.840838 -2.196309 1.544920 H -2.686260 -2.918961 0.029489 H 0.636570 -0.221780 -1.549593 H 1.762435 -1.292496 1.136387 H 1.781185 -2.345723 -1.791481 H 2.546313 -3.153376 -0.275977 H 2.627576 1.135106 -0.423898 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.906543 4.378531 0.522454 1 C 6.0000 0 12.011 -0.866322 4.672771 1.076513 2 C 6.0000 0 12.011 -2.432491 2.535334 -0.089994 3 C 6.0000 0 12.011 -1.220746 -0.071936 0.386413 4 C 6.0000 0 12.011 -2.880810 -2.179047 -0.550194 5 C 6.0000 0 12.011 -3.862814 -4.036672 0.873756 6 C 6.0000 0 12.011 1.450962 -0.188648 -0.845108 7 C 6.0000 0 12.011 2.921630 -2.443599 0.097243 8 C 6.0000 0 12.011 3.743398 -4.370029 -1.336182 9 C 6.0000 0 12.011 2.925103 2.225992 -0.380829 10 H 1.0000 0 1.008 3.141362 6.025894 0.855575 11 H 1.0000 0 1.008 -1.538248 6.535852 0.374415 12 H 1.0000 0 1.008 -1.162951 4.742132 3.162614 13 H 1.0000 0 1.008 -2.592748 2.833327 -2.165568 14 H 1.0000 0 1.008 -4.386884 2.550473 0.667631 15 H 1.0000 0 1.008 -0.965584 -0.296016 2.464501 16 H 1.0000 0 1.008 -3.301076 -2.139580 -2.599621 17 H 1.0000 0 1.008 -3.478680 -4.150423 2.919476 18 H 1.0000 0 1.008 -5.076296 -5.516037 0.055726 19 H 1.0000 0 1.008 1.202943 -0.419103 -2.928306 20 H 1.0000 0 1.008 3.330519 -2.442463 2.147460 21 H 1.0000 0 1.008 3.365952 -4.432774 -3.385408 22 H 1.0000 0 1.008 4.811834 -5.959017 -0.521521 23 H 1.0000 0 1.008 4.965399 2.145039 -0.801051 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504421891166 0.00000000 0.00000000 C 2 1 0 1.532081071083 111.88128827 0.00000000 C 3 2 1 1.542181552238 111.69706523 45.52547929 C 4 3 2 1.503548857341 111.50931869 174.75300092 C 5 4 3 1.343186599981 125.72221282 240.53618221 C 4 3 2 1.558001418683 110.14500215 298.81296564 C 7 4 3 1.509379805131 111.16346588 166.50604644 C 8 7 4 1.343020552913 125.48106848 117.49698740 C 1 2 3 1.347773315374 123.13752086 346.08550448 H 1 2 3 1.103629779524 117.68461338 165.24890964 H 2 1 3 1.111964444477 109.78738264 237.18967342 H 2 1 3 1.115625023682 109.48018105 122.58467691 H 3 2 1 1.112844151538 109.52814479 285.10699927 H 3 2 1 1.109238670100 110.69596195 167.92293197 H 4 3 2 1.114263104966 107.87400509 55.71859230 H 5 4 3 1.107274879761 115.22818588 60.31671147 H 6 5 4 1.103111152860 121.27734461 359.34715361 H 6 5 4 1.101175881054 121.69262970 179.64270840 H 7 4 3 1.116844515580 108.09301186 284.23781335 H 8 7 4 1.106294385329 115.11369894 297.20012019 H 9 8 7 1.103145024066 121.29358626 359.57626497 H 9 8 7 1.101160359076 121.65174283 179.92074651 H 10 1 2 1.103172236920 119.71656340 178.25584795 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842945364179 0.00000000 0.00000000 C 2 1 0 2.895213639312 111.88128827 0.00000000 C 3 2 1 2.914300782516 111.69706523 45.52547929 C 4 3 2 2.841295569344 111.50931869 174.75300092 C 5 4 3 2.538254820717 125.72221282 240.53618221 C 4 3 2 2.944195997572 110.14500215 298.81296564 C 7 4 3 2.852314463769 111.16346588 166.50604644 C 8 7 4 2.537941037233 125.48106848 117.49698740 C 1 2 3 2.546922456664 123.13752086 346.08550448 H 1 2 3 2.085558036541 117.68461338 165.24890964 H 2 1 3 2.101308270719 109.78738264 237.18967342 H 2 1 3 2.108225762909 109.48018105 122.58467691 H 3 2 1 2.102970676143 109.52814479 285.10699927 H 3 2 1 2.096157303644 110.69596195 167.92293197 H 4 3 2 2.105652109519 107.87400509 55.71859230 H 5 4 3 2.092446277719 115.22818588 60.31671147 H 6 5 4 2.084577974180 121.27734461 359.34715361 H 6 5 4 2.080920840471 121.69262970 179.64270840 H 7 4 3 2.110530268618 108.09301186 284.23781335 H 8 7 4 2.090593411766 115.11369894 297.20012019 H 9 8 7 2.084641981482 121.29358626 359.57626497 H 9 8 7 2.080891508184 121.65174283 179.92074651 H 10 1 2 2.084693406325 119.71656340 178.25584795 --------------------- 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 22H basis set group => 2 Atom 23H 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 22H basis set group => 2 Atom 23H 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 22H basis set group => 2 Atom 23H 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 22H basis set group => 2 Atom 23H 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 22H basis set group => 2 Atom 23H 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 ... 24 Number of basis functions ... 1452 Number of shells ... 460 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 ... 7362 # of shells in Aux-J ... 1706 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 7362 # of shells in Aux-JK ... 1706 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 7362 # of shells in Aux-C ... 1706 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 460 => 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 ... 106030 Shell pairs after pre-screening ... 71152 Total number of primitive shell pairs ... 199111 Primitive shell pairs kept ... 104420 la=0 lb=0: 10706 shell pairs la=1 lb=0: 17113 shell pairs la=1 lb=1: 6980 shell pairs la=2 lb=0: 10393 shell pairs la=2 lb=1: 8433 shell pairs la=2 lb=2: 2565 shell pairs la=3 lb=0: 4888 shell pairs la=3 lb=1: 3950 shell pairs la=3 lb=2: 2361 shell pairs la=3 lb=3: 587 shell pairs la=4 lb=0: 1224 shell pairs la=4 lb=1: 999 shell pairs la=4 lb=2: 616 shell pairs la=4 lb=3: 291 shell pairs la=4 lb=4: 46 shell pairs Checking whether 4 symmetric matrices of dimension 1452 fit in memory :Max Core in MB = 4096.00 MB in use = 93.20 MB left = 4002.80 MB needed = 32.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.8 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.8 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.8 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.692549810879 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.640e-06 Time for diagonalization ... 0.148 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.106 sec Total time needed ... 0.265 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 ... 109504 Total number of batches ... 1724 Average number of points per batch ... 63 Average number of grid points per atom ... 4563 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 7.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 196.1 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 .... 7362 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 1452 Nuclear Repulsion ENuc .... 506.6925498109 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 ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 sec) promolecular density results # of electrons = 73.991270178 EX = -55.174914155 EC = -2.410542712 EX+EC = -57.585456866 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 ( 1.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 1.9 sec Maximum memory used throughout the entire GUESS-calculation: 165.8 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 -388.8057321419997265 0.00e+00 6.93e-04 2.83e-02 1.48e-01 0.700 5.9 2 -388.9317000262845454 -1.26e-01 5.25e-04 1.72e-02 7.17e-02 0.700 6.2 ***Turning on AO-DIIS*** 3 -388.9771063869750947 -4.54e-02 2.28e-04 4.99e-03 2.32e-02 0.700 5.6 4 -389.0032342864203088 -2.61e-02 4.33e-04 1.17e-02 9.79e-03 0.000 5.6 5 -389.0619894496344955 -5.88e-02 1.04e-04 2.77e-03 6.60e-03 0.000 5.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.0626272956810112 -6.38e-04 3.77e-05 9.63e-04 1.49e-03 6.4 *** Restarting incremental Fock matrix formation *** 7 -389.0626768906028587 -4.96e-05 4.93e-05 1.59e-03 2.19e-04 6.0 8 -389.0626749223068259 1.97e-06 1.75e-05 4.87e-04 6.52e-04 4.8 9 -389.0626812820408418 -6.36e-06 1.93e-05 5.63e-04 2.93e-04 4.7 10 -389.0626809922186453 2.90e-07 4.47e-06 1.73e-04 1.21e-04 4.7 11 -389.0626835682763272 -2.58e-06 5.39e-06 1.55e-04 7.16e-05 4.4 12 -389.0626835428926711 2.54e-08 1.62e-06 7.48e-05 1.24e-04 4.3 13 -389.0626832974928107 2.45e-07 3.17e-06 6.58e-05 2.34e-05 4.2 14 -389.0626833189109561 -2.14e-08 1.47e-06 3.71e-05 1.16e-05 4.4 15 -389.0626833991461240 -8.02e-08 1.60e-06 5.24e-05 1.10e-05 4.3 16 -389.0626832144634477 1.85e-07 9.01e-07 3.88e-05 2.25e-05 4.6 17 -389.0626831996771102 1.48e-08 1.89e-06 7.57e-05 1.23e-06 4.4 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.06268348351620 Eh -10586.93385 eV Components: Nuclear Repulsion : 506.69254981087948 Eh 13787.80524 eV Electronic Energy : -895.75523329439568 Eh -24374.73909 eV One Electron Energy: -1528.27810348778871 Eh -41586.56142 eV Two Electron Energy: 632.52287019339303 Eh 17211.82233 eV Virial components: Potential Energy : -775.86917616304640 Eh -21112.47362 eV Kinetic Energy : 386.80649267953027 Eh 10525.53977 eV Virial Ratio : 2.00583286694170 DFT components: N(Alpha) : 37.000068505841 electrons N(Beta) : 37.000068505841 electrons N(Total) : 74.000137011681 electrons E(X) : -56.437436829794 Eh E(C) : -2.406312074533 Eh E(XC) : -58.843748904327 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.4786e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.5737e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8872e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4922e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2323e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.2914e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.902803 -269.4690 1 2.0000 -9.900086 -269.3950 2 2.0000 -9.892844 -269.1980 3 2.0000 -9.891218 -269.1537 4 2.0000 -9.890527 -269.1349 5 2.0000 -9.889630 -269.1105 6 2.0000 -9.888015 -269.0666 7 2.0000 -9.886382 -269.0221 8 2.0000 -9.880282 -268.8561 9 2.0000 -9.880170 -268.8531 10 2.0000 -0.774424 -21.0731 11 2.0000 -0.712085 -19.3768 12 2.0000 -0.706351 -19.2208 13 2.0000 -0.659333 -17.9414 14 2.0000 -0.645473 -17.5642 15 2.0000 -0.567134 -15.4325 16 2.0000 -0.549753 -14.9595 17 2.0000 -0.502221 -13.6661 18 2.0000 -0.497055 -13.5256 19 2.0000 -0.466022 -12.6811 20 2.0000 -0.441905 -12.0249 21 2.0000 -0.406507 -11.0616 22 2.0000 -0.400436 -10.8964 23 2.0000 -0.393309 -10.7025 24 2.0000 -0.382402 -10.4057 25 2.0000 -0.371384 -10.1059 26 2.0000 -0.362296 -9.8586 27 2.0000 -0.342456 -9.3187 28 2.0000 -0.329040 -8.9536 29 2.0000 -0.313933 -8.5426 30 2.0000 -0.313477 -8.5301 31 2.0000 -0.291514 -7.9325 32 2.0000 -0.284924 -7.7532 33 2.0000 -0.276372 -7.5205 34 2.0000 -0.232739 -6.3332 35 2.0000 -0.228605 -6.2207 36 2.0000 -0.216340 -5.8869 37 0.0000 -0.041380 -1.1260 38 0.0000 -0.031491 -0.8569 39 0.0000 -0.016524 -0.4496 40 0.0000 -0.008130 -0.2212 41 0.0000 -0.006859 -0.1866 42 0.0000 0.004635 0.1261 43 0.0000 0.009141 0.2487 44 0.0000 0.023450 0.6381 45 0.0000 0.027602 0.7511 46 0.0000 0.030793 0.8379 47 0.0000 0.035477 0.9654 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.095249 1 C : -0.203874 2 C : -0.237535 3 C : 0.010733 4 C : -0.108751 5 C : -0.219368 6 C : 0.048785 7 C : -0.095837 8 C : -0.229023 9 C : -0.171369 10 H : 0.090575 11 H : 0.086236 12 H : 0.111938 13 H : 0.119711 14 H : 0.116550 15 H : 0.075998 16 H : 0.074986 17 H : 0.083532 18 H : 0.097103 19 H : 0.069737 20 H : 0.092755 21 H : 0.085498 22 H : 0.096844 23 H : 0.100027 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.158181 s : 3.158181 pz : 0.952792 p : 2.828260 px : 0.897839 py : 0.977628 dz2 : 0.011882 d : 0.100488 dxz : 0.017315 dyz : 0.011258 dx2y2 : 0.022948 dxy : 0.037084 f0 : 0.000715 f : 0.007843 f+1 : 0.000935 f-1 : 0.001137 f+2 : 0.001061 f-2 : 0.000595 f+3 : 0.001191 f-3 : 0.002208 g0 : 0.000032 g : 0.000478 g+1 : 0.000021 g-1 : 0.000016 g+2 : 0.000038 g-2 : 0.000048 g+3 : 0.000077 g-3 : 0.000029 g+4 : 0.000116 g-4 : 0.000102 1 C s : 3.261731 s : 3.261731 pz : 0.975231 p : 2.820240 px : 0.895068 py : 0.949941 dz2 : 0.033308 d : 0.114609 dxz : 0.017988 dyz : 0.009700 dx2y2 : 0.029103 dxy : 0.024510 f0 : 0.001006 f : 0.006844 f+1 : 0.000881 f-1 : 0.000609 f+2 : 0.000932 f-2 : 0.000754 f+3 : 0.001015 f-3 : 0.001647 g0 : 0.000091 g : 0.000451 g+1 : 0.000055 g-1 : 0.000052 g+2 : 0.000022 g-2 : 0.000018 g+3 : 0.000049 g-3 : 0.000023 g+4 : 0.000064 g-4 : 0.000078 2 C s : 3.257681 s : 3.257681 pz : 1.028156 p : 2.855925 px : 0.965147 py : 0.862622 dz2 : 0.033158 d : 0.116279 dxz : 0.011406 dyz : 0.018598 dx2y2 : 0.035132 dxy : 0.017985 f0 : 0.001114 f : 0.007207 f+1 : 0.000442 f-1 : 0.001028 f+2 : 0.000947 f-2 : 0.000877 f+3 : 0.001186 f-3 : 0.001613 g0 : 0.000088 g : 0.000442 g+1 : 0.000054 g-1 : 0.000051 g+2 : 0.000013 g-2 : 0.000028 g+3 : 0.000054 g-3 : 0.000015 g+4 : 0.000076 g-4 : 0.000062 3 C s : 3.128616 s : 3.128616 pz : 1.005276 p : 2.684088 px : 0.864220 py : 0.814592 dz2 : 0.041748 d : 0.166751 dxz : 0.022703 dyz : 0.020162 dx2y2 : 0.040602 dxy : 0.041536 f0 : 0.001161 f : 0.009349 f+1 : 0.001312 f-1 : 0.000840 f+2 : 0.000942 f-2 : 0.001308 f+3 : 0.001313 f-3 : 0.002473 g0 : 0.000089 g : 0.000463 g+1 : 0.000054 g-1 : 0.000044 g+2 : 0.000024 g-2 : 0.000030 g+3 : 0.000050 g-3 : 0.000023 g+4 : 0.000075 g-4 : 0.000075 4 C s : 3.189195 s : 3.189195 pz : 0.968528 p : 2.803382 px : 0.918189 py : 0.916666 dz2 : 0.033378 d : 0.107691 dxz : 0.012267 dyz : 0.016195 dx2y2 : 0.025075 dxy : 0.020777 f0 : 0.000982 f : 0.008010 f+1 : 0.000898 f-1 : 0.001614 f+2 : 0.000772 f-2 : 0.001163 f+3 : 0.001043 f-3 : 0.001538 g0 : 0.000090 g : 0.000474 g+1 : 0.000051 g-1 : 0.000059 g+2 : 0.000023 g-2 : 0.000052 g+3 : 0.000063 g-3 : 0.000073 g+4 : 0.000035 g-4 : 0.000029 5 C s : 3.245349 s : 3.245349 pz : 0.977058 p : 2.909010 px : 0.968405 py : 0.963546 dz2 : 0.021282 d : 0.059137 dxz : 0.006566 dyz : 0.010067 dx2y2 : 0.007991 dxy : 0.013230 f0 : 0.000912 f : 0.005433 f+1 : 0.000534 f-1 : 0.000971 f+2 : 0.000549 f-2 : 0.000894 f+3 : 0.000723 f-3 : 0.000851 g0 : 0.000091 g : 0.000440 g+1 : 0.000050 g-1 : 0.000064 g+2 : 0.000020 g-2 : 0.000039 g+3 : 0.000067 g-3 : 0.000071 g+4 : 0.000028 g-4 : 0.000010 6 C s : 3.102322 s : 3.102322 pz : 0.961285 p : 2.678885 px : 0.860889 py : 0.856711 dz2 : 0.041399 d : 0.160564 dxz : 0.017949 dyz : 0.021951 dx2y2 : 0.037828 dxy : 0.041437 f0 : 0.001092 f : 0.008981 f+1 : 0.001291 f-1 : 0.000844 f+2 : 0.000906 f-2 : 0.001205 