***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 14:03:21 2026 * Host name: algochem-pc1 * Process ID: 64744 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,14} *********************************** *************************************** 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 -2.155003 2.068591 -0.281367 C -2.012333 0.911034 0.386484 C -1.177386 -0.268817 -0.064114 C -2.103017 -1.418550 -0.411195 C -2.133723 -2.636506 0.157432 C -0.101109 -0.624046 0.978718 C 0.865128 0.519193 1.319153 C 1.660710 1.098040 0.129692 C 2.460931 0.079158 -0.632783 C 3.803567 0.014834 -0.666671 H -2.788804 2.883156 0.102854 H -1.643322 2.244539 -1.243186 H -2.546794 0.766291 1.344438 H -0.676146 0.030024 -1.014058 H -2.830249 -1.186226 -1.210349 H -1.442404 -2.931075 0.962482 H -2.860147 -3.395516 -0.172009 H 0.467088 -1.507621 0.616702 H -0.605325 -0.951193 1.914297 H 0.299118 1.349646 1.793236 H 1.585359 0.154360 2.082421 H 2.338352 1.893149 0.506431 H 0.951483 1.602837 -0.564694 H 1.885208 -0.677758 -1.197886 H 4.426540 0.746034 -0.123234 H 4.332283 -0.763579 -1.239001 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.072365 3.909070 -0.531707 1 C 6.0000 0 12.011 -3.802758 1.721605 0.730349 2 C 6.0000 0 12.011 -2.224937 -0.507991 -0.121158 3 C 6.0000 0 12.011 -3.974126 -2.680671 -0.777046 4 C 6.0000 0 12.011 -4.032152 -4.982274 0.297503 5 C 6.0000 0 12.011 -0.191068 -1.179276 1.849509 6 C 6.0000 0 12.011 1.634855 0.981133 2.492838 7 C 6.0000 0 12.011 3.138287 2.074995 0.245082 8 C 6.0000 0 12.011 4.650486 0.149587 -1.195787 9 C 6.0000 0 12.011 7.187700 0.028032 -1.259826 10 H 1.0000 0 1.008 -5.270076 5.448375 0.194366 11 H 1.0000 0 1.008 -3.105429 4.241564 -2.349281 12 H 1.0000 0 1.008 -4.812743 1.448080 2.540620 13 H 1.0000 0 1.008 -1.277731 0.056737 -1.916292 14 H 1.0000 0 1.008 -5.348396 -2.241642 -2.287228 15 H 1.0000 0 1.008 -2.725749 -5.538929 1.818827 16 H 1.0000 0 1.008 -5.404895 -6.416595 -0.325050 17 H 1.0000 0 1.008 0.882668 -2.848991 1.165398 18 H 1.0000 0 1.008 -1.143898 -1.797494 3.617497 19 H 1.0000 0 1.008 0.565251 2.550461 3.388725 20 H 1.0000 0 1.008 2.995894 0.291698 3.935205 21 H 1.0000 0 1.008 4.418845 3.577533 0.957016 22 H 1.0000 0 1.008 1.798042 3.028923 -1.067117 23 H 1.0000 0 1.008 3.562527 -1.280777 -2.263676 24 H 1.0000 0 1.008 8.364948 1.409800 -0.232879 25 H 1.0000 0 1.008 8.186828 -1.442955 -2.341373 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343993264622 0.00000000 0.00000000 C 2 1 0 1.514009059621 125.57991926 0.00000000 C 3 2 1 1.516292827923 108.80621028 248.11617685 C 4 3 2 1.344505984182 127.15809741 240.38986469 C 3 2 1 1.540148825080 111.32174810 121.66602437 C 6 3 2 1.535091313413 114.72383122 302.23394230 C 7 6 3 1.543642458166 115.64458999 301.60060687 C 8 7 6 1.503277188143 114.26940661 304.04349302 C 9 8 7 1.344603064854 125.22198858 247.99318110 H 1 2 3 1.101292705718 121.65274370 179.38170439 H 1 2 3 1.103571897624 121.41186514 359.56606894 H 2 1 3 1.106469594108 119.44646093 180.90963371 H 3 2 1 1.114872676146 107.01638742 2.73022658 H 4 3 2 1.105209454590 114.06705385 59.17068139 H 5 4 3 1.101271246343 122.48882683 359.11877214 H 5 4 3 1.101053759068 120.86322421 179.45394653 H 6 3 2 1.111129243468 108.67245075 178.61014519 H 6 3 2 1.112010341456 108.70304583 63.92872696 H 7 6 3 1.111203939967 109.30390087 63.85789808 H 7 6 3 1.111041786376 108.41098489 179.45747812 H 8 7 6 1.110553589957 108.75730496 181.47432687 H 8 7 6 1.113550567210 108.79812830 66.44604975 H 9 8 7 1.106218877254 116.47586748 67.33645566 H 10 9 8 1.103663251041 121.30070639 359.17865718 H 10 9 8 1.101375974009 121.75280198 179.45844345 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539779195971 0.00000000 0.00000000 C 2 1 0 2.861062486959 125.57991926 0.00000000 C 3 2 1 2.865378183604 108.80621028 248.11617685 C 4 3 2 2.540748095522 127.15809741 240.38986469 C 3 2 1 2.910459484881 111.32174810 121.66602437 C 6 3 2 2.900902172911 114.72383122 302.23394230 C 7 6 3 2.917061494627 115.64458999 301.60060687 C 8 7 6 2.840782188961 114.26940661 304.04349302 C 9 8 7 2.540931551406 125.22198858 247.99318110 H 1 2 3 2.081141607092 121.65274370 179.38170439 H 1 2 3 2.085448655602 121.41186514 359.56606894 H 2 1 3 2.090924508376 119.44646093 180.90963371 H 3 2 1 2.106804032108 107.01638742 2.73022658 H 4 3 2 2.088543189796 114.06705385 59.17068139 H 5 4 3 2.081101054751 122.48882683 359.11877214 H 5 4 3 2.080690063362 120.86322421 179.45394653 H 6 3 2 2.099729969546 108.67245075 178.61014519 H 6 3 2 2.101395003441 108.70304583 63.92872696 H 7 6 3 2.099871125472 109.30390087 63.85789808 H 7 6 3 2.099564699594 108.41098489 179.45747812 H 8 7 6 2.098642142061 108.75730496 181.47432687 H 8 7 6 2.104305608300 108.79812830 66.44604975 H 9 8 7 2.090450722185 116.47586748 67.33645566 H 10 9 8 2.085621288540 121.30070639 359.17865718 H 10 9 8 2.081298961358 121.75280198 179.45844345 --------------------- 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 Atom 24H basis set group => 2 Atom 25H 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 Atom 24H basis set group => 2 Atom 25H 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 Atom 24H basis set group => 2 Atom 25H 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 Atom 24H basis set group => 2 Atom 25H 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 Atom 24H basis set group => 2 Atom 25H 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 ... 26 Number of basis functions ... 1538 Number of shells ... 490 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 ... 7778 # of shells in Aux-J ... 1814 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 7778 # of shells in Aux-JK ... 1814 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 7778 # of shells in Aux-C ... 1814 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 490 => 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 ... 120295 Shell pairs after pre-screening ... 77147 Total number of primitive shell pairs ... 225149 Primitive shell pairs kept ... 112640 la=0 lb=0: 11922 shell pairs la=1 lb=0: 18951 shell pairs la=1 lb=1: 7682 shell pairs la=2 lb=0: 11390 shell pairs la=2 lb=1: 9095 shell pairs la=2 lb=2: 2705 shell pairs la=3 lb=0: 5173 shell pairs la=3 lb=1: 4121 shell pairs la=3 lb=2: 2391 shell pairs la=3 lb=3: 574 shell pairs la=4 lb=0: 1235 shell pairs la=4 lb=1: 993 shell pairs la=4 lb=2: 600 shell pairs la=4 lb=3: 276 shell pairs la=4 lb=4: 39 shell pairs Checking whether 4 symmetric matrices of dimension 1538 fit in memory :Max Core in MB = 4096.00 MB in use = 99.91 MB left = 3996.09 MB needed = 36.12 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.2 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.2 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.144776028400 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.334e-06 Time for diagonalization ... 0.171 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.124 sec Total time needed ... 0.307 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 ... 116395 Total number of batches ... 1833 Average number of points per batch ... 63 Average number of grid points per atom ... 4477 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 8.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 213.3 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 .... 7778 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 76 Basis Dimension Dim .... 1538 Nuclear Repulsion ENuc .... 503.1447760284 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 = 76.001762973 EX = -55.734100391 EC = -2.452461157 EX+EC = -58.186561548 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 ( 1.2 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 2.1 sec Maximum memory used throughout the entire GUESS-calculation: 180.0 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 -389.9649341841815726 0.00e+00 6.71e-04 3.11e-02 1.54e-01 0.700 6.9 2 -390.1038355587458568 -1.39e-01 5.06e-04 1.89e-02 7.50e-02 0.700 6.4 ***Turning on AO-DIIS*** 3 -390.1537785401600900 -4.99e-02 2.25e-04 9.04e-03 2.37e-02 0.700 6.7 4 -390.1823427805719007 -2.86e-02 4.10e-04 1.51e-02 9.61e-03 0.000 7.8 5 -390.2466774019461013 -6.43e-02 9.38e-05 2.70e-03 6.86e-03 0.000 7.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -390.2473938795831714 -7.16e-04 3.76e-05 9.53e-04 1.76e-03 8.3 *** Restarting incremental Fock matrix formation *** 7 -390.2474505773275837 -5.67e-05 4.85e-05 1.06e-03 4.41e-04 8.8 8 -390.2474390143094638 1.16e-05 1.43e-05 4.95e-04 1.26e-03 7.4 9 -390.2474577783002019 -1.88e-05 1.63e-05 3.70e-04 2.36e-04 6.6 10 -390.2474558072436253 1.97e-06 5.69e-06 1.70e-04 1.26e-04 6.9 11 -390.2474594044644505 -3.60e-06 2.30e-06 5.48e-05 1.97e-05 6.0 12 -390.2474596269047993 -2.22e-07 8.52e-07 2.53e-05 4.17e-05 5.5 13 -390.2474593144775667 3.12e-07 1.47e-06 3.72e-05 1.69e-05 5.4 14 -390.2474591821489298 1.32e-07 8.79e-07 2.42e-05 9.20e-06 6.1 15 -390.2474595368683481 -3.55e-07 1.34e-06 6.42e-05 2.65e-06 5.8 16 -390.2474594379046380 9.90e-08 7.43e-07 2.92e-05 4.78e-06 7.3 17 -390.2474595851787740 -1.47e-07 1.03e-06 3.36e-05 1.84e-06 6.5 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -390.24745961584512 Eh -10619.17324 eV Components: Nuclear Repulsion : 503.14477602839958 Eh 13691.26541 eV Electronic Energy : -893.39223564424469 Eh -24310.43865 eV One Electron Energy: -1522.23285323255277 Eh -41422.06179 eV Two Electron Energy: 628.84061758830808 Eh 17111.62314 eV Virial components: Potential Energy : -778.18592900479189 Eh -21175.51567 eV Kinetic Energy : 387.93846938894671 Eh 10556.34243 eV Virial Ratio : 2.00595194962370 DFT components: N(Alpha) : 37.999954134476 electrons N(Beta) : 37.999954134476 electrons N(Total) : 75.999908268953 electrons E(X) : -57.090335757338 Eh E(C) : -2.448093651332 Eh E(XC) : -59.538429408670 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.4727e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3609e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0315e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7563e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8385e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.0310e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.905217 -269.5346 1 2.0000 -9.898199 -269.3437 2 2.0000 -9.896207 -269.2895 3 2.0000 -9.891908 -269.1725 4 2.0000 -9.889579 -269.1091 5 2.0000 -9.888959 -269.0923 6 2.0000 -9.887548 -269.0539 7 2.0000 -9.886670 -269.0300 8 2.0000 -9.883495 -268.9436 9 2.0000 -9.880428 -268.8601 10 2.0000 -0.759761 -20.6742 11 2.0000 -0.724866 -19.7246 12 2.0000 -0.685329 -18.6488 13 2.0000 -0.678100 -18.4520 14 2.0000 -0.630295 -17.1512 15 2.0000 -0.591681 -16.1005 16 2.0000 -0.537538 -14.6271 17 2.0000 -0.513688 -13.9781 18 2.0000 -0.491469 -13.3735 19 2.0000 -0.476307 -12.9610 20 2.0000 -0.430954 -11.7269 21 2.0000 -0.422050 -11.4846 22 2.0000 -0.415014 -11.2931 23 2.0000 -0.396067 -10.7775 24 2.0000 -0.387814 -10.5529 25 2.0000 -0.382813 -10.4169 26 2.0000 -0.368120 -10.0171 27 2.0000 -0.345648 -9.4056 28 2.0000 -0.332373 -9.0443 29 2.0000 -0.328070 -8.9272 30 2.0000 -0.310952 -8.4614 31 2.0000 -0.303946 -8.2708 32 2.0000 -0.293872 -7.9967 33 2.0000 -0.284614 -7.7447 34 2.0000 -0.278533 -7.5793 35 2.0000 -0.243475 -6.6253 36 2.0000 -0.231659 -6.3038 37 2.0000 -0.226638 -6.1671 38 0.0000 -0.050275 -1.3681 39 0.0000 -0.033311 -0.9064 40 0.0000 -0.017832 -0.4852 41 0.0000 -0.007285 -0.1982 42 0.0000 -0.004377 -0.1191 43 0.0000 0.000367 0.0100 44 0.0000 0.004527 0.1232 45 0.0000 0.017969 0.4890 46 0.0000 0.021911 0.5962 47 0.0000 0.028341 0.7712 48 0.0000 0.034012 0.9255 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.236723 1 C : -0.124876 2 C : 0.061200 3 C : -0.121292 4 C : -0.237872 5 C : -0.228515 6 C : -0.211017 7 C : -0.170910 8 C : -0.107482 9 C : -0.224942 10 H : 0.098254 11 H : 0.091518 12 H : 0.097887 13 H : 0.066685 14 H : 0.096409 15 H : 0.094436 16 H : 0.107568 17 H : 0.117917 18 H : 0.125554 19 H : 0.125368 20 H : 0.110800 21 H : 0.099606 22 H : 0.099310 23 H : 0.082362 24 H : 0.086961 25 H : 0.101795 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.251880 s : 3.251880 pz : 0.980748 p : 2.921375 px : 0.984472 py : 0.956155 dz2 : 0.014204 d : 0.057578 dxz : 0.007590 dyz : 0.011670 dx2y2 : 0.008469 dxy : 0.015644 f0 : 0.000354 f : 0.005450 f+1 : 0.000649 f-1 : 0.001202 f+2 : 0.000615 f-2 : 0.001061 f+3 : 0.000992 f-3 : 0.000576 g0 : 0.000032 g : 0.000439 g+1 : 0.000053 g-1 : 0.000066 g+2 : 0.000057 g-2 : 0.000025 g+3 : 0.000076 g-3 : 0.000056 g+4 : 0.000044 g-4 : 0.000029 1 C s : 3.197861 s : 3.197861 pz : 0.975752 p : 2.811532 px : 0.950191 py : 0.885589 dz2 : 0.021729 d : 0.107050 dxz : 0.016735 dyz : 0.020534 dx2y2 : 0.022867 dxy : 0.025185 f0 : 0.000494 f : 0.007963 f+1 : 0.000846 f-1 : 0.001724 f+2 : 0.000857 f-2 : 0.001447 f+3 : 0.001245 f-3 : 0.001349 g0 : 0.000038 g : 0.000470 g+1 : 0.000049 g-1 : 0.000059 g+2 : 0.000063 g-2 : 0.000034 g+3 : 0.000076 g-3 : 0.000060 g+4 : 0.000050 g-4 : 0.000040 2 C s : 3.121849 s : 3.121849 pz : 0.942798 p : 2.649596 px : 0.864576 py : 0.842221 dz2 : 0.029470 d : 0.157994 dxz : 0.030078 dyz : 0.027627 dx2y2 : 0.031337 dxy : 0.039482 f0 : 0.000998 f : 0.008895 f+1 : 0.001364 f-1 : 0.000927 f+2 : 0.000842 f-2 : 0.001676 f+3 : 0.001146 f-3 : 0.001941 g0 : 0.000035 g : 0.000466 g+1 : 0.000071 g-1 : 0.000028 g+2 : 0.000027 g-2 : 0.000084 g+3 : 0.000065 g-3 : 0.000048 g+4 : 0.000054 g-4 : 0.000053 3 C s : 3.209498 s : 3.209498 pz : 0.958614 p : 2.803539 px : 0.962478 py : 0.882447 dz2 : 0.013787 d : 0.099921 dxz : 0.016173 dyz : 0.022170 dx2y2 : 0.021161 dxy : 0.026629 f0 : 0.000559 f : 0.007866 f+1 : 0.000544 f-1 : 0.001481 f+2 : 0.000977 f-2 : 0.001449 f+3 : 0.001479 f-3 : 0.001376 g0 : 0.000040 g : 0.000468 g+1 : 0.000015 g-1 : 0.000045 g+2 : 0.000075 g-2 : 0.000028 g+3 : 0.000069 g-3 : 0.000068 g+4 : 0.000067 g-4 : 0.000061 4 C s : 3.235979 s : 3.235979 pz : 0.986023 p : 2.937337 px : 0.993128 py : 0.958185 dz2 : 0.008789 d : 0.058668 dxz : 0.008535 dyz : 0.013014 dx2y2 : 0.008874 dxy : 0.019456 f0 : 0.000348 f : 0.005448 f+1 : 0.000432 f-1 : 0.001164 f+2 : 0.000793 f-2 : 0.001026 f+3 : 0.001044 f-3 : 0.000642 g0 : 0.000032 g : 0.000441 g+1 : 0.000019 g-1 : 0.000046 g+2 : 0.000066 g-2 : 0.000026 g+3 : 0.000058 g-3 : 0.000076 g+4 : 0.000068 g-4 : 0.000048 5 C s : 3.242371 s : 3.242371 pz : 0.965555 p : 2.854782 px : 0.941829 py : 0.947398 dz2 : 0.020656 d : 0.123833 dxz : 0.031027 dyz : 0.019075 dx2y2 : 0.025899 dxy : 0.027177 f0 : 0.000855 f : 0.007092 f+1 : 0.001210 f-1 : 0.000617 f+2 : 0.000788 f-2 : 0.001470 f+3 : 0.001071 f-3 : 0.001080 g0 : 0.000028 g : 0.000438 g+1 : 0.000071 g-1 : 0.000031 g+2 : 0.000026 g-2 : 0.000080 g+3 : 0.000066 g-3 : 0.000045 g+4 : 0.000044 g-4 : 0.000047 6 C s : 3.262610 s : 3.262610 pz : 0.936873 p : 2.822499 px : 0.944324 py : 0.941302 dz2 : 0.016272 d : 0.118515 dxz : 0.030474 dyz : 0.024446 dx2y2 : 0.016561 dxy : 0.030762 f0 : 0.001074 f : 0.006957 f+1 : 0.000852 f-1 : 0.000781 f+2 : 0.000862 f-2 : 0.001467 f+3 : 0.000914 f-3 : 0.001006 g0 : 0.000033 g : 0.000435 g+1 : 0.000046 g-1 : 0.000030 g+2 : 0.000028 g-2 : 0.000091 g+3 : 0.000072 g-3 : 0.000060 g+4 : 0.000038 g-4 : 0.000039 7 C s : 3.223518 s : 3.223518 pz : 0.919472 p : 2.827815 px : 0.974279 py : 0.934064 dz2 : 0.019275 d : 0.112326 dxz : 0.032996 dyz : 0.022233 dx2y2 : 0.012429 dxy : 0.025393 f0 : 0.000905 f : 0.006805 f+1 : 0.000943 f-1 : 0.000925 f+2 : 0.001218 f-2 : 0.001359 f+3 : 0.000715 f-3 : 0.000742 g0 : 0.000027 g : 0.000446 g+1 : 0.000041 g-1 : 0.000032 g+2 : 0.000021 g-2 : 0.000104 g+3 : 0.000082 g-3 : 0.000085 g+4 : 0.000032 g-4 : 0.000021 8 C s : 3.197409 s : 3.197409 pz : 0.942977 p : 2.796623 px : 0.904212 py : 0.949434 dz2 : 0.010333 d : 0.105120 dxz : 0.028073 dyz : 0.009050 dx2y2 : 0.021169 dxy : 0.036495 f0 : 0.000900 f : 0.007859 f+1 : 