f+3 : 0.001151 f-3 : 0.002493 g0 : 0.000089 g : 0.000463 g+1 : 0.000054 g-1 : 0.000046 g+2 : 0.000023 g-2 : 0.000030 g+3 : 0.000052 g-3 : 0.000022 g+4 : 0.000074 g-4 : 0.000074 7 C s : 3.186427 s : 3.186427 pz : 0.967611 p : 2.792323 px : 0.932510 py : 0.892202 dz2 : 0.033929 d : 0.108619 dxz : 0.010855 dyz : 0.017745 dx2y2 : 0.024095 dxy : 0.021996 f0 : 0.000992 f : 0.007995 f+1 : 0.000757 f-1 : 0.001774 f+2 : 0.000733 f-2 : 0.001139 f+3 : 0.001029 f-3 : 0.001571 g0 : 0.000091 g : 0.000472 g+1 : 0.000044 g-1 : 0.000064 g+2 : 0.000029 g-2 : 0.000045 g+3 : 0.000066 g-3 : 0.000070 g+4 : 0.000040 g-4 : 0.000023 8 C s : 3.254223 s : 3.254223 pz : 0.978369 p : 2.909221 px : 0.969628 py : 0.961224 dz2 : 0.021707 d : 0.059674 dxz : 0.006149 dyz : 0.010391 dx2y2 : 0.008420 dxy : 0.013007 f0 : 0.000930 f : 0.005465 f+1 : 0.000452 f-1 : 0.001053 f+2 : 0.000538 f-2 : 0.000912 f+3 : 0.000809 f-3 : 0.000771 g0 : 0.000093 g : 0.000441 g+1 : 0.000043 g-1 : 0.000070 g+2 : 0.000026 g-2 : 0.000034 g+3 : 0.000073 g-3 : 0.000065 g+4 : 0.000025 g-4 : 0.000012 9 C s : 3.224503 s : 3.224503 pz : 0.964376 p : 2.844661 px : 0.996732 py : 0.883553 dz2 : 0.011435 d : 0.093701 dxz : 0.009128 dyz : 0.019859 dx2y2 : 0.031764 dxy : 0.021514 f0 : 0.000755 f : 0.008029 f+1 : 0.000734 f-1 : 0.001284 f+2 : 0.000755 f-2 : 0.001001 f+3 : 0.001171 f-3 : 0.002331 g0 : 0.000030 g : 0.000474 g+1 : 0.000017 g-1 : 0.000023 g+2 : 0.000040 g-2 : 0.000043 g+3 : 0.000083 g-3 : 0.000024 g+4 : 0.000118 g-4 : 0.000096 10 H s : 0.862604 s : 0.862604 pz : 0.016726 p : 0.043078 px : 0.012377 py : 0.013975 dz2 : 0.000354 d : 0.003714 dxz : 0.000405 dyz : 0.000958 dx2y2 : 0.001416 dxy : 0.000581 f0 : 0.000004 f : 0.000029 f+1 : 0.000001 f-1 : 0.000003 f+2 : 0.000002 f-2 : 0.000006 f+3 : 0.000003 f-3 : 0.000009 11 H s : 0.868128 s : 0.868128 pz : 0.014173 p : 0.041407 px : 0.013441 py : 0.013793 dz2 : 0.000750 d : 0.004192 dxz : 0.000257 dyz : 0.001064 dx2y2 : 0.001001 dxy : 0.001120 f0 : 0.000002 f : 0.000038 f+1 : 0.000002 f-1 : 0.000011 f+2 : 0.000005 f-2 : 0.000003 f+3 : 0.000005 f-3 : 0.000011 12 H s : 0.842705 s : 0.842705 pz : 0.012235 p : 0.041148 px : 0.013985 py : 0.014928 dz2 : 0.000584 d : 0.004172 dxz : 0.001591 dyz : 0.001751 dx2y2 : 0.000170 dxy : 0.000076 f0 : 0.000006 f : 0.000037 f+1 : 0.000012 f-1 : 0.000017 f+2 : 0.000002 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 13 H s : 0.835180 s : 0.835180 pz : 0.011880 p : 0.041040 px : 0.015425 py : 0.013735 dz2 : 0.000496 d : 0.004034 dxz : 0.001687 dyz : 0.001544 dx2y2 : 0.000139 dxy : 0.000169 f0 : 0.000005 f : 0.000035 f+1 : 0.000015 f-1 : 0.000012 f+2 : 0.000001 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.840595 s : 0.840595 pz : 0.013824 p : 0.038754 px : 0.011229 py : 0.013701 dz2 : 0.000777 d : 0.004066 dxz : 0.001117 dyz : 0.000188 dx2y2 : 0.000405 dxy : 0.001578 f0 : 0.000001 f : 0.000036 f+1 : 0.000012 f-1 : 0.000000 f+2 : 0.000005 f-2 : 0.000003 f+3 : 0.000002 f-3 : 0.000012 15 H s : 0.870396 s : 0.870396 pz : 0.016550 p : 0.049098 px : 0.015338 py : 0.017210 dz2 : 0.000607 d : 0.004472 dxz : 0.001753 dyz : 0.001623 dx2y2 : 0.000193 dxy : 0.000295 f0 : 0.000005 f : 0.000036 f+1 : 0.000015 f-1 : 0.000012 f+2 : 0.000001 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 16 H s : 0.876264 s : 0.876264 pz : 0.016044 p : 0.044963 px : 0.015557 py : 0.013362 dz2 : 0.000756 d : 0.003759 dxz : 0.001326 dyz : 0.001431 dx2y2 : 0.000114 dxy : 0.000132 f0 : 0.000005 f : 0.000029 f+1 : 0.000010 f-1 : 0.000011 f+2 : 0.000001 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 17 H s : 0.867380 s : 0.867380 pz : 0.015869 p : 0.045308 px : 0.016697 py : 0.012742 dz2 : 0.000821 d : 0.003752 dxz : 0.001377 dyz : 0.001382 dx2y2 : 0.000046 dxy : 0.000125 f0 : 0.000004 f : 0.000029 f+1 : 0.000011 f-1 : 0.000011 f+2 : 0.000001 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 18 H s : 0.854642 s : 0.854642 pz : 0.011622 p : 0.044464 px : 0.017611 py : 0.015231 dz2 : 0.000636 d : 0.003762 dxz : 0.000518 dyz : 0.000659 dx2y2 : 0.001300 dxy : 0.000650 f0 : 0.000001 f : 0.000028 f+1 : 0.000003 f-1 : 0.000004 f+2 : 0.000004 f-2 : 0.000002 f+3 : 0.000004 f-3 : 0.000010 19 H s : 0.872993 s : 0.872993 pz : 0.019099 p : 0.052599 px : 0.015006 py : 0.018495 dz2 : 0.000715 d : 0.004632 dxz : 0.001760 dyz : 0.001688 dx2y2 : 0.000171 dxy : 0.000297 f0 : 0.000006 f : 0.000038 f+1 : 0.000015 f-1 : 0.000013 f+2 : 0.000001 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000000 20 H s : 0.860231 s : 0.860231 pz : 0.014949 p : 0.043294 px : 0.016274 py : 0.012071 dz2 : 0.000706 d : 0.003692 dxz : 0.001326 dyz : 0.001419 dx2y2 : 0.000106 dxy : 0.000135 f0 : 0.000004 f : 0.000028 f+1 : 0.000011 f-1 : 0.000010 f+2 : 0.000001 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 21 H s : 0.865165 s : 0.865165 pz : 0.015911 p : 0.045534 px : 0.017507 py : 0.012116 dz2 : 0.000827 d : 0.003774 dxz : 0.001379 dyz : 0.001404 dx2y2 : 0.000045 dxy : 0.000119 f0 : 0.000004 f : 0.000029 f+1 : 0.000012 f-1 : 0.000011 f+2 : 0.000001 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 22 H s : 0.855163 s : 0.855163 pz : 0.011653 p : 0.044201 px : 0.017646 py : 0.014902 dz2 : 0.000636 d : 0.003764 dxz : 0.000435 dyz : 0.000744 dx2y2 : 0.001228 dxy : 0.000720 f0 : 0.000001 f : 0.000029 f+1 : 0.000003 f-1 : 0.000005 f+2 : 0.000003 f-2 : 0.000002 f+3 : 0.000002 f-3 : 0.000012 23 H s : 0.853306 s : 0.853306 pz : 0.016504 p : 0.042916 px : 0.014029 py : 0.012384 dz2 : 0.000413 d : 0.003722 dxz : 0.001207 dyz : 0.000101 dx2y2 : 0.000550 dxy : 0.001452 f0 : 0.000003 f : 0.000029 f+1 : 0.000005 f-1 : 0.000001 f+2 : 0.000006 f-2 : 0.000001 f+3 : 0.000002 f-3 : 0.000010 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.102801 1 C : 0.127741 2 C : 0.157386 3 C : -0.030528 4 C : 0.083039 5 C : 0.257999 6 C : -0.045879 7 C : 0.082853 8 C : 0.257666 9 C : 0.110452 10 H : -0.088134 11 H : -0.063849 12 H : -0.061911 13 H : -0.055762 14 H : -0.060890 15 H : -0.046843 16 H : -0.079554 17 H : -0.106918 18 H : -0.110721 19 H : -0.049664 20 H : -0.079319 21 H : -0.107312 22 H : -0.110367 23 H : -0.082286 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.604608 s : 2.604608 pz : 0.806303 p : 2.720294 px : 0.933142 py : 0.980849 dz2 : 0.059235 d : 0.521817 dxz : 0.090384 dyz : 0.051766 dx2y2 : 0.137148 dxy : 0.183285 f0 : 0.002963 f : 0.048003 f+1 : 0.004185 f-1 : 0.003817 f+2 : 0.008340 f-2 : 0.004850 f+3 : 0.008231 f-3 : 0.015617 g0 : 0.000388 g : 0.002477 g+1 : 0.000200 g-1 : 0.000147 g+2 : 0.000241 g-2 : 0.000231 g+3 : 0.000266 g-3 : 0.000293 g+4 : 0.000429 g-4 : 0.000283 1 C s : 2.540696 s : 2.540696 pz : 0.919898 p : 2.728210 px : 0.901993 py : 0.906319 dz2 : 0.135080 d : 0.548759 dxz : 0.092773 dyz : 0.056421 dx2y2 : 0.140699 dxy : 0.123786 f0 : 0.007015 f : 0.053128 f+1 : 0.006946 f-1 : 0.004377 f+2 : 0.008044 f-2 : 0.007002 f+3 : 0.008099 f-3 : 0.011647 g0 : 0.000150 g : 0.001465 g+1 : 0.000120 g-1 : 0.000051 g+2 : 0.000119 g-2 : 0.000193 g+3 : 0.000171 g-3 : 0.000180 g+4 : 0.000165 g-4 : 0.000318 2 C s : 2.535917 s : 2.535917 pz : 0.920588 p : 2.706293 px : 0.911628 py : 0.874077 dz2 : 0.135954 d : 0.546824 dxz : 0.058713 dyz : 0.092702 dx2y2 : 0.152260 dxy : 0.107194 f0 : 0.007027 f : 0.052185 f+1 : 0.003325 f-1 : 0.007914 f+2 : 0.007112 f-2 : 0.007478 f+3 : 0.008499 f-3 : 0.010830 g0 : 0.000144 g : 0.001396 g+1 : 0.000060 g-1 : 0.000104 g+2 : 0.000082 g-2 : 0.000216 g+3 : 0.000179 g-3 : 0.000134 g+4 : 0.000309 g-4 : 0.000167 3 C s : 2.538143 s : 2.538143 pz : 0.919165 p : 2.726305 px : 0.895507 py : 0.911633 dz2 : 0.162456 d : 0.695631 dxz : 0.102862 dyz : 0.098501 dx2y2 : 0.159594 dxy : 0.172219 f0 : 0.007804 f : 0.068439 f+1 : 0.008833 f-1 : 0.007305 f+2 : 0.008485 f-2 : 0.009888 f+3 : 0.009779 f-3 : 0.016345 g0 : 0.000228 g : 0.002009 g+1 : 0.000090 g-1 : 0.000117 g+2 : 0.000226 g-2 : 0.000231 g+3 : 0.000214 g-3 : 0.000216 g+4 : 0.000345 g-4 : 0.000344 4 C s : 2.605993 s : 2.605993 pz : 0.961172 p : 2.721838 px : 0.835259 py : 0.925408 dz2 : 0.158621 d : 0.538222 dxz : 0.065184 dyz : 0.102528 dx2y2 : 0.110585 dxy : 0.101304 f0 : 0.005224 f : 0.048422 f+1 : 0.005369 f-1 : 0.012050 f+2 : 0.006743 f-2 : 0.006643 f+3 : 0.006352 f-3 : 0.006040 g0 : 0.000240 g : 0.002486 g+1 : 0.000135 g-1 : 0.000220 g+2 : 0.000148 g-2 : 0.000377 g+3 : 0.000372 g-3 : 0.000260 g+4 : 0.000367 g-4 : 0.000368 5 C s : 2.622233 s : 2.622233 pz : 0.963523 p : 2.751795 px : 0.856671 py : 0.931601 dz2 : 0.121812 d : 0.335044 dxz : 0.036512 dyz : 0.076128 dx2y2 : 0.033298 dxy : 0.067294 f0 : 0.004466 f : 0.031160 f+1 : 0.002696 f-1 : 0.008133 f+2 : 0.005145 f-2 : 0.004611 f+3 : 0.003933 f-3 : 0.002176 g0 : 0.000158 g : 0.001769 g+1 : 0.000125 g-1 : 0.000231 g+2 : 0.000141 g-2 : 0.000198 g+3 : 0.000305 g-3 : 0.000164 g+4 : 0.000247 g-4 : 0.000199 6 C s : 2.540153 s : 2.540153 pz : 0.918171 p : 2.739660 px : 0.902618 py : 0.918872 dz2 : 0.159984 d : 0.695369 dxz : 0.098906 dyz : 0.100448 dx2y2 : 0.157533 dxy : 0.178499 f0 : 0.007879 f : 0.068647 f+1 : 0.008757 f-1 : 0.007271 f+2 : 0.008326 f-2 : 0.009910 f+3 : 0.009730 f-3 : 0.016773 g0 : 0.000226 g : 0.002048 g+1 : 0.000091 g-1 : 0.000131 g+2 : 0.000233 g-2 : 0.000216 g+3 : 0.000223 g-3 : 0.000229 g+4 : 0.000343 g-4 : 0.000358 7 C s : 2.607229 s : 2.607229 pz : 0.963362 p : 2.718939 px : 0.819125 py : 0.936453 dz2 : 0.159452 d : 0.540293 dxz : 0.056137 dyz : 0.111498 dx2y2 : 0.110101 dxy : 0.103104 f0 : 0.005262 f : 0.048213 f+1 : 0.004171 f-1 : 0.013157 f+2 : 0.006534 f-2 : 0.006753 f+3 : 0.006096 f-3 : 0.006240 g0 : 0.000241 g : 0.002474 g+1 : 0.000118 g-1 : 0.000240 g+2 : 0.000205 g-2 : 0.000316 g+3 : 0.000394 g-3 : 0.000237 g+4 : 0.000429 g-4 : 0.000294 8 C s : 2.622510 s : 2.622510 pz : 0.964450 p : 2.752101 px : 0.840100 py : 0.947551 dz2 : 0.122499 d : 0.334792 dxz : 0.031531 dyz : 0.080956 dx2y2 : 0.037407 dxy : 0.062399 f0 : 0.004551 f : 0.031162 f+1 : 0.002028 f-1 : 0.008713 f+2 : 0.005092 f-2 : 0.004745 f+3 : 0.004233 f-3 : 0.001800 g0 : 0.000160 g : 0.001769 g+1 : 0.000111 g-1 : 0.000246 g+2 : 0.000173 g-2 : 0.000163 g+3 : 0.000337 g-3 : 0.000136 g+4 : 0.000255 g-4 : 0.000189 9 C s : 2.600685 s : 2.600685 pz : 0.813338 p : 2.720864 px : 0.944531 py : 0.962994 dz2 : 0.057615 d : 0.517743 dxz : 0.040795 dyz : 0.100916 dx2y2 : 0.187606 dxy : 0.130812 f0 : 0.003144 f : 0.047772 f+1 : 0.002828 f-1 : 0.004839 f+2 : 0.004874 f-2 : 0.008204 f+3 : 0.008016 f-3 : 0.015867 g0 : 0.000372 g : 0.002484 g+1 : 0.000162 g-1 : 0.000197 g+2 : 0.000195 g-2 : 0.000255 g+3 : 0.000299 g-3 : 0.000273 g+4 : 0.000524 g-4 : 0.000207 10 H s : 0.797754 s : 0.797754 pz : 0.065037 p : 0.229843 px : 0.074262 py : 0.090544 dz2 : 0.005431 d : 0.058913 dxz : 0.006354 dyz : 0.012683 dx2y2 : 0.020642 dxy : 0.013803 f0 : 0.000167 f : 0.001625 f+1 : 0.000101 f-1 : 0.000158 f+2 : 0.000074 f-2 : 0.000292 f+3 : 0.000297 f-3 : 0.000536 11 H s : 0.769660 s : 0.769660 pz : 0.069367 p : 0.230633 px : 0.063412 py : 0.097853 dz2 : 0.010582 d : 0.061906 dxz : 0.003300 dyz : 0.015706 dx2y2 : 0.015544 dxy : 0.016773 f0 : 0.000096 f : 0.001650 f+1 : 0.000060 f-1 : 0.000409 f+2 : 0.000208 f-2 : 0.000162 f+3 : 0.000284 f-3 : 0.000431 12 H s : 0.765562 s : 0.765562 pz : 0.111876 p : 0.233119 px : 0.061385 py : 0.059858 dz2 : 0.016757 d : 0.061602 dxz : 0.020861 dyz : 0.022421 dx2y2 : 0.001211 dxy : 0.000352 f0 : 0.000431 f : 0.001627 f+1 : 0.000517 f-1 : 0.000597 f+2 : 0.000062 f-2 : 0.000019 f+3 : 0.000001 f-3 : 0.000001 13 H s : 0.763799 s : 0.763799 pz : 0.112990 p : 0.228367 px : 0.059517 py : 0.055861 dz2 : 0.017069 d : 0.061945 dxz : 0.022308 dyz : 0.020872 dx2y2 : 0.000706 dxy : 0.000989 f0 : 0.000439 f : 0.001652 f+1 : 0.000592 f-1 : 0.000523 f+2 : 0.000039 f-2 : 0.000056 f+3 : 0.000002 f-3 : 0.000000 14 H s : 0.770185 s : 0.770185 pz : 0.068484 p : 0.227235 px : 0.102755 py : 0.055997 dz2 : 0.011075 d : 0.061809 dxz : 0.016641 dyz : 0.002143 dx2y2 : 0.012070 dxy : 0.019880 f0 : 0.000092 f : 0.001661 f+1 : 0.000474 f-1 : 0.000012 f+2 : 0.000258 f-2 : 0.000128 f+3 : 0.000229 f-3 : 0.000467 15 H s : 0.753580 s : 0.753580 pz : 0.116784 p : 0.227157 px : 0.055441 py : 0.054932 dz2 : 0.018559 d : 0.064402 dxz : 0.022078 dyz : 0.021596 dx2y2 : 0.000692 dxy : 0.001478 f0 : 0.000474 f : 0.001704 f+1 : 0.000583 f-1 : 0.000546 f+2 : 0.000033 f-2 : 0.000064 f+3 : 0.000003 f-3 : 0.000001 16 H s : 0.789425 s : 0.789425 pz : 0.115710 p : 0.229171 px : 0.059443 py : 0.054017 dz2 : 0.018018 d : 0.059347 dxz : 0.019129 dyz : 0.020328 dx2y2 : 0.000689 dxy : 0.001183 f0 : 0.000451 f : 0.001611 f+1 : 0.000504 f-1 : 0.000538 f+2 : 0.000046 f-2 : 0.000069 f+3 : 0.000001 f-3 : 0.000002 17 H s : 0.808750 s : 0.808750 pz : 0.113701 p : 0.238305 px : 0.065608 py : 0.058996 dz2 : 0.017375 d : 0.058277 dxz : 0.018911 dyz : 0.020336 dx2y2 : 0.000651 dxy : 0.001003 f0 : 0.000446 f : 0.001586 f+1 : 0.000502 f-1 : 0.000534 f+2 : 0.000042 f-2 : 0.000061 f+3 : 0.000001 f-3 : 0.000001 18 H s : 0.813816 s : 0.813816 pz : 0.068101 p : 0.237511 px : 0.083020 py : 0.086389 dz2 : 0.010073 d : 0.057803 dxz : 0.008258 dyz : 0.010748 dx2y2 : 0.016502 dxy : 0.012222 f0 : 0.000099 f : 0.001591 f+1 : 0.000189 f-1 : 0.000271 f+2 : 0.000157 f-2 : 0.000257 f+3 : 0.000251 f-3 : 0.000367 19 H s : 0.752750 s : 0.752750 pz : 0.116221 p : 0.231094 px : 0.055480 py : 0.059393 dz2 : 0.018500 d : 0.064138 dxz : 0.021831 dyz : 0.021564 dx2y2 : 0.000654 dxy : 0.001589 f0 : 0.000470 f : 0.001682 f+1 : 0.000573 f-1 : 0.000539 f+2 : 0.000027 f-2 : 0.000070 f+3 : 0.000003 f-3 : 0.000001 20 H s : 0.789550 s : 0.789550 pz : 0.115770 p : 0.228780 px : 0.060168 py : 0.052842 dz2 : 0.018117 d : 0.059375 dxz : 0.018941 dyz : 0.020511 dx2y2 : 0.000671 dxy : 0.001135 f0 : 0.000452 f : 0.001614 f+1 : 0.000503 f-1 : 0.000547 f+2 : 0.000041 f-2 : 0.000067 f+3 : 0.000001 f-3 : 0.000002 21 H s : 0.808853 s : 0.808853 pz : 0.113856 p : 0.238589 px : 0.066459 py : 0.058275 dz2 : 0.017367 d : 0.058283 dxz : 0.018781 dyz : 0.020614 dx2y2 : 0.000566 dxy : 0.000955 f0 : 0.000444 f : 0.001586 f+1 : 0.000502 f-1 : 0.000545 f+2 : 0.000035 f-2 : 0.000059 f+3 : 0.000001 f-3 : 0.000001 22 H s : 0.813530 s : 0.813530 pz : 0.067999 p : 0.237449 px : 0.079720 py : 0.089730 dz2 : 0.010047 d : 0.057798 dxz : 0.006970 dyz : 0.012042 dx2y2 : 0.016040 dxy : 0.012698 f0 : 0.000099 f : 0.001591 f+1 : 0.000148 f-1 : 0.000312 f+2 : 0.000167 f-2 : 0.000246 f+3 : 0.000222 f-3 : 0.000398 23 H s : 0.790256 s : 0.790256 pz : 0.066270 p : 0.230808 px : 0.112322 py : 0.052216 dz2 : 0.005985 d : 0.059585 dxz : 0.018206 dyz : 0.000963 dx2y2 : 0.013551 dxy : 0.020880 f0 : 0.000152 f : 0.001637 f+1 : 0.000266 f-1 : 0.000026 f+2 : 0.000315 f-2 : 0.000065 f+3 : 0.000275 f-3 : 0.000539 ***************************** * 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 6.0952 6.0000 -0.0952 3.9184 3.9184 -0.0000 1 C 6.2039 6.0000 -0.2039 3.9401 3.9401 -0.0000 2 C 6.2375 6.0000 -0.2375 3.8352 3.8352 -0.0000 3 C 5.9893 6.0000 0.0107 3.8228 3.8228 0.0000 4 C 6.1088 6.0000 -0.1088 3.9251 3.9251 0.0000 5 C 6.2194 6.0000 -0.2194 3.9113 3.9113 -0.0000 6 C 5.9512 6.0000 0.0488 3.8804 3.8804 -0.0000 7 C 6.0958 6.0000 -0.0958 3.9021 3.9021 -0.0000 8 C 6.2290 6.0000 -0.2290 3.9082 3.9082 -0.0000 9 C 6.1714 6.0000 -0.1714 3.9285 3.9285 -0.0000 10 H 0.9094 1.0000 0.0906 1.0269 1.0269 -0.0000 11 H 0.9138 1.0000 0.0862 1.0187 1.0187 -0.0000 12 H 0.8881 1.0000 0.1119 0.9982 0.9982 -0.0000 13 H 0.8803 1.0000 0.1197 1.0238 1.0238 0.0000 14 H 0.8835 1.0000 0.1165 1.0090 1.0090 -0.0000 15 H 0.9240 1.0000 0.0760 1.0726 1.0726 0.0000 16 H 0.9250 1.0000 0.0750 1.0415 1.0415 0.0000 17 H 0.9165 1.0000 0.0835 1.0486 1.0486 -0.0000 18 H 0.9029 1.0000 0.0971 1.0275 1.0275 -0.0000 19 H 0.9303 1.0000 0.0697 1.0502 1.0502 0.0000 20 H 0.9072 1.0000 0.0928 1.0279 1.0279 0.0000 21 H 0.9145 1.0000 0.0855 1.0471 1.0471 -0.0000 22 H 0.9032 1.0000 0.0968 1.0268 1.0268 -0.0000 23 H 0.9000 1.0000 0.1000 1.0338 1.0338 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.9985 B( 0-C , 9-C ) : 1.8449 B( 0-C , 10-H ) : 0.9850 B( 1-C , 2-C ) : 0.9556 B( 1-C , 11-H ) : 0.9740 B( 1-C , 12-H ) : 0.9654 B( 2-C , 3-C ) : 0.8845 B( 2-C , 13-H ) : 0.9750 B( 2-C , 14-H ) : 0.9858 B( 3-C , 4-C ) : 1.0283 B( 3-C , 6-C ) : 0.8755 B( 3-C , 15-H ) : 0.9595 B( 4-C , 5-C ) : 1.8425 B( 4-C , 16-H ) : 0.9846 B( 5-C , 17-H ) : 0.9975 B( 5-C , 18-H ) : 0.9908 B( 6-C , 7-C ) : 0.9797 B( 6-C , 9-C ) : 0.9865 B( 6-C , 19-H ) : 0.9484 B( 7-C , 8-C ) : 1.8361 B( 7-C , 20-H ) : 0.9829 B( 8-C , 21-H ) : 0.9965 B( 8-C , 22-H ) : 0.9915 B( 9-C , 23-H ) : 0.9911 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 31 sec Total time .... 91.732 sec Sum of individual times .... 87.349 sec ( 95.2%) SCF preparation .... 0.660 sec ( 0.7%) Fock matrix formation .... 77.651 sec ( 84.7%) Startup .... 0.328 sec ( 0.4% of F) Split-RI-J .... 64.032 sec ( 82.5% of F) XC integration .... 16.306 sec ( 21.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.034 sec ( 12.5% of XC) Density eval. .... 5.802 sec ( 35.6% of XC) XC-Functional eval. .... 0.064 sec ( 0.4% of XC) XC-Potential eval. .... 7.055 sec ( 43.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.015 sec ( 1.1%) Total Energy calculation .... 0.398 sec ( 0.4%) Population analysis .... 0.301 sec ( 0.3%) Orbital Transformation .... 0.883 sec ( 1.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 3.406 sec ( 3.7%) SOSCF solution .... 3.035 sec ( 3.3%) Finished LeanSCF after 91.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 213.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 24 Number of basis functions ... 1452 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 ( 24 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1381, 0.0428, -0.0202) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 4.9 sec) Calculating integrals ... SD/FC/EFG integrals done ( 4.4 sec) Property integrals calculated in 9.5 sec Maximum memory used throughout the entire PROPINT-calculation: 219.6 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.062683483516 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 24 Number of basis functions ... 1452 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 ... 0.138085 0.042849 -0.020160 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 72 perturbations) Nucleus-orbit perturbations ... YES ( 33 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 77 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 33 Total number of triplet perturbations ... 77 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 ... 1452 Dimension of the CPSCF-problem ... 52355 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 33 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.1895e-17 ( 2.1 sec 33/ 33 done) CP-SCF equations solved in 2.1 sec Response densities calculated in 1.4 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1452 Dimension of the CPSCF-problem ... 52355 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 77 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.9938e-01 ( 29.9 sec 0/ 77 done) ITERATION 1: ||err||_max = 8.3687e-02 ( 29.9 sec 0/ 77 done) ITERATION 2: ||err||_max = 2.2532e-02 ( 29.8 sec 0/ 77 done) ITERATION 3: ||err||_max = 2.0200e-03 ( 29.8 sec 1/ 77 done) ITERATION 4: ||err||_max = 2.6841e-04 ( 29.8 sec 66/ 77 done) ITERATION 5: ||err||_max = 2.8159e-05 ( 4.4 sec 77/ 77 done) CP-SCF equations solved in 153.7 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 2670.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 24 Number of basis functions ... 1452 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 ... 0.138085 0.042849 -0.020160 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, 69 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 : -389.0626834835161958 Eh Basis : AO X Y Z Electronic contribution: 1.669302412 0.786450743 -0.229571170 Nuclear contribution : -1.796021713 -0.557316396 0.262214014 ----------------------------------------- Total Dipole Moment : -0.126719301 0.229134347 0.032642844 ----------------------------------------- Magnitude (a.u.) : 0.263867174 Magnitude (Debye) : 0.670697055 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.055175 0.039383 0.024755 Rotational constants in MHz : 1654.102512 1180.685259 742.137443 Dipole components along the rotational axes: x,y,z [a.u.] : 0.227546 0.133202 -0.010292 x,y,z [Debye]: 0.578377 0.338572 -0.026160 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 69 ---- Number of nuclear pairs to calculate DSO terms: 69 Number of nuclear pairs to calculate PSO terms: 69 Number of nuclear pairs to calculate FC terms: 69 Number of nuclear pairs to calculate SD terms: 69 Number of nuclear pairs to calculate SD/FC terms: 69 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.4 sec) Processing PSO nuclear pairs ... done ( 3.2 sec) Processing SD/FC nuclear pairs ... done ( 6.3 sec) ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5040 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.6281 2.7255 0.7214 -4.2619 -3.1915 -0.4024 1.3172 0.2511 -1.0443 Paramagnetic contribution to J (Hz): -2.7469 -2.8176 -0.6116 4.1243 2.8030 0.4316 -1.2184 -0.2679 0.6251 Fermi-contact contribution to J (Hz): 5.8443 0.0000 0.0000 0.0000 5.8443 0.0000 0.0000 0.0000 5.8443 Spin-dipolar contribution to J (Hz): 0.2167 0.0565 -0.0068 -0.0880 0.2121 -0.0927 -0.0028 0.0544 0.0050 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1176 0.3721 0.4087 0.3721 -0.2897 0.0748 0.4087 0.0748 0.1721 Total spin-spin coupling tensor J (Hz): 7.0599 0.3366 0.5118 0.1465 5.3782 0.0113 0.5046 0.1125 5.6022 Diagonalized JT*J matrix: J[10,11](DSO) -2.758 -1.295 3.446 iso= -0.203 J[10,11](PSO) 2.443 0.913 -2.675 iso= 0.227 J[10,11](FC) 5.844 5.844 5.844 iso= 5.844 J[10,11](SD) 0.213 0.031 0.190 iso= 0.145 J[10,11](SD/FC) -0.399 -0.048 0.448 iso= -0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 5.344 5.444 7.252 iso= 6.013 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6721 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2505 2.8064 -0.1932 0.0110 -2.3205 -0.2010 -4.9947 -3.1313 -1.3865 Paramagnetic contribution to J (Hz): -0.7594 -2.5383 -0.2369 0.1946 2.0580 0.0626 4.5650 3.0425 1.2023 Fermi-contact contribution to J (Hz): 2.1263 0.0000 0.0000 0.0000 2.1263 0.0000 0.0000 0.0000 2.1263 Spin-dipolar contribution to J (Hz): 0.0760 0.0665 0.0345 -0.0335 -0.0204 0.1491 -0.0777 -0.0301 0.0462 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3906 0.5749 0.1962 0.5749 0.3437 -0.3320 0.1962 -0.3320 0.0469 Total spin-spin coupling tensor J (Hz): 2.3028 0.9095 -0.1995 0.7469 2.1871 -0.3212 -0.3112 -0.4509 2.0352 Diagonalized JT*J matrix: J[10,12](DSO) -1.962 -2.995 2.500 iso= -0.819 J[10,12](PSO) 1.868 2.604 -1.971 iso= 0.834 J[10,12](FC) 2.126 2.126 2.126 iso= 2.126 J[10,12](SD) 0.030 0.045 0.027 iso= 0.034 J[10,12](SD/FC) -0.669 0.109 0.560 iso= -0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 1.393 1.889 3.243 iso= 2.175 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8233 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2357 2.2108 0.6636 0.5648 -1.9176 0.0606 2.5663 1.9871 -1.4366 Paramagnetic contribution to J (Hz): 0.3049 -2.0336 -0.5302 -0.4674 1.8610 -0.0133 -2.4607 -1.9271 1.3375 Fermi-contact contribution to J (Hz): -0.5055 0.0000 0.0000 0.0000 -0.5055 0.0000 0.0000 0.0000 -0.5055 Spin-dipolar contribution to J (Hz): -0.0622 0.0150 -0.0169 -0.0099 -0.0283 -0.0260 0.0125 -0.0252 -0.0082 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0424 -0.1610 -0.1182 -0.1610 0.1373 -0.0238 -0.1182 -0.0238 -0.0947 Total spin-spin coupling tensor J (Hz): -0.5408 0.0312 -0.0016 -0.0735 -0.4530 -0.0025 -0.0000 0.0110 -0.7074 Diagonalized JT*J matrix: J[10,13](DSO) -2.303 0.185 -1.472 iso= -1.197 J[10,13](PSO) 2.205 -0.073 1.371 iso= 1.168 J[10,13](FC) -0.505 -0.505 -0.505 iso= -0.505 J[10,13](SD) -0.031 -0.060 -0.007 iso= -0.033 J[10,13](SD/FC) 0.186 -0.092 -0.094 iso= 0.000 --------------- --------------- --------------- --------------- J[10,13](Total) -0.448 -0.545 -0.707 iso= -0.567 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3889 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2951 2.5188 0.4237 0.6220 -2.4605 0.0069 -0.3427 -0.2996 -2.7446 Paramagnetic contribution to J (Hz): -0.1282 -2.3722 -0.4022 -0.5052 2.4115 -0.0108 0.3525 0.2910 2.6583 Fermi-contact contribution to J (Hz): 1.1218 0.0000 0.0000 0.0000 1.1218 0.0000 0.0000 0.0000 1.1218 Spin-dipolar contribution to J (Hz): -0.0152 0.0155 0.0074 -0.0282 0.0006 0.0034 -0.0059 -0.0198 0.0109 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2499 -0.1941 0.0045 -0.1941 0.0123 -0.1085 0.0045 -0.1085 0.2377 Total spin-spin coupling tensor J (Hz): 1.0236 -0.0320 0.0335 -0.1054 1.0857 -0.1090 0.0084 -0.1369 1.2841 Diagonalized JT*J matrix: J[10,14](DSO) 0.429 -2.633 -2.705 iso= -1.637 J[10,14](PSO) -0.238 2.557 2.623 iso= 1.647 J[10,14](FC) 1.122 1.122 1.122 iso= 1.122 J[10,14](SD) -0.015 -0.004 0.016 iso= -0.001 J[10,14](SD/FC) -0.328 0.033 0.294 iso= 0.000 --------------- --------------- --------------- --------------- J[10,14](Total) 0.969 1.074 1.350 iso= 1.131 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0792 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1878 1.2887 0.2141 1.7034 0.1611 0.1502 -1.4113 -2.1893 -1.8480 Paramagnetic contribution to J (Hz): 1.1249 -1.1593 -0.2056 -1.5829 -0.1012 -0.1606 1.3825 2.1339 1.7456 Fermi-contact contribution to J (Hz): 0.1167 0.0000 0.0000 0.0000 0.1167 0.0000 0.0000 0.0000 0.1167 Spin-dipolar contribution to J (Hz): -0.0285 -0.0516 0.0161 0.0302 -0.0222 -0.0179 0.0066 0.0058 -0.0047 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0431 -0.0640 0.0031 -0.0640 -0.0971 0.0391 0.0031 0.0391 0.0539 Total spin-spin coupling tensor J (Hz): 0.0684 0.0137 0.0277 0.0866 0.0573 0.0108 -0.0191 -0.0104 0.0634 Diagonalized JT*J matrix: J[10,15](DSO) -1.479 -1.348 -0.048 iso= -0.958 J[10,15](PSO) 1.405 1.265 0.099 iso= 0.923 J[10,15](FC) 0.117 0.117 0.117 iso= 0.117 J[10,15](SD) -0.017 -0.006 -0.033 iso= -0.018 J[10,15](SD/FC) -0.008 0.036 -0.029 iso= -0.000 --------------- --------------- --------------- --------------- J[10,15](Total) 0.019 0.064 0.107 iso= 0.063 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0858 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.4297 0.6103 0.2438 1.2123 -0.3206 0.6318 1.3232 3.0455 -1.3745 Paramagnetic contribution to J (Hz): 2.3376 -0.6063 -0.2688 -1.1230 0.4146 -0.5421 -1.2791 -2.9253 1.3272 Fermi-contact contribution to J (Hz): -2.9200 0.0000 0.0000 0.0000 -2.9200 0.0000 0.0000 0.0000 -2.9200 Spin-dipolar contribution to J (Hz): 0.0595 -0.0166 0.0150 0.0040 0.0395 0.0122 -0.0025 0.0327 0.0005 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3318 -0.6689 -0.3462 -0.6689 -0.2344 0.0421 -0.3462 0.0421 -0.0974 Total spin-spin coupling tensor J (Hz): -2.6209 -0.6815 -0.3561 -0.5756 -3.0209 0.1440 -0.3045 0.1951 -3.0642 Diagonalized JT*J matrix: J[10,19](DSO) -2.210 -2.317 0.403 iso= -1.375 J[10,19](PSO) 2.170 2.216 -0.307 iso= 1.360 J[10,19](FC) -2.920 -2.920 -2.920 iso= -2.920 J[10,19](SD) 0.057 -0.005 0.047 iso= 0.033 J[10,19](SD/FC) 0.872 -0.158 -0.713 iso= 0.000 --------------- --------------- --------------- --------------- J[10,19](Total) -2.031 -3.184 -3.491 iso= -2.902 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5342 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4365 -0.7172 -0.0650 0.9406 0.9077 0.2839 -0.2730 -1.7287 -1.1982 Paramagnetic contribution to J (Hz): 1.3772 0.6945 0.0768 -0.9292 -0.7742 -0.3106 0.2728 1.7089 1.1314 Fermi-contact contribution to J (Hz): 0.0854 0.0000 0.0000 0.0000 0.0854 0.0000 0.0000 0.0000 0.0854 Spin-dipolar contribution to J (Hz): 0.0090 0.0098 -0.0378 -0.0316 0.0110 0.0134 -0.0096 -0.0076 0.0143 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0035 0.0614 -0.0119 0.0614 -0.0226 -0.0325 -0.0119 -0.0325 0.0261 Total spin-spin coupling tensor J (Hz): 0.0316 0.0485 -0.0380 0.0414 0.2073 -0.0458 -0.0217 -0.0599 0.0588 Diagonalized JT*J matrix: J[10,20](DSO) -1.458 -1.341 1.072 iso= -0.576 J[10,20](PSO) 1.407 1.284 -0.956 iso= 0.578 J[10,20](FC) 0.085 0.085 0.085 iso= 0.085 J[10,20](SD) -0.004 0.030 0.008 iso= 0.011 J[10,20](SD/FC) -0.018 -0.010 0.028 iso= 0.000 --------------- --------------- --------------- --------------- J[10,20](Total) 0.012 0.048 0.237 iso= 0.099 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4326 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2271 -6.2773 -1.9035 0.8038 1.9979 0.9549 0.4754 2.3246 -0.4038 Paramagnetic contribution to J (Hz): 1.3973 5.7761 1.8039 -1.7795 -1.5911 -0.4642 -0.7470 -1.9291 0.1017 Fermi-contact contribution to J (Hz): 10.5546 0.0000 0.0000 0.0000 10.5546 0.0000 0.0000 0.0000 10.5546 Spin-dipolar contribution to J (Hz): 0.0203 -0.4601 -0.1765 0.3476 0.1116 0.0321 0.0741 0.1690 -0.1344 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1432 0.2006 0.0614 0.2006 -0.2306 -0.1274 0.0614 -0.1274 0.0874 Total spin-spin coupling tensor J (Hz): 9.8883 -0.7607 -0.2147 -0.4274 10.8424 0.3955 -0.1360 0.4371 10.2055 Diagonalized JT*J matrix: J[10,23](DSO) -3.572 -1.117 4.055 iso= -0.211 J[10,23](PSO) 2.397 0.629 -3.118 iso= -0.031 J[10,23](FC) 10.555 10.555 10.555 iso= 10.555 J[10,23](SD) -0.007 -0.174 0.178 iso= -0.001 J[10,23](SD/FC) 0.229 0.130 -0.359 iso= 0.000 --------------- --------------- --------------- --------------- J[10,23](Total) 9.603 10.022 11.311 iso= 10.312 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7656 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.5482 0.6533 -0.1944 -0.6411 -3.1648 -2.2487 3.9345 -12.3664 3.4868 Paramagnetic contribution to J (Hz): 4.3387 -1.0976 0.3080 0.1155 3.4450 1.0064 -3.5715 10.4977 -1.7042 Fermi-contact contribution to J (Hz): -19.5020 0.0000 0.0000 0.0000 -19.5020 0.0000 0.0000 0.0000 -19.5020 Spin-dipolar contribution to J (Hz): -0.1058 -0.3453 -0.3173 -0.4383 0.6703 0.4304 0.0303 -0.3617 0.7408 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.9778 2.3240 0.9383 2.3240 -1.3197 -0.2394 0.9383 -0.2394 -1.6579 Total spin-spin coupling tensor J (Hz): -17.8395 1.5343 0.7346 1.3601 -19.8713 -1.0514 1.3316 -2.4697 -18.6363 Diagonalized JT*J matrix: J[11,12](DSO) -5.087 8.122 -8.261 iso= -1.742 J[11,12](PSO) 3.782 -5.385 7.683 iso= 2.026 J[11,12](FC) -19.502 -19.502 -19.502 iso= -19.502 J[11,12](SD) -0.265 0.683 0.888 iso= 0.435 J[11,12](SD/FC) 4.012 -1.307 -2.704 iso= 0.000 --------------- --------------- --------------- --------------- J[11,12](Total) -17.061 -17.390 -21.897 iso= -18.782 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4407 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2855 2.3571 0.0184 -0.4286 1.6742 -0.0241 0.0249 6.7085 0.1899 Paramagnetic contribution to J (Hz): 0.9147 -2.0533 0.1760 0.6533 -1.2205 0.5431 0.1777 -6.0993 -0.2420 Fermi-contact contribution to J (Hz): 5.4313 0.0000 0.0000 0.0000 5.4313 0.0000 0.0000 0.0000 5.4313 Spin-dipolar contribution to J (Hz): 0.0421 -0.0182 0.1320 0.0776 0.1947 -0.0279 0.0154 0.0330 0.1610 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2440 -0.0619 -0.0934 -0.0619 0.1700 0.3626 -0.0934 0.3626 0.0741 Total spin-spin coupling tensor J (Hz): 4.8585 0.2238 0.2330 0.2404 6.2496 0.8538 0.1246 1.0049 5.6142 Diagonalized JT*J matrix: J[11,13](DSO) -1.317 -2.547 4.442 iso= 0.193 J[11,13](PSO) 0.876 2.134 -3.558 iso= -0.183 J[11,13](FC) 5.431 5.431 5.431 iso= 5.431 J[11,13](SD) 0.021 0.176 0.201 iso= 0.133 J[11,13](SD/FC) -0.195 -0.243 0.438 iso= 0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 4.817 4.951 6.955 iso= 5.574 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5970 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9917 6.6673 -0.6913 0.0624 1.1292 -0.7475 -0.4636 -1.1087 -1.7004 Paramagnetic contribution to J (Hz): 0.9724 -6.0710 0.6959 0.4816 -0.7571 0.7255 0.4348 1.1012 1.2879 Fermi-contact contribution to J (Hz): 1.4533 0.0000 0.0000 0.0000 1.4533 0.0000 0.0000 0.0000 1.4533 Spin-dipolar contribution to J (Hz): 0.0879 0.0466 -0.0389 -0.0340 0.0895 0.0594 0.0633 -0.0172 -0.0538 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0799 0.0835 -0.1938 0.0835 -0.0440 -0.2743 -0.1938 -0.2743 0.1239 Total spin-spin coupling tensor J (Hz): 1.4420 0.7264 -0.2281 0.5935 1.8709 -0.2369 -0.1593 -0.2990 1.1108 Diagonalized JT*J matrix: J[11,14](DSO) -3.458 -1.899 3.794 iso= -0.521 J[11,14](PSO) 3.032 1.547 -3.076 iso= 0.501 J[11,14](FC) 1.453 1.453 1.453 iso= 1.453 J[11,14](SD) 0.083 -0.034 0.075 iso= 0.041 J[11,14](SD/FC) -0.146 -0.040 0.186 iso= 0.000 --------------- --------------- --------------- --------------- J[11,14](Total) 0.963 1.028 2.432 iso= 1.475 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7928 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.8006 -0.2092 0.0384 -0.8847 0.7951 -0.8106 0.4335 -3.0593 -2.0801 Paramagnetic contribution to J (Hz): 2.6450 0.1778 -0.0395 0.8476 -0.4983 0.6733 -0.4344 2.9440 1.9583 Fermi-contact contribution to J (Hz): -0.1581 0.0000 0.0000 0.0000 -0.1581 0.0000 0.0000 0.0000 -0.1581 Spin-dipolar contribution to J (Hz): 0.0122 0.0178 -0.0074 -0.0253 -0.0304 0.0103 -0.0019 0.0134 0.0049 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2133 -0.0287 -0.0749 -0.0287 -0.1996 0.1107 -0.0749 0.1107 -0.0137 Total spin-spin coupling tensor J (Hz): -0.0882 -0.0424 -0.0834 -0.0911 -0.0913 -0.0163 -0.0777 0.0088 -0.2886 Diagonalized JT*J matrix: J[11,15](DSO) -1.088 -0.717 -2.281 iso= -1.362 J[11,15](PSO) 1.157 0.811 2.138 iso= 1.368 J[11,15](FC) -0.158 -0.158 -0.158 iso= -0.158 J[11,15](SD) -0.001 -0.016 0.004 iso= -0.004 J[11,15](SD/FC) 0.077 -0.055 -0.022 iso= -0.000 --------------- --------------- --------------- --------------- J[11,15](Total) -0.013 -0.135 -0.319 iso= -0.156 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9419 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5021 0.9615 0.0324 -0.2765 0.4427 -0.0795 -0.0016 1.8419 -1.1523 Paramagnetic contribution to J (Hz): 1.4503 -0.9212 -0.0221 0.3102 -0.3349 0.1526 0.0085 -1.7916 1.1182 Fermi-contact contribution to J (Hz): 0.0136 0.0000 0.0000 0.0000 0.0136 0.0000 0.0000 0.0000 0.0136 Spin-dipolar contribution to J (Hz): 0.0090 0.0081 0.0025 -0.0018 0.0107 -0.0043 0.0005 0.0069 0.0094 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0075 -0.0524 -0.0401 -0.0524 -0.0175 -0.0100 -0.0401 -0.0100 0.0101 Total spin-spin coupling tensor J (Hz): -0.0218 -0.0041 -0.0273 -0.0205 0.1147 0.0588 -0.0327 0.0472 -0.0011 Diagonalized JT*J matrix: J[11,16](DSO) -1.289 -1.526 0.604 iso= -0.737 J[11,16](PSO) 1.255 1.475 -0.496 iso= 0.745 J[11,16](FC) 0.014 0.014 0.014 iso= 0.014 J[11,16](SD) 0.009 0.010 0.010 iso= 0.010 J[11,16](SD/FC) 0.011 -0.018 0.007 iso= -0.000 --------------- --------------- --------------- --------------- J[11,16](Total) 0.001 -0.047 0.138 iso= 0.031 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3248 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5969 -0.8275 0.0492 -0.8372 0.3244 -0.0788 -1.0411 2.6757 -1.2568 Paramagnetic contribution to J (Hz): 1.5246 0.7547 -0.0795 0.7484 -0.2298 0.1802 1.0098 -2.5940 1.1982 Fermi-contact contribution to J (Hz): 3.3238 0.0000 0.0000 0.0000 3.3238 0.0000 0.0000 0.0000 3.3238 Spin-dipolar contribution to J (Hz): -0.0250 0.0056 0.0081 -0.0014 -0.0161 -0.0205 -0.0069 0.0010 0.0020 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0547 0.0524 -0.0168 0.0524 -0.0036 -0.0703 -0.0168 -0.0703 0.0582 Total spin-spin coupling tensor J (Hz): 3.1719 -0.0148 -0.0390 -0.0378 3.3988 0.0106 -0.0550 0.0125 3.3254 Diagonalized JT*J matrix: J[11,19](DSO) -1.892 -1.686 1.049 iso= -0.843 J[11,19](PSO) 1.797 1.596 -0.900 iso= 0.831 J[11,19](FC) 3.324 3.324 3.324 iso= 3.324 J[11,19](SD) -0.023 0.004 -0.020 iso= -0.013 J[11,19](SD/FC) -0.049 0.096 -0.047 iso= -0.000 --------------- --------------- --------------- --------------- J[11,19](Total) 3.157 3.334 3.406 iso= 3.299 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1988 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1594 -3.1197 0.0700 -0.7623 -1.8250 -0.1876 -0.6157 0.7015 -2.5434 Paramagnetic contribution to J (Hz): 0.2494 2.9644 -0.1257 0.6319 1.7990 0.2247 0.6074 -0.6682 2.4528 Fermi-contact contribution to J (Hz): -1.7648 0.0000 0.0000 0.0000 -1.7648 0.0000 0.0000 0.0000 -1.7648 Spin-dipolar contribution to J (Hz): 0.0441 0.0219 0.0151 -0.0016 -0.0025 0.0140 0.0099 0.0167 -0.0076 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5282 0.1368 0.1442 0.1368 0.4837 0.1186 0.1442 0.1186 0.0446 Total spin-spin coupling tensor J (Hz): -2.1589 0.0034 0.1036 0.0048 -1.3095 0.1698 0.1459 0.1686 -1.8185 Diagonalized JT*J matrix: J[11,23](DSO) -1.907 -2.144 -0.477 iso= -1.509 J[11,23](PSO) 1.883 2.068 0.550 iso= 1.500 J[11,23](FC) -1.765 -1.765 -1.765 iso= -1.765 J[11,23](SD) 0.007 -0.004 0.031 iso= 0.011 J[11,23](SD/FC) 0.525 0.017 -0.542 iso= 0.000 --------------- --------------- --------------- --------------- J[11,23](Total) -1.257 -1.828 -2.203 iso= -1.762 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0891 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.6771 0.6699 2.1618 -0.2165 -4.7431 1.0694 0.6333 2.3318 2.1433 Paramagnetic contribution to J (Hz): 4.4178 -0.5586 -1.9341 0.3168 4.5595 -0.7204 -0.3563 -1.9939 -1.7351 Fermi-contact contribution to J (Hz): 12.3404 0.0000 0.0000 0.0000 12.3404 0.0000 0.0000 0.0000 12.3404 Spin-dipolar contribution to J (Hz): 0.0296 -0.0134 -0.0432 -0.0356 0.0123 -0.0256 -0.0109 -0.0401 -0.0232 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1146 -0.3655 -0.3424 -0.3655 -0.3018 -0.4271 -0.3424 -0.4271 0.4165 Total spin-spin coupling tensor J (Hz): 11.9961 -0.2677 -0.1579 -0.3008 11.8673 -0.1037 -0.0763 -0.1293 13.1419 Diagonalized JT*J matrix: J[12,13](DSO) -3.952 -4.922 1.597 iso= -2.426 J[12,13](PSO) 3.939 4.588 -1.285 iso= 2.414 J[12,13](FC) 12.340 12.340 12.340 iso= 12.340 J[12,13](SD) -0.014 0.047 -0.014 iso= 0.006 J[12,13](SD/FC) -0.690 0.169 0.521 iso= 0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 11.623 12.223 13.160 iso= 12.335 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4492 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.1071 3.0450 6.3235 0.3322 -0.5725 2.0506 0.0139 -0.1393 -0.0550 Paramagnetic contribution to J (Hz): -0.8759 -2.5433 -5.8189 0.0763 0.4521 -1.6753 0.4081 0.4794 -0.0157 Fermi-contact contribution to J (Hz): 5.9130 0.0000 0.0000 0.0000 5.9130 0.0000 0.0000 0.0000 5.9130 Spin-dipolar contribution to J (Hz): 0.1616 0.0261 0.0275 0.1198 0.0746 0.0243 -0.0735 0.1102 0.1661 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1725 0.0807 0.3638 0.0807 -0.1964 0.0300 0.3638 0.0300 0.0241 Total spin-spin coupling tensor J (Hz): 6.4782 0.6084 0.8958 0.6090 5.6709 0.4296 0.7123 0.4803 6.0324 Diagonalized JT*J matrix: J[12,14](DSO) -1.345 -2.632 4.457 iso= 0.160 J[12,14](PSO) 0.913 2.223 -3.576 iso= -0.147 J[12,14](FC) 5.913 5.913 5.913 iso= 5.913 J[12,14](SD) 0.015 0.185 0.203 iso= 0.134 J[12,14](SD/FC) -0.155 -0.268 0.423 iso= 0.000 --------------- --------------- --------------- --------------- J[12,14](Total) 5.340 5.421 7.420 iso= 6.060 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6936 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.0647 -0.2740 -0.0295 -0.5370 3.5569 3.3331 0.1679 -2.6348 -0.1953 Paramagnetic contribution to J (Hz): -1.3800 0.2561 0.0197 0.4932 -2.9799 -3.1594 -0.1786 2.7058 -0.0991 Fermi-contact contribution to J (Hz): -0.3320 0.0000 0.0000 0.0000 -0.3320 0.0000 0.0000 0.0000 -0.3320 Spin-dipolar contribution to J (Hz): -0.0113 -0.0016 -0.0117 -0.0094 0.0644 -0.0508 -0.0124 0.0582 0.0389 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1440 -0.0859 -0.0002 -0.0859 0.4800 0.1360 -0.0002 0.1360 -0.3361 Total spin-spin coupling tensor J (Hz): -0.8027 -0.1054 -0.0218 -0.1391 0.7895 0.2589 -0.0233 0.2652 -0.9235 Diagonalized JT*J matrix: J[12,15](DSO) 1.365 3.253 -0.191 iso= 1.475 J[12,15](PSO) -1.476 -2.864 -0.119 iso= -1.486 J[12,15](FC) -0.332 -0.332 -0.332 iso= -0.332 J[12,15](SD) 0.002 0.052 0.038 iso= 0.031 J[12,15](SD/FC) -0.054 0.411 -0.357 iso= -0.000 --------------- --------------- --------------- --------------- J[12,15](Total) -0.495 0.519 -0.961 iso= -0.312 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8826 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9040 0.6898 0.8175 -0.0745 -1.0373 1.4834 0.1965 1.5441 -0.1831 Paramagnetic contribution to J (Hz): 1.8438 -0.6502 -0.7913 0.1134 1.0895 -1.4131 -0.1567 -1.4339 0.1925 Fermi-contact contribution to J (Hz): 0.0478 0.0000 0.0000 0.0000 0.0478 0.0000 0.0000 0.0000 0.0478 Spin-dipolar contribution to J (Hz): 0.0066 0.0019 -0.0001 -0.0026 0.0013 -0.0096 0.0080 0.0096 0.0039 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0216 -0.0446 0.0005 -0.0446 -0.1286 -0.0113 0.0005 -0.0113 0.1070 Total spin-spin coupling tensor J (Hz): 0.0159 -0.0031 0.0266 -0.0082 -0.0273 0.0494 0.0482 0.1085 0.1680 Diagonalized JT*J matrix: J[12,16](DSO) -1.994 -2.168 1.037 iso= -1.041 J[12,16](PSO) 1.921 2.129 -0.924 iso= 1.042 J[12,16](FC) 0.048 0.048 0.048 iso= 0.048 J[12,16](SD) 0.006 0.001 0.005 iso= 0.004 J[12,16](SD/FC) 0.034 -0.059 0.025 iso= 0.000 --------------- --------------- --------------- --------------- J[12,16](Total) 0.014 -0.048 0.191 iso= 0.052 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8644 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1736 0.2994 0.4304 -0.0481 0.9200 1.2289 -0.1901 -1.1175 -0.5063 Paramagnetic contribution to J (Hz): 0.1299 -0.2578 -0.4276 0.0853 -0.8297 -1.2377 0.1929 1.1172 0.4354 Fermi-contact contribution to J (Hz): 0.0187 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 0.0000 0.0187 Spin-dipolar contribution to J (Hz): 0.0021 0.0042 -0.0002 0.0016 0.0039 0.0105 -0.0065 -0.0078 