0.000729 f-1 : 0.000723 f+2 : 0.001669 f-2 : 0.000832 f+3 : 0.000957 f-3 : 0.002050 g0 : 0.000029 g : 0.000472 g+1 : 0.000054 g-1 : 0.000015 g+2 : 0.000028 g-2 : 0.000040 g+3 : 0.000101 g-3 : 0.000028 g+4 : 0.000087 g-4 : 0.000089 9 C s : 3.230558 s : 3.230558 pz : 0.991290 p : 2.927650 px : 0.938620 py : 0.997741 dz2 : 0.002655 d : 0.060871 dxz : 0.018825 dyz : 0.005520 dx2y2 : 0.008022 dxy : 0.025850 f0 : 0.000880 f : 0.005424 f+1 : 0.000360 f-1 : 0.000225 f+2 : 0.001132 f-2 : 0.000774 f+3 : 0.000729 f-3 : 0.001324 g0 : 0.000023 g : 0.000439 g+1 : 0.000053 g-1 : 0.000011 g+2 : 0.000027 g-2 : 0.000025 g+3 : 0.000105 g-3 : 0.000018 g+4 : 0.000089 g-4 : 0.000088 10 H s : 0.853776 s : 0.853776 pz : 0.013176 p : 0.044153 px : 0.016746 py : 0.014230 dz2 : 0.000494 d : 0.003789 dxz : 0.000574 dyz : 0.000756 dx2y2 : 0.001284 dxy : 0.000682 f0 : 0.000001 f : 0.000029 f+1 : 0.000003 f-1 : 0.000004 f+2 : 0.000004 f-2 : 0.000004 f+3 : 0.000002 f-3 : 0.000011 11 H s : 0.859767 s : 0.859767 pz : 0.015318 p : 0.044909 px : 0.017827 py : 0.011765 dz2 : 0.001052 d : 0.003777 dxz : 0.000915 dyz : 0.001087 dx2y2 : 0.000305 dxy : 0.000418 f0 : 0.000011 f : 0.000029 f+1 : 0.000002 f-1 : 0.000005 f+2 : 0.000004 f-2 : 0.000006 f+3 : 0.000001 f-3 : 0.000001 12 H s : 0.855558 s : 0.855558 pz : 0.015928 p : 0.042882 px : 0.015474 py : 0.011481 dz2 : 0.001049 d : 0.003646 dxz : 0.000715 dyz : 0.001111 dx2y2 : 0.000316 dxy : 0.000455 f0 : 0.000011 f : 0.000027 f+1 : 0.000000 f-1 : 0.000005 f+2 : 0.000004 f-2 : 0.000006 f+3 : 0.000000 f-3 : 0.000001 13 H s : 0.876947 s : 0.876947 pz : 0.016348 p : 0.051599 px : 0.017776 py : 0.017475 dz2 : 0.001316 d : 0.004730 dxz : 0.001083 dyz : 0.001068 dx2y2 : 0.000485 dxy : 0.000778 f0 : 0.000011 f : 0.000039 f+1 : 0.000006 f-1 : 0.000006 f+2 : 0.000006 f-2 : 0.000007 f+3 : 0.000002 f-3 : 0.000002 14 H s : 0.857194 s : 0.857194 pz : 0.015426 p : 0.042661 px : 0.015048 py : 0.012187 dz2 : 0.001137 d : 0.003708 dxz : 0.000491 dyz : 0.000789 dx2y2 : 0.000573 dxy : 0.000718 f0 : 0.000007 f : 0.000028 f+1 : 0.000004 f-1 : 0.000003 f+2 : 0.000004 f-2 : 0.000006 f+3 : 0.000002 f-3 : 0.000002 15 H s : 0.855240 s : 0.855240 pz : 0.016436 p : 0.046391 px : 0.017946 py : 0.012009 dz2 : 0.001167 d : 0.003905 dxz : 0.000627 dyz : 0.000792 dx2y2 : 0.000587 dxy : 0.000731 f0 : 0.000008 f : 0.000029 f+1 : 0.000005 f-1 : 0.000003 f+2 : 0.000005 f-2 : 0.000005 f+3 : 0.000002 f-3 : 0.000002 16 H s : 0.845402 s : 0.845402 pz : 0.015121 p : 0.043231 px : 0.015110 py : 0.013000 dz2 : 0.000378 d : 0.003770 dxz : 0.000706 dyz : 0.000733 dx2y2 : 0.001365 dxy : 0.000589 f0 : 0.000002 f : 0.000029 f+1 : 0.000003 f-1 : 0.000003 f+2 : 0.000003 f-2 : 0.000005 f+3 : 0.000004 f-3 : 0.000008 17 H s : 0.837344 s : 0.837344 pz : 0.014023 p : 0.040554 px : 0.015624 py : 0.010907 dz2 : 0.000551 d : 0.004148 dxz : 0.000717 dyz : 0.000848 dx2y2 : 0.001164 dxy : 0.000868 f0 : 0.000002 f : 0.000037 f+1 : 0.000004 f-1 : 0.000006 f+2 : 0.000004 f-2 : 0.000007 f+3 : 0.000003 f-3 : 0.000011 18 H s : 0.831462 s : 0.831462 pz : 0.010358 p : 0.038954 px : 0.014499 py : 0.014097 dz2 : 0.001083 d : 0.003994 dxz : 0.000928 dyz : 0.000908 dx2y2 : 0.000424 dxy : 0.000651 f0 : 0.000010 f : 0.000036 f+1 : 0.000006 f-1 : 0.000005 f+2 : 0.000007 f-2 : 0.000006 f+3 : 0.000001 f-3 : 0.000001 19 H s : 0.830266 s : 0.830266 pz : 0.014095 p : 0.040235 px : 0.015430 py : 0.010710 dz2 : 0.000763 d : 0.004094 dxz : 0.000734 dyz : 0.000662 dx2y2 : 0.001159 dxy : 0.000777 f0 : 0.000001 f : 0.000037 f+1 : 0.000005 f-1 : 0.000007 f+2 : 0.000006 f-2 : 0.000004 f+3 : 0.000004 f-3 : 0.000009 20 H s : 0.846459 s : 0.846459 pz : 0.012318 p : 0.038658 px : 0.012911 py : 0.013429 dz2 : 0.001242 d : 0.004046 dxz : 0.000530 dyz : 0.000697 dx2y2 : 0.000666 dxy : 0.000911 f0 : 0.000006 f : 0.000037 f+1 : 0.000006 f-1 : 0.000004 f+2 : 0.000007 f-2 : 0.000006 f+3 : 0.000004 f-3 : 0.000004 21 H s : 0.857850 s : 0.857850 pz : 0.014251 p : 0.038313 px : 0.012927 py : 0.011135 dz2 : 0.000482 d : 0.004192 dxz : 0.000879 dyz : 0.000918 dx2y2 : 0.001410 dxy : 0.000504 f0 : 0.000003 f : 0.000038 f+1 : 0.000004 f-1 : 0.000005 f+2 : 0.000006 f-2 : 0.000007 f+3 : 0.000005 f-3 : 0.000009 22 H s : 0.853062 s : 0.853062 pz : 0.011093 p : 0.043345 px : 0.018512 py : 0.013739 dz2 : 0.001128 d : 0.004246 dxz : 0.000704 dyz : 0.000608 dx2y2 : 0.000931 dxy : 0.000874 f0 : 0.000003 f : 0.000038 f+1 : 0.000007 f-1 : 0.000005 f+2 : 0.000010 f-2 : 0.000004 f+3 : 0.000005 f-3 : 0.000003 23 H s : 0.869419 s : 0.869419 pz : 0.014974 p : 0.044451 px : 0.013886 py : 0.015590 dz2 : 0.000758 d : 0.003740 dxz : 0.000643 dyz : 0.000592 dx2y2 : 0.001073 dxy : 0.000673 f0 : -0.000000 f : 0.000028 f+1 : 0.000005 f-1 : 0.000007 f+2 : 0.000005 f-2 : 0.000002 f+3 : 0.000004 f-3 : 0.000005 24 H s : 0.864860 s : 0.864860 pz : 0.017364 p : 0.044405 px : 0.011219 py : 0.015823 dz2 : 0.000757 d : 0.003745 dxz : 0.000616 dyz : 0.000657 dx2y2 : 0.001097 dxy : 0.000619 f0 : 0.000000 f : 0.000028 f+1 : 0.000006 f-1 : 0.000007 f+2 : 0.000006 f-2 : 0.000002 f+3 : 0.000004 f-3 : 0.000004 25 H s : 0.850090 s : 0.850090 pz : 0.017081 p : 0.044316 px : 0.011514 py : 0.015720 dz2 : 0.000819 d : 0.003771 dxz : 0.000571 dyz : 0.000680 dx2y2 : 0.001009 dxy : 0.000691 f0 : 0.000000 f : 0.000028 f+1 : 0.000005 f-1 : 0.000008 f+2 : 0.000006 f-2 : 0.000002 f+3 : 0.000003 f-3 : 0.000005 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.256059 1 C : 0.084162 2 C : -0.065677 3 C : 0.091522 4 C : 0.251930 5 C : 0.135264 6 C : 0.148088 7 C : 0.119332 8 C : 0.070037 9 C : 0.247059 10 H : -0.109531 11 H : -0.107473 12 H : -0.076167 13 H : -0.055327 14 H : -0.081077 15 H : -0.111021 16 H : -0.108833 17 H : -0.061628 18 H : -0.058419 19 H : -0.065618 20 H : -0.063658 21 H : -0.062262 22 H : -0.067460 23 H : -0.088486 24 H : -0.109154 25 H : -0.111661 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.621737 s : 2.621737 pz : 0.926769 p : 2.754573 px : 0.854436 py : 0.973369 dz2 : 0.080335 d : 0.334828 dxz : 0.038652 dyz : 0.088216 dx2y2 : 0.048133 dxy : 0.079492 f0 : 0.002170 f : 0.031043 f+1 : 0.002207 f-1 : 0.009129 f+2 : 0.004542 f-2 : 0.004413 f+3 : 0.005950 f-3 : 0.002632 g0 : 0.000106 g : 0.001760 g+1 : 0.000137 g-1 : 0.000229 g+2 : 0.000353 g-2 : 0.000044 g+3 : 0.000310 g-3 : 0.000133 g+4 : 0.000238 g-4 : 0.000209 1 C s : 2.607512 s : 2.607512 pz : 0.921614 p : 2.714648 px : 0.825999 py : 0.967034 dz2 : 0.106825 d : 0.543127 dxz : 0.076857 dyz : 0.120344 dx2y2 : 0.115635 dxy : 0.123466 f0 : 0.003149 f : 0.048098 f+1 : 0.003891 f-1 : 0.012469 f+2 : 0.006089 f-2 : 0.007206 f+3 : 0.008014 f-3 : 0.007279 g0 : 0.000187 g : 0.002453 g+1 : 0.000164 g-1 : 0.000238 g+2 : 0.000388 g-2 : 0.000167 g+3 : 0.000365 g-3 : 0.000213 g+4 : 0.000398 g-4 : 0.000334 2 C s : 2.540152 s : 2.540152 pz : 0.918083 p : 2.753915 px : 0.916882 py : 0.918951 dz2 : 0.128643 d : 0.701320 dxz : 0.150585 dyz : 0.118763 dx2y2 : 0.130968 dxy : 0.172362 f0 : 0.008269 f : 0.068227 f+1 : 0.009244 f-1 : 0.008531 f+2 : 0.007792 f-2 : 0.011112 f+3 : 0.009809 f-3 : 0.013470 g0 : 0.000177 g : 0.002063 g+1 : 0.000246 g-1 : 0.000155 g+2 : 0.000130 g-2 : 0.000264 g+3 : 0.000276 g-3 : 0.000222 g+4 : 0.000263 g-4 : 0.000330 3 C s : 2.610220 s : 2.610220 pz : 0.877312 p : 2.715378 px : 0.858785 py : 0.979281 dz2 : 0.066791 d : 0.533663 dxz : 0.079744 dyz : 0.120333 dx2y2 : 0.126561 dxy : 0.140234 f0 : 0.003489 f : 0.046750 f+1 : 0.002631 f-1 : 0.009407 f+2 : 0.005640 f-2 : 0.007521 f+3 : 0.010075 f-3 : 0.007987 g0 : 0.000267 g : 0.002466 g+1 : 0.000144 g-1 : 0.000244 g+2 : 0.000337 g-2 : 0.000103 g+3 : 0.000368 g-3 : 0.000249 g+4 : 0.000344 g-4 : 0.000410 4 C s : 2.619417 s : 2.619417 pz : 0.889749 p : 2.758406 px : 0.886708 py : 0.981949 dz2 : 0.048895 d : 0.337334 dxz : 0.041694 dyz : 0.084069 dx2y2 : 0.057974 dxy : 0.104701 f0 : 0.001929 f : 0.031148 f+1 : 0.001618 f-1 : 0.007359 f+2 : 0.004433 f-2 : 0.004521 f+3 : 0.007468 f-3 : 0.003820 g0 : 0.000188 g : 0.001764 g+1 : 0.000101 g-1 : 0.000193 g+2 : 0.000316 g-2 : 0.000037 g+3 : 0.000292 g-3 : 0.000199 g+4 : 0.000211 g-4 : 0.000227 5 C s : 2.532044 s : 2.532044 pz : 0.909517 p : 2.727144 px : 0.905009 py : 0.912618 dz2 : 0.099924 d : 0.552387 dxz : 0.128624 dyz : 0.089662 dx2y2 : 0.095502 dxy : 0.138674 f0 : 0.006673 f : 0.051763 f+1 : 0.007860 f-1 : 0.005762 f+2 : 0.006830 f-2 : 0.008371 f+3 : 0.008096 f-3 : 0.008171 g0 : 0.000085 g : 0.001397 g+1 : 0.000218 g-1 : 0.000121 g+2 : 0.000107 g-2 : 0.000156 g+3 : 0.000207 g-3 : 0.000161 g+4 : 0.000128 g-4 : 0.000214 6 C s : 2.539205 s : 2.539205 pz : 0.896650 p : 2.712685 px : 0.911716 py : 0.904319 dz2 : 0.079881 d : 0.547750 dxz : 0.137424 dyz : 0.115826 dx2y2 : 0.082580 dxy : 0.132039 f0 : 0.008099 f : 0.050910 f+1 : 0.006422 f-1 : 0.006170 f+2 : 0.007064 f-2 : 0.008592 f+3 : 0.006807 f-3 : 0.007755 g0 : 0.000138 g : 0.001362 g+1 : 0.000147 g-1 : 0.000151 g+2 : 0.000164 g-2 : 0.000151 g+3 : 0.000169 g-3 : 0.000130 g+4 : 0.000119 g-4 : 0.000194 7 C s : 2.540148 s : 2.540148 pz : 0.903455 p : 2.739282 px : 0.922513 py : 0.913314 dz2 : 0.092631 d : 0.547487 dxz : 0.134762 dyz : 0.124529 dx2y2 : 0.062457 dxy : 0.133108 f0 : 0.007763 f : 0.052329 f+1 : 0.007079 f-1 : 0.007524 f+2 : 0.008519 f-2 : 0.007971 f+3 : 0.006644 f-3 : 0.006829 g0 : 0.000143 g : 0.001422 g+1 : 0.000173 g-1 : 0.000149 g+2 : 0.000174 g-2 : 0.000182 g+3 : 0.000157 g-3 : 0.000211 g+4 : 0.000113 g-4 : 0.000120 8 C s : 2.612353 s : 2.612353 pz : 0.830822 p : 2.727836 px : 1.024283 py : 0.872731 dz2 : 0.053384 d : 0.539581 dxz : 0.135441 dyz : 0.058416 dx2y2 : 0.118431 dxy : 0.173909 f0 : 0.005076 f : 0.047751 f+1 : 0.004908 f-1 : 0.003914 f+2 : 0.008932 f-2 : 0.004256 f+3 : 0.006471 f-3 : 0.014194 g0 : 0.000234 g : 0.002442 g+1 : 0.000347 g-1 : 0.000090 g+2 : 0.000113 g-2 : 0.000352 g+3 : 0.000393 g-3 : 0.000173 g+4 : 0.000297 g-4 : 0.000443 9 C s : 2.625266 s : 2.625266 pz : 0.851235 p : 2.757893 px : 1.006208 py : 0.900450 dz2 : 0.019689 d : 0.336994 dxz : 0.092579 dyz : 0.023173 dx2y2 : 0.069122 dxy : 0.132431 f0 : 0.004448 f : 0.031026 f+1 : 0.002515 f-1 : 0.000856 f+2 : 0.005398 f-2 : 0.002678 f+3 : 0.005075 f-3 : 0.010057 g0 : 0.000150 g : 0.001762 g+1 : 0.000323 g-1 : 0.000031 g+2 : 0.000086 g-2 : 0.000215 g+3 : 0.000314 g-3 : 0.000029 g+4 : 0.000218 g-4 : 0.000396 10 H s : 0.812784 s : 0.812784 pz : 0.068062 p : 0.237333 px : 0.083690 py : 0.085581 dz2 : 0.008456 d : 0.057825 dxz : 0.008174 dyz : 0.011301 dx2y2 : 0.017396 dxy : 0.012499 f0 : 0.000111 f : 0.001590 f+1 : 0.000155 f-1 : 0.000247 f+2 : 0.000149 f-2 : 0.000268 f+3 : 0.000257 f-3 : 0.000403 11 H s : 0.807473 s : 0.807473 pz : 0.104668 p : 0.240057 px : 0.077723 py : 0.057666 dz2 : 0.017650 d : 0.058359 dxz : 0.014443 dyz : 0.016576 dx2y2 : 0.004357 dxy : 0.005333 f0 : 0.000448 f : 0.001584 f+1 : 0.000285 f-1 : 0.000301 f+2 : 0.000223 f-2 : 0.000264 f+3 : 0.000030 f-3 : 0.000033 12 H s : 0.787867 s : 0.787867 pz : 0.103385 p : 0.227453 px : 0.071444 py : 0.052625 dz2 : 0.017481 d : 0.059236 dxz : 0.015395 dyz : 0.016193 dx2y2 : 0.004583 dxy : 0.005584 f0 : 0.000433 f : 0.001611 f+1 : 0.000310 f-1 : 0.000288 f+2 : 0.000234 f-2 : 0.000276 f+3 : 0.000032 f-3 : 0.000037 13 H s : 0.751287 s : 0.751287 pz : 0.100451 p : 0.237548 px : 0.071087 py : 0.066010 dz2 : 0.019637 d : 0.064794 dxz : 0.016572 dyz : 0.015728 dx2y2 : 0.004993 dxy : 0.007864 f0 : 0.000448 f : 0.001698 f+1 : 0.000335 f-1 : 0.000278 f+2 : 0.000254 f-2 : 0.000291 f+3 : 0.000047 f-3 : 0.000045 14 H s : 0.791085 s : 0.791085 pz : 0.089368 p : 0.228975 px : 0.084744 py : 0.054863 dz2 : 0.015547 d : 0.059400 dxz : 0.013323 dyz : 0.011704 dx2y2 : 0.008880 dxy : 0.009945 f0 : 0.000266 f : 0.001617 f+1 : 0.000336 f-1 : 0.000137 f+2 : 0.000311 f-2 : 0.000333 f+3 : 0.000120 f-3 : 0.000114 15 H s : 0.802851 s : 0.802851 pz : 0.094859 p : 0.247958 px : 0.089904 py : 0.063195 dz2 : 0.016006 d : 0.058619 dxz : 0.012139 dyz : 0.012274 dx2y2 : 0.008579 dxy : 0.009622 f0 : 0.000277 f : 0.001593 f+1 : 0.000304 f-1 : 0.000166 f+2 : 0.000308 f-2 : 0.000317 f+3 : 0.000119 f-3 : 0.000101 16 H s : 0.811203 s : 0.811203 pz : 0.068623 p : 0.237956 px : 0.088437 py : 0.080897 dz2 : 0.007046 d : 0.058076 dxz : 0.009760 dyz : 0.010057 dx2y2 : 0.018751 dxy : 0.012463 f0 : 0.000131 f : 0.001598 f+1 : 0.000159 f-1 : 0.000182 f+2 : 0.000123 f-2 : 0.000293 f+3 : 0.000335 f-3 : 0.000375 17 H s : 0.762265 s : 0.762265 pz : 0.068355 p : 0.235096 px : 0.072685 py : 0.094055 dz2 : 0.008576 d : 0.062608 dxz : 0.008674 dyz : 0.012786 dx2y2 : 0.017961 dxy : 0.014611 f0 : 0.000115 f : 0.001659 f+1 : 0.000142 f-1 : 0.000257 f+2 : 0.000164 f-2 : 0.000275 f+3 : 0.000254 f-3 : 0.000453 18 H s : 0.762637 s : 0.762637 pz : 0.096158 p : 0.231570 px : 0.069459 py : 0.065953 dz2 : 0.018722 d : 0.062552 dxz : 0.015379 dyz : 0.015725 dx2y2 : 0.005088 dxy : 0.007638 f0 : 0.000419 f : 0.001661 f+1 : 0.000298 f-1 : 0.000291 f+2 : 0.000261 f-2 : 0.000299 f+3 : 0.000047 f-3 : 0.000046 19 H s : 0.766409 s : 0.766409 pz : 0.070100 p : 0.235328 px : 0.076610 py : 0.088618 dz2 : 0.009856 d : 0.062228 dxz : 0.009437 dyz : 0.013210 dx2y2 : 0.016314 dxy : 0.013411 f0 : 0.000095 f : 0.001653 f+1 : 0.000173 f-1 : 0.000283 f+2 : 0.000250 f-2 : 0.000280 f+3 : 0.000210 f-3 : 0.000361 20 H s : 0.770437 s : 0.770437 pz : 0.083091 p : 0.229435 px : 0.079865 py : 0.066480 dz2 : 0.017357 d : 0.062129 dxz : 0.013022 dyz : 0.010690 dx2y2 : 0.009386 dxy : 0.011674 f0 : 0.000233 f : 0.001656 f+1 : 0.000366 f-1 : 0.000176 f+2 : 0.000321 f-2 : 0.000291 f+3 : 0.000142 f-3 : 0.000128 21 H s : 0.769165 s : 0.769165 pz : 0.065564 p : 0.229064 px : 0.077772 py : 0.085728 dz2 : 0.007713 d : 0.062368 dxz : 0.010530 dyz : 0.012137 dx2y2 : 0.019019 dxy : 0.012970 f0 : 0.000121 f : 0.001666 f+1 : 0.000159 f-1 : 0.000206 f+2 : 0.000213 f-2 : 0.000287 f+3 : 0.000307 f-3 : 0.000373 22 H s : 0.764037 s : 0.764037 pz : 0.080020 p : 0.239602 px : 0.085673 py : 0.073910 dz2 : 0.014853 d : 0.062179 dxz : 0.012088 dyz : 0.011304 dx2y2 : 0.011722 dxy : 0.012213 f0 : 0.000142 f : 0.001642 f+1 : 0.000301 f-1 : 0.000228 f+2 : 0.000347 f-2 : 0.000271 f+3 : 0.000204 f-3 : 0.000150 23 H s : 0.793023 s : 0.793023 pz : 0.075879 p : 0.234586 px : 0.071395 py : 0.087312 dz2 : 0.010673 d : 0.059268 dxz : 0.009453 dyz : 0.011677 dx2y2 : 0.015421 dxy : 0.012043 f0 : 0.000085 f : 0.001609 f+1 : 0.000185 f-1 : 0.000274 f+2 : 0.000308 f-2 : 0.000244 f+3 : 0.000213 f-3 : 0.000300 24 H s : 0.810862 s : 0.810862 pz : 0.079145 p : 0.238551 px : 0.070595 py : 0.088811 dz2 : 0.010682 d : 0.058158 dxz : 0.009534 dyz : 0.010364 dx2y2 : 0.015770 dxy : 0.011809 f0 : 0.000079 f : 0.001582 f+1 : 0.000210 f-1 : 0.000247 f+2 : 0.000281 f-2 : 0.000237 f+3 : 0.000232 f-3 : 0.000296 25 H s : 0.814418 s : 0.814418 pz : 0.080742 p : 0.237882 px : 0.065428 py : 0.091711 dz2 : 0.011235 d : 0.057772 dxz : 0.008851 dyz : 0.011171 dx2y2 : 0.014408 dxy : 0.012107 f0 : 0.000083 f : 0.001589 f+1 : 0.000170 f-1 : 0.000301 f+2 : 0.000290 f-2 : 0.000248 f+3 : 0.000201 f-3 : 0.000295 ***************************** * 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 6.2367 6.0000 -0.2367 3.9050 3.9050 -0.0000 1 C 6.1249 6.0000 -0.1249 3.9040 3.9040 0.0000 2 C 5.9388 6.0000 0.0612 3.8507 3.8507 -0.0000 3 C 6.1213 6.0000 -0.1213 3.9150 3.9150 0.0000 4 C 6.2379 6.0000 -0.2379 3.9152 3.9152 0.0000 5 C 6.2285 6.0000 -0.2285 3.8326 3.8326 -0.0000 6 C 6.2110 6.0000 -0.2110 3.7771 3.7771 0.0000 7 C 6.1709 6.0000 -0.1709 3.9211 3.9211 0.0000 8 C 6.1075 6.0000 -0.1075 3.9115 3.9115 -0.0000 9 C 6.2249 6.0000 -0.2249 3.9206 3.9206 0.0000 10 H 0.9017 1.0000 0.0983 1.0280 1.0280 0.0000 11 H 0.9085 1.0000 0.0915 1.0374 1.0374 -0.0000 12 H 0.9021 1.0000 0.0979 1.0335 1.0335 0.0000 13 H 0.9333 1.0000 0.0667 1.0441 1.0441 -0.0000 14 H 0.9036 1.0000 0.0964 1.0350 1.0350 0.0000 15 H 0.9056 1.0000 0.0944 1.0380 1.0380 0.0000 16 H 0.8924 1.0000 0.1076 1.0210 1.0210 -0.0000 17 H 0.8821 1.0000 0.1179 1.0102 1.0102 -0.0000 18 H 0.8744 1.0000 0.1256 1.0065 1.0065 -0.0000 19 H 0.8746 1.0000 0.1254 1.0011 1.0011 -0.0000 20 H 0.8892 1.0000 0.1108 1.0144 1.0144 0.0000 21 H 0.9004 1.0000 0.0996 1.0095 1.0095 0.0000 22 H 0.9007 1.0000 0.0993 1.0090 1.0090 0.0000 23 H 0.9176 1.0000 0.0824 1.0354 1.0354 -0.0000 24 H 0.9130 1.0000 0.0870 1.0447 1.0447 0.0000 25 H 0.8982 1.0000 0.1018 1.0249 1.0249 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8456 B( 0-C , 10-H ) : 0.9929 B( 0-C , 11-H ) : 0.9933 B( 1-C , 2-C ) : 0.9590 B( 1-C , 12-H ) : 0.9860 B( 2-C , 3-C ) : 0.9885 B( 2-C , 5-C ) : 0.9093 B( 2-C , 13-H ) : 0.9506 B( 3-C , 4-C ) : 1.8557 B( 3-C , 14-H ) : 0.9855 B( 4-C , 15-H ) : 0.9870 B( 4-C , 16-H ) : 0.9838 B( 5-C , 6-C ) : 0.9181 B( 5-C , 17-H ) : 0.9665 B( 5-C , 18-H ) : 0.9700 B( 6-C , 7-C ) : 0.9347 B( 6-C , 19-H ) : 0.9739 B( 6-C , 20-H ) : 0.9704 B( 7-C , 8-C ) : 1.0076 B( 7-C , 21-H ) : 0.9678 B( 7-C , 22-H ) : 0.9568 B( 8-C , 9-C ) : 1.8569 B( 8-C , 23-H ) : 0.9890 B( 9-C , 24-H ) : 0.9937 B( 9-C , 25-H ) : 0.9892 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 2 min 4 sec Total time .... 