0.0130 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0269 -0.0027 0.0117 -0.0027 0.0397 0.0176 0.0117 0.0176 -0.0128 Total spin-spin coupling tensor J (Hz): -0.0499 0.0432 0.0144 0.0361 0.1526 0.0194 0.0080 0.0094 -0.0520 Diagonalized JT*J matrix: J[12,17](DSO) -0.268 -0.420 0.927 iso= 0.080 J[12,17](PSO) 0.207 0.361 -0.832 iso= -0.088 J[12,17](FC) 0.019 0.019 0.019 iso= 0.019 J[12,17](SD) 0.005 0.009 0.005 iso= 0.006 J[12,17](SD/FC) -0.010 -0.032 0.041 iso= -0.000 --------------- --------------- --------------- --------------- J[12,17](Total) -0.047 -0.063 0.160 iso= 0.017 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4063 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5848 -0.3977 -0.6755 -0.5396 -1.8537 1.6657 -0.9439 1.8859 0.2419 Paramagnetic contribution to J (Hz): 2.4993 0.3283 0.6186 0.4791 1.8807 -1.5374 0.8753 -1.7458 -0.2082 Fermi-contact contribution to J (Hz): 5.8576 0.0000 0.0000 0.0000 5.8576 0.0000 0.0000 0.0000 5.8576 Spin-dipolar contribution to J (Hz): -0.0212 -0.0033 0.0120 -0.0120 -0.0088 -0.0155 0.0078 -0.0204 -0.0085 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0125 -0.0192 0.0657 -0.0192 -0.0373 -0.1522 0.0657 -0.1522 0.0248 Total spin-spin coupling tensor J (Hz): 5.7635 -0.0919 0.0208 -0.0917 5.8385 -0.0394 0.0049 -0.0324 5.9076 Diagonalized JT*J matrix: J[12,19](DSO) -2.750 1.078 -2.525 iso= -1.399 J[12,19](PSO) 2.643 -0.892 2.421 iso= 1.391 J[12,19](FC) 5.858 5.858 5.858 iso= 5.858 J[12,19](SD) -0.024 -0.027 0.013 iso= -0.013 J[12,19](SD/FC) -0.024 -0.150 0.174 iso= -0.000 --------------- --------------- --------------- --------------- J[12,19](Total) 5.701 5.867 5.941 iso= 5.837 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5163 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2044 -0.8904 -0.9592 -0.6337 0.6350 1.3689 0.6136 -1.0877 -0.6797 Paramagnetic contribution to J (Hz): -0.2221 0.8025 0.9486 0.5453 -0.5685 -1.3542 -0.6283 1.1025 0.6044 Fermi-contact contribution to J (Hz): -0.1156 0.0000 0.0000 0.0000 -0.1156 0.0000 0.0000 0.0000 -0.1156 Spin-dipolar contribution to J (Hz): -0.0035 -0.0029 0.0003 -0.0067 0.0024 0.0054 0.0029 0.0014 0.0068 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0801 -0.0208 -0.0349 -0.0208 -0.0567 0.0874 -0.0349 0.0874 -0.0233 Total spin-spin coupling tensor J (Hz): -0.0567 -0.1116 -0.0451 -0.1159 -0.1034 0.1075 -0.0467 0.1035 -0.2075 Diagonalized JT*J matrix: J[12,20](DSO) 1.095 -0.490 -0.445 iso= 0.053 J[12,20](PSO) -0.993 0.415 0.393 iso= -0.062 J[12,20](FC) -0.116 -0.116 -0.116 iso= -0.116 J[12,20](SD) 0.005 -0.001 0.001 iso= 0.002 J[12,20](SD/FC) 0.083 0.026 -0.109 iso= 0.000 --------------- --------------- --------------- --------------- J[12,20](Total) 0.074 -0.166 -0.276 iso= -0.123 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0994 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3740 -1.4288 -3.0607 -0.4902 -2.6444 0.7232 -0.7296 0.3423 -1.4332 Paramagnetic contribution to J (Hz): 0.4291 1.3037 2.9411 0.4429 2.5785 -0.6814 0.6477 -0.2678 1.3867 Fermi-contact contribution to J (Hz): -3.2801 0.0000 0.0000 0.0000 -3.2801 0.0000 0.0000 0.0000 -3.2801 Spin-dipolar contribution to J (Hz): 0.0318 -0.0064 -0.0287 0.0251 0.0524 0.0171 -0.0209 -0.0141 -0.0049 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.7792 0.1486 0.2487 0.1486 0.8965 0.3104 0.2487 0.3104 -0.1171 Total spin-spin coupling tensor J (Hz): -3.9725 0.0171 0.1004 0.1264 -2.3972 0.3692 0.1458 0.3709 -3.4486 Diagonalized JT*J matrix: J[12,23](DSO) -2.373 -2.430 0.351 iso= -1.484 J[12,23](PSO) 2.331 2.324 -0.261 iso= 1.465 J[12,23](FC) -3.280 -3.280 -3.280 iso= -3.280 J[12,23](SD) 0.048 -0.010 0.041 iso= 0.026 J[12,23](SD/FC) 1.000 -0.149 -0.851 iso= 0.000 --------------- --------------- --------------- --------------- J[12,23](Total) -2.274 -3.545 -4.000 iso= -3.273 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7809 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.3527 1.8341 -12.7310 0.1475 -5.4807 -0.3311 -1.9158 -1.2895 4.0444 Paramagnetic contribution to J (Hz): 3.7648 -1.6939 10.8562 -0.0931 4.1754 0.0048 0.8041 0.9446 -2.2537 Fermi-contact contribution to J (Hz): -13.3835 0.0000 0.0000 0.0000 -13.3835 0.0000 0.0000 0.0000 -13.3835 Spin-dipolar contribution to J (Hz): 0.8127 -0.0203 -0.3841 -0.1344 -0.2538 -0.1222 0.5657 -0.1628 0.7041 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.4530 0.5409 -0.6511 0.5409 4.0564 0.8655 -0.6511 0.8655 -1.6023 Total spin-spin coupling tensor J (Hz): -14.6116 0.6609 -2.9099 0.4609 -10.8861 0.4170 -1.1970 0.3577 -12.4909 Diagonalized JT*J matrix: J[13,14](DSO) -5.514 8.630 -7.905 iso= -1.596 J[13,14](PSO) 4.170 -5.859 7.376 iso= 1.896 J[13,14](FC) -13.383 -13.383 -13.383 iso= -13.383 J[13,14](SD) -0.278 0.660 0.881 iso= 0.421 J[13,14](SD/FC) 4.215 -1.296 -2.918 iso= 0.000 --------------- --------------- --------------- --------------- J[13,14](Total) -10.791 -11.248 -15.949 iso= -12.663 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0801 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.4129 -0.6852 1.4430 -0.9728 -3.7644 -3.1682 2.0434 -3.5046 1.1898 Paramagnetic contribution to J (Hz): 4.1756 0.5106 -1.2289 0.7917 3.7776 2.7388 -1.8310 3.0329 -0.9816 Fermi-contact contribution to J (Hz): 12.8480 0.0000 0.0000 0.0000 12.8480 0.0000 0.0000 0.0000 12.8480 Spin-dipolar contribution to J (Hz): 0.0398 0.0231 -0.0163 0.0412 0.0131 0.0432 -0.0140 0.0478 0.0282 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1062 0.4807 -0.1382 0.4807 -0.7354 0.2423 -0.1382 0.2423 0.6287 Total spin-spin coupling tensor J (Hz): 12.7568 0.3292 0.0596 0.3407 12.1389 -0.1439 0.0603 -0.1815 13.7132 Diagonalized JT*J matrix: J[13,15](DSO) -3.962 -4.909 1.883 iso= -2.329 J[13,15](PSO) 3.967 4.581 -1.577 iso= 2.324 J[13,15](FC) 12.848 12.848 12.848 iso= 12.848 J[13,15](SD) 0.004 0.059 0.018 iso= 0.027 J[13,15](SD/FC) -0.882 0.323 0.559 iso= -0.000 --------------- --------------- --------------- --------------- J[13,15](Total) 11.975 12.903 13.731 iso= 12.870 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6680 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.9370 1.2428 -0.8151 -0.4543 3.4115 -2.4636 -0.1656 3.1364 -0.1179 Paramagnetic contribution to J (Hz): -1.2323 -1.1004 0.8144 0.5796 -2.7972 2.5518 0.1745 -3.0091 -0.2003 Fermi-contact contribution to J (Hz): -0.2517 0.0000 0.0000 0.0000 -0.2517 0.0000 0.0000 0.0000 -0.2517 Spin-dipolar contribution to J (Hz): -0.0164 -0.0268 0.0113 0.0580 0.0943 0.0738 -0.0048 -0.0719 0.0522 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0428 0.0918 -0.0702 0.0918 0.3378 0.0982 -0.0702 0.0982 -0.2949 Total spin-spin coupling tensor J (Hz): -0.6062 0.2074 -0.0596 0.2751 0.7947 0.2602 -0.0661 0.1536 -0.8127 Diagonalized JT*J matrix: J[13,16](DSO) 1.110 1.998 1.122 iso= 1.410 J[13,16](PSO) -1.416 -1.768 -1.046 iso= -1.410 J[13,16](FC) -0.252 -0.252 -0.252 iso= -0.252 J[13,16](SD) -0.011 0.079 0.062 iso= 0.043 J[13,16](SD/FC) -0.036 0.049 -0.014 iso= 0.000 --------------- --------------- --------------- --------------- J[13,16](Total) -0.604 0.106 -0.127 iso= -0.208 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5955 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1033 0.2489 -0.3653 -0.3905 -0.7430 -1.6856 0.0861 -1.7970 -0.3025 Paramagnetic contribution to J (Hz): 2.0224 -0.2262 0.3483 0.4101 0.8174 1.5748 -0.0961 1.6974 0.3119 Fermi-contact contribution to J (Hz): 0.0900 0.0000 0.0000 0.0000 0.0900 0.0000 0.0000 0.0000 0.0900 Spin-dipolar contribution to J (Hz): 0.0011 0.0121 0.0085 -0.0217 -0.0363 -0.0206 0.0123 0.0311 0.0044 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0224 -0.0802 0.0013 -0.0802 -0.1482 -0.0287 0.0013 -0.0287 0.1258 Total spin-spin coupling tensor J (Hz): 0.0325 -0.0454 -0.0073 -0.0824 -0.0201 -0.1600 0.0036 -0.0973 0.2296 Diagonalized JT*J matrix: J[13,17](DSO) -1.954 -1.587 0.391 iso= -1.050 J[13,17](PSO) 1.884 1.605 -0.338 iso= 1.051 J[13,17](FC) 0.090 0.090 0.090 iso= 0.090 J[13,17](SD) -0.010 -0.024 0.003 iso= -0.010 J[13,17](SD/FC) 0.035 -0.162 0.127 iso= -0.000 --------------- --------------- --------------- --------------- J[13,17](Total) 0.046 -0.078 0.274 iso= 0.081 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7571 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3999 1.1623 -0.7813 -0.0978 0.4493 -1.5883 0.0714 0.1512 -1.2827 Paramagnetic contribution to J (Hz): 1.3449 -1.1164 0.7611 0.1564 -0.3401 1.5480 -0.0765 -0.1804 1.2410 Fermi-contact contribution to J (Hz): 0.0585 0.0000 0.0000 0.0000 0.0585 0.0000 0.0000 0.0000 0.0585 Spin-dipolar contribution to J (Hz): -0.0141 -0.0062 -0.0135 0.0005 -0.0240 0.0436 -0.0070 0.0044 -0.0226 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0275 0.0056 -0.0142 0.0056 -0.0244 0.0088 -0.0142 0.0088 -0.0032 Total spin-spin coupling tensor J (Hz): 0.0168 0.0452 -0.0479 0.0646 0.1193 0.0121 -0.0264 -0.0160 -0.0091 Diagonalized JT*J matrix: J[13,18](DSO) -1.427 -1.311 0.505 iso= -0.744 J[13,18](PSO) 1.365 1.269 -0.388 iso= 0.749 J[13,18](FC) 0.058 0.058 0.058 iso= 0.058 J[13,18](SD) -0.006 -0.029 -0.025 iso= -0.020 J[13,18](SD/FC) 0.017 -0.009 -0.008 iso= -0.000 --------------- --------------- --------------- --------------- J[13,18](Total) 0.006 -0.022 0.143 iso= 0.042 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6757 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.4640 -1.3627 1.7957 -1.4596 2.3471 -1.5606 -2.8774 2.4243 -0.0300 Paramagnetic contribution to J (Hz): -2.2508 0.9206 -1.8597 1.0065 -2.2781 1.6135 2.7297 -2.3028 -0.2594 Fermi-contact contribution to J (Hz): -0.3059 0.0000 0.0000 0.0000 -0.3059 0.0000 0.0000 0.0000 -0.3059 Spin-dipolar contribution to J (Hz): 0.0363 -0.0373 -0.0471 -0.0493 0.0282 0.0545 0.0474 -0.0299 0.0353 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1848 -0.3248 -0.0925 -0.3248 0.1875 0.0788 -0.0925 0.0788 -0.3720 Total spin-spin coupling tensor J (Hz): 0.1284 -0.8043 -0.2035 -0.8271 -0.0212 0.1862 -0.1927 0.1703 -0.9320 Diagonalized JT*J matrix: J[13,19](DSO) 1.025 3.773 -0.017 iso= 1.594 J[13,19](PSO) -1.335 -3.183 -0.270 iso= -1.596 J[13,19](FC) -0.306 -0.306 -0.306 iso= -0.306 J[13,19](SD) -0.011 0.075 0.035 iso= 0.033 J[13,19](SD/FC) -0.128 0.498 -0.370 iso= 0.000 --------------- --------------- --------------- --------------- J[13,19](Total) -0.755 0.857 -0.927 iso= -0.275 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7779 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0778 -0.9745 1.3478 -0.8591 -1.4418 -1.1635 1.3345 -1.2358 -0.7977 Paramagnetic contribution to J (Hz): 1.1016 0.8812 -1.2873 0.7649 1.4505 1.1125 -1.2608 1.1684 0.7740 Fermi-contact contribution to J (Hz): 0.1720 0.0000 0.0000 0.0000 0.1720 0.0000 0.0000 0.0000 0.1720 Spin-dipolar contribution to J (Hz): 0.0025 0.0015 -0.0093 -0.0008 0.0065 0.0011 0.0043 -0.0058 0.0086 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0713 0.1219 0.0373 0.1219 -0.0049 -0.0285 0.0373 -0.0285 0.0763 Total spin-spin coupling tensor J (Hz): 0.1270 0.0301 0.0884 0.0269 0.1823 -0.0784 0.1154 -0.1016 0.2332 Diagonalized JT*J matrix: J[13,20](DSO) -2.200 -2.192 1.074 iso= -1.106 J[13,20](PSO) 2.175 2.115 -0.963 iso= 1.109 J[13,20](FC) 0.172 0.172 0.172 iso= 0.172 J[13,20](SD) 0.006 0.004 0.007 iso= 0.006 J[13,20](SD/FC) -0.124 0.088 0.036 iso= -0.000 --------------- --------------- --------------- --------------- J[13,20](Total) 0.030 0.188 0.325 iso= 0.181 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0805 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2660 -0.7750 2.3800 0.0019 -2.3313 -0.1363 -0.3913 -0.0242 -2.0138 Paramagnetic contribution to J (Hz): -1.1242 0.7481 -2.3274 -0.0375 2.1935 0.1288 0.3955 0.0123 1.9053 Fermi-contact contribution to J (Hz): 0.1276 0.0000 0.0000 0.0000 0.1276 0.0000 0.0000 0.0000 0.1276 Spin-dipolar contribution to J (Hz): -0.0349 -0.0423 -0.0038 0.0328 -0.0169 -0.0054 0.0025 -0.0236 -0.0047 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1180 0.0494 -0.0270 0.0494 0.0609 0.0199 -0.0270 0.0199 0.0569 Total spin-spin coupling tensor J (Hz): 0.1165 -0.0198 0.0217 0.0466 0.0339 0.0069 -0.0204 -0.0156 0.0713 Diagonalized JT*J matrix: J[13,23](DSO) -2.349 -2.226 1.496 iso= -1.026 J[13,23](PSO) 2.208 2.116 -1.349 iso= 0.992 J[13,23](FC) 0.128 0.128 0.128 iso= 0.128 J[13,23](SD) -0.024 0.002 -0.034 iso= -0.019 J[13,23](SD/FC) 0.072 0.054 -0.126 iso= -0.000 --------------- --------------- --------------- --------------- J[13,23](Total) 0.035 0.072 0.115 iso= 0.074 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5399 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.6298 -1.3668 -0.1185 -3.7765 -0.5754 0.2476 5.3910 -3.0707 -1.0546 Paramagnetic contribution to J (Hz): -1.4342 0.8660 0.4129 3.2262 0.6318 -0.4891 -5.0646 2.7642 0.8203 Fermi-contact contribution to J (Hz): 2.9215 0.0000 0.0000 0.0000 2.9215 0.0000 0.0000 0.0000 2.9215 Spin-dipolar contribution to J (Hz): 0.0671 -0.0825 -0.0782 -0.0678 0.0721 -0.0864 0.0499 -0.0172 0.0769 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3013 0.0578 0.2512 0.0578 -0.3038 0.0156 0.2512 0.0156 0.0022 Total spin-spin coupling tensor J (Hz): 3.4855 -0.5254 0.4674 -0.5603 2.7461 -0.3123 0.6274 -0.3082 2.7663 Diagonalized JT*J matrix: J[14,15](DSO) -2.155 -2.637 4.792 iso= -0.000 J[14,15](PSO) 1.801 2.249 -4.033 iso= 0.006 J[14,15](FC) 2.921 2.921 2.921 iso= 2.921 J[14,15](SD) 0.009 0.077 0.130 iso= 0.072 J[14,15](SD/FC) -0.132 -0.133 0.265 iso= -0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 2.445 2.478 4.075 iso= 2.999 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0788 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4025 0.5520 0.2305 -2.4835 0.2194 1.2169 -2.3190 3.0954 0.9170 Paramagnetic contribution to J (Hz): 1.1637 -0.6402 -0.2745 2.3796 0.0310 -0.9297 2.2586 -2.7834 -0.9351 Fermi-contact contribution to J (Hz): -0.1671 0.0000 0.0000 0.0000 -0.1671 0.0000 0.0000 0.0000 -0.1671 Spin-dipolar contribution to J (Hz): -0.0103 -0.0221 0.0217 -0.0129 -0.0017 -0.0153 0.0089 0.0523 0.0324 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0369 -0.0083 -0.1056 -0.0083 -0.2563 -0.0110 -0.1056 -0.0110 0.2196 Total spin-spin coupling tensor J (Hz): -0.3793 -0.1187 -0.1279 -0.1252 -0.1745 0.2609 -0.1572 0.3533 0.0668 Diagonalized JT*J matrix: J[14,16](DSO) 1.442 0.133 -1.842 iso= -0.089 J[14,16](PSO) -1.397 0.022 1.635 iso= 0.087 J[14,16](FC) -0.167 -0.167 -0.167 iso= -0.167 J[14,16](SD) 0.033 0.009 -0.022 iso= 0.007 J[14,16](SD/FC) 0.227 -0.189 -0.038 iso= 0.000 --------------- --------------- --------------- --------------- J[14,16](Total) 0.139 -0.191 -0.435 iso= -0.162 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7716 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6007 -0.0166 0.0933 -1.8196 0.9835 0.2956 1.0312 -2.1539 -0.2232 Paramagnetic contribution to J (Hz): 0.4780 -0.0022 -0.0453 1.7770 -0.7937 -0.4188 -1.0133 2.0404 0.1382 Fermi-contact contribution to J (Hz): 0.1172 0.0000 0.0000 0.0000 0.1172 0.0000 0.0000 0.0000 0.1172 Spin-dipolar contribution to J (Hz): 0.0130 0.0149 -0.0291 0.0017 0.0256 0.0290 -0.0225 -0.0349 -0.0195 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0153 -0.1101 0.0353 -0.1101 -0.0076 -0.0301 0.0353 -0.0301 -0.0080 Total spin-spin coupling tensor J (Hz): 0.0228 -0.1139 0.0541 -0.1510 0.3250 -0.1243 0.0306 -0.1786 0.0047 Diagonalized JT*J matrix: J[14,17](DSO) -1.010 -0.684 1.853 iso= 0.053 J[14,17](PSO) 0.883 0.577 -1.638 iso= -0.059 J[14,17](FC) 0.117 0.117 0.117 iso= 0.117 J[14,17](SD) 0.027 -0.020 0.012 iso= 0.006 J[14,17](SD/FC) -0.041 -0.045 0.086 iso= -0.000 --------------- --------------- --------------- --------------- J[14,17](Total) -0.024 -0.054 0.431 iso= 0.117 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2964 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5666 1.2295 0.1824 -1.4026 1.0145 0.4944 -0.0214 0.4467 -0.9751 Paramagnetic contribution to J (Hz): 1.4873 -1.1800 -0.1584 1.4160 -0.8621 -0.5043 0.0326 -0.4265 0.8942 Fermi-contact contribution to J (Hz): 0.2134 0.0000 0.0000 0.0000 0.2134 0.0000 0.0000 0.0000 0.2134 Spin-dipolar contribution to J (Hz): -0.0096 -0.0149 -0.0224 -0.0011 0.0208 -0.0231 -0.0100 -0.0254 0.0509 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0145 0.0002 -0.0019 0.0002 -0.0254 0.0846 -0.0019 0.0846 0.0107 Total spin-spin coupling tensor J (Hz): 0.1389 0.0348 -0.0003 0.0125 0.3612 0.0516 -0.0007 0.0794 0.1940 Diagonalized JT*J matrix: J[14,18](DSO) -1.481 -1.131 1.084 iso= -0.509 J[14,18](PSO) 1.403 1.063 -0.946 iso= 0.506 J[14,18](FC) 0.213 0.213 0.213 iso= 0.213 J[14,18](SD) -0.010 0.064 0.008 iso= 0.021 J[14,18](SD/FC) 0.009 -0.036 0.026 iso= -0.000 --------------- --------------- --------------- --------------- J[14,18](Total) 0.135 0.173 0.386 iso= 0.231 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8523 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2929 -0.7304 -0.7732 -1.5806 -2.2757 0.4937 -3.3325 1.3064 -1.0520 Paramagnetic contribution to J (Hz): 0.3921 0.5771 0.5928 1.4386 2.2019 -0.4079 3.1848 -1.2180 1.0011 Fermi-contact contribution to J (Hz): -0.5504 0.0000 0.0000 0.0000 -0.5504 0.0000 0.0000 0.0000 -0.5504 Spin-dipolar contribution to J (Hz): 0.0034 0.0319 0.0116 0.0025 -0.0014 0.0054 0.0052 0.0058 -0.0056 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0046 0.1309 0.0792 0.1309 0.0751 -0.0829 0.0792 -0.0829 -0.0704 Total spin-spin coupling tensor J (Hz): -0.4524 0.0095 -0.0896 -0.0085 -0.5505 0.0083 -0.0634 0.0114 -0.6774 Diagonalized JT*J matrix: J[14,19](DSO) 0.840 -2.285 -2.176 iso= -1.207 J[14,19](PSO) -0.654 2.207 2.042 iso= 1.198 J[14,19](FC) -0.550 -0.550 -0.550 iso= -0.550 J[14,19](SD) -0.003 0.001 -0.002 iso= -0.001 J[14,19](SD/FC) -0.061 0.078 -0.016 iso= 0.000 --------------- --------------- --------------- --------------- J[14,19](Total) -0.429 -0.550 -0.702 iso= -0.560 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9267 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2874 -0.7979 -0.2774 -1.3595 -1.2292 0.2027 1.4273 -0.7926 -1.5520 Paramagnetic contribution to J (Hz): -0.2179 0.7142 0.3131 1.2674 1.2221 -0.2238 -1.4090 0.7837 1.4946 Fermi-contact contribution to J (Hz): 0.0034 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 0.0000 0.0034 Spin-dipolar contribution to J (Hz): 0.0039 0.0005 -0.0069 -0.0109 0.0076 0.0023 0.0031 0.0020 0.0068 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0228 0.0732 -0.0026 0.0732 -0.0226 0.0208 -0.0026 0.0208 -0.0002 Total spin-spin coupling tensor J (Hz): 0.0996 -0.0101 0.0262 -0.0298 -0.0186 0.0019 0.0188 0.0139 -0.0473 Diagonalized JT*J matrix: J[14,20](DSO) -1.405 -1.599 0.511 iso= -0.831 J[14,20](PSO) 1.387 1.541 -0.430 iso= 0.833 J[14,20](FC) 0.003 0.003 0.003 iso= 0.003 J[14,20](SD) 0.009 0.005 0.004 iso= 0.006 J[14,20](SD/FC) -0.011 -0.005 0.016 iso= 0.000 --------------- --------------- --------------- --------------- J[14,20](Total) -0.016 -0.054 0.104 iso= 0.011 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1081 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.0793 0.2048 2.8842 0.1857 -4.9107 2.0389 2.2240 1.5593 1.7226 Paramagnetic contribution to J (Hz): 3.9274 -0.0774 -2.6495 -0.0799 4.7050 -1.8231 -1.8989 -1.2347 -1.5552 Fermi-contact contribution to J (Hz): 10.7916 0.0000 0.0000 0.0000 10.7916 0.0000 0.0000 0.0000 10.7916 Spin-dipolar contribution to J (Hz): -0.0022 -0.0621 -0.0523 -0.0616 -0.0303 -0.0335 -0.0387 -0.0263 -0.0578 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0690 -0.5441 -0.2751 -0.5441 -0.2758 -0.4021 -0.2751 -0.4021 0.3448 Total spin-spin coupling tensor J (Hz): 10.5684 -0.4788 -0.0928 -0.4998 10.2797 -0.2197 0.0113 -0.1039 11.2459 Diagonalized JT*J matrix: J[15,16](DSO) -3.709 -4.708 1.150 iso= -2.422 J[15,16](PSO) 3.721 4.417 -1.061 iso= 2.359 J[15,16](FC) 10.792 10.792 10.792 iso= 10.792 J[15,16](SD) -0.090 0.050 -0.050 iso= -0.030 J[15,16](SD/FC) -0.816 0.371 0.445 iso= -0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 9.896 10.922 11.275 iso= 10.698 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4468 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.3525 0.3748 1.4652 1.2562 3.2675 2.5809 -1.9246 -2.4586 0.2465 Paramagnetic contribution to J (Hz): -2.3855 0.1810 -1.5740 -0.7096 -2.8048 -2.6952 1.8159 2.3455 -0.7730 Fermi-contact contribution to J (Hz): -0.4945 0.0000 0.0000 0.0000 -0.4945 0.0000 0.0000 0.0000 -0.4945 Spin-dipolar contribution to J (Hz): 0.0343 0.0748 -0.0264 0.0544 0.0928 -0.0777 0.0514 0.0372 0.1074 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0907 0.3735 -0.1451 0.3735 0.4656 -0.0827 -0.1451 -0.0827 -0.5564 Total spin-spin coupling tensor J (Hz): -0.4026 1.0041 -0.2803 0.9744 0.5268 -0.2746 -0.2024 -0.1586 -1.4700 Diagonalized JT*J matrix: J[15,17](DSO) 1.907 3.699 0.261 iso= 1.955 J[15,17](PSO) -2.291 -2.917 -0.756 iso= -1.988 J[15,17](FC) -0.494 -0.494 -0.494 iso= -0.494 J[15,17](SD) -0.011 0.133 0.113 iso= 0.078 J[15,17](SD/FC) -0.126 0.660 -0.534 iso= -0.000 --------------- --------------- --------------- --------------- J[15,17](Total) -1.015 1.080 -1.411 iso= -0.449 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7399 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3333 1.3362 1.9443 1.5347 -0.8539 2.5362 0.5977 0.7100 -1.9090 Paramagnetic contribution to J (Hz): 1.3022 -1.1815 -1.9070 -1.3765 0.9194 -2.4629 -0.6003 -0.6821 1.6666 Fermi-contact contribution to J (Hz): -0.0211 0.0000 0.0000 0.0000 -0.0211 0.0000 0.0000 0.0000 -0.0211 Spin-dipolar contribution to J (Hz): 0.0057 0.0129 -0.0509 -0.0143 0.0083 -0.0728 0.0331 0.0471 0.0164 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1191 -0.2867 -0.1167 -0.2867 -0.0647 -0.0659 -0.1167 -0.0659 -0.0545 Total spin-spin coupling tensor J (Hz): 0.0726 -0.1191 -0.1304 -0.1429 -0.0120 -0.0654 -0.0862 0.0092 -0.3017 Diagonalized JT*J matrix: J[15,18](DSO) -0.752 -2.547 -0.797 iso= -1.365 J[15,18](PSO) 0.883 2.404 0.601 iso= 1.296 J[15,18](FC) -0.021 -0.021 -0.021 iso= -0.021 J[15,18](SD) 0.014 0.008 0.008 iso= 0.010 J[15,18](SD/FC) -0.204 0.335 -0.131 iso= -0.000 --------------- --------------- --------------- --------------- J[15,18](Total) -0.079 0.178 -0.340 iso= -0.080 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0765 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.7441 0.1692 -2.1296 -0.1885 -4.8825 0.5093 -2.1655 -0.3780 3.0729 Paramagnetic contribution to J (Hz): 4.6030 -0.1827 1.7574 0.1716 4.5585 -0.4898 1.8051 0.4051 -2.6155 Fermi-contact contribution to J (Hz): 9.6142 0.0000 0.0000 0.0000 9.6142 0.0000 0.0000 0.0000 9.6142 Spin-dipolar contribution to J (Hz): 0.0293 0.0097 0.0507 -0.0034 0.0618 -0.0162 0.0571 0.0147 0.0179 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6329 0.0303 0.6761 0.0303 0.2118 -0.0027 0.6761 -0.0027 0.4209 Total spin-spin coupling tensor J (Hz): 8.8694 0.0265 0.3547 0.0100 9.5637 0.0005 0.3727 0.0390 10.5104 Diagonalized JT*J matrix: J[15,19](DSO) -3.537 -4.879 1.862 iso= -2.185 J[15,19](PSO) 3.570 4.554 -1.579 iso= 2.182 J[15,19](FC) 9.614 9.614 9.614 iso= 9.614 J[15,19](SD) 0.007 0.062 0.040 iso= 0.036 J[15,19](SD/FC) -0.863 0.212 0.650 iso= -0.000 --------------- --------------- --------------- --------------- J[15,19](Total) 8.792 9.563 10.588 iso= 9.648 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5469 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.6324 -0.7006 -3.0228 -0.9720 1.8541 1.6806 2.4875 -1.0925 0.2454 Paramagnetic contribution to J (Hz): -3.1106 0.2743 2.9535 0.5412 -1.9802 -1.6275 -2.5082 1.1045 -0.5899 Fermi-contact contribution to J (Hz): -0.2828 0.0000 0.0000 0.0000 -0.2828 0.0000 0.0000 0.0000 -0.2828 Spin-dipolar contribution to J (Hz): 0.0840 -0.0736 0.0927 -0.0213 0.0002 -0.0454 -0.0801 0.0684 0.0462 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4451 -0.2049 0.0170 -0.2049 -0.0010 0.0357 0.0170 0.0357 -0.4440 Total spin-spin coupling tensor J (Hz): 0.7680 -0.7048 0.0404 -0.6570 -0.4097 0.0434 -0.0838 0.1161 -1.0252 Diagonalized JT*J matrix: J[15,20](DSO) 1.546 1.866 2.319 iso= 1.911 J[15,20](PSO) -1.883 -1.799 -1.999 iso= -1.894 J[15,20](FC) -0.283 -0.283 -0.283 iso= -0.283 J[15,20](SD) -0.014 0.062 0.082 iso= 0.043 J[15,20](SD/FC) -0.075 -0.110 0.185 iso= 0.000 --------------- --------------- --------------- --------------- J[15,20](Total) -0.707 -0.264 0.305 iso= -0.222 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4305 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6795 -0.0941 -1.1852 -0.5895 -1.6104 1.5146 -1.2119 0.8711 0.4816 Paramagnetic contribution to J (Hz): 1.6592 0.0267 1.0961 0.5197 1.5902 -1.4209 1.1315 -0.7853 -0.4315 Fermi-contact contribution to J (Hz): 0.0205 0.0000 0.0000 0.0000 0.0205 0.0000 0.0000 0.0000 0.0205 Spin-dipolar contribution to J (Hz): -0.0258 0.0257 -0.0266 -0.0086 -0.0056 -0.0015 0.0282 -0.0311 0.0089 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0655 0.1075 -0.0069 0.1075 -0.0609 0.0158 -0.0069 0.0158 0.1263 Total spin-spin coupling tensor J (Hz): -0.0911 0.0658 -0.1226 0.0291 -0.0663 0.1080 -0.0591 0.0705 0.2059 Diagonalized JT*J matrix: J[15,21](DSO) -1.986 -1.146 0.323 iso= -0.936 J[15,21](PSO) 1.897 1.205 -0.284 iso= 0.939 J[15,21](FC) 0.020 0.020 0.020 iso= 0.020 J[15,21](SD) -0.007 -0.025 0.010 iso= -0.007 J[15,21](SD/FC) 0.044 -0.168 0.124 iso= -0.000 --------------- --------------- --------------- --------------- J[15,21](Total) -0.032 -0.113 0.194 iso= 0.016 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5634 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.4132 -0.6379 -1.4718 -1.2323 -0.3856 1.7437 0.1278 -0.1315 -0.9722 Paramagnetic contribution to J (Hz): 0.4437 0.5251 1.4287 1.1452 0.4040 -1.6900 -0.1602 0.1661 0.9293 Fermi-contact contribution to J (Hz): 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 Spin-dipolar contribution to J (Hz): -0.0081 0.0180 0.0467 0.0025 -0.0143 0.0076 -0.0000 -0.0056 -0.0331 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0088 0.0109 -0.0040 0.0109 0.0115 0.0082 -0.0040 0.0082 -0.0028 Total spin-spin coupling tensor J (Hz): 0.0136 -0.0838 -0.0004 -0.0736 0.0157 0.0694 -0.0364 0.0371 -0.0787 Diagonalized JT*J matrix: J[15,22](DSO) -1.290 0.559 -1.039 iso= -0.590 J[15,22](PSO) 1.221 -0.436 0.992 iso= 0.592 J[15,22](FC) 0.000 0.000 0.000 iso= 0.000 J[15,22](SD) 0.008 -0.022 -0.041 iso= -0.018 J[15,22](SD/FC) 0.009 -0.007 -0.003 iso= -0.000 --------------- --------------- --------------- --------------- J[15,22](Total) -0.052 0.094 -0.091 iso= -0.016 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8086 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.1932 1.5443 -3.3938 0.5246 -2.3844 -1.0550 -0.5979 -0.4658 -1.1235 Paramagnetic contribution to J (Hz): -0.0698 -1.4161 3.2621 -0.4632 2.2719 1.0008 0.4794 0.3899 1.0412 Fermi-contact contribution to J (Hz): -0.4728 0.0000 0.0000 0.0000 -0.4728 0.0000 0.0000 0.0000 -0.4728 Spin-dipolar contribution to J (Hz): -0.0337 -0.0071 0.0085 -0.0286 -0.0476 -0.0221 0.0279 0.0024 -0.0075 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0655 -0.1203 0.0744 -0.1203 0.1663 0.0693 0.0744 0.0693 -0.1006 Total spin-spin coupling tensor J (Hz): -0.4487 0.0008 -0.0488 -0.0876 -0.4667 -0.0069 -0.0161 -0.0041 -0.6632 Diagonalized JT*J matrix: J[15,23](DSO) -1.753 0.175 -1.737 iso= -1.105 J[15,23](PSO) 1.691 -0.066 1.618 iso= 1.081 J[15,23](FC) -0.473 -0.473 -0.473 iso= -0.473 J[15,23](SD) -0.025 -0.060 -0.004 iso= -0.030 J[15,23](SD/FC) 0.148 -0.075 -0.072 iso= 0.000 --------------- --------------- --------------- --------------- J[15,23](Total) -0.412 -0.498 -0.669 iso= -0.526 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1098 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.4526 -0.4000 -0.1956 -0.6040 -5.0850 -2.3575 0.4312 -1.5981 1.6872 Paramagnetic contribution to J (Hz): 5.0589 0.3930 -0.1748 0.5696 4.8870 