124.599 sec Sum of individual times .... 118.406 sec ( 95.0%) SCF preparation .... 0.731 sec ( 0.6%) Fock matrix formation .... 103.753 sec ( 83.3%) Startup .... 0.376 sec ( 0.4% of F) Split-RI-J .... 86.250 sec ( 83.1% of F) XC integration .... 21.223 sec ( 20.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.552 sec ( 12.0% of XC) Density eval. .... 7.344 sec ( 34.6% of XC) XC-Functional eval. .... 0.086 sec ( 0.4% of XC) XC-Potential eval. .... 8.307 sec ( 39.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.326 sec ( 1.1%) Total Energy calculation .... 0.574 sec ( 0.5%) Population analysis .... 0.588 sec ( 0.5%) Orbital Transformation .... 1.220 sec ( 1.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 5.248 sec ( 4.2%) SOSCF solution .... 4.966 sec ( 4.0%) Finished LeanSCF after 124.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 229.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 26 Number of basis functions ... 1538 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 ( 16 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 16 nuclei) Geometric perturbations ... NO ( 26 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.1362, -0.0392, 0.1883) 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 ( 7.9 sec) Calculating integrals ... SD/FC/EFG integrals done ( 6.9 sec) Property integrals calculated in 15.1 sec Maximum memory used throughout the entire PROPINT-calculation: 239.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -390.247459615845 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 26 Number of basis functions ... 1538 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 ... -0.136173 -0.039234 0.188270 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 78 perturbations) Nucleus-orbit perturbations ... YES ( 39 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 91 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 39 Total number of triplet perturbations ... 91 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 ... 1538 Dimension of the CPSCF-problem ... 57000 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 39 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.1349e-17 ( 3.9 sec 39/ 39 done) CP-SCF equations solved in 3.9 sec Response densities calculated in 2.5 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1538 Dimension of the CPSCF-problem ... 57000 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 91 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.8414e-01 ( 51.2 sec 0/ 91 done) ITERATION 1: ||err||_max = 8.2762e-02 ( 54.6 sec 0/ 91 done) ITERATION 2: ||err||_max = 2.2439e-02 ( 50.3 sec 0/ 91 done) ITERATION 3: ||err||_max = 2.0844e-03 ( 52.2 sec 0/ 91 done) ITERATION 4: ||err||_max = 2.7508e-04 ( 69.7 sec 79/ 91 done) ITERATION 5: ||err||_max = 2.6015e-05 ( 8.2 sec 91/ 91 done) CP-SCF equations solved in 286.3 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 3499.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 26 Number of basis functions ... 1538 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 ... -0.136173 -0.039234 0.188270 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 ( 16 nuclei, 82 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 : -390.2474596158451163 Eh Basis : AO X Y Z Electronic contribution: -1.985405195 -0.471774591 -0.801137543 Nuclear contribution : 1.918752499 0.552825192 0.904768192 ----------------------------------------- Total Dipole Moment : -0.066652696 0.081050601 0.103630650 ----------------------------------------- Magnitude (a.u.) : 0.147482519 Magnitude (Debye) : 0.374870771 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.057249 0.024550 0.019888 Rotational constants in MHz : 1716.290174 735.994589 596.213126 Dipole components along the rotational axes: x,y,z [a.u.] : 0.056108 0.096121 0.096767 x,y,z [Debye]: 0.142615 0.244319 0.245962 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 82 ---- Number of nuclear pairs to calculate DSO terms: 82 Number of nuclear pairs to calculate PSO terms: 82 Number of nuclear pairs to calculate FC terms: 82 Number of nuclear pairs to calculate SD terms: 82 Number of nuclear pairs to calculate SD/FC terms: 82 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 1.0 sec) Processing PSO nuclear pairs ... done ( 3.8 sec) Processing SD/FC nuclear pairs ... done ( 8.8 sec) ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8793 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9241 -4.5533 -3.9662 0.0309 -7.1792 0.5568 -7.6240 7.9828 -0.5357 Paramagnetic contribution to J (Hz): 2.1296 3.3529 2.6053 -0.6079 7.1829 -0.5951 5.7691 -7.0105 1.5311 Fermi-contact contribution to J (Hz): 2.8197 0.0000 0.0000 0.0000 2.8197 0.0000 0.0000 0.0000 2.8197 Spin-dipolar contribution to J (Hz): 0.0796 -0.7152 0.1455 0.2793 0.5719 -1.0290 -0.6203 0.5682 0.3878 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.6685 1.5587 1.8166 1.5587 -1.3073 1.2870 1.8166 1.2870 -0.3609 Total spin-spin coupling tensor J (Hz): 4.7732 -0.3568 0.6013 1.2610 2.0880 0.2196 -0.6586 2.8275 3.8421 Diagonalized JT*J matrix: J[10,11](DSO) -8.268 -6.448 5.077 iso= -3.213 J[10,11](PSO) 8.284 5.263 -2.704 iso= 3.615 J[10,11](FC) 2.820 2.820 2.820 iso= 2.820 J[10,11](SD) 0.718 -0.166 0.488 iso= 0.346 J[10,11](SD/FC) -2.163 3.500 -1.337 iso= 0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 1.391 4.969 4.344 iso= 3.568 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4660 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3251 1.9817 -0.3108 -1.6275 1.9862 -0.0647 2.4481 -5.6816 -0.9460 Paramagnetic contribution to J (Hz): 1.5865 -2.0770 0.7919 1.8184 -1.5215 -0.9603 -2.1759 5.1123 0.4824 Fermi-contact contribution to J (Hz): 10.3657 0.0000 0.0000 0.0000 10.3657 0.0000 0.0000 0.0000 10.3657 Spin-dipolar contribution to J (Hz): -0.1119 0.1631 -0.2123 -0.2637 0.0741 0.2510 0.1219 -0.4472 -0.0258 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1513 0.0314 -0.0761 0.0314 -0.2252 0.2679 -0.0761 0.2679 0.0739 Total spin-spin coupling tensor J (Hz): 9.6665 0.0992 0.1926 -0.0414 10.6794 -0.5062 0.3181 -0.7487 9.9503 Diagonalized JT*J matrix: J[10,12](DSO) -3.538 -1.512 3.765 iso= -0.428 J[10,12](PSO) 2.344 1.033 -2.829 iso= 0.182 J[10,12](FC) 10.366 10.366 10.366 iso= 10.366 J[10,12](SD) -0.034 -0.166 0.136 iso= -0.021 J[10,12](SD/FC) 0.249 0.140 -0.389 iso= 0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 9.386 9.862 11.048 iso= 10.099 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7217 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1927 -2.2148 -0.5844 -1.2542 -0.8748 0.6437 -1.5102 2.4017 -2.0638 Paramagnetic contribution to J (Hz): 1.1147 2.0469 0.6216 1.1080 0.9656 -0.6135 1.5140 -2.3166 1.8390 Fermi-contact contribution to J (Hz): 0.0551 0.0000 0.0000 0.0000 0.0551 0.0000 0.0000 0.0000 0.0551 Spin-dipolar contribution to J (Hz): 0.0046 0.0447 -0.0255 -0.0297 0.0136 0.0490 0.0315 -0.0754 0.0116 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0838 0.2295 0.2173 0.2295 -0.1075 -0.0093 0.2173 -0.0093 0.0237 Total spin-spin coupling tensor J (Hz): 0.0655 0.1063 0.2290 0.0536 0.0521 0.0699 0.2526 0.0003 -0.1344 Diagonalized JT*J matrix: J[10,13](DSO) -1.610 -2.607 0.086 iso= -1.377 J[10,13](PSO) 1.671 2.463 -0.215 iso= 1.306 J[10,13](FC) 0.055 0.055 0.055 iso= 0.055 J[10,13](SD) 0.020 0.010 0.001 iso= 0.010 J[10,13](SD/FC) -0.126 0.331 -0.205 iso= -0.000 --------------- --------------- --------------- --------------- J[10,13](Total) 0.010 0.252 -0.279 iso= -0.006 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2762 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4892 1.2532 0.1773 -0.9435 0.5572 0.4763 -0.5197 1.6511 -0.7957 Paramagnetic contribution to J (Hz): 1.4138 -1.2336 -0.1776 0.9324 -0.4251 -0.4039 0.5023 -1.5988 0.7240 Fermi-contact contribution to J (Hz): 0.0817 0.0000 0.0000 0.0000 0.0817 0.0000 0.0000 0.0000 0.0817 Spin-dipolar contribution to J (Hz): -0.0118 0.0082 -0.0011 0.0299 0.0289 -0.0050 0.0030 -0.0283 0.0335 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0070 -0.0338 -0.0037 -0.0338 -0.0802 0.0532 -0.0037 0.0532 0.0732 Total spin-spin coupling tensor J (Hz): 0.0015 -0.0059 -0.0051 -0.0149 0.1625 0.1206 -0.0180 0.0772 0.1167 Diagonalized JT*J matrix: J[10,14](DSO) -1.554 -1.144 0.970 iso= -0.576 J[10,14](PSO) 1.474 1.110 -0.871 iso= 0.571 J[10,14](FC) 0.082 0.082 0.082 iso= 0.082 J[10,14](SD) -0.011 0.050 0.011 iso= 0.017 J[10,14](SD/FC) 0.010 -0.059 0.049 iso= 0.000 --------------- --------------- --------------- --------------- J[10,14](Total) 0.001 0.039 0.241 iso= 0.094 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7698 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2768 -0.4626 -0.1703 -1.0612 0.1210 -0.0142 1.1168 -1.7778 -1.2161 Paramagnetic contribution to J (Hz): 1.2582 0.3911 0.2052 0.9753 -0.0599 -0.0446 -1.0892 1.7262 1.1720 Fermi-contact contribution to J (Hz): 0.0359 0.0000 0.0000 0.0000 0.0359 0.0000 0.0000 0.0000 0.0359 Spin-dipolar contribution to J (Hz): 0.0055 -0.0003 0.0103 0.0115 -0.0205 0.0025 -0.0208 0.0182 -0.0362 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0017 0.0284 -0.0053 0.0284 0.0165 0.0153 -0.0053 0.0153 -0.0147 Total spin-spin coupling tensor J (Hz): 0.0210 -0.0434 0.0400 -0.0460 0.0929 -0.0410 0.0016 -0.0180 -0.0591 Diagonalized JT*J matrix: J[10,18](DSO) -1.621 -1.670 0.920 iso= -0.791 J[10,18](PSO) 1.556 1.607 -0.793 iso= 0.790 J[10,18](FC) 0.036 0.036 0.036 iso= 0.036 J[10,18](SD) 0.005 -0.023 -0.033 iso= -0.017 J[10,18](SD/FC) 0.022 0.003 -0.025 iso= 0.000 --------------- --------------- --------------- --------------- J[10,18](Total) -0.002 -0.047 0.104 iso= 0.018 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8398 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7808 -1.3450 -0.2688 0.4408 -0.2995 0.3582 1.4834 -1.4896 0.0575 Paramagnetic contribution to J (Hz): -0.6746 1.2255 0.3656 -0.5559 0.2383 -0.4066 -1.3561 1.4261 -0.0941 Fermi-contact contribution to J (Hz): -0.0100 0.0000 0.0000 0.0000 -0.0100 0.0000 0.0000 0.0000 -0.0100 Spin-dipolar contribution to J (Hz): 0.0129 0.0096 -0.0015 0.0043 0.0188 -0.0299 0.0085 -0.0400 0.0395 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0851 -0.0278 0.0148 -0.0278 -0.0138 -0.0052 0.0148 -0.0052 -0.0712 Total spin-spin coupling tensor J (Hz): 0.1941 -0.1377 0.1101 -0.1386 -0.0662 -0.0835 0.1506 -0.1087 -0.0783 Diagonalized JT*J matrix: J[10,19](DSO) -0.113 -0.597 1.249 iso= 0.180 J[10,19](PSO) 0.006 0.499 -1.035 iso= -0.177 J[10,19](FC) -0.010 -0.010 -0.010 iso= -0.010 J[10,19](SD) 0.054 -0.002 0.019 iso= 0.024 J[10,19](SD/FC) -0.034 -0.051 0.085 iso= 0.000 --------------- --------------- --------------- --------------- J[10,19](Total) -0.097 -0.161 0.308 iso= 0.017 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0093 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6852 -1.6172 -0.5218 0.4110 -0.6190 0.1347 -0.9419 0.6404 -0.3205 Paramagnetic contribution to J (Hz): -0.5241 1.5131 0.4957 -0.4860 0.5398 -0.1211 0.9018 -0.6094 0.2174 Fermi-contact contribution to J (Hz): 0.0117 0.0000 0.0000 0.0000 0.0117 0.0000 0.0000 0.0000 0.0117 Spin-dipolar contribution to J (Hz): -0.0338 0.0129 -0.0059 0.0004 -0.0216 0.0116 0.0311 0.0121 -0.0211 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1025 -0.0185 -0.0804 -0.0185 0.0524 0.0265 -0.0804 0.0265 0.0501 Total spin-spin coupling tensor J (Hz): 0.0365 -0.1097 -0.1124 -0.0931 -0.0368 0.0517 -0.0893 0.0696 -0.0623 Diagonalized JT*J matrix: J[10,22](DSO) -0.620 -0.610 0.976 iso= -0.085 J[10,22](PSO) 0.538 0.591 -0.896 iso= 0.078 J[10,22](FC) 0.012 0.012 0.012 iso= 0.012 J[10,22](SD) -0.030 -0.018 -0.029 iso= -0.025 J[10,22](SD/FC) 0.004 -0.090 0.086 iso= 0.000 --------------- --------------- --------------- --------------- J[10,22](Total) -0.096 -0.115 0.149 iso= -0.021 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1140 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.5365 1.6547 -2.3202 1.1193 -4.5191 -2.1910 -1.8074 -2.8854 0.2410 Paramagnetic contribution to J (Hz): 3.9996 -1.4905 2.5612 -1.0183 4.4408 1.8519 2.1071 2.4543 -0.6742 Fermi-contact contribution to J (Hz): 17.8810 0.0000 0.0000 0.0000 17.8810 0.0000 0.0000 0.0000 17.8810 Spin-dipolar contribution to J (Hz): 0.1136 -0.1905 -0.1182 -0.1799 0.3805 -0.0366 -0.1148 -0.0288 0.1728 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4195 0.4599 -0.3599 0.4599 -1.1028 0.4615 -0.3599 0.4615 0.6833 Total spin-spin coupling tensor J (Hz): 17.8772 0.4336 -0.2370 0.3810 17.0803 0.0858 -0.1749 0.0016 18.3039 Diagonalized JT*J matrix: J[11,12](DSO) -5.243 -5.071 1.500 iso= -2.938 J[11,12](PSO) 5.071 4.768 -2.073 iso= 2.589 J[11,12](FC) 17.881 17.881 17.881 iso= 17.881 J[11,12](SD) 0.469 -0.045 0.244 iso= 0.222 J[11,12](SD/FC) -1.279 0.431 0.848 iso= -0.000 --------------- --------------- --------------- --------------- J[11,12](Total) 16.899 17.964 18.399 iso= 17.754 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4273 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.7527 -2.2866 1.8811 0.4898 3.6093 -2.2336 -0.5240 2.6156 0.6908 Paramagnetic contribution to J (Hz): -1.9931 1.8420 -1.7551 -0.9429 -2.9773 2.1278 0.6441 -2.7095 -1.1912 Fermi-contact contribution to J (Hz): -0.5323 0.0000 0.0000 0.0000 -0.5323 0.0000 0.0000 0.0000 -0.5323 Spin-dipolar contribution to J (Hz): 0.0357 -0.0142 -0.0631 -0.0728 0.1195 0.0230 -0.0171 -0.0889 0.0801 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1109 -0.3602 0.2388 -0.3602 0.6279 -0.0678 0.2388 -0.0678 -0.5171 Total spin-spin coupling tensor J (Hz): -0.8479 -0.8190 0.3017 -0.8861 0.8472 -0.1506 0.3419 -0.2506 -1.4698 Diagonalized JT*J matrix: J[11,13](DSO) 1.827 3.767 0.458 iso= 2.018 J[11,13](PSO) -2.213 -2.972 -0.977 iso= -2.054 J[11,13](FC) -0.532 -0.532 -0.532 iso= -0.532 J[11,13](SD) -0.010 0.142 0.103 iso= 0.078 J[11,13](SD/FC) -0.157 0.757 -0.600 iso= -0.000 --------------- --------------- --------------- --------------- J[11,13](Total) -1.086 1.163 -1.548 iso= -0.490 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6304 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2595 1.7217 -0.8166 0.7113 1.0719 -1.5820 0.2739 1.5422 -0.6800 Paramagnetic contribution to J (Hz): -0.3418 -1.5971 0.8187 -0.5873 -0.8519 1.5732 -0.3076 -1.5546 0.5330 Fermi-contact contribution to J (Hz): 0.0427 0.0000 0.0000 0.0000 0.0427 0.0000 0.0000 0.0000 0.0427 Spin-dipolar contribution to J (Hz): -0.0029 -0.0100 0.0181 0.0062 0.0497 -0.0193 0.0348 0.0131 0.0204 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0479 0.1124 0.0040 0.1124 -0.0343 0.0193 0.0040 0.0193 -0.0136 Total spin-spin coupling tensor J (Hz): 0.0053 0.2271 0.0243 0.2427 0.2782 -0.0089 0.0052 