1.8794 -0.7275 1.2346 -2.1598 Fermi-contact contribution to J (Hz): 17.8229 0.0000 0.0000 0.0000 17.8229 0.0000 0.0000 0.0000 17.8229 Spin-dipolar contribution to J (Hz): 0.1382 0.2451 0.0630 0.2450 0.3086 -0.0061 0.0436 -0.0146 0.2329 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0170 -0.7262 0.4317 -0.7262 -0.7730 0.5234 0.4317 0.5234 0.7560 Total spin-spin coupling tensor J (Hz): 17.5843 -0.4881 0.1242 -0.5156 17.1605 0.0393 0.1790 0.1453 18.3391 Diagonalized JT*J matrix: J[16,17](DSO) -5.247 -5.082 1.479 iso= -2.950 J[16,17](PSO) 5.080 4.778 -2.072 iso= 2.595 J[16,17](FC) 17.823 17.823 17.823 iso= 17.823 J[16,17](SD) 0.475 -0.045 0.249 iso= 0.227 J[16,17](SD/FC) -1.320 0.431 0.890 iso= 0.000 --------------- --------------- --------------- --------------- J[16,17](Total) 16.811 17.905 18.368 iso= 17.695 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4595 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2941 1.5936 -3.9516 0.2647 0.8394 -5.8192 0.1485 -0.0083 -0.7669 Paramagnetic contribution to J (Hz): 0.8635 -1.3925 3.5391 0.0384 -0.7005 5.2237 -0.8847 -1.0541 0.3054 Fermi-contact contribution to J (Hz): 10.6482 0.0000 0.0000 0.0000 10.6482 0.0000 0.0000 0.0000 10.6482 Spin-dipolar contribution to J (Hz): -0.0964 0.1909 -0.2710 0.0305 0.0179 -0.4481 0.2324 0.2754 0.0266 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0949 -0.1141 0.1582 -0.1141 -0.1201 0.2561 0.1582 0.2561 0.0253 Total spin-spin coupling tensor J (Hz): 10.2161 0.2779 -0.5254 0.2195 10.6849 -0.7875 -0.3455 -0.5310 10.2386 Diagonalized JT*J matrix: J[16,18](DSO) -3.513 -1.484 3.776 iso= -0.407 J[16,18](PSO) 2.303 1.003 -2.837 iso= 0.156 J[16,18](FC) 10.648 10.648 10.648 iso= 10.648 J[16,18](SD) -0.029 -0.169 0.146 iso= -0.017 J[16,18](SD/FC) 0.252 0.134 -0.386 iso= 0.000 --------------- --------------- --------------- --------------- J[16,18](Total) 9.661 10.132 11.346 iso= 10.380 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5573 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.6750 0.7964 2.5629 0.5542 1.6789 0.8140 -3.1673 -1.3926 0.1114 Paramagnetic contribution to J (Hz): -3.0896 -0.4376 -2.5843 -0.2091 -1.8767 -0.8233 3.0909 1.3482 -0.4513 Fermi-contact contribution to J (Hz): -0.2778 0.0000 0.0000 0.0000 -0.2778 0.0000 0.0000 0.0000 -0.2778 Spin-dipolar contribution to J (Hz): 0.0890 0.0103 -0.0819 0.0632 -0.0103 -0.0563 0.0962 0.0299 0.0471 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5137 0.1686 0.0032 0.1686 -0.0621 -0.0447 0.0032 -0.0447 -0.4515 Total spin-spin coupling tensor J (Hz): 0.9103 0.5376 -0.1001 0.5769 -0.5480 -0.1104 0.0229 -0.0592 -1.0222 Diagonalized JT*J matrix: J[16,19](DSO) 1.486 0.963 3.017 iso= 1.822 J[16,19](PSO) -1.813 -1.004 -2.601 iso= -1.806 J[16,19](FC) -0.278 -0.278 -0.278 iso= -0.278 J[16,19](SD) -0.013 0.061 0.078 iso= 0.042 J[16,19](SD/FC) -0.104 -0.145 0.249 iso= -0.000 --------------- --------------- --------------- --------------- J[16,19](Total) -0.721 -0.404 0.465 iso= -0.220 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3187 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7033 0.2500 2.0536 -0.4014 -2.3722 -0.3378 2.0673 0.1278 -0.3005 Paramagnetic contribution to J (Hz): 0.7879 -0.2692 -1.9473 0.4022 2.2588 0.3388 -1.9622 -0.1395 0.3023 Fermi-contact contribution to J (Hz): 0.0373 0.0000 0.0000 0.0000 0.0373 0.0000 0.0000 0.0000 0.0373 Spin-dipolar contribution to J (Hz): -0.0300 0.0082 -0.0225 -0.0086 -0.0343 -0.0020 -0.0214 0.0033 -0.0167 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2020 0.0140 -0.0431 0.0140 0.0983 0.0020 -0.0431 0.0020 0.1038 Total spin-spin coupling tensor J (Hz): -0.1103 0.0030 0.0407 0.0062 -0.0122 0.0010 0.0406 -0.0065 0.1261 Diagonalized JT*J matrix: J[16,20](DSO) -2.373 -1.390 0.387 iso= -1.125 J[16,20](PSO) 2.259 1.436 -0.347 iso= 1.116 J[16,20](FC) 0.037 0.037 0.037 iso= 0.037 J[16,20](SD) -0.034 -0.022 -0.025 iso= -0.027 J[16,20](SD/FC) 0.099 -0.179 0.080 iso= -0.000 --------------- --------------- --------------- --------------- J[16,20](Total) -0.012 -0.117 0.133 iso= 0.001 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7540 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.4695 0.0019 1.3933 -0.8951 0.4385 -0.6903 -1.7317 0.2789 -0.1063 Paramagnetic contribution to J (Hz): -1.2887 -0.1062 -1.4372 0.7808 -0.5212 0.6916 1.6852 -0.2672 -0.0015 Fermi-contact contribution to J (Hz): 0.0892 0.0000 0.0000 0.0000 0.0892 0.0000 0.0000 0.0000 0.0892 Spin-dipolar contribution to J (Hz): 0.0171 -0.0172 0.0099 -0.0143 0.0032 0.0190 0.0160 0.0026 0.0225 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0626 -0.0136 0.0050 -0.0136 -0.0156 -0.0016 0.0050 -0.0016 -0.0470 Total spin-spin coupling tensor J (Hz): 0.3496 -0.1351 -0.0291 -0.1422 -0.0060 0.0187 -0.0256 0.0127 -0.0431 Diagonalized JT*J matrix: J[16,21](DSO) -0.234 0.397 1.639 iso= 0.601 J[16,21](PSO) 0.112 -0.510 -1.414 iso= -0.604 J[16,21](FC) 0.089 0.089 0.089 iso= 0.089 J[16,21](SD) 0.029 -0.010 0.024 iso= 0.014 J[16,21](SD/FC) -0.038 -0.024 0.062 iso= 0.000 --------------- --------------- --------------- --------------- J[16,21](Total) -0.042 -0.057 0.399 iso= 0.100 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8709 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0639 -0.2197 1.2675 -1.4606 -1.0437 -0.8750 0.4000 -0.1487 -1.0598 Paramagnetic contribution to J (Hz): 0.0002 0.1639 -1.2473 1.3917 1.0086 0.8525 -0.3752 0.1351 1.0061 Fermi-contact contribution to J (Hz): 0.0308 0.0000 0.0000 0.0000 0.0308 0.0000 0.0000 0.0000 0.0308 Spin-dipolar contribution to J (Hz): -0.0057 -0.0043 -0.0186 -0.0020 -0.0094 0.0109 0.0064 -0.0042 0.0011 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0836 0.0359 0.0260 0.0359 0.0255 -0.0156 0.0260 -0.0156 0.0581 Total spin-spin coupling tensor J (Hz): 0.0056 -0.0242 0.0275 -0.0350 0.0117 -0.0272 0.0572 -0.0334 0.0363 Diagonalized JT*J matrix: J[16,22](DSO) -1.543 -1.424 0.927 iso= -0.680 J[16,22](PSO) 1.487 1.381 -0.854 iso= 0.672 J[16,22](FC) 0.031 0.031 0.031 iso= 0.031 J[16,22](SD) -0.000 -0.005 -0.009 iso= -0.005 J[16,22](SD/FC) 0.017 -0.004 -0.013 iso= 0.000 --------------- --------------- --------------- --------------- J[16,22](Total) -0.008 -0.021 0.083 iso= 0.018 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8798 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.5189 0.4791 7.9266 2.1857 -6.2478 8.8808 2.5976 1.2665 1.0065 Paramagnetic contribution to J (Hz): 4.2197 0.3619 -6.4097 -1.1114 6.1557 -7.6220 -1.8064 -1.0469 0.5924 Fermi-contact contribution to J (Hz): 2.9946 0.0000 0.0000 0.0000 2.9946 0.0000 0.0000 0.0000 2.9946 Spin-dipolar contribution to J (Hz): 0.0899 0.1786 0.6165 0.5510 0.4064 0.6541 -0.5341 -0.9982 0.5353 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.7194 -2.4786 -0.5272 -2.4786 -0.2902 0.8657 -0.5272 0.8657 -1.4291 Total spin-spin coupling tensor J (Hz): 4.5047 -1.4589 1.6061 -0.8533 3.0188 2.7785 -0.2702 0.0871 3.6995 Diagonalized JT*J matrix: J[17,18](DSO) -8.447 -5.636 4.323 iso= -3.253 J[17,18](PSO) 8.470 4.702 -2.204 iso= 3.656 J[17,18](FC) 2.995 2.995 2.995 iso= 2.995 J[17,18](SD) 0.712 -0.120 0.439 iso= 0.344 J[17,18](SD/FC) -2.185 3.161 -0.976 iso= 0.000 --------------- --------------- --------------- --------------- J[17,18](Total) 1.544 5.102 4.577 iso= 3.741 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4286 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6380 0.6042 -1.2864 0.0993 -1.6631 -0.7841 -1.3170 -1.4390 0.4563 Paramagnetic contribution to J (Hz): 1.6277 -0.5350 1.2004 -0.0359 1.6306 0.7056 1.2205 1.3536 -0.4058 Fermi-contact contribution to J (Hz): 0.0106 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0000 0.0106 Spin-dipolar contribution to J (Hz): -0.0288 0.0114 0.0296 -0.0225 -0.0045 0.0277 -0.0261 0.0066 0.0066 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0806 -0.1024 -0.0164 -0.1024 -0.0528 -0.0146 -0.0164 -0.0146 0.1334 Total spin-spin coupling tensor J (Hz): -0.1092 -0.0218 -0.0729 -0.0614 -0.0791 -0.0653 -0.1390 -0.0933 0.2011 Diagonalized JT*J matrix: J[17,19](DSO) -1.987 -2.174 1.316 iso= -0.948 J[17,19](PSO) 1.900 2.100 -1.148 iso= 0.951 J[17,19](FC) 0.011 0.011 0.011 iso= 0.011 J[17,19](SD) -0.005 -0.002 -0.020 iso= -0.009 J[17,19](SD/FC) 0.030 -0.044 0.014 iso= 0.000 --------------- --------------- --------------- --------------- J[17,19](Total) -0.051 -0.109 0.173 iso= 0.004 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7373 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.5633 0.8238 -1.7476 -0.1055 0.3816 -0.1327 1.4549 0.5652 -0.0703 Paramagnetic contribution to J (Hz): -1.3638 -0.7328 1.7001 0.1864 -0.4827 0.1245 -1.4986 -0.5626 -0.0385 Fermi-contact contribution to J (Hz): 0.0917 0.0000 0.0000 0.0000 0.0917 0.0000 0.0000 0.0000 0.0917 Spin-dipolar contribution to J (Hz): 0.0204 0.0125 0.0165 0.0166 0.0005 -0.0044 0.0080 -0.0196 0.0225 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0658 0.0081 0.0058 0.0081 -0.0170 0.0018 0.0058 0.0018 -0.0488 Total spin-spin coupling tensor J (Hz): 0.3774 0.1117 -0.0252 0.1056 -0.0259 -0.0108 -0.0298 -0.0152 -0.0435 Diagonalized JT*J matrix: J[17,20](DSO) -0.201 0.408 1.668 iso= 0.625 J[17,20](PSO) 0.079 -0.522 -1.441 iso= -0.628 J[17,20](FC) 0.092 0.092 0.092 iso= 0.092 J[17,20](SD) 0.029 -0.011 0.025 iso= 0.014 J[17,20](SD/FC) -0.041 -0.023 0.063 iso= 0.000 --------------- --------------- --------------- --------------- J[17,20](Total) -0.042 -0.056 0.407 iso= 0.103 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9268 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.8054 0.3397 -1.0911 -0.3695 -1.2585 0.3652 -1.1230 -0.2868 0.4551 Paramagnetic contribution to J (Hz): 0.8459 -0.3446 1.0140 0.3657 1.1962 -0.3664 1.0461 0.2945 -0.4286 Fermi-contact contribution to J (Hz): -0.0037 0.0000 0.0000 0.0000 -0.0037 0.0000 0.0000 0.0000 -0.0037 Spin-dipolar contribution to J (Hz): 0.0107 0.0059 -0.0103 -0.0048 0.0223 -0.0041 -0.0097 0.0050 -0.0051 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0667 0.0039 0.0051 0.0039 0.0238 -0.0002 0.0051 -0.0002 0.0428 Total spin-spin coupling tensor J (Hz): -0.0191 0.0050 -0.0822 -0.0047 -0.0198 -0.0055 -0.0815 0.0124 0.0606 Diagonalized JT*J matrix: J[17,21](DSO) -1.254 -1.444 1.089 iso= -0.536 J[17,21](PSO) 1.193 1.411 -0.990 iso= 0.538 J[17,21](FC) -0.004 -0.004 -0.004 iso= -0.004 J[17,21](SD) 0.022 -0.003 0.008 iso= 0.009 J[17,21](SD/FC) 0.023 -0.031 0.008 iso= -0.000 --------------- --------------- --------------- --------------- J[17,21](Total) -0.020 -0.070 0.111 iso= 0.007 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8455 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3919 0.2420 -1.3477 -1.0097 -0.6290 0.7884 0.1695 -0.0621 -0.2845 Paramagnetic contribution to J (Hz): -0.3100 -0.2728 1.2927 0.9774 0.5739 -0.7747 -0.2206 0.0750 0.2582 Fermi-contact contribution to J (Hz): -0.0163 0.0000 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0000 -0.0163 Spin-dipolar contribution to J (Hz): 0.0087 0.0055 -0.0060 0.0057 0.0059 0.0093 -0.0027 0.0007 0.0112 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0127 -0.0109 0.0010 -0.0109 0.0136 0.0092 0.0010 0.0092 -0.0009 Total spin-spin coupling tensor J (Hz): 0.0615 -0.0361 -0.0600 -0.0375 -0.0519 0.0322 -0.0528 0.0227 -0.0323 Diagonalized JT*J matrix: J[17,22](DSO) -0.571 -0.821 0.870 iso= -0.174 J[17,22](PSO) 0.522 0.766 -0.765 iso= 0.174 J[17,22](FC) -0.016 -0.016 -0.016 iso= -0.016 J[17,22](SD) 0.013 0.001 0.013 iso= 0.009 J[17,22](SD/FC) 0.001 0.004 -0.004 iso= -0.000 --------------- --------------- --------------- --------------- J[17,22](Total) -0.052 -0.067 0.097 iso= -0.008 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5617 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2596 1.2237 0.1414 0.6377 -0.5549 0.1031 -1.6317 -1.6146 -1.0075 Paramagnetic contribution to J (Hz): 0.3059 -1.1381 -0.1756 -0.5307 0.5561 -0.1342 1.5835 1.5655 0.9647 Fermi-contact contribution to J (Hz): 0.0132 0.0000 0.0000 0.0000 0.0132 0.0000 0.0000 0.0000 0.0132 Spin-dipolar contribution to J (Hz): -0.0106 -0.0032 -0.0003 -0.0187 -0.0118 0.0056 0.0465 -0.0141 -0.0313 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0030 -0.0038 -0.0069 -0.0038 0.0106 -0.0069 -0.0069 -0.0069 -0.0075 Total spin-spin coupling tensor J (Hz): 0.0458 0.0786 -0.0414 0.0844 0.0131 -0.0324 -0.0085 -0.0701 -0.0684 Diagonalized JT*J matrix: J[18,19](DSO) -1.326 -1.409 0.912 iso= -0.607 J[18,19](PSO) 1.262 1.340 -0.776 iso= 0.609 J[18,19](FC) 0.013 0.013 0.013 iso= 0.013 J[18,19](SD) 0.009 -0.034 -0.029 iso= -0.018 J[18,19](SD/FC) -0.001 -0.003 0.004 iso= -0.000 --------------- --------------- --------------- --------------- J[18,19](Total) -0.042 -0.092 0.125 iso= -0.003 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8643 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2087 1.3519 0.4208 0.1048 -1.1936 0.1052 1.3423 0.7524 -1.0522 Paramagnetic contribution to J (Hz): -0.1343 -1.2931 -0.3943 -0.0583 1.1474 -0.0937 -1.3201 -0.7317 0.9981 Fermi-contact contribution to J (Hz): 0.0361 0.0000 0.0000 0.0000 0.0361 0.0000 0.0000 0.0000 0.0361 Spin-dipolar contribution to J (Hz): -0.0056 0.0009 0.0067 0.0044 -0.0102 0.0036 -0.0198 -0.0092 0.0009 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0905 -0.0268 0.0272 -0.0268 0.0318 0.0129 0.0272 0.0129 0.0586 Total spin-spin coupling tensor J (Hz): 0.0144 0.0329 0.0604 0.0240 0.0116 0.0280 0.0296 0.0243 0.0416 Diagonalized JT*J matrix: J[18,20](DSO) -1.499 -0.740 0.202 iso= -0.679 J[18,20](PSO) 1.442 0.761 -0.192 iso= 0.670 J[18,20](FC) 0.036 0.036 0.036 iso= 0.036 J[18,20](SD) -0.004 -0.003 -0.007 iso= -0.005 J[18,20](SD/FC) 0.023 -0.071 0.049 iso= 0.000 --------------- --------------- --------------- --------------- J[18,20](Total) -0.003 -0.017 0.088 iso= 0.023 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8583 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4443 0.9089 0.1767 -0.3251 -0.6935 0.0388 -1.4147 -0.6685 -0.3025 Paramagnetic contribution to J (Hz): -0.3585 -0.8892 -0.2282 0.3434 0.6342 -0.0473 1.3590 0.6597 0.2764 Fermi-contact contribution to J (Hz): -0.0148 0.0000 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0000 -0.0148 Spin-dipolar contribution to J (Hz): 0.0076 -0.0060 -0.0027 -0.0055 0.0068 -0.0006 -0.0070 -0.0088 0.0112 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0111 0.0127 0.0008 0.0127 0.0116 -0.0091 0.0008 -0.0091 -0.0005 Total spin-spin coupling tensor J (Hz): 0.0674 0.0264 -0.0535 0.0255 -0.0557 -0.0183 -0.0618 -0.0267 -0.0303 Diagonalized JT*J matrix: J[18,21](DSO) -0.548 -0.830 0.827 iso= -0.184 J[18,21](PSO) 0.497 0.778 -0.723 iso= 0.184 J[18,21](FC) -0.015 -0.015 -0.015 iso= -0.015 J[18,21](SD) 0.013 0.005 0.008 iso= 0.009 J[18,21](SD/FC) 0.003 -0.003 -0.000 iso= -0.000 --------------- --------------- --------------- --------------- J[18,21](Total) -0.050 -0.066 0.097 iso= -0.006 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1030 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.1860 -0.2609 2.6760 -0.2311 -4.8751 -2.3225 2.0496 -1.7979 1.7281 Paramagnetic contribution to J (Hz): 4.0157 0.1325 -2.4624 0.1261 4.6860 2.0929 -1.7536 1.4468 -1.5367 Fermi-contact contribution to J (Hz): 10.9436 0.0000 0.0000 0.0000 10.9436 0.0000 0.0000 0.0000 10.9436 Spin-dipolar contribution to J (Hz): 0.0123 0.0560 -0.0418 0.0606 -0.0362 0.0366 -0.0343 0.0296 -0.0548 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0036 0.5305 -0.2234 0.5305 -0.3275 0.4062 -0.2234 0.4062 0.3311 Total spin-spin coupling tensor J (Hz): 10.7820 0.4581 -0.0516 0.4860 10.3908 0.2132 0.0383 0.0848 11.4113 Diagonalized JT*J matrix: J[19,20](DSO) -3.843 -4.688 1.198 iso= -2.444 J[19,20](PSO) 3.839 4.403 -1.077 iso= 2.388 J[19,20](FC) 10.944 10.944 10.944 iso= 10.944 J[19,20](SD) -0.084 0.052 -0.047 iso= -0.026 J[19,20](SD/FC) -0.792 0.369 0.423 iso= -0.000 --------------- --------------- --------------- --------------- J[19,20](Total) 10.063 11.080 11.441 iso= 10.861 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4248 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.2166 -0.3199 1.2521 -1.1440 3.4504 -2.7070 -1.7219 2.6375 0.1957 Paramagnetic contribution to J (Hz): -2.3374 -0.1907 -1.3482 0.6352 -2.8929 2.8270 1.6193 -2.5107 -0.7297 Fermi-contact contribution to J (Hz): -0.4950 0.0000 0.0000 0.0000 -0.4950 0.0000 0.0000 0.0000 -0.4950 Spin-dipolar contribution to J (Hz): 0.0208 -0.0705 -0.0241 -0.0494 0.1035 0.0812 0.0482 -0.0437 0.1074 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0224 -0.3888 -0.1446 -0.3888 0.5834 0.1149 -0.1446 0.1149 -0.6058 Total spin-spin coupling tensor J (Hz): -0.5726 -0.9699 -0.2648 -0.9470 0.7495 0.3162 -0.1990 0.1981 -1.5274 Diagonalized JT*J matrix: J[19,21](DSO) 1.912 3.723 0.228 iso= 1.954 J[19,21](PSO) -2.301 -2.938 -0.721 iso= -1.987 J[19,21](FC) -0.495 -0.495 -0.495 iso= -0.495 J[19,21](SD) -0.014 0.132 0.113 iso= 0.077 J[19,21](SD/FC) -0.164 0.732 -0.568 iso= -0.000 --------------- --------------- --------------- --------------- J[19,21](Total) -1.062 1.154 -1.443 iso= -0.450 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7234 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6307 -1.2834 1.7229 -1.4701 -0.5890 -2.7333 0.5348 -0.7849 -1.9574 Paramagnetic contribution to J (Hz): 1.5754 1.1365 -1.6907 1.3181 0.6854 2.6525 -0.5379 0.7547 1.7142 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): 0.0066 -0.0118 -0.0449 0.0158 0.0096 0.0808 0.0303 -0.0529 0.0162 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1718 0.2559 -0.1166 0.2559 -0.0948 0.0672 -0.1166 0.0672 -0.0770 Total spin-spin coupling tensor J (Hz): 0.1847 0.0973 -0.1294 0.1197 0.0730 0.0673 -0.0895 -0.0159 -0.2424 Diagonalized JT*J matrix: J[19,22](DSO) -0.017 -2.583 -1.577 iso= -1.392 J[19,22](PSO) 0.193 2.436 1.347 iso= 1.325 J[19,22](FC) 0.062 0.062 0.062 iso= 0.062 J[19,22](SD) 0.010 0.009 0.013 iso= 0.011 J[19,22](SD/FC) -0.229 0.330 -0.101 iso= -0.000 --------------- --------------- --------------- --------------- J[19,22](Total) 0.018 0.254 -0.256 iso= 0.005 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6594 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2676 3.1810 5.6629 1.0450 -1.5094 2.4191 0.1732 -0.1146 -1.2166 Paramagnetic contribution to J (Hz): -1.0023 -2.7341 -5.3329 -0.6313 1.4800 -2.1421 0.1589 0.3403 1.0438 Fermi-contact contribution to J (Hz): 2.0977 0.0000 0.0000 0.0000 2.0977 0.0000 0.0000 0.0000 2.0977 Spin-dipolar contribution to J (Hz): 0.0329 0.1231 0.0771 -0.0023 0.0336 0.0378 -0.1181 0.0624 0.0512 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.6144 -0.2683 0.1227 -0.2683 -0.6583 -0.3216 0.1227 -0.3216 0.0439 Total spin-spin coupling tensor J (Hz): 3.0103 0.3017 0.5298 0.1431 1.4435 -0.0068 0.3367 -0.0334 2.0201 Diagonalized JT*J matrix: J[19,23](DSO) -2.032 -2.881 3.454 iso= -0.486 J[19,23](PSO) 1.901 2.524 -2.904 iso= 0.507 J[19,23](FC) 2.098 2.098 2.098 iso= 2.098 J[19,23](SD) 0.027 0.050 0.041 iso= 0.039 J[19,23](SD/FC) -0.594 0.088 0.506 iso= -0.000 --------------- --------------- --------------- --------------- J[19,23](Total) 1.401 1.878 3.195 iso= 2.158 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1116 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.3700 0.4125 -0.0295 0.6119 -5.1960 2.3057 0.5388 1.5209 1.7058 Paramagnetic contribution to J (Hz): 4.9873 -0.3889 -0.2917 -0.5644 4.9884 -1.8101 -0.7973 -1.1291 -2.1725 Fermi-contact contribution to J (Hz): 17.8287 0.0000 0.0000 0.0000 17.8287 0.0000 0.0000 0.0000 17.8287 Spin-dipolar contribution to J (Hz): 0.0928 -0.2256 0.0559 -0.2264 0.3508 0.0006 0.0454 0.0069 0.2355 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1332 0.6468 0.3682 0.6468 -0.8820 -0.5595 0.3682 -0.5595 0.7489 Total spin-spin coupling tensor J (Hz): 17.6720 0.4448 0.1028 0.4679 17.0899 -0.0632 0.1551 -0.1607 18.3464 Diagonalized JT*J matrix: J[20,21](DSO) -5.261 -5.075 1.476 iso= -2.953 J[20,21](PSO) 5.091 4.772 -2.060 iso= 2.601 J[20,21](FC) 17.829 17.829 17.829 iso= 17.829 J[20,21](SD) 0.475 -0.046 0.250 iso= 0.226 J[20,21](SD/FC) -1.311 0.435 0.876 iso= 0.000 --------------- --------------- --------------- --------------- J[20,21](Total) 16.823 17.915 18.371 iso= 17.703 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4642 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4474 -1.3691 -3.4107 -0.0903 0.9458 6.1440 0.1505 -0.0059 -0.7629 Paramagnetic contribution to J (Hz): 0.9856 1.2162 3.0546 -0.1615 -0.7685 -5.5195 -0.7836 1.1302 0.3096 Fermi-contact contribution to J (Hz): 10.4890 0.0000 0.0000 0.0000 10.4890 0.0000 0.0000 0.0000 10.4890 Spin-dipolar contribution to J (Hz): -0.1160 -0.1702 -0.2298 -0.0206 0.0327 0.4693 0.2072 -0.2964 0.0194 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1037 0.1073 0.1364 0.1073 -0.1381 -0.2736 0.1364 -0.2736 0.0344 Total spin-spin coupling tensor J (Hz): 10.0149 -0.2158 -0.4496 -0.1651 10.5609 0.8202 -0.2895 0.5543 10.0894 Diagonalized JT*J matrix: J[20,22](DSO) -3.517 -1.502 3.754 iso= -0.422 J[20,22](PSO) 2.319 1.022 -2.814 iso= 0.176 J[20,22](FC) 10.489 10.489 10.489 iso= 10.489 J[20,22](SD) -0.035 -0.167 0.138 iso= -0.021 J[20,22](SD/FC) 0.255 0.139 -0.395 iso= 0.000 --------------- --------------- --------------- --------------- J[20,22](Total) 9.512 9.981 11.172 iso= 10.222 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0127 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9228 2.7988 -2.6530 -0.3644 0.3454 -2.9671 0.0869 -0.9837 0.8360 Paramagnetic contribution to J (Hz): 0.7484 -2.6279 2.5429 0.5281 -0.0901 2.6738 -0.1831 0.6900 -0.8851 Fermi-contact contribution to J (Hz): -0.1628 0.0000 0.0000 0.0000 -0.1628 0.0000 0.0000 0.0000 -0.1628 Spin-dipolar contribution to J (Hz): 0.0204 0.0203 -0.0057 0.0248 0.0246 -0.0380 0.0245 -0.0255 0.0243 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0622 -0.0252 -0.1434 -0.0252 -0.2525 0.0498 -0.1434 0.0498 0.1903 Total spin-spin coupling tensor J (Hz): -0.2546 0.1659 -0.2592 0.1634 -0.1353 -0.2814 -0.2151 -0.2694 0.0027 Diagonalized JT*J matrix: J[20,23](DSO) 1.001 0.055 -0.797 iso= 0.086 J[20,23](PSO) -0.679 -0.204 0.656 iso= -0.076 J[20,23](FC) -0.163 -0.163 -0.163 iso= -0.163 J[20,23](SD) 0.038 -0.004 0.035 iso= 0.023 J[20,23](SD/FC) -0.238 0.256 -0.018 iso= -0.000 --------------- --------------- --------------- --------------- J[20,23](Total) -0.041 -0.060 -0.286 iso= -0.129 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8800 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.8538 -0.6569 7.0436 -2.2653 -5.9098 -9.6339 2.4125 -1.5595 0.9853 Paramagnetic contribution to J (Hz): 4.3667 -0.1565 -5.6696 1.2304 6.0015 8.2228 -1.6693 1.2529 0.6126 Fermi-contact contribution to J (Hz): 2.9621 0.0000 0.0000 0.0000 2.9621 0.0000 0.0000 0.0000 2.9621 Spin-dipolar contribution to J (Hz): 0.0252 -0.1547 0.5495 -0.5073 0.4666 -0.7111 -0.4485 1.0403 0.5367 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.1579 2.2681 -0.5586 2.2681 -0.7070 -0.7909 -0.5586 -0.7909 -1.4508 Total spin-spin coupling tensor J (Hz): 4.6581 1.3000 1.3649 0.7259 2.8135 -2.9130 -0.2640 -0.0573 3.6458 Diagonalized JT*J matrix: J[21,22](DSO) -8.436 -5.104 3.762 iso= -3.259 J[21,22](PSO) 8.461 4.334 -1.815 iso= 3.660 J[21,22](FC) 2.962 2.962 2.962 iso= 2.962 J[21,22](SD) 0.711 -0.090 0.408 iso= 0.343 J[21,22](SD/FC) -2.184 2.938 -0.754 iso= 0.000 --------------- --------------- --------------- --------------- J[21,22](Total) 1.514 5.039 4.564 iso= 3.706 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8344 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6069 1.9267 1.3097 0.1252 0.5963 2.0192 0.0790 -0.1314 -0.2555 Paramagnetic contribution to J (Hz): 0.5082 -1.8589 -1.2822 -0.0667 -0.4307 -1.9054 -0.0214 0.2578 0.1903 Fermi-contact contribution to J (Hz): 0.0429 0.0000 0.0000 0.0000 0.0429 0.0000 0.0000 0.0000 0.0429 Spin-dipolar contribution to J (Hz): 0.0231 0.0058 -0.0204 -0.0167 0.0324 0.0359 -0.0266 -0.0134 -0.0221 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0436 0.0965 0.0430 0.0965 -0.0527 0.0149 0.0430 0.0149 0.0091 Total spin-spin coupling tensor J (Hz): 0.0109 0.1702 0.0502 0.1384 0.1882 0.1646 0.0741 0.1279 -0.0354 Diagonalized JT*J matrix: J[21,23](DSO) -1.233 -0.842 1.809 iso= -0.089 J[21,23](PSO) 1.126 0.733 -1.591 iso= 0.089 J[21,23](FC) 0.043 0.043 0.043 iso= 0.043 J[21,23](SD) 0.038 -0.021 0.017 iso= 0.011 J[21,23](SD/FC) -0.042 -0.023 0.065 iso= 0.000 --------------- --------------- --------------- --------------- J[21,23](Total) -0.069 -0.110 0.342 iso= 0.055 ----------------------------------------------------------- NUCLEUS A = H 22 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2918 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5305 1.6920 -0.0245 -0.9857 1.0029 -0.4310 0.0703 -0.3019 -0.9909 Paramagnetic contribution to J (Hz): 1.4499 -1.6822 0.0345 0.9750 -0.8476 0.4129 -0.0554 0.3173 0.9173 Fermi-contact contribution to J (Hz): 0.1001 0.0000 0.0000 0.0000 0.1001 0.0000 0.0000 0.0000 0.1001 Spin-dipolar contribution to J (Hz): -0.0027 0.0004 -0.0128 0.0156 0.0249 0.0309 -0.0263 0.0095 0.0457 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0110 0.0075 -0.0134 0.0075 -0.0196 -0.0753 -0.0134 -0.0753 0.0086 Total spin-spin coupling tensor J (Hz): 0.0278 0.0177 -0.0161 0.0123 0.2607 -0.0624 -0.0247 -0.0503 0.0808 Diagonalized JT*J matrix: J[22,23](DSO) -1.409 -1.179 1.069 iso= -0.506 J[22,23](PSO) 1.339 1.116 -0.935 iso= 0.507 J[22,23](FC) 0.100 0.100 0.100 iso= 0.100 J[22,23](SD) -0.008 0.059 0.017 iso= 0.023 J[22,23](SD/FC) -0.001 -0.026 0.027 iso= -0.000 --------------- --------------- --------------- --------------- J[22,23](Total) 0.021 0.070 0.278 iso= 0.123 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 10 H 11 H 12 H 13 H 14 H 15 H 10 H 0.000 6.013 2.175 -0.567 1.131 0.063 11 H 6.013 0.000 -18.782 5.574 1.475 -0.156 12 H 2.175 -18.782 0.000 12.335 6.060 -0.312 13 H -0.567 5.574 12.335 0.000 -12.663 12.870 14 H 1.131 1.475 6.060 -12.663 0.000 2.999 15 H 0.063 -0.156 -0.312 12.870 2.999 0.000 16 H 0.000 0.031 0.052 -0.208 -0.162 10.698 17 H 0.000 0.000 0.017 0.081 0.117 -0.449 18 H 0.000 0.000 0.000 0.042 0.231 -0.080 19 H -2.902 3.299 5.837 -0.275 -0.560 9.648 20 H 0.099 0.000 -0.123 0.181 0.011 -0.222 21 H 0.000 0.000 0.000 0.000 0.000 0.016 22 H 0.000 0.000 0.000 0.000 0.000 -0.016 23 H 10.312 -1.762 -3.273 0.074 0.000 -0.526 16 H 17 H 18 H 19 H 20 H 21 H 10 H 0.000 0.000 0.000 -2.902 0.099 0.000 11 H 0.031 0.000 0.000 3.299 0.000 0.000 12 H 0.052 0.017 0.000 5.837 -0.123 0.000 13 H -0.208 0.081 0.042 -0.275 0.181 0.000 14 H -0.162 0.117 0.231 -0.560 0.011 0.000 15 H 10.698 -0.449 -0.080 9.648 -0.222 0.016 16 H 0.000 17.695 10.380 -0.220 0.001 0.100 17 H 17.695 0.000 3.741 0.004 0.103 0.007 18 H 10.380 3.741 0.000 -0.003 0.023 -0.006 19 H -0.220 0.004 -0.003 0.000 10.861 -0.450 20 H 0.001 0.103 0.023 10.861 0.000 17.703 21 H 0.100 0.007 -0.006 -0.450 17.703 0.000 22 H 0.018 -0.008 0.000 0.005 10.222 3.706 23 H 0.000 0.000 0.000 2.158 -0.129 0.055 22 H 23 H 10 H 0.000 10.312 11 H 0.000 -1.762 12 H 0.000 -3.273 13 H 0.000 0.074 14 H 0.000 0.000 15 H -0.016 -0.526 16 H 0.018 0.000 17 H -0.008 0.000 18 H 0.000 0.000 19 H 0.005 2.158 20 H 10.222 -0.129 21 H 3.706 0.055 22 H 0.000 0.123 23 H 0.123 0.000 NMR spin-spin coupling calculation done in 10.1 sec Maximum memory used throughout the entire PROP-calculation: 222.7 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 ... 284.886 sec (= 4.748 min) Startup calculation ... 7.732 sec (= 0.129 min) 2.7 % SCF iterations ... 94.310 sec (= 1.572 min) 33.1 % Property integrals ... 10.431 sec (= 0.174 min) 3.7 % SCF Response ... 161.270 sec (= 2.688 min) 56.6 % Property calculations ... 11.143 sec (= 0.186 min) 3.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 4 minutes 45 seconds 677 msec