0.0199 -0.0975 Diagonalized JT*J matrix: J[11,14](DSO) -0.812 -0.471 1.935 iso= 0.217 J[11,14](PSO) 0.664 0.362 -1.686 iso= -0.220 J[11,14](FC) 0.043 0.043 0.043 iso= 0.043 J[11,14](SD) 0.035 -0.001 0.034 iso= 0.022 J[11,14](SD/FC) -0.024 -0.064 0.088 iso= -0.000 --------------- --------------- --------------- --------------- J[11,14](Total) -0.095 -0.132 0.413 iso= 0.062 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6895 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4447 -1.2672 1.0724 -0.5946 0.2390 -1.6659 -0.0904 -0.1912 -1.1837 Paramagnetic contribution to J (Hz): 1.4047 1.2008 -1.0459 0.5133 -0.1810 1.5986 0.1402 0.1198 1.1600 Fermi-contact contribution to J (Hz): -0.1458 0.0000 0.0000 0.0000 -0.1458 0.0000 0.0000 0.0000 -0.1458 Spin-dipolar contribution to J (Hz): -0.0134 -0.0058 0.0113 0.0120 -0.0180 -0.0202 -0.0037 0.0278 -0.0056 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0088 -0.0213 0.0248 -0.0213 0.0401 0.0542 0.0248 0.0542 -0.0489 Total spin-spin coupling tensor J (Hz): -0.1905 -0.0937 0.0626 -0.0906 -0.0658 -0.0333 0.0709 0.0106 -0.2239 Diagonalized JT*J matrix: J[11,17](DSO) 0.862 -1.604 -1.648 iso= -0.796 J[11,17](PSO) -0.746 1.544 1.586 iso= 0.795 J[11,17](FC) -0.146 -0.146 -0.146 iso= -0.146 J[11,17](SD) -0.020 -0.003 -0.014 iso= -0.012 J[11,17](SD/FC) 0.040 0.026 -0.066 iso= 0.000 --------------- --------------- --------------- --------------- J[11,17](Total) -0.010 -0.182 -0.288 iso= -0.160 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6108 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3936 -0.0766 0.2113 -0.0432 -0.8832 -1.4971 0.2798 -1.8097 -0.0546 Paramagnetic contribution to J (Hz): 2.3242 0.0352 -0.1790 0.0035 0.9140 1.3886 -0.2546 1.7033 0.0885 Fermi-contact contribution to J (Hz): 0.0694 0.0000 0.0000 0.0000 0.0694 0.0000 0.0000 0.0000 0.0694 Spin-dipolar contribution to J (Hz): -0.0106 0.0152 -0.0354 0.0089 -0.0208 0.0310 0.0150 -0.0045 0.0035 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0207 0.1278 -0.0410 0.1278 -0.0793 -0.0016 -0.0410 -0.0016 0.1000 Total spin-spin coupling tensor J (Hz): -0.0313 0.1016 -0.0441 0.0971 0.0000 -0.0791 -0.0008 -0.1124 0.2069 Diagonalized JT*J matrix: J[11,18](DSO) -2.153 -2.318 1.140 iso= -1.110 J[11,18](PSO) 2.068 2.277 -1.018 iso= 1.109 J[11,18](FC) 0.069 0.069 0.069 iso= 0.069 J[11,18](SD) -0.000 -0.015 -0.013 iso= -0.009 J[11,18](SD/FC) 0.055 -0.121 0.067 iso= 0.000 --------------- --------------- --------------- --------------- J[11,18](Total) 0.039 -0.108 0.245 iso= 0.059 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7140 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9768 -0.4853 1.1508 0.7761 -0.8068 0.5297 0.4754 -1.1309 2.0946 Paramagnetic contribution to J (Hz): 0.9621 0.4152 -1.0039 -0.8267 0.7007 -0.5994 -0.3077 1.0606 -1.9855 Fermi-contact contribution to J (Hz): 0.0008 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0008 Spin-dipolar contribution to J (Hz): 0.0080 -0.0184 0.0422 0.0140 0.0346 -0.0168 -0.0043 0.0115 -0.0108 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0969 0.0600 0.0112 0.0600 -0.0405 0.0317 0.0112 0.0317 0.1374 Total spin-spin coupling tensor J (Hz): -0.1027 -0.0285 0.2002 0.0233 -0.1112 -0.0548 0.1746 -0.0271 0.2366 Diagonalized JT*J matrix: J[11,19](DSO) -0.785 -1.209 2.304 iso= 0.104 J[11,19](PSO) 0.661 1.122 -2.106 iso= -0.108 J[11,19](FC) 0.001 0.001 0.001 iso= 0.001 J[11,19](SD) 0.034 -0.004 0.002 iso= 0.011 J[11,19](SD/FC) -0.023 -0.091 0.115 iso= -0.000 --------------- --------------- --------------- --------------- J[11,19](Total) -0.112 -0.181 0.316 iso= 0.008 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3633 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4882 -0.7933 1.5684 1.0875 -0.7902 0.5186 0.4784 -0.2117 0.1251 Paramagnetic contribution to J (Hz): -0.3727 0.7606 -1.4823 -1.1159 0.7014 -0.5258 -0.3947 0.2070 -0.1696 Fermi-contact contribution to J (Hz): 0.0169 0.0000 0.0000 0.0000 0.0169 0.0000 0.0000 0.0000 0.0169 Spin-dipolar contribution to J (Hz): 0.0094 0.0006 0.0103 -0.0069 0.0058 -0.0026 -0.0003 -0.0070 0.0071 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0288 0.0657 0.0146 0.0657 -0.0163 0.0217 0.0146 0.0217 0.0451 Total spin-spin coupling tensor J (Hz): 0.1130 0.0336 0.1110 0.0305 -0.0825 0.0119 0.0980 0.0100 0.0247 Diagonalized JT*J matrix: J[11,21](DSO) -0.733 -0.798 1.354 iso= -0.059 J[11,21](PSO) 0.655 0.728 -1.224 iso= 0.053 J[11,21](FC) 0.017 0.017 0.017 iso= 0.017 J[11,21](SD) 0.004 0.006 0.012 iso= 0.007 J[11,21](SD/FC) 0.014 -0.042 0.028 iso= -0.000 --------------- --------------- --------------- --------------- J[11,21](Total) -0.042 -0.088 0.186 iso= 0.018 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7577 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.0723 -0.8740 2.0719 0.9222 2.2534 0.2071 -0.8745 0.4660 2.4047 Paramagnetic contribution to J (Hz): -1.6029 0.6573 -1.8648 -1.0838 -2.4728 -0.2522 1.0558 -0.5051 -2.6225 Fermi-contact contribution to J (Hz): -0.0324 0.0000 0.0000 0.0000 -0.0324 0.0000 0.0000 0.0000 -0.0324 Spin-dipolar contribution to J (Hz): 0.0242 0.0116 0.0026 -0.0458 0.0125 0.0083 0.0400 -0.0203 -0.0108 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4124 -0.1478 0.2989 -0.1478 -0.2315 -0.0612 0.2989 -0.0612 -0.1809 Total spin-spin coupling tensor J (Hz): 0.8736 -0.3530 0.5086 -0.3553 -0.4707 -0.0979 0.5203 -0.1205 -0.4419 Diagonalized JT*J matrix: J[11,22](DSO) 2.462 1.879 2.389 iso= 2.243 J[11,22](PSO) -2.726 -2.148 -1.824 iso= -2.233 J[11,22](FC) -0.032 -0.032 -0.032 iso= -0.032 J[11,22](SD) 0.005 -0.020 0.040 iso= 0.009 J[11,22](SD/FC) -0.263 -0.300 0.563 iso= 0.000 --------------- --------------- --------------- --------------- J[11,22](Total) -0.554 -0.621 1.136 iso= -0.013 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5817 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0131 -0.6030 0.8708 -0.7470 1.0491 -0.6525 -0.6464 0.6060 -0.0547 Paramagnetic contribution to J (Hz): 0.0536 0.5113 -0.8657 0.6585 -1.0390 0.6526 0.6563 -0.6082 -0.0139 Fermi-contact contribution to J (Hz): -0.0013 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 -0.0013 Spin-dipolar contribution to J (Hz): 0.0082 -0.0065 -0.0057 -0.0014 0.0142 -0.0015 -0.0012 -0.0018 0.0029 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0293 -0.0368 -0.0029 -0.0368 0.0469 -0.0052 -0.0029 -0.0052 -0.0176 Total spin-spin coupling tensor J (Hz): 0.0181 -0.1349 -0.0035 -0.1267 0.0699 -0.0065 0.0058 -0.0093 -0.0846 Diagonalized JT*J matrix: J[11,23](DSO) -0.173 -0.158 1.313 iso= 0.327 J[11,23](PSO) 0.103 0.104 -1.206 iso= -0.333 J[11,23](FC) -0.001 -0.001 -0.001 iso= -0.001 J[11,23](SD) 0.007 0.002 0.016 iso= 0.008 J[11,23](SD/FC) -0.017 -0.037 0.055 iso= -0.000 --------------- --------------- --------------- --------------- J[11,23](Total) -0.082 -0.091 0.176 iso= 0.001 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0990 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3341 -0.5615 -3.4904 -0.3214 -5.2675 0.8490 -3.8550 1.2952 0.2766 Paramagnetic contribution to J (Hz): 2.3311 0.4521 3.1140 0.1264 5.0143 -0.5839 3.5441 -1.1567 -0.1789 Fermi-contact contribution to J (Hz): 10.6626 0.0000 0.0000 0.0000 10.6626 0.0000 0.0000 0.0000 10.6626 Spin-dipolar contribution to J (Hz): -0.0097 0.0554 0.0578 0.0562 -0.0368 -0.0117 0.0631 -0.0211 -0.0333 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0381 0.5819 0.1856 0.5819 -0.3333 -0.3879 0.1856 -0.3879 0.3713 Total spin-spin coupling tensor J (Hz): 10.6118 0.5279 -0.1330 0.4431 10.0393 -0.1345 -0.0622 -0.2705 11.0983 Diagonalized JT*J matrix: J[12,13](DSO) -3.622 -4.819 1.115 iso= -2.442 J[12,13](PSO) 3.626 4.524 -0.983 iso= 2.389 J[12,13](FC) 10.663 10.663 10.663 iso= 10.663 J[12,13](SD) -0.086 0.054 -0.048 iso= -0.027 J[12,13](SD/FC) -0.831 0.363 0.468 iso= -0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 9.750 10.785 11.215 iso= 10.583 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2279 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0745 1.3714 1.8943 -0.9682 -1.4503 1.9199 -1.1876 1.7786 2.0280 Paramagnetic contribution to J (Hz): 1.8757 -1.3322 -1.8409 1.0034 1.4936 -1.6326 1.2286 -1.4922 -1.8573 Fermi-contact contribution to J (Hz): -0.1493 0.0000 0.0000 0.0000 -0.1493 0.0000 0.0000 0.0000 -0.1493 Spin-dipolar contribution to J (Hz): -0.0012 0.0183 0.0255 -0.0132 -0.0297 0.0137 -0.0249 0.0057 -0.0090 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0491 -0.0339 0.0014 -0.0339 -0.1798 -0.2426 0.0014 -0.2426 0.1307 Total spin-spin coupling tensor J (Hz): -0.3002 0.0236 0.0802 -0.0119 -0.3154 0.0584 0.0176 0.0496 0.1431 Diagonalized JT*J matrix: J[12,14](DSO) 2.223 -1.827 -1.893 iso= -0.499 J[12,14](PSO) -1.995 1.648 1.859 iso= 0.504 J[12,14](FC) -0.149 -0.149 -0.149 iso= -0.149 J[12,14](SD) -0.006 -0.002 -0.032 iso= -0.013 J[12,14](SD/FC) 0.062 0.045 -0.107 iso= -0.000 --------------- --------------- --------------- --------------- J[12,14](Total) 0.135 -0.286 -0.321 iso= -0.157 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8776 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2963 -0.8390 -0.4722 -1.5855 1.0441 1.7868 0.3216 -1.1287 -0.9053 Paramagnetic contribution to J (Hz): 0.2164 0.7527 0.4817 1.4916 -0.8619 -1.7692 -0.3445 1.1534 0.7856 Fermi-contact contribution to J (Hz): 0.0486 0.0000 0.0000 0.0000 0.0486 0.0000 0.0000 0.0000 0.0486 Spin-dipolar contribution to J (Hz): -0.0063 0.0074 -0.0209 0.0073 0.0335 0.0169 -0.0235 -0.0248 0.0177 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0400 -0.0829 -0.0164 -0.0829 -0.0374 0.0306 -0.0164 0.0306 -0.0026 Total spin-spin coupling tensor J (Hz): 0.0025 -0.1619 -0.0278 -0.1695 0.2269 0.0651 -0.0628 0.0306 -0.0558 Diagonalized JT*J matrix: J[12,15](DSO) -1.015 -0.926 1.783 iso= -0.052 J[12,15](PSO) 0.908 0.824 -1.592 iso= 0.047 J[12,15](FC) 0.049 0.049 0.049 iso= 0.049 J[12,15](SD) 0.032 -0.007 0.020 iso= 0.015 J[12,15](SD/FC) -0.030 -0.035 0.065 iso= 0.000 --------------- --------------- --------------- --------------- J[12,15](Total) -0.056 -0.095 0.325 iso= 0.058 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4405 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4961 1.0155 0.6120 -0.8921 0.4232 1.7591 -0.1827 0.4364 -0.7968 Paramagnetic contribution to J (Hz): 1.4328 -0.9872 -0.5942 0.8899 -0.3055 -1.7047 0.1801 -0.3669 0.7354 Fermi-contact contribution to J (Hz): 0.0959 0.0000 0.0000 0.0000 0.0959 0.0000 0.0000 0.0000 0.0959 Spin-dipolar contribution to J (Hz): -0.0148 -0.0261 -0.0030 -0.0073 0.0252 -0.0115 0.0095 -0.0139 0.0322 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0120 0.0349 0.0138 0.0349 -0.0814 0.0372 0.0138 0.0372 0.0693 Total spin-spin coupling tensor J (Hz): 0.0298 0.0371 0.0285 0.0254 0.1574 0.0801 0.0208 0.0929 0.1360 Diagonalized JT*J matrix: J[12,16](DSO) -1.471 -1.393 0.995 iso= -0.623 J[12,16](PSO) 1.408 1.344 -0.890 iso= 0.621 J[12,16](FC) 0.096 0.096 0.096 iso= 0.096 J[12,16](SD) -0.009 0.040 0.012 iso= 0.014 J[12,16](SD/FC) -0.002 -0.027 0.029 iso= 0.000 --------------- --------------- --------------- --------------- J[12,16](Total) 0.022 0.060 0.241 iso= 0.108 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8450 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2352 -1.3123 -1.7376 -2.8130 -1.3011 1.5065 -0.4908 0.2035 -2.4199 Paramagnetic contribution to J (Hz): 0.3780 1.1015 1.6736 2.6100 1.3125 -1.4739 0.4271 -0.1656 2.2944 Fermi-contact contribution to J (Hz): -0.3078 0.0000 0.0000 0.0000 -0.3078 0.0000 0.0000 0.0000 -0.3078 Spin-dipolar contribution to J (Hz): -0.0046 0.0384 -0.0033 -0.0198 0.0228 0.0064 0.0044 -0.0048 0.0074 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1348 0.2440 0.0431 0.2440 0.0610 0.0033 0.0431 0.0033 0.0737 Total spin-spin coupling tensor J (Hz): -0.3044 0.0715 -0.0242 0.0212 -0.2126 0.0423 -0.0163 0.0364 -0.3522 Diagonalized JT*J matrix: J[12,17](DSO) -2.483 1.116 -2.589 iso= -1.319 J[12,17](PSO) 2.369 -0.905 2.521 iso= 1.328 J[12,17](FC) -0.308 -0.308 -0.308 iso= -0.308 J[12,17](SD) 0.025 -0.004 0.004 iso= 0.009 J[12,17](SD/FC) 0.208 -0.202 -0.006 iso= -0.000 --------------- --------------- --------------- --------------- J[12,17](Total) -0.188 -0.303 -0.378 iso= -0.290 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6540 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.0655 -0.2095 -1.3386 -2.5578 2.2291 1.4221 3.0777 -1.7954 0.0544 Paramagnetic contribution to J (Hz): -1.8453 -0.2212 1.4637 2.0919 -2.1560 -1.5231 -2.9188 1.6545 -0.3397 Fermi-contact contribution to J (Hz): -0.2370 0.0000 0.0000 0.0000 -0.2370 0.0000 0.0000 0.0000 -0.2370 Spin-dipolar contribution to J (Hz): 0.0634 -0.0655 0.0588 -0.0291 0.0388 -0.0917 -0.0684 0.0238 0.0305 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1389 -0.2182 0.1427 -0.2182 0.1497 -0.0053 0.1427 -0.0053 -0.2886 Total spin-spin coupling tensor J (Hz): 0.1855 -0.7143 0.3267 -0.7132 0.0246 -0.1980 0.2333 -0.1225 -0.7803 Diagonalized JT*J matrix: J[12,18](DSO) 0.989 1.109 2.251 iso= 1.450 J[12,18](PSO) -1.297 -1.063 -1.981 iso= -1.447 J[12,18](FC) -0.237 -0.237 -0.237 iso= -0.237 J[12,18](SD) -0.011 0.061 0.082 iso= 0.044 J[12,18](SD/FC) -0.036 -0.051 0.087 iso= -0.000 --------------- --------------- --------------- --------------- J[12,18](Total) -0.591 -0.180 0.201 iso= -0.190 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9395 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.5095 0.3200 -1.9972 2.3312 0.7268 -0.4532 2.0443 0.0580 -0.0246 Paramagnetic contribution to J (Hz): -2.0682 -0.2131 2.0742 -2.1815 -0.9534 0.4745 -1.9101 -0.0376 -0.1654 Fermi-contact contribution to J (Hz): 0.0021 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 0.0000 0.0021 Spin-dipolar contribution to J (Hz): 0.0186 0.0426 -0.0158 0.0150 -0.0525 0.0206 -0.0150 -0.0005 0.0446 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1228 0.1657 -0.1032 0.1657 0.0091 -0.0472 -0.1032 -0.0472 -0.1319 Total spin-spin coupling tensor J (Hz): 0.5848 0.3152 -0.0420 0.3305 -0.2679 -0.0052 0.0160 -0.0272 -0.2752 Diagonalized JT*J matrix: J[12,19](DSO) 0.010 0.114 3.088 iso= 1.071 J[12,19](PSO) -0.178 -0.357 -2.652 iso= -1.062 J[12,19](FC) 0.002 0.002 0.002 iso= 0.002 J[12,19](SD) 0.040 -0.060 0.030 iso= 0.004 J[12,19](SD/FC) -0.146 -0.076 0.221 iso= 0.000 --------------- --------------- --------------- --------------- J[12,19](Total) -0.271 -0.376 0.690 iso= 0.014 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2419 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.1886 -0.3759 -1.0665 -0.5208 -1.4033 0.1314 1.8506 -0.2748 -1.7637 Paramagnetic contribution to J (Hz): -1.0147 0.3536 1.1131 0.4794 1.3024 -0.1494 -1.8136 0.2625 1.6720 Fermi-contact contribution to J (Hz): -0.0192 0.0000 0.0000 0.0000 -0.0192 0.0000 0.0000 0.0000 -0.0192 Spin-dipolar contribution to J (Hz): -0.0108 0.0001 -0.0174 -0.0064 -0.0199 -0.0065 0.0033 -0.0074 0.0123 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1128 0.0205 0.0081 0.0205 0.0781 -0.0132 0.0081 -0.0132 0.0346 Total spin-spin coupling tensor J (Hz): 0.0311 -0.0016 0.0373 -0.0273 -0.0619 -0.0377 0.0484 -0.0328 -0.0640 Diagonalized JT*J matrix: J[12,20](DSO) -1.103 0.794 -1.670 iso= -0.659 J[12,20](PSO) 1.054 -0.654 1.560 iso= 0.653 J[12,20](FC) -0.019 -0.019 -0.019 iso= -0.019 J[12,20](SD) -0.001 -0.012 -0.005 iso= -0.006 J[12,20](SD/FC) 0.060 -0.093 0.033 iso= -0.000 --------------- --------------- --------------- --------------- J[12,20](Total) -0.009 0.016 -0.101 iso= -0.032 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0722 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1249 0.1497 -1.7619 1.3828 -1.3086 -0.7893 -1.5745 -0.0716 -0.1225 Paramagnetic contribution to J (Hz): 0.2174 -0.0930 1.6463 -1.3205 1.1990 0.7676 1.4944 0.0547 0.0832 Fermi-contact contribution to J (Hz): -0.0379 0.0000 0.0000 0.0000 -0.0379 0.0000 0.0000 0.0000 -0.0379 Spin-dipolar contribution to J (Hz): -0.0332 -0.0155 0.0066 0.0442 -0.0131 -0.0056 0.0156 0.0232 -0.0152 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1232 -0.0519 -0.0587 -0.0519 0.0315 -0.0213 -0.0587 -0.0213 0.0917 Total spin-spin coupling tensor J (Hz): -0.1018 -0.0106 -0.1677 0.0547 -0.1291 -0.0485 -0.1233 -0.0149 -0.0007 Diagonalized JT*J matrix: J[12,22](DSO) 1.097 -0.927 -1.726 iso= -0.519 J[12,22](PSO) -1.026 0.874 1.652 iso= 0.500 J[12,22](FC) -0.038 -0.038 -0.038 iso= -0.038 J[12,22](SD) -0.022 -0.032 -0.008 iso= -0.021 J[12,22](SD/FC) 0.023 0.047 -0.070 iso= -0.000 --------------- --------------- --------------- --------------- J[12,22](Total) 0.035 -0.076 -0.190 iso= -0.077 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4815 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.6578 3.0187 -3.0366 1.1896 -0.7296 -1.4172 2.8550 2.0760 -2.5080 Paramagnetic contribution to J (Hz): -3.1043 -2.4562 3.1457 -0.6114 0.6643 1.4430 -2.7329 -1.9880 2.1091 Fermi-contact contribution to J (Hz): 4.3404 0.0000 0.0000 0.0000 4.3404 0.0000 0.0000 0.0000 4.3404 Spin-dipolar contribution to J (Hz): 0.1318 0.1695 -0.0539 0.0521 0.0930 -0.0264 0.1041 -0.0691 0.1532 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7067 -0.3318 0.1489 -0.3318 -0.4847 0.0778 0.1489 0.0778 -0.2219 Total spin-spin coupling tensor J (Hz): 5.7324 0.4001 0.2041 0.2985 3.8835 0.0773 0.3751 0.0968 3.8728 Diagonalized JT*J matrix: J[13,14](DSO) -1.969 -1.744 4.133 iso= 0.140 J[13,14](PSO) 1.671 1.378 -3.380 iso= -0.110 J[13,14](FC) 4.340 4.340 4.340 iso= 4.340 J[13,14](SD) 0.160 0.043 0.175 iso= 0.126 J[13,14](SD/FC) -0.413 -0.160 0.573 iso= -0.000 --------------- --------------- --------------- --------------- J[13,14](Total) 3.790 3.857 5.842 iso= 4.496 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6417 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6080 -0.6417 -0.1910 1.3073 -0.2264 -2.9400 -1.1945 -1.7902 -0.3915 Paramagnetic contribution to J (Hz): 2.4430 0.7039 0.1155 -1.2757 0.3808 2.7232 1.1676 1.6055 0.3569 Fermi-contact contribution to J (Hz): -2.3155 0.0000 0.0000 0.0000 -2.3155 0.0000 0.0000 0.0000 -2.3155 Spin-dipolar contribution to J (Hz): -0.0357 -0.0677 -0.0149 0.0203 -0.0448 -0.0007 -0.0065 0.0405 -0.0179 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1219 0.2692 -0.2375 0.2692 0.2529 -0.0261 -0.2375 -0.0261 -0.1311 Total spin-spin coupling tensor J (Hz): -2.6380 0.2636 -0.3280 0.3211 -1.9530 -0.2435 -0.2709 -0.1704 -2.4990 Diagonalized JT*J matrix: J[13,15](DSO) 1.272 -2.274 -2.224 iso= -1.075 J[13,15](PSO) -1.021 2.123 2.078 iso= 1.060 J[13,15](FC) -2.315 -2.315 -2.315 iso= -2.315 J[13,15](SD) -0.065 0.004 -0.038 iso= -0.033 J[13,15](SD/FC) 0.405 -0.015 -0.390 iso= -0.000 --------------- --------------- --------------- --------------- J[13,15](Total) -1.724 -2.477 -2.889 iso= -2.363 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1489 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3255 1.3968 -1.2501 1.7575 -0.3418 -1.9382 0.0209 0.1945 -2.3716 Paramagnetic contribution to J (Hz): 1.3003 -1.2521 1.2179 -1.6679 0.4421 1.8673 -0.0253 -0.2250 2.2810 Fermi-contact contribution to J (Hz): -2.2264 0.0000 0.0000 0.0000 -2.2264 0.0000 0.0000 0.0000 -2.2264 Spin-dipolar contribution to J (Hz): 0.0404 -0.0126 0.0351 0.0259 0.0203 -0.0090 0.0072 -0.0055 -0.0109 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1506 -0.4084 0.1136 -0.4084 -0.0451 -0.3818 0.1136 -0.3818 0.1958 Total spin-spin coupling tensor J (Hz): -2.3619 -0.2764 0.1165 -0.2930 -2.1510 -0.4617 0.1165 -0.4178 -2.1321 Diagonalized JT*J matrix: J[13,16](DSO) -1.551 -1.612 -0.876 iso= -1.346 J[13,16](PSO) 1.539 1.548 0.937 iso= 1.341 J[13,16](FC) -2.226 -2.226 -2.226 iso= -2.226 J[13,16](SD) 0.023 -0.001 0.028 iso= 0.017 J[13,16](SD/FC) 0.620 -0.105 -0.516 iso= 0.000 --------------- --------------- --------------- --------------- J[13,16](Total) -1.596 -2.396 -2.653 iso= -2.215 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5161 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4337 -2.3030 4.2286 -1.1087 1.4008 -5.3970 -0.4607 -0.7936 0.7744 Paramagnetic contribution to J (Hz): 1.3009 1.9639 -3.8345 0.7492 -1.3962 4.9203 0.7955 0.3366 -0.6489 Fermi-contact contribution to J (Hz): 2.9632 0.0000 0.0000 0.0000 2.9632 0.0000 0.0000 0.0000 2.9632 Spin-dipolar contribution to J (Hz): 0.0964 -0.1265 0.0022 -0.0243 0.0529 -0.0831 0.0347 0.0063 0.1488 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2886 -0.0640 -0.0329 -0.0640 0.3617 -0.2609 -0.0329 -0.2609 -0.0732 Total spin-spin coupling tensor J (Hz): 2.6382 -0.5296 0.3634 -0.4478 3.3826 -0.8207 0.3367 -0.7115 3.1644 Diagonalized JT*J matrix: J[13,17](DSO) -2.133 -2.282 5.157 iso= 0.247 J[13,17](PSO) 1.754 1.895 -4.393 iso= -0.248 J[13,17](FC) 2.963 2.963 2.963 iso= 2.963 J[13,17](SD) 0.019 0.107 0.172 iso= 0.099 J[13,17](SD/FC) -0.211 -0.158 0.369 iso= -0.000 --------------- --------------- --------------- --------------- J[13,17](Total) 2.393 2.525 4.267 iso= 3.062 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0892 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.4258 -0.0029 -0.6849 0.0576 -3.9797 -2.5553 -0.9010 -2.0633 2.4366 Paramagnetic contribution to J (Hz): 5.1046 -0.0520 0.7800 -0.1134 3.7563 2.2756 0.9676 1.7869 -1.8742 Fermi-contact contribution to J (Hz): 12.7196 0.0000 0.0000 0.0000 12.7196 0.0000 0.0000 0.0000 12.7196 Spin-dipolar contribution to J (Hz): 0.0604 0.0296 -0.0272 0.0174 0.0566 0.0252 -0.0270 0.0262 -0.0245 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1523 0.2039 -0.7912 0.2039 0.2402 0.1229 -0.7912 0.1229 -0.0879 Total spin-spin coupling tensor J (Hz): 12.3065 0.1785 -0.7234 0.1654 12.7930 -0.1316 -0.7515 -0.1273 13.1695 Diagonalized JT*J matrix: J[13,18](DSO) -4.017 -4.682 1.730 iso= -2.323 J[13,18](PSO) 4.008 4.376 -1.397 iso= 2.329 J[13,18](FC) 12.720 12.720 12.720 iso= 12.720 J[13,18](SD) 0.011 0.063 0.018 iso= 0.031 J[13,18](SD/FC) -0.847 0.278 0.568 iso= -0.000 --------------- --------------- --------------- --------------- J[13,18](Total) 11.876 12.755 13.639 iso= 12.756 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2517 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5967 -0.2653 0.6257 0.5944 -1.0588 3.3482 0.3477 0.4973 2.5210 Paramagnetic contribution to J (Hz): 2.4430 0.3554 -0.4345 -0.5084 0.9231 -3.1602 -0.1731 -0.2917 -2.3357 Fermi-contact contribution to J (Hz): -0.2637 0.0000 0.0000 0.0000 -0.2637 0.0000 0.0000 0.0000 -0.2637 Spin-dipolar contribution to J (Hz): 0.0183 0.0022 -0.0090 -0.0011 -0.0130 0.0284 0.0058 0.0091 0.0265 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1371 -0.1074 -0.1857 -0.1074 0.0118 0.0418 -0.1857 0.0418 0.1252 Total spin-spin coupling tensor J (Hz): -0.5362 -0.0151 -0.0035 -0.0225 -0.4006 0.2582 -0.0053 0.2566 0.0734 Diagonalized JT*J matrix: J[13,19](DSO) 3.348 -1.997 -2.486 iso= -0.378 J[13,19](PSO) -3.073 1.778 2.325 iso= 0.343 J[13,19](FC) -0.264 -0.264 -0.264 iso= -0.264 J[13,19](SD) 0.034 -0.014 0.011 iso= 0.011 J[13,19](SD/FC) 0.142 -0.010 -0.132 iso= -0.000 --------------- --------------- --------------- --------------- J[13,19](Total) 0.186 -0.506 -0.544 iso= -0.288 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8364 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0037 -0.2232 2.9750 -0.4449 -2.7026 -0.1908 1.3136 0.0214 0.8039 Paramagnetic contribution to J (Hz): 2.0176 0.2238 -2.7699 0.4413 2.5508 0.2297 -1.0818 0.0124 -0.6924 Fermi-contact contribution to J (Hz): -0.6251 0.0000 0.0000 0.0000 -0.6251 0.0000 0.0000 0.0000 -0.6251 Spin-dipolar contribution to J (Hz): 0.0046 0.0139 -0.0236 -0.0342 -0.0002 -0.0147 -0.0128 0.0073 -0.0088 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0351 -0.1556 -0.0901 -0.1556 0.1768 -0.0183 -0.0901 -0.0183 -0.1417 Total spin-spin coupling tensor J (Hz): -0.6416 -0.1411 0.0914 -0.1934 -0.6003 0.0059 0.1289 0.0228 -0.6641 Diagonalized JT*J matrix: J[13,20](DSO) -0.918 0.240 -3.224 iso= -1.301 J[13,20](PSO) 0.935 -0.109 3.051 iso= 1.292 J[13,20](FC) -0.625 -0.625 -0.625 iso= -0.625 J[13,20](SD) 0.005 -0.016 0.007 iso= -0.001 J[13,20](SD/FC) 0.169 -0.121 -0.048 iso= 0.000 --------------- --------------- --------------- --------------- J[13,20](Total) -0.434 -0.632 -0.840 iso= -0.635 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8562 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3951 0.6468 2.1526 1.7091 -0.7754 1.7259 0.7625 0.3310 -0.8239 Paramagnetic contribution to J (Hz): 0.5225 -0.4926 -2.0236 -1.5593 0.7456 -1.6407 -0.6410 -0.2469 0.7403 Fermi-contact contribution to J (Hz): -0.1000 0.0000 0.0000 0.0000 -0.1000 0.0000 0.0000 0.0000 -0.1000 Spin-dipolar contribution to J (Hz): -0.0140 -0.0187 -0.0065 0.0014 0.0073 0.0194 -0.0091 -0.0152 0.0011 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1982 -0.1182 -0.0815 -0.1182 0.1215 0.0172 -0.0815 0.0172 0.0766 Total spin-spin coupling tensor J (Hz): -0.1848 0.0173 0.0410 0.0329 -0.0010 0.1218 0.0309 0.0860 -0.1059 Diagonalized JT*J matrix: J[13,21](DSO) 0.222 -0.502 -1.714 iso= -0.665 J[13,21](PSO) -0.165 0.486 1.688 iso= 0.669 J[13,21](FC) -0.100 -0.100 -0.100 iso= -0.100 J[13,21](SD) 0.006 -0.007 -0.005 iso= -0.002 J[13,21](SD/FC) 0.098 -0.029 -0.069 iso= -0.000 --------------- --------------- --------------- --------------- J[13,21](Total) 0.060 -0.152 -0.200 iso= -0.097 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3076 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.9895 -0.0699 1.8817 1.6549 4.6867 2.8039 -1.2055 -0.6555 2.6725 Paramagnetic contribution to J (Hz): -1.7047 0.7445 -1.6571 -0.9458 -4.5560 -2.5987 1.3677 0.7634 -3.0881 Fermi-contact contribution to J (Hz): -0.4219 0.0000 0.0000 0.0000 -0.4219 0.0000 0.0000 0.0000 -0.4219 Spin-dipolar contribution to J (Hz): -0.0706 0.0492 -0.0412 -0.0178 0.0205 -0.0165 0.0536 0.1028 -0.0745 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0722 0.7430 0.2435 0.7430 0.5169 0.3552 0.2435 0.3552 -0.4447 Total spin-spin coupling tensor J (Hz): -0.2799 1.4668 0.4269 1.4343 0.2462 0.5439 0.4592 0.5658 -1.3567 Diagonalized JT*J matrix: J[13,22](DSO) 2.260 2.388 4.701 iso= 3.116 J[13,22](PSO) -2.691 -2.781 -3.877 iso= -3.116 J[13,22](FC) -0.422 -0.422 -0.422 iso= -0.422 J[13,22](SD) -0.050 -0.086 0.011 iso= -0.042 J[13,22](SD/FC) -0.573 -0.481 1.054 iso= -0.000 --------------- --------------- --------------- --------------- J[13,22](Total) -1.476 -1.381 1.467 iso= -0.463 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6637 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.3010 -0.7872 2.0955 -1.9735 3.0713 -0.6574 -1.4339 0.2328 1.9971 Paramagnetic contribution to J (Hz): -1.7608 0.5674 -2.1410 1.7685 -3.3165 0.6686 1.3193 -0.2111 -2.2838 Fermi-contact contribution to J (Hz): -0.0416 0.0000 0.0000 0.0000 -0.0416 0.0000 0.0000 0.0000 -0.0416 Spin-dipolar contribution to J (Hz): -0.0053 -0.0651 -0.0377 -0.0035 -0.0091 0.0074 0.0406 -0.0075 -0.0421 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4580 -0.4609 -0.0229 -0.4609 -0.1317 0.0171 -0.0229 0.0171 -0.3263 Total spin-spin coupling tensor J (Hz): 0.9513 -0.7458 -0.1060 -0.6694 -0.4276 0.0357 -0.0969 0.0313 -0.6968 Diagonalized JT*J matrix: J[13,23](DSO) 2.095 1.755 3.519 iso= 2.456 J[13,23](PSO) -2.379 -2.020 -2.962 iso= -2.454 J[13,23](FC) -0.042 -0.042 -0.042 iso= -0.042 J[13,23](SD) -0.041 -0.037 0.021 iso= -0.019 J[13,23](SD/FC) -0.333 -0.375 0.709 iso= 0.000 --------------- --------------- --------------- --------------- J[13,23](Total) -0.699 -0.719 1.245 iso= -0.058 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1132 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.5871 -1.8336 2.2577 -2.5859 -3.9926 -3.0368 2.6035 -2.2937 -1.3586 Paramagnetic contribution to J (Hz): 2.9458 1.7408 -2.5450 2.3590 3.9909 2.6773 -2.8168 2.0552 0.9691 Fermi-contact contribution to J (Hz): 18.6797 0.0000 0.0000 0.0000 18.6797 0.0000 0.0000 0.0000 18.6797 Spin-dipolar contribution to J (Hz): 0.1598 0.1469 0.1366 0.1896 0.3772 -0.0295 0.1235 -0.0697 0.0897 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5551 -0.4288 0.3308 -0.4288 -1.1429 0.3714 0.3308 0.3714 0.5877 Total spin-spin coupling tensor J (Hz): 18.7532 -0.3747 0.1801 -0.4661 17.9123 -0.0176 0.2411 0.0632 18.9675 Diagonalized JT*J matrix: J[14,15](DSO) -5.245 -5.000 1.307 iso= -2.979 J[14,15](PSO) 5.091 4.703 -1.888 iso= 2.635 J[14,15](FC) 18.680 18.680 18.680 iso= 18.680 J[14,15](SD) 0.462 -0.059 0.224 iso= 0.209 J[14,15](SD/FC) -1.257 0.442 0.815 iso= -0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 17.730 18.765 19.138 iso= 18.544 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4413 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6955 1.9308 -2.1347 -3.0357 2.5054 -4.8821 0.2642 -0.1056 -1.1368 Paramagnetic contribution to J (Hz): 1.7912 -2.2770 1.9042 3.0818 -1.8777 4.3873 -0.6739 -0.7605 0.6679 Fermi-contact contribution to J (Hz): 11.2751 0.0000 0.0000 0.0000 11.2751 0.0000 0.0000 0.0000 11.2751 Spin-dipolar contribution to J (Hz): -0.0750 0.3290 -0.0722 -0.2609 0.1224 -0.3929 0.2194 0.1729 -0.0541 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1889 0.0012 0.0691 0.0012 -0.2678 0.2087 0.0691 0.2087 0.0787 Total spin-spin coupling tensor J (Hz): 10.4848 -0.0161 -0.2334 -0.2136 11.7575 -0.6789 -0.1211 -0.4845 10.8309 Diagonalized JT*J matrix: J[14,16](DSO) -3.643 -1.454 3.771 iso= -0.442 J[14,16](PSO) 2.437 0.963 -2.819 iso= 0.194 J[14,16](FC) 11.275 11.275 11.275 iso= 11.275 J[14,16](SD) -0.008 -0.174 0.175 iso= -0.002 J[14,16](SD/FC) 0.245 0.119 -0.364 iso= -0.000 --------------- --------------- --------------- --------------- J[14,16](Total) 10.305 10.730 12.038 iso= 11.024 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7834 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6078 -0.3012 2.6408 -1.5842 -2.8486 -1.0144 0.7181 -0.1161 -1.5511 Paramagnetic contribution to J (Hz): -0.5110 0.2667 -2.4717 1.5971 2.6555 1.0063 -0.6041 0.0946 1.5168 Fermi-contact contribution to J (Hz): -0.4440 0.0000 0.0000 0.0000 -0.4440 0.0000 0.0000 0.0000 -0.4440 Spin-dipolar contribution to J (Hz): -0.0531 -0.0029 -0.0200 -0.0288 -0.0393 0.0129 -0.0364 0.0094 -0.0140 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1694 0.0632 -0.1536 0.0632 0.0641 -0.0549 -0.1536 -0.0549 0.1053 Total spin-spin coupling tensor J (Hz): -0.5697 0.0258 -0.0045 0.0473 -0.6123 -0.0501 -0.0760 -0.0670 -0.3870 Diagonalized JT*J matrix: J[14,17](DSO) -1.976 0.107 -1.923 iso= -1.264 J[14,17](PSO) 1.892 0.001 1.768 iso= 1.220 J[14,17](FC) -0.444 -0.444 -0.444 iso= -0.444 J[14,17](SD) -0.014 -0.070 -0.023 iso= -0.035 J[14,17](SD/FC) 0.179 -0.164 -0.016 iso= 0.000 --------------- --------------- --------------- --------------- J[14,17](Total) -0.362 -0.569 -0.638 iso= -0.523 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8430 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.8190 -0.2442 0.9699 -0.3717 -3.1334 -0.2005 2.9597 0.1887 0.6673 Paramagnetic contribution to J (Hz): 1.8085 0.2125 -0.8189 0.3790 2.9715 0.2665 -2.7865 -0.1871 -0.6197 Fermi-contact contribution to J (Hz): -0.5460 0.0000 0.0000 0.0000 -0.5460 0.0000 0.0000 0.0000 -0.5460 Spin-dipolar contribution to J (Hz): -0.0213 -0.0205 -0.0414 -0.0205 -0.0302 -0.0153 -0.0200 0.0113 -0.0333 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0070 -0.1052 -0.1392 -0.1052 0.1746 0.0091 -0.1392 0.0091 -0.1676 Total spin-spin coupling tensor J (Hz): -0.5848 -0.1574 -0.0296 -0.1184 -0.5635 0.0598 0.0140 0.0220 -0.6993 Diagonalized JT*J matrix: J[14,18](DSO) -2.462 0.902 -2.725 iso= -1.428 J[14,18](PSO) 2.366 -0.756 2.550 iso= 1.387 J[14,18](FC) -0.546 -0.546 -0.546 iso= -0.546 J[14,18](SD) -0.002 -0.063 -0.020 iso= -0.028 J[14,18](SD/FC) 0.212 -0.223 0.011 iso= -0.000 --------------- --------------- --------------- --------------- J[14,18](Total) -0.431 -0.686 -0.731 iso= -0.616 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7431 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2543 0.2613 0.8803 1.4642 -0.0819 0.9434 -0.6019 -0.3551 -0.7204 Paramagnetic contribution to J (Hz): -0.1917 -0.1773 -0.8620 -1.3713 0.0848 -0.9274 0.6253 0.3769 0.6597 Fermi-contact contribution to J (Hz): 0.0270 0.0000 0.0000 0.0000 0.0270 0.0000 0.0000 0.0000 0.0270 Spin-dipolar contribution to J (Hz): 0.0030 -0.0027 0.0001 0.0132 0.0083 0.0023 -0.0024 -0.0024 0.0059 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0156 -0.0076 0.0159 -0.0076 -0.0125 0.0256 0.0159 0.0256 -0.0031 Total spin-spin coupling tensor J (Hz): 0.1083 0.0737 0.0343 0.0985 0.0257 0.0439 0.0369 0.0450 -0.0310 Diagonalized JT*J matrix: J[14,22](DSO) -0.638 -0.839 0.930 iso= -0.183 J[14,22](PSO) 0.580 0.778 -0.805 iso= 0.184 J[14,22](FC) 0.027 0.027 0.027 iso= 0.027 J[14,22](SD) 0.003 0.006 0.008 iso= 0.006 J[14,22](SD/FC) 0.012 -0.027 0.015 iso= -0.000 --------------- --------------- --------------- --------------- J[14,22](Total) -0.016 -0.056 0.175 iso= 0.034 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7428 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.9869 0.0054 1.1190 -0.5137 -0.4386 0.0223 -0.8545 -0.1892 -0.4841 Paramagnetic contribution to J (Hz): -0.8818 0.0040 -1.1138 0.5411 0.3808 -0.0302 0.8519 0.1801 0.4250 Fermi-contact contribution to J (Hz): -0.0018 0.0000 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0000 -0.0018 Spin-dipolar contribution to J (Hz): -0.0099 -0.0083 0.0049 0.0076 -0.0139 -0.0014 -0.0056 -0.0047 0.0025 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0004 -0.0213 0.0334 -0.0213 0.0079 -0.0003 0.0334 -0.0003 -0.0075 Total spin-spin coupling tensor J (Hz): 0.0930 -0.0202 0.0435 0.0137 -0.0657 -0.0097 0.0253 -0.0141 -0.0659 Diagonalized JT*J matrix: J[14,23](DSO) -0.301 -0.531 0.896 iso= 0.021 J[14,23](PSO) 0.300 0.464 -0.840 iso= -0.025 J[14,23](FC) -0.002 -0.002 -0.002 iso= -0.002 J[14,23](SD) -0.008 -0.005 -0.008 iso= -0.007 J[14,23](SD/FC) -0.026 -0.006 0.033 iso= 0.000 --------------- --------------- --------------- --------------- J[14,23](Total) -0.037 -0.080 0.079 iso= -0.013 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8742 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7626 -1.1143 7.4855 5.3868 -8.1731 5.9865 4.3404 -0.2460 -2.1723 Paramagnetic contribution to J (Hz): 0.2066 1.4233 -5.5234 -4.2221 8.0527 -5.4090 -2.7960 0.0017 2.5398 Fermi-contact contribution to J (Hz): 2.2020 0.0000 0.0000 0.0000 2.2020 0.0000 0.0000 0.0000 2.2020 Spin-dipolar contribution to J (Hz): 0.2111 -0.5435 0.6304 0.8372 0.6282 0.4194 -0.0390 -0.9077 0.2300 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7686 -1.1251 -2.1586 -1.1251 -1.6021 1.4313 -2.1586 1.4313 0.8337 Total spin-spin coupling tensor J (Hz): 4.1510 -1.3596 0.4339 0.8767 1.1077 2.4283 -0.6533 0.2793 3.6332 Diagonalized JT*J matrix: J[15,16](DSO) -7.752 -6.464 4.633 iso= -3.194 J[15,16](PSO) 7.883 5.233 -2.317 iso= 3.600 J[15,16](FC) 2.202 2.202 2.202 iso= 2.202 J[15,16](SD) 0.714 -0.171 0.526 iso= 0.356 J[15,16](SD/FC) -2.202 3.589 -1.388 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 0.845 4.389 3.657 iso= 2.964 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4066 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.9837 3.3116 -2.1963 -1.4872 1.2309 -0.7198 -0.7802 -0.5331 2.2755 Paramagnetic contribution to J (Hz): -2.6616 -2.6526 2.0782 2.0557 -1.1626 0.6290 0.6573 0.4617 -2.6944 Fermi-contact contribution to J (Hz): -0.2549 0.0000 0.0000 0.0000 -0.2549 0.0000 0.0000 0.0000 -0.2549 Spin-dipolar contribution to J (Hz): 0.0475 -0.0551 -0.0013 0.1286 0.0217 -0.0369 -0.0552 -0.0564 -0.0263 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3505 0.3903 -0.3975 0.3903 -0.2011 -0.2795 -0.3975 -0.2795 -0.1493 Total spin-spin coupling tensor J (Hz): 0.4651 0.9943 -0.5170 1.0874 -0.3660 -0.4072 -0.5756 -0.4074 -0.8495 Diagonalized JT*J matrix: J[15,17](DSO) 1.252 1.202 4.037 iso= 2.163 J[15,17](PSO) -1.694 -1.543 -3.282 iso= -2.173 J[15,17](FC) -0.255 -0.255 -0.255 iso= -0.255 J[15,17](SD) -0.000 -0.044 0.087 iso= 0.014 J[15,17](SD/FC) -0.288 -0.442 0.730 iso= 0.000 --------------- --------------- --------------- --------------- J[15,17](Total) -0.985 -1.082 1.316 iso= -0.250 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3509 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.4902 0.1024 -0.9883 -0.9328 3.5110 -0.8202 0.5618 4.0235 2.0085 Paramagnetic contribution to J (Hz): -1.7508 0.3590 1.1461 1.3683 -2.9956 1.2166 -0.3482 -3.5571 -2.2906 Fermi-contact contribution to J (Hz): -0.2588 0.0000 0.0000 0.0000 -0.2588 0.0000 0.0000 0.0000 -0.2588 Spin-dipolar contribution to J (Hz): -0.0635 -0.0200 0.0539 0.0304 0.0643 0.1297 -0.0267 -0.0627 -0.0033 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4314 0.0619 0.0758 0.0619 0.5838 0.5476 0.0758 0.5476 -0.1525 Total spin-spin coupling tensor J (Hz): -1.0143 0.5034 0.2875 0.5277 0.9047 1.0738 0.2628 0.9513 -0.6967 Diagonalized JT*J matrix: J[15,18](DSO) 1.722 1.129 4.159 iso= 2.337 J[15,18](PSO) -2.192 -1.493 -3.352 iso= -2.346 J[15,18](FC) -0.259 -0.259 -0.259 iso= -0.259 J[15,18](SD) -0.036 -0.037 0.071 iso= -0.001 J[15,18](SD/FC) -0.351 -0.474 0.825 iso= -0.000 --------------- --------------- --------------- --------------- J[15,18](Total) -1.116 -1.134 1.445 iso= -0.269 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6955 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3322 0.2451 -0.4008 0.3913 1.0720 -0.4676 0.2990 1.1828 -1.1231 Paramagnetic contribution to J (Hz): 1.2946 -0.1678 0.4153 -0.3218 -0.9595 0.5010 -0.2896 -1.1638 1.0556 Fermi-contact contribution to J (Hz): 0.0389 0.0000 0.0000 0.0000 0.0389 0.0000 0.0000 0.0000 0.0389 Spin-dipolar contribution to J (Hz): 0.0064 0.0117 0.0039 -0.0035 0.0154 -0.0077 0.0061 0.0022 0.0098 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0674 -0.0683 0.0007 -0.0683 0.0519 0.0083 0.0007 0.0083 0.0155 Total spin-spin coupling tensor J (Hz): -0.0596 0.0207 0.0191 -0.0023 0.2188 0.0340 0.0162 0.0296 -0.0033 Diagonalized JT*J matrix: J[15,19](DSO) -1.242 -1.249 1.108 iso= -0.461 J[15,19](PSO) 1.173 1.213 -0.996 iso= 0.464 J[15,19](FC) 0.039 0.039 0.039 iso= 0.039 J[15,19](SD) 0.013 0.005 0.014 iso= 0.011 J[15,19](SD/FC) 0.014 -0.071 0.058 iso= -0.000 --------------- --------------- --------------- --------------- J[15,19](Total) -0.003 -0.063 0.222 iso= 0.052 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4656 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2445 1.6013 -0.3674 -0.2074 0.1375 -0.3585 0.6586 1.3560 -0.3822 Paramagnetic contribution to J (Hz): -0.2189 -1.5017 0.3934 0.3340 -0.0952 0.4137 -0.6426 -1.3189 0.3111 Fermi-contact contribution to J (Hz): 0.1415 0.0000 0.0000 0.0000 0.1415 0.0000 0.0000 0.0000 0.1415 Spin-dipolar contribution to J (Hz): 0.0157 0.0007 0.0066 0.0091 0.0142 0.0065 0.0029 -0.0038 0.0126 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0315 0.0201 0.0168 0.0201 -0.0297 0.0291 0.0168 0.0291 -0.0019 Total spin-spin coupling tensor J (Hz): 0.2144 0.1204 0.0494 0.1559 0.1684 0.0908 0.0357 0.0625 0.0811 Diagonalized JT*J matrix: J[15,20](DSO) -0.755 -0.259 1.013 iso= -0.000 J[15,20](PSO) 0.668 0.194 -0.865 iso= -0.001 J[15,20](FC) 0.142 0.142 0.142 iso= 0.142 J[15,20](SD) 0.012 0.008 0.022 iso= 0.014 J[15,20](SD/FC) -0.042 -0.002 0.043 iso= 0.000 --------------- --------------- --------------- --------------- J[15,20](Total) 0.025 0.084 0.355 iso= 0.155 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5626 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0101 0.8131 -0.7040 -0.6166 0.2078 -0.1409 -0.5180 -0.9432 0.9761 Paramagnetic contribution to J (Hz): 0.0221 -0.7452 0.6431 0.6854 -0.2312 0.0883 0.4562 0.9003 -0.9962 Fermi-contact contribution to J (Hz): -0.0022 0.0000 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0000 -0.0022 Spin-dipolar contribution to J (Hz): 0.0051 0.0009 -0.0052 -0.0032 0.0078 -0.0074 0.0055 -0.0048 -0.0024 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0125 0.0067 -0.0504 0.0067 -0.0173 -0.0373 -0.0504 -0.0373 0.0298 Total spin-spin coupling tensor J (Hz): 0.0227 0.0755 -0.1166 0.0723 -0.0351 -0.0974 -0.1067 -0.0849 0.0051 Diagonalized JT*J matrix: J[15,23](DSO) 0.002 -0.179 1.371 iso= 0.398 J[15,23](PSO) -0.066 0.123 -1.263 iso= -0.402 J[15,23](FC) -0.002 -0.002 -0.002 iso= -0.002 J[15,23](SD) 0.009 -0.003 0.005 iso= 0.003 J[15,23](SD/FC) -0.025 -0.048 0.073 iso= 0.000 --------------- --------------- --------------- --------------- J[15,23](Total) -0.082 -0.109 0.184 iso= -0.002 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9060 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7720 2.3959 0.7190 -0.1801 -1.6843 0.0354 0.1630 0.3306 -1.4393 Paramagnetic contribution to J (Hz): -0.6649 -2.2126 -0.6723 0.3181 1.6391 -0.0006 -0.1247 -0.2731 1.3259 Fermi-contact contribution to J (Hz): -0.0054 0.0000 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0000 -0.0054 Spin-dipolar contribution to J (Hz): -0.0385 -0.0356 -0.0033 0.0122 -0.0232 0.0234 -0.0376 -0.0101 -0.0188 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1234 -0.1257 -0.0072 -0.1257 -0.0137 -0.0140 -0.0072 -0.0140 0.1371 Total spin-spin coupling tensor J (Hz): -0.0602 0.0220 0.0362 0.0245 -0.0876 0.0442 -0.0065 0.0334 -0.0004 Diagonalized JT*J matrix: J[16,17](DSO) 0.333 -0.636 -2.049 iso= -0.784 J[16,17](PSO) -0.207 0.608 1.898 iso= 0.767 J[16,17](FC) -0.005 -0.005 -0.005 iso= -0.005 J[16,17](SD) -0.045 -0.011 -0.025 iso= -0.027 J[16,17](SD/FC) -0.068 -0.004 0.072 iso= 0.000 --------------- --------------- --------------- --------------- J[16,17](Total) 0.008 -0.048 -0.108 iso= -0.049 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9258 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9446 0.8752 0.2516 0.6338 -0.9512 0.3659 1.8836 2.3585 -0.6587 Paramagnetic contribution to J (Hz): 0.9399 -0.7338 -0.1844 -0.5092 0.9655 -0.2623 -1.7783 -2.2133 0.5985 Fermi-contact contribution to J (Hz): 0.0408 0.0000 0.0000 0.0000 0.0408 0.0000 0.0000 0.0000 0.0408 Spin-dipolar contribution to J (Hz): -0.0215 -0.0267 -0.0178 0.0077 -0.0259 0.0185 -0.0316 -0.0229 -0.0264 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0492 -0.1487 -0.0732 -0.1487 -0.0663 -0.0974 -0.0732 -0.0974 0.0172 Total spin-spin coupling tensor J (Hz): 0.0637 -0.0340 -0.0238 -0.0165 -0.0371 0.0247 0.0006 0.0249 -0.0287 Diagonalized JT*J matrix: J[16,18](DSO) 1.258 -2.134 -1.678 iso= -0.852 J[16,18](PSO) -1.079 2.019 1.564 iso= 0.835 J[16,18](FC) 0.041 0.041 0.041 iso= 0.041 J[16,18](SD) -0.049 -0.022 -0.002 iso= -0.025 J[16,18](SD/FC) -0.180 0.037 0.143 iso= -0.000 --------------- --------------- --------------- --------------- J[16,18](Total) -0.011 -0.059 0.068 iso= -0.001 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7730 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2571 -5.5250 -4.5369 0.0840 -5.7424 -0.1271 -8.1439 8.5311 2.0184 Paramagnetic contribution to J (Hz): 0.4133 4.4992 2.8439 -0.7135 5.4879 0.4538 6.2231 -7.6054 -1.0062 Fermi-contact contribution to J (Hz): -14.4366 0.0000 0.0000 0.0000 -14.4366 0.0000 0.0000 0.0000 -14.4366 Spin-dipolar contribution to J (Hz): 0.0635 -0.4863 -0.2842 0.0230 0.7685 -0.5950 -0.5287 0.1486 0.4452 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.1663 1.4097 2.3131 1.4097 -2.0878 1.4634 2.3131 1.4634 -0.0782 Total spin-spin coupling tensor J (Hz): -12.0507 -0.1023 0.3359 0.8033 -16.0104 1.1950 -0.1364 2.5376 -13.0573 Diagonalized JT*J matrix: J[17,18](DSO) -5.395 8.974 -7.560 iso= -1.327 J[17,18](PSO) 4.042 -6.203 7.056 iso= 1.632 J[17,18](FC) -14.437 -14.437 -14.437 iso= -14.437 J[17,18](SD) -0.288 0.682 0.883 iso= 0.426 J[17,18](SD/FC) 4.233 -1.365 -2.867 iso= 0.000 --------------- --------------- --------------- --------------- J[17,18](Total) -11.846 -12.348 -16.925 iso= -13.706 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0946 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.2181 -1.1713 -0.4047 -1.4392 1.5495 1.9629 -0.5939 3.3036 -3.4456 Paramagnetic contribution to J (Hz): 4.8689 1.2036 0.3994 1.4628 -1.0481 -1.6261 0.6252 -2.9872 3.2681 Fermi-contact contribution to J (Hz): 15.2735 0.0000 0.0000 0.0000 15.2735 0.0000 0.0000 0.0000 15.2735 Spin-dipolar contribution to J (Hz): 0.0522 -0.0228 -0.0147 -0.0184 -0.0341 -0.0173 -0.0008 -0.0456 0.0359 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0068 -0.6530 -0.2277 -0.6530 -0.2978 -0.1635 -0.2277 -0.1635 0.3045 Total spin-spin coupling tensor J (Hz): 14.9696 -0.6435 -0.2477 -0.6478 15.4430 0.1560 -0.1972 0.1072 15.4364 Diagonalized JT*J matrix: J[17,19](DSO) -4.073 -4.574 1.533 iso= -2.371 J[17,19](PSO) 4.057 4.265 -1.233 iso= 2.363 J[17,19](FC) 15.273 15.273 15.273 iso= 15.273 J[17,19](SD) 0.001 0.048 0.005 iso= 0.018 J[17,19](SD/FC) -0.752 0.336 0.416 iso= -0.000 --------------- --------------- --------------- --------------- J[17,19](Total) 14.506 15.349 15.995 iso= 15.283 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4821 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3601 4.4921 2.2036 -0.7407 0.4587 0.7912 0.4396 5.0282 1.2375 Paramagnetic contribution to J (Hz): 1.2329 -4.0388 -1.8414 1.1280 -0.3044 -0.3219 -0.0588 -4.5157 -1.2606 Fermi-contact contribution to J (Hz): 3.7906 0.0000 0.0000 0.0000 3.7906 0.0000 0.0000 0.0000 3.7906 Spin-dipolar contribution to J (Hz): 0.1129 -0.0204 0.1438 0.0261 0.1602 0.0095 0.0008 0.0801 0.0328 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2503 -0.0048 0.0388 -0.0048 -0.1013 0.2455 0.0388 0.2455 0.3516 Total spin-spin coupling tensor J (Hz): 3.5260 0.4282 0.5448 0.4087 4.0038 0.7243 0.4204 0.8380 4.1519 Diagonalized JT*J matrix: J[17,20](DSO) -1.788 -2.494 4.619 iso= 0.112 J[17,20](PSO) 1.377 2.074 -3.783 iso= -0.111 J[17,20](FC) 3.791 3.791 3.791 iso= 3.791 J[17,20](SD) 0.022 0.114 0.170 iso= 0.102 J[17,20](SD/FC) -0.138 -0.184 0.322 iso= -0.000 --------------- --------------- --------------- --------------- J[17,20](Total) 3.263 3.300 5.118 iso= 3.894 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8832 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3966 2.5947 0.2045 0.6471 1.0937 0.0067 0.4431 0.3256 -2.6520 Paramagnetic contribution to J (Hz): 2.3518 -2.4241 -0.2072 -0.4406 -0.9265 -0.0385 -0.4332 -0.3431 2.5042 Fermi-contact contribution to J (Hz): -0.5914 0.0000 0.0000 0.0000 -0.5914 0.0000 0.0000 0.0000 -0.5914 Spin-dipolar contribution to J (Hz): 0.0095 -0.0157 -0.0133 -0.0063 -0.0152 -0.0070 0.0251 0.0217 0.0009 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0183 -0.0957 0.1377 -0.0957 -0.1848 0.0355 0.1377 0.0355 0.1665 Total spin-spin coupling tensor J (Hz): -0.6084 0.0592 0.1216 0.1044 -0.6243 -0.0032 0.1727 0.0397 -0.5718 Diagonalized JT*J matrix: J[17,21](DSO) -1.134 0.292 -3.113 iso= -1.318 J[17,21](PSO) 1.131 -0.151 2.950 iso= 1.310 J[17,21](FC) -0.591 -0.591 -0.591 iso= -0.591 J[17,21](SD) 0.007 -0.019 0.008 iso= -0.002 J[17,21](SD/FC) 0.169 -0.157 -0.012 iso= 0.000 --------------- --------------- --------------- --------------- J[17,21](Total) -0.419 -0.627 -0.758 iso= -0.601 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3623 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.8512 -0.2584 0.3712 -0.3826 2.4422 -0.2770 0.0147 -2.8692 -1.3835 Paramagnetic contribution to J (Hz): 2.6530 0.3730 -0.4044 0.4716 -2.1986 0.0743 -0.0602 2.7128 1.2366 Fermi-contact contribution to J (Hz): -0.2081 0.0000 0.0000 0.0000 -0.2081 0.0000 0.0000 0.0000 -0.2081 Spin-dipolar contribution to J (Hz): 0.0260 -0.0059 -0.0053 -0.0005 0.0183 -0.0043 -0.0079 -0.0195 -0.0166 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0492 -0.2137 0.0810 -0.2137 0.0480 0.0292 0.0810 0.0292 0.0012 Total spin-spin coupling tensor J (Hz): -0.4295 -0.1049 0.0425 -0.1252 0.1018 -0.1777 0.0276 -0.1467 -0.3704 Diagonalized JT*J matrix: J[17,22](DSO) 2.897 -1.884 -2.806 iso= -0.597 J[17,22](PSO) -2.644 1.679 2.656 iso= 0.564 J[17,22](FC) -0.208 -0.208 -0.208 iso= -0.208 J[17,22](SD) 0.022 -0.020 0.025 iso= 0.009 J[17,22](SD/FC) 0.105 0.016 -0.121 iso= 0.000 --------------- --------------- --------------- --------------- J[17,22](Total) 0.173 -0.418 -0.453 iso= -0.233 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4480 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.2967 1.3545 0.3259 -1.2025 2.0255 0.7104 -0.7581 -3.1957 4.0903 Paramagnetic contribution to J (Hz): -1.2599 -1.0905 -0.8681 1.4103 -2.3038 -0.9581 0.2417 2.8975 -3.8543 Fermi-contact contribution to J (Hz): -0.1002 0.0000 0.0000 0.0000 -0.1002 0.0000 0.0000 0.0000 -0.1002 Spin-dipolar contribution to J (Hz): -0.0551 -0.0476 -0.0284 0.0730 -0.0548 -0.1009 0.0167 0.0452 0.0394 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3039 0.1336 -0.3060 0.1336 -0.2112 -0.3860 -0.3060 -0.3860 0.5150 Total spin-spin coupling tensor J (Hz): -0.4223 0.3500 -0.8767 0.4144 -0.6444 -0.7346 -0.8057 -0.6390 0.6902 Diagonalized JT*J matrix: J[17,23](DSO) 1.538 1.682 4.192 iso= 2.471 J[17,23](PSO) -1.864 -2.083 -3.471 iso= -2.473 J[17,23](FC) -0.100 -0.100 -0.100 iso= -0.100 J[17,23](SD) -0.040 -0.067 0.036 iso= -0.024 J[17,23](SD/FC) -0.395 -0.352 0.746 iso= -0.000 --------------- --------------- --------------- --------------- J[17,23](Total) -0.860 -0.919 1.403 iso= -0.125 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6156 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1172 1.8870 -0.2449 0.6512 -0.1644 -0.2189 0.5144 -0.0176 -1.1161 Paramagnetic contribution to J (Hz): 0.1986 -1.8041 0.2144 -0.5673 0.1448 0.2134 -0.5398 0.0093 1.0644 Fermi-contact contribution to J (Hz): 0.0561 0.0000 0.0000 0.0000 0.0561 0.0000 0.0000 0.0000 0.0561 Spin-dipolar contribution to J (Hz): -0.0061 0.0124 0.0048 -0.0260 0.0211 0.0132 0.0021 -0.0240 -0.0223 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0198 0.0471 0.0598 0.0471 0.0639 0.0173 0.0598 0.0173 -0.0440 Total spin-spin coupling tensor J (Hz): 0.1116 0.1424 0.0341 0.1051 0.1215 0.0249 0.0366 -0.0150 -0.0619 Diagonalized JT*J matrix: J[17,24](DSO) -1.176 -1.254 1.032 iso= -0.466 J[17,24](PSO) 1.111 1.239 -0.942 iso= 0.469 J[17,24](FC) 0.056 0.056 0.056 iso= 0.056 J[17,24](SD) 0.010 -0.020 0.002 iso= -0.002 J[17,24](SD/FC) -0.004 -0.087 0.090 iso= -0.000 --------------- --------------- --------------- --------------- J[17,24](Total) -0.003 -0.065 0.239 iso= 0.057 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3517 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5648 1.4594 -0.4070 -0.8321 -0.5151 0.3467 -0.5824 -0.7873 0.1694 Paramagnetic contribution to J (Hz): -0.4498 -1.4245 0.3235 0.8648 0.4440 -0.3523 0.4878 0.7868 -0.1901 Fermi-contact contribution to J (Hz): 0.0317 0.0000 0.0000 0.0000 0.0317 0.0000 0.0000 0.0000 0.0317 Spin-dipolar contribution to J (Hz): -0.0180 0.0049 -0.0025 -0.0222 -0.0208 -0.0129 0.0339 0.0101 0.0026 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0349 0.0083 -0.0407 0.0083 -0.0340 -0.0056 -0.0407 -0.0056 -0.0009 Total spin-spin coupling tensor J (Hz): 0.1636 0.0481 -0.1267 0.0189 -0.0942 -0.0241 -0.1015 0.0041 0.0128 Diagonalized JT*J matrix: J[17,25](DSO) -0.165 -0.600 0.984 iso= 0.073 J[17,25](PSO) 0.104 0.525 -0.824 iso= -0.065 J[17,25](FC) 0.032 0.032 0.032 iso= 0.032 J[17,25](SD) 0.011 -0.019 -0.028 iso= -0.012 J[17,25](SD/FC) -0.027 -0.035 0.062 iso= -0.000 --------------- --------------- --------------- --------------- J[17,25](Total) -0.047 -0.097 0.226 iso= 0.027 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4752 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4889 -0.2107 -0.8211 3.5608 4.1327 -3.7121 1.1495 1.8057 -2.2095 Paramagnetic contribution to J (Hz): 1.2609 0.6900 0.7522 -3.0584 -3.4656 3.6333 -1.1495 -1.8233 1.7930 Fermi-contact contribution to J (Hz): 3.9243 0.0000 0.0000 0.0000 3.9243 0.0000 0.0000 0.0000 3.9243 Spin-dipolar contribution to J (Hz): 0.0786 0.0333 0.0103 0.0879 0.1593 0.0125 -0.1333 0.0697 0.0748 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2633 -0.0827 0.0135 -0.0827 0.3740 -0.2372 0.0135 -0.2372 -0.1107 Total spin-spin coupling tensor J (Hz): 3.5116 0.4299 -0.0451 0.5075 5.1247 -0.3035 -0.1198 -0.1851 3.4719 Diagonalized JT*J matrix: J[18,19](DSO) -1.756 -2.512 4.702 iso= 0.145 J[18,19](PSO) 1.344 2.101 -3.857 iso= -0.137 J[18,19](FC) 3.924 3.924 3.924 iso= 3.924 J[18,19](SD) 0.020 0.117 0.176 iso= 0.104 J[18,19](SD/FC) -0.152 -0.191 0.343 iso= -0.000 --------------- --------------- --------------- --------------- J[18,19](Total) 3.381 3.440 5.287 iso= 4.036 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4596 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.6015 3.2310 -3.0686 0.4804 -0.6778 -0.9815 2.7915 2.1870 -2.5964 Paramagnetic contribution to J (Hz): -3.0150 -2.6489 3.1424 0.0697 0.5353 0.9810 -2.6668 -2.0944 2.1641 Fermi-contact contribution to J (Hz): 3.4722 0.0000 0.0000 0.0000 3.4722 0.0000 0.0000 0.0000 3.4722 Spin-dipolar contribution to J (Hz): 0.1070 0.1010 -0.0061 0.0752 0.0543 0.0154 0.0867 -0.1088 0.1186 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4647 -0.0537 -0.1099 -0.0537 -0.2427 0.0136 -0.1099 0.0136 -0.2219 Total spin-spin coupling tensor J (Hz): 4.6304 0.6294 -0.0422 0.5716 3.1413 0.0285 0.1015 -0.0026 2.9365 Diagonalized JT*J matrix: J[18,20](DSO) -1.764 -2.203 4.294 iso= 0.109 J[18,20](PSO) 1.340 1.774 -3.429 iso= -0.105 J[18,20](FC) 3.472 3.472 3.472 iso= 3.472 J[18,20](SD) 0.042 0.081 0.157 iso= 0.093 J[18,20](SD/FC) -0.161 -0.188 0.349 iso= -0.000 --------------- --------------- --------------- --------------- J[18,20](Total) 2.929 2.937 4.843 iso= 3.569 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3287 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0542 1.5066 -1.6822 1.7164 -0.8408 -1.7620 -0.0584 -0.0926 -2.3102 Paramagnetic contribution to J (Hz): 1.1316 -1.3488 1.6068 -1.5557 0.9036 1.6844 -0.0331 0.0042 2.2332 Fermi-contact contribution to J (Hz): 0.3214 0.0000 0.0000 0.0000 0.3214 0.0000 0.0000 0.0000 0.3214 Spin-dipolar contribution to J (Hz): 0.0208 -0.0064 -0.0099 0.0016 0.0193 -0.0086 0.0120 0.0136 0.0233 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0394 -0.3136 0.1016 -0.3136 -0.0079 0.0414 0.1016 0.0414 -0.0315 Total spin-spin coupling tensor J (Hz): 0.4590 -0.1622 0.0163 -0.1512 0.3955 -0.0449 0.0221 -0.0335 0.2362 Diagonalized JT*J matrix: J[18,21](DSO) -2.765 1.126 -2.566 iso= -1.402 J[18,21](PSO) 2.650 -0.860 2.478 iso= 1.423 J[18,21](FC) 0.321 0.321 0.321 iso= 0.321 J[18,21](SD) 0.024 0.017 0.022 iso= 0.021 J[18,21](SD/FC) -0.006 -0.329 0.336 iso= 0.000 --------------- --------------- --------------- --------------- J[18,21](Total) 0.224 0.275 0.592 iso= 0.364 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8849 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.7955 0.2086 -0.8125 1.3817 -0.8049 -2.4376 -1.4918 -1.6840 -0.3623 Paramagnetic contribution to J (Hz): 2.7127 -0.0781 0.6676 -1.2770 0.8532 2.2629 1.3827 1.5094 0.3690 Fermi-contact contribution to J (Hz): -0.6214 0.0000 0.0000 0.0000 -0.6214 0.0000 0.0000 0.0000 -0.6214 Spin-dipolar contribution to J (Hz): 0.0124 -0.0217 -0.0203 -0.0081 -0.0088 -0.0082 0.0210 0.0188 -0.0003 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0217 -0.1183 -0.0322 -0.1183 -0.0502 0.1967 -0.0322 0.1967 0.0719 Total spin-spin coupling tensor J (Hz): -0.7134 -0.0094 -0.1974 -0.0216 -0.6320 0.0138 -0.1203 0.0409 -0.5431 Diagonalized JT*J matrix: J[18,22](DSO) -0.720 -0.118 -3.124 iso= -1.321 J[18,22](PSO) 0.749 0.234 2.952 iso= 1.312 J[18,22](FC) -0.621 -0.621 -0.621 iso= -0.621 J[18,22](SD) 0.007 -0.013 0.009 iso= 0.001 J[18,22](SD/FC) 0.143 -0.119 -0.024 iso= -0.000 --------------- --------------- --------------- --------------- J[18,22](Total) -0.443 -0.637 -0.808 iso= -0.630 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9954 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2793 0.4806 -1.5053 -0.7987 -1.9248 0.6802 -1.6330 -0.9323 0.8802 Paramagnetic contribution to J (Hz): 1.3082 -0.4758 1.3260 0.8112 1.7947 -0.7129 1.4493 0.9184 -0.7711 Fermi-contact contribution to J (Hz): -0.0016 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0000 -0.0016 Spin-dipolar contribution to J (Hz): -0.0056 0.0038 0.0104 0.0012 -0.0015 0.0148 0.0117 -0.0087 0.0032 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1038 -0.0207 0.1912 -0.0207 0.0984 -0.0172 0.1912 -0.0172 0.0053 Total spin-spin coupling tensor J (Hz): -0.0820 -0.0121 0.0223 -0.0069 -0.0347 -0.0351 0.0191 -0.0398 0.1161 Diagonalized JT*J matrix: J[18,23](DSO) -1.645 -1.266 0.588 iso= -0.775 J[18,23](PSO) 1.532 1.302 -0.502 iso= 0.777 J[18,23](FC) -0.002 -0.002 -0.002 iso= -0.002 J[18,23](SD) -0.001 -0.005 0.002 iso= -0.001 J[18,23](SD/FC) 0.073 -0.113 0.040 iso= 0.000 --------------- --------------- --------------- --------------- J[18,23](Total) -0.043 -0.084 0.126 iso= -0.000 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7795 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.5708 -8.6681 -2.3042 -5.0042 0.6512 1.3612 4.8385 -6.1002 -7.2587 Paramagnetic contribution to J (Hz): -0.7737 6.5790 2.6142 3.1769 -0.0538 -1.2761 -4.0119 5.6428 6.7181 Fermi-contact contribution to J (Hz): -13.6593 0.0000 0.0000 0.0000 -13.6593 0.0000 0.0000 0.0000 -13.6593 Spin-dipolar contribution to J (Hz): 0.2175 -0.5735 -0.0784 -0.2467 0.2871 0.6117 0.5488 -0.0485 0.7539 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.2421 2.4081 -1.4545 2.4081 0.8471 -1.7409 -1.4545 -1.7409 -2.0890 Total spin-spin coupling tensor J (Hz): -11.4025 -0.2546 -1.2228 0.3340 -11.9278 -1.0442 -0.0791 -2.2467 -15.5349 Diagonalized JT*J matrix: J[19,20](DSO) -5.415 8.353 -7.975 iso= -1.679 J[19,20](PSO) 4.062 -5.609 7.437 iso= 1.964 J[19,20](FC) -13.659 -13.659 -13.659 iso= -13.659 J[19,20](SD) -0.287 0.655 0.890 iso= 0.420 J[19,20](SD/FC) 4.259 -1.325 -2.934 iso= 0.000 --------------- --------------- --------------- --------------- J[19,20](Total) -11.039 -11.586 -16.241 iso= -12.955 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4718 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.9196 -1.8117 -3.7608 3.1867 -2.2885 -3.1002 -0.6802 0.8750 -0.5113 Paramagnetic contribution to J (Hz): -2.4992 2.0584 3.1619 -2.9153 1.9129 2.8937 0.1223 -0.9941 0.4654 Fermi-contact contribution to J (Hz): 3.0233 0.0000 0.0000 0.0000 3.0233 0.0000 0.0000 0.0000 3.0233 Spin-dipolar contribution to J (Hz): 0.0761 -0.0045 -0.1063 0.1041 0.1086 0.0906 -0.0706 -0.0159 0.0766 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4480 -0.0262 -0.0244 -0.0262 -0.2083 0.0079 -0.0244 0.0079 -0.2397 Total spin-spin coupling tensor J (Hz): 3.9679 0.2160 -0.7295 0.3493 2.5479 -0.1080 -0.6529 -0.1272 2.8143 Diagonalized JT*J matrix: J[19,21](DSO) -1.280 -2.794 4.194 iso= 0.040 J[19,21](PSO) 0.865 2.360 -3.346 iso= -0.040 J[19,21](FC) 3.023 3.023 3.023 iso= 3.023 J[19,21](SD) -0.016 0.125 0.153 iso= 0.087 J[19,21](SD/FC) -0.112 -0.207 0.319 iso= -0.000 --------------- --------------- --------------- --------------- J[19,21](Total) 2.480 2.507 4.343 iso= 3.110 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4596 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9846 -0.4116 0.7663 1.4295 -2.0121 -2.6745 -3.1025 2.4787 4.7487 Paramagnetic contribution to J (Hz): 1.6606 0.4133 -1.1523 -1.3698 1.6056 2.5026 2.7222 -2.5948 -4.0122 Fermi-contact contribution to J (Hz): 4.8764 0.0000 0.0000 0.0000 4.8764 0.0000 0.0000 0.0000 4.8764 Spin-dipolar contribution to J (Hz): 0.0897 0.0041 -0.0176 -0.1299 0.0699 -0.0740 -0.0865 -0.0397 0.1725 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2692 -0.0170 0.0305 -0.0170 -0.1919 0.1855 0.0305 0.1855 0.4610 Total spin-spin coupling tensor J (Hz): 4.3729 -0.0112 -0.3730 -0.0872 4.3478 -0.0604 -0.4363 0.0297 6.2464 Diagonalized JT*J matrix: J[19,22](DSO) -1.712 -2.470 4.934 iso= 0.251 J[19,22](PSO) 1.286 2.056 -4.089 iso= -0.249 J[19,22](FC) 4.876 4.876 4.876 iso= 4.876 J[19,22](SD) 0.008 0.135 0.190 iso= 0.111 J[19,22](SD/FC) -0.199 -0.220 0.418 iso= -0.000 --------------- --------------- --------------- --------------- J[19,22](Total) 4.259 4.378 6.330 iso= 4.989 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9462 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.7817 -0.7638 -0.4110 -1.3641 -1.1826 1.8408 -1.4701 2.0626 -0.2440 Paramagnetic contribution to J (Hz): 2.7255 0.6632 0.2850 1.2789 1.1311 -1.7046 1.3582 -1.9063 0.3470 Fermi-contact contribution to J (Hz): -0.4181 0.0000 0.0000 0.0000 -0.4181 0.0000 0.0000 0.0000 -0.4181 Spin-dipolar contribution to J (Hz): 0.0177 0.0008 0.0378 -0.0063 0.0059 -0.0200 -0.0248 0.0159 -0.0088 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0062 -0.0184 0.1590 -0.0184 0.1036 -0.1574 0.1590 -0.1574 -0.1098 Total spin-spin coupling tensor J (Hz): -0.4504 -0.1183 0.0708 -0.1098 -0.3601 -0.0412 0.0223 0.0147 -0.4337 Diagonalized JT*J matrix: J[19,23](DSO) -1.468 0.400 -3.140 iso= -1.403 J[19,23](PSO) 1.438 -0.272 3.037 iso= 1.401 J[19,23](FC) -0.418 -0.418 -0.418 iso= -0.418 J[19,23](SD) 0.014 -0.006 0.007 iso= 0.005 J[19,23](SD/FC) 0.160 -0.136 -0.024 iso= 0.000 --------------- --------------- --------------- --------------- J[19,23](Total) -0.274 -0.432 -0.538 iso= -0.415 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5905 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4845 -1.3013 -1.6525 0.4257 -1.3671 -0.2968 -0.0018 0.2637 -1.0832 Paramagnetic contribution to J (Hz): -0.3648 1.2889 1.5856 -0.4522 1.2990 0.3090 -0.0967 -0.2632 1.0381 Fermi-contact contribution to J (Hz): 0.0269 0.0000 0.0000 0.0000 0.0269 0.0000 0.0000 0.0000 0.0269 Spin-dipolar contribution to J (Hz): -0.0253 -0.0198 -0.0146 0.0300 -0.0071 -0.0019 0.0215 -0.0044 -0.0192 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0347 -0.0547 -0.0217 -0.0547 0.0326 -0.0031 -0.0217 -0.0031 0.0020 Total spin-spin coupling tensor J (Hz): 0.0867 -0.0868 -0.1032 -0.0512 -0.0156 0.0073 -0.0987 -0.0071 -0.0352 Diagonalized JT*J matrix: J[19,24](DSO) -1.221 -1.323 0.578 iso= -0.655 J[19,24](PSO) 1.161 1.276 -0.464 iso= 0.657 J[19,24](FC) 0.027 0.027 0.027 iso= 0.027 J[19,24](SD) -0.008 -0.016 -0.027 iso= -0.017 J[19,24](SD/FC) 0.020 -0.060 0.040 iso= -0.000 --------------- --------------- --------------- --------------- J[19,24](Total) -0.022 -0.096 0.154 iso= 0.012 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4646 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0313 2.1849 -3.5752 -0.7312 2.1147 -5.2426 0.9993 -0.7827 -0.0429 Paramagnetic contribution to J (Hz): 1.7461 -1.8520 3.2558 1.0481 -1.9185 4.6320 -1.2460 0.2237 0.1566 Fermi-contact contribution to J (Hz): 4.4734 0.0000 0.0000 0.0000 4.4734 0.0000 0.0000 0.0000 4.4734 Spin-dipolar contribution to J (Hz): 0.0934 0.1438 0.0617 0.0107 0.0623 -0.0889 -0.0189 -0.0419 0.1447 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2520 -0.0401 0.0323 -0.0401 0.3962 -0.2010 0.0323 -0.2010 -0.1441 Total spin-spin coupling tensor J (Hz): 4.0296 0.4367 -0.2254 0.2875 5.1280 -0.9005 -0.2333 -0.8019 4.5877 Diagonalized JT*J matrix: J[20,21](DSO) -1.752 -2.716 4.508 iso= 0.013 J[20,21](PSO) 1.336 2.295 -3.647 iso= -0.005 J[20,21](FC) 4.473 4.473 4.473 iso= 4.473 J[20,21](SD) 0.007 0.121 0.172 iso= 0.100 J[20,21](SD/FC) -0.151 -0.194 0.345 iso= 0.000 --------------- --------------- --------------- --------------- J[20,21](Total) 3.914 3.980 5.851 iso= 4.582 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0834 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.7302 -0.9981 2.0240 -1.4108 -3.0179 -3.4974 2.2081 -2.1945 0.4461 Paramagnetic contribution to J (Hz): 4.3944 0.9311 -1.9255 1.3633 2.9147 3.0979 -2.0801 1.7840 -0.0145 Fermi-contact contribution to J (Hz): 13.8122 0.0000 0.0000 0.0000 13.8122 0.0000 0.0000 0.0000 13.8122 Spin-dipolar contribution to J (Hz): 0.0516 -0.0202 -0.0002 0.0119 0.0324 0.0509 0.0076 0.0270 -0.0267 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2234 -0.3289 0.6329 -0.3289 0.1552 0.3174 0.6329 0.3174 -0.3785 Total spin-spin coupling tensor J (Hz): 13.7514 -0.4161 0.7312 -0.3646 13.8966 -0.0312 0.7685 -0.0661 13.8387 Diagonalized JT*J matrix: J[20,22](DSO) -4.049 -4.623 1.370 iso= -2.434 J[20,22](PSO) 4.038 4.302 -1.046 iso= 2.432 J[20,22](FC) 13.812 13.812 13.812 iso= 13.812 J[20,22](SD) 0.002 0.051 0.004 iso= 0.019 J[20,22](SD/FC) -0.832 0.301 0.531 iso= 0.000 --------------- --------------- --------------- --------------- J[20,22](Total) 12.972 13.844 14.671 iso= 13.829 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3975 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.7007 0.0968 0.2757 0.0247 -1.7717 2.6068 1.0303 -0.2757 2.2908 Paramagnetic contribution to J (Hz): 2.5117 -0.0890 -0.3301 -0.0305 1.6160 -2.4779 -1.1265 0.4144 -2.0057 Fermi-contact contribution to J (Hz): -0.1900 0.0000 0.0000 0.0000 -0.1900 0.0000 0.0000 0.0000 -0.1900 Spin-dipolar contribution to J (Hz): -0.0139 0.0237 0.0168 0.0105 -0.0046 0.0247 -0.0168 -0.0164 -0.0143 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0715 0.0355 0.2303 0.0355 0.0489 -0.0102 0.2303 -0.0102 -0.1205 Total spin-spin coupling tensor J (Hz): -0.3214 0.0670 0.1927 0.0402 -0.3014 0.1434 0.1174 0.1121 -0.0398 Diagonalized JT*J matrix: J[20,23](DSO) 1.747 -2.043 -1.886 iso= -0.727 J[20,23](PSO) -1.616 1.840 1.897 iso= 0.707 J[20,23](FC) -0.190 -0.190 -0.190 iso= -0.190 J[20,23](SD) -0.004 -0.015 -0.013 iso= -0.011 J[20,23](SD/FC) 0.134 0.056 -0.190 iso= -0.000 --------------- --------------- --------------- --------------- J[20,23](Total) 0.071 -0.352 -0.382 iso= -0.221 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6452 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3543 0.6338 -2.7593 0.5972 0.1676 -0.9231 0.6291 -0.2459 0.3222 Paramagnetic contribution to J (Hz): -0.2448 -0.5871 2.5594 -0.5257 -0.2786 0.9007 -0.8179 0.1985 -0.3467 Fermi-contact contribution to J (Hz): 0.1158 0.0000 0.0000 0.0000 0.1158 0.0000 0.0000 0.0000 0.1158 Spin-dipolar contribution to J (Hz): 0.0364 -0.0159 -0.0163 -0.0126 -0.0164 -0.0167 0.0149 0.0141 0.0344 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0396 0.0780 -0.0290 0.0780 -0.0128 -0.0629 -0.0290 -0.0629 0.0525 Total spin-spin coupling tensor J (Hz): 0.2221 0.1088 -0.2452 0.1369 -0.0244 -0.1020 -0.2029 -0.0962 0.1782 Diagonalized JT*J matrix: J[20,24](DSO) -0.666 -0.246 1.756 iso= 0.281 J[20,24](PSO) 0.515 0.123 -1.508 iso= -0.290 J[20,24](FC) 0.116 0.116 0.116 iso= 0.116 J[20,24](SD) 0.024 0.003 0.027 iso= 0.018 J[20,24](SD/FC) -0.012 -0.070 0.083 iso= 0.000 --------------- --------------- --------------- --------------- J[20,24](Total) -0.023 -0.074 0.474 iso= 0.125 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4068 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0760 0.1138 -1.9282 -0.5234 -1.1778 1.2473 -0.1972 -0.1015 0.3546 Paramagnetic contribution to J (Hz): 1.0846 -0.1395 1.8114 0.4903 1.1187 -1.1979 0.0817 0.1129 -0.3396 Fermi-contact contribution to J (Hz): 0.2171 0.0000 0.0000 0.0000 0.2171 0.0000 0.0000 0.0000 0.2171 Spin-dipolar contribution to J (Hz): 0.0341 0.0268 0.0248 0.0310 -0.0072 -0.0046 -0.0218 0.0006 0.0146 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0845 -0.0259 0.0534 -0.0259 0.0321 0.0377 0.0534 0.0377 0.0524 Total spin-spin coupling tensor J (Hz): 0.1753 -0.0248 -0.0386 -0.0279 0.1829 0.0825 -0.0839 0.0496 0.2992 Diagonalized JT*J matrix: J[20,25](DSO) -1.660 -1.290 1.051 iso= -0.633 J[20,25](PSO) 1.575 1.231 -0.943 iso= 0.621 J[20,25](FC) 0.217 0.217 0.217 iso= 0.217 J[20,25](SD) 0.010 0.026 0.005 iso= 0.014 J[20,25](SD/FC) 0.008 -0.032 0.024 iso= 0.000 --------------- --------------- --------------- --------------- J[20,25](Total) 0.150 0.154 0.353 iso= 0.219 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7762 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.7335 5.8848 5.5534 -2.4372 -7.2925 -1.4754 7.4873 5.3569 -0.2198 Paramagnetic contribution to J (Hz): -1.5813 -5.0865 -3.6717 2.6549 6.8305 1.4856 -5.4883 -4.8951 0.3992 Fermi-contact contribution to J (Hz): -13.8010 0.0000 0.0000 0.0000 -13.8010 0.0000 0.0000 0.0000 -13.8010 Spin-dipolar contribution to J (Hz): 0.2728 0.4321 0.3551 -0.2485 0.8279 -0.4682 0.5219 0.1107 0.1042 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.8860 -0.4851 -2.5448 -0.4851 -2.7682 1.0704 -2.5448 1.0704 1.8822 Total spin-spin coupling tensor J (Hz): -11.4900 0.7454 -0.3080 -0.5159 -16.2034 0.6124 -0.0239 1.6429 -11.6352 Diagonalized JT*J matrix: J[21,22](DSO) -5.211 8.214 -7.782 iso= -1.593 J[21,22](PSO) 3.884 -5.485 7.250 iso= 1.883 J[21,22](FC) -13.801 -13.801 -13.801 iso= -13.801 J[21,22](SD) -0.287 0.622 0.869 iso= 0.402 J[21,22](SD/FC) 4.134 -1.130 -3.003 iso= -0.000 --------------- --------------- --------------- --------------- J[21,22](Total) -11.282 -11.580 -16.467 iso= -13.110 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1176 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.1878 1.3841 1.1071 1.6000 0.1257 2.5050 1.4417 3.5917 -2.6998 Paramagnetic contribution to J (Hz): 4.8303 -1.3117 -1.0314 -1.6677 0.0949 -2.1592 -1.4622 -3.2296 2.6566 Fermi-contact contribution to J (Hz): 12.6159 0.0000 0.0000 0.0000 12.6159 0.0000 0.0000 0.0000 12.6159 Spin-dipolar contribution to J (Hz): -0.0339 0.0186 0.0100 0.0164 -0.0779 -0.0802 -0.0096 -0.0814 -0.0111 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1411 0.4339 0.3700 0.4339 -0.2251 -0.4253 0.3700 -0.4253 0.0840 Total spin-spin coupling tensor J (Hz): 12.3656 0.5249 0.4557 0.3826 12.5335 -0.1597 0.3399 -0.1446 12.6456 Diagonalized JT*J matrix: J[21,23](DSO) -3.774 -4.347 0.359 iso= -2.587 J[21,23](PSO) 3.783 4.075 -0.276 iso= 2.527 J[21,23](FC) 12.616 12.616 12.616 iso= 12.616 J[21,23](SD) -0.093 0.039 -0.068 iso= -0.041 J[21,23](SD/FC) -0.738 0.363 0.375 iso= 0.000 --------------- --------------- --------------- --------------- J[21,23](Total) 11.793 12.746 13.005 iso= 12.515 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4643 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.1826 -4.2911 -2.0902 0.9189 1.1516 -0.3428 0.8487 -0.3863 1.2411 Paramagnetic contribution to J (Hz): -1.7332 3.7611 1.7984 -1.4474 -1.3745 0.4139 -1.1740 0.4735 -1.5889 Fermi-contact contribution to J (Hz): -0.4618 0.0000 0.0000 0.0000 -0.4618 0.0000 0.0000 0.0000 -0.4618 Spin-dipolar contribution to J (Hz): 0.1327 0.0469 0.0425 -0.0642 0.0757 0.0600 -0.0340 0.0472 0.0257 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3348 -0.4910 -0.2420 -0.4910 -0.1378 -0.0806 -0.2420 -0.0806 -0.1969 Total spin-spin coupling tensor J (Hz): 0.4550 -0.9741 -0.4913 -1.0837 -0.7468 0.0505 -0.6013 0.0538 -0.9808 Diagonalized JT*J matrix: J[21,24](DSO) 1.469 3.336 -0.230 iso= 1.525 J[21,24](PSO) -1.843 -2.594 -0.259 iso= -1.566 J[21,24](FC) -0.462 -0.462 -0.462 iso= -0.462 J[21,24](SD) -0.008 0.126 0.116 iso= 0.078 J[21,24](SD/FC) -0.114 0.612 -0.497 iso= 0.000 --------------- --------------- --------------- --------------- J[21,24](Total) -0.958 1.018 -1.332 iso= -0.424 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7524 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6337 -2.4467 -1.2667 -0.5548 -0.3198 1.3032 -0.3271 1.7074 -1.7090 Paramagnetic contribution to J (Hz): 2.6038 2.2344 1.1320 0.3955 0.2445 -1.2639 0.2267 -1.6535 1.5961 Fermi-contact contribution to J (Hz): -0.1308 0.0000 0.0000 0.0000 -0.1308 0.0000 0.0000 0.0000 -0.1308 Spin-dipolar contribution to J (Hz): 0.0189 0.0646 0.0420 -0.0468 -0.0025 -0.0083 -0.0392 -0.0052 0.0005 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0707 0.1353 0.0953 0.1353 -0.1217 -0.2584 0.0953 -0.2584 0.1924 Total spin-spin coupling tensor J (Hz): -0.2125 -0.0124 0.0026 -0.0708 -0.3303 -0.2274 -0.0443 -0.2096 -0.0508 Diagonalized JT*J matrix: J[21,25](DSO) -2.659 -1.663 -0.340 iso= -1.554 J[21,25](PSO) 2.515 1.735 0.194 iso= 1.481 J[21,25](FC) -0.131 -0.131 -0.131 iso= -0.131 J[21,25](SD) 0.005 0.014 -0.002 iso= 0.006 J[21,25](SD/FC) 0.338 -0.158 -0.179 iso= 0.000 --------------- --------------- --------------- --------------- J[21,25](Total) 0.068 -0.204 -0.458 iso= -0.198 ----------------------------------------------------------- NUCLEUS A = H 22 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5444 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0828 0.0777 0.7381 -3.7271 3.7785 -1.2226 -2.0695 3.0549 -2.0076 Paramagnetic contribution to J (Hz): 1.8763 -0.5115 -0.8325 3.3557 -3.1915 1.5357 1.9154 -2.7494 1.6941 Fermi-contact contribution to J (Hz): 4.4263 0.0000 0.0000 0.0000 4.4263 0.0000 0.0000 0.0000 4.4263 Spin-dipolar contribution to J (Hz): 0.1356 0.0446 0.0394 -0.1795 0.1336 0.0154 0.0659 0.1256 0.0929 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4753 0.4271 0.0775 0.4271 0.5780 -0.1008 0.0775 -0.1008 -0.1027 Total spin-spin coupling tensor J (Hz): 3.8801 0.0380 0.0225 -0.1238 5.7249 0.2277 -0.0108 0.3302 4.1031 Diagonalized JT*J matrix: J[22,23](DSO) -2.139 -2.203 4.030 iso= -0.104 J[22,23](PSO) 1.915 1.808 -3.344 iso= 0.126 J[22,23](FC) 4.426 4.426 4.426 iso= 4.426 J[22,23](SD) 0.122 0.082 0.158 iso= 0.121 J[22,23](SD/FC) -0.446 -0.055 0.502 iso= 0.000 --------------- --------------- --------------- --------------- J[22,23](Total) 3.878 4.057 5.772 iso= 4.569 ----------------------------------------------------------- NUCLEUS A = H 22 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6062 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.1777 -2.2406 1.5901 0.6807 -2.3653 -0.1945 0.8513 -0.3834 -2.0525 Paramagnetic contribution to J (Hz): -0.8861 2.1826 -1.5345 -0.7917 2.1911 0.1707 -0.8105 0.3884 1.8839 Fermi-contact contribution to J (Hz): -2.1999 0.0000 0.0000 0.0000 -2.1999 0.0000 0.0000 0.0000 -2.1999 Spin-dipolar contribution to J (Hz): -0.0540 -0.0221 0.0174 0.0725 -0.0228 -0.0260 -0.0215 -0.0195 -0.0069 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1261 -0.4364 -0.0684 -0.4364 -0.2559 -0.0718 -0.0684 -0.0718 0.1298 Total spin-spin coupling tensor J (Hz): -1.8362 -0.5165 0.0045 -0.4750 -2.6529 -0.1216 -0.0491 -0.0862 -2.2455 Diagonalized JT*J matrix: J[22,24](DSO) 1.207 -2.199 -2.249 iso= -1.080 J[22,24](PSO) -0.933 2.026 2.096 iso= 1.063 J[22,24](FC) -2.200 -2.200 -2.200 iso= -2.200 J[22,24](SD) -0.067 -0.001 -0.016 iso= -0.028 J[22,24](SD/FC) 0.391 0.144 -0.535 iso= 0.000 --------------- --------------- --------------- --------------- J[22,24](Total) -1.601 -2.230 -2.903 iso= -2.245 ----------------------------------------------------------- NUCLEUS A = H 22 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1814 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.5272 -1.8348 0.6800 -1.7473 -1.1299 -0.3749 -1.0798 0.8743 -2.6900 Paramagnetic contribution to J (Hz): 0.6322 1.7308 -0.7183 1.6089 1.1063 0.4106 1.0243 -0.8369 2.5884 Fermi-contact contribution to J (Hz): -1.3934 0.0000 0.0000 0.0000 -1.3934 0.0000 0.0000 0.0000 -1.3934 Spin-dipolar contribution to J (Hz): 0.0173 -0.0066 -0.0056 0.0163 0.0445 0.0216 -0.0097 0.0118 -0.0168 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3111 0.4686 0.3145 0.4686 -0.1879 -0.0695 0.3145 -0.0695 -0.1231 Total spin-spin coupling tensor J (Hz): -0.9601 0.3579 0.2705 0.3465 -1.5605 -0.0122 0.2493 -0.0202 -1.6350 Diagonalized JT*J matrix: J[22,25](DSO) -1.987 -1.993 -0.368 iso= -1.449 J[22,25](PSO) 1.966 1.902 0.459 iso= 1.442 J[22,25](FC) -1.393 -1.393 -1.393 iso= -1.393 J[22,25](SD) 0.022 -0.006 0.029 iso= 0.015 J[22,25](SD/FC) 0.654 -0.098 -0.556 iso= 0.000 --------------- --------------- --------------- --------------- J[22,25](Total) -0.738 -1.588 -1.829 iso= -1.385 ----------------------------------------------------------- NUCLEUS A = H 23 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1049 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4959 3.4097 2.7685 2.7767 -3.3972 1.2743 2.1527 1.1970 -4.1566 Paramagnetic contribution to J (Hz): 1.6838 -3.3089 -2.6873 -2.8121 2.6832 -1.5759 -2.1746 -1.5039 3.6290 Fermi-contact contribution to J (Hz): 17.7997 0.0000 0.0000 0.0000 17.7997 0.0000 0.0000 0.0000 17.7997 Spin-dipolar contribution to J (Hz): 0.3655 -0.1151 -0.0820 -0.0875 0.2113 0.1865 -0.0626 0.1835 0.0918 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.1469 0.6334 0.4430 0.6334 0.6088 0.1295 0.4430 0.1295 0.5380 Total spin-spin coupling tensor J (Hz): 17.2062 0.6190 0.4422 0.5105 17.9060 0.0143 0.3585 0.0061 17.9019 Diagonalized JT*J matrix: J[23,24](DSO) -5.270 -5.070 1.290 iso= -3.017 J[23,24](PSO) 5.114 4.767 -1.885 iso= 2.665 J[23,24](FC) 17.800 17.800 17.800 iso= 17.800 J[23,24](SD) 0.471 -0.043 0.241 iso= 0.223 J[23,24](SD/FC) -1.332 0.439 0.892 iso= -0.000 --------------- --------------- --------------- --------------- J[23,24](Total) 16.783 17.894 18.338 iso= 17.671 ----------------------------------------------------------- NUCLEUS A = H 23 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4489 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.6284 2.7554 2.2733 -2.9535 -2.6935 -1.0057 -2.0710 -0.9493 -2.2016 Paramagnetic contribution to J (Hz): -2.6895 -3.0217 -2.4562 3.1449 1.7288 0.6504 2.2190 0.5906 1.4520 Fermi-contact contribution to J (Hz): 10.6237 0.0000 0.0000 0.0000 10.6237 0.0000 0.0000 0.0000 10.6237 Spin-dipolar contribution to J (Hz): 0.1655 0.3513 0.2643 -0.3650 -0.0719 0.0703 -0.2555 0.0765 -0.1179 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3769 -0.0073 -0.0078 -0.0073 0.2101 0.0470 -0.0078 0.0470 0.1668 Total spin-spin coupling tensor J (Hz): 11.3511 0.0777 0.0735 -0.1809 9.7971 -0.2381 -0.1153 -0.2352 9.9229 Diagonalized JT*J matrix: J[23,25](DSO) -3.452 -1.442 3.628 iso= -0.422 J[23,25](PSO) 2.222 0.958 -2.688 iso= 0.164 J[23,25](FC) 10.624 10.624 10.624 iso= 10.624 J[23,25](SD) -0.018 -0.172 0.166 iso= -0.008 J[23,25](SD/FC) 0.239 0.137 -0.376 iso= -0.000 --------------- --------------- --------------- --------------- J[23,25](Total) 9.614 10.105 11.353 iso= 10.357 ----------------------------------------------------------- NUCLEUS A = H 24 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8796 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -9.4262 -3.0862 -2.2451 4.4720 1.5789 6.0924 3.3399 6.0711 -2.1722 Paramagnetic contribution to J (Hz): 9.2814 2.6807 1.9545 -3.8407 -0.3420 -4.2649 -2.8650 -4.2542 2.2885 Fermi-contact contribution to J (Hz): 3.2917 0.0000 0.0000 0.0000 3.2917 0.0000 0.0000 0.0000 3.2917 Spin-dipolar contribution to J (Hz): 0.7333 -0.8313 -0.6092 0.8072 0.2508 0.3178 0.6017 0.3089 0.0565 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.2406 0.0662 0.0224 0.0662 0.4078 -2.3231 0.0224 -2.3231 1.8328 Total spin-spin coupling tensor J (Hz): 1.6396 -1.1707 -0.8774 1.5047 5.1872 -0.1778 1.0990 -0.1973 5.2973 Diagonalized JT*J matrix: J[24,25](DSO) -8.648 -6.062 4.690 iso= -3.340 J[24,25](PSO) 8.645 5.016 -2.434 iso= 3.743 J[24,25](FC) 3.292 3.292 3.292 iso= 3.292 J[24,25](SD) 0.719 -0.141 0.462 iso= 0.347 J[24,25](SD/FC) -2.201 3.303 -1.102 iso= 0.000 --------------- --------------- --------------- --------------- J[24,25](Total) 1.807 5.408 4.908 iso= 4.041 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 10 H 11 H 12 H 13 H 14 H 15 H 10 H 0.000 3.568 10.099 -0.006 0.094 0.000 11 H 3.568 0.000 17.754 -0.490 0.062 0.000 12 H 10.099 17.754 0.000 10.583 -0.157 0.058 13 H -0.006 -0.490 10.583 0.000 4.496 -2.363 14 H 0.094 0.062 -0.157 4.496 0.000 18.544 15 H 0.000 0.000 0.058 -2.363 18.544 0.000 16 H 0.000 0.000 0.108 -2.215 11.024 2.964 17 H 0.000 -0.160 -0.290 3.062 -0.523 -0.250 18 H 0.018 0.059 -0.190 12.756 -0.616 -0.269 19 H 0.017 0.008 0.014 -0.288 0.000 0.052 20 H 0.000 0.000 -0.032 -0.635 0.000 0.155 21 H 0.000 0.018 0.000 -0.097 0.000 0.000 22 H -0.021 -0.013 -0.077 -0.463 0.034 0.000 23 H 0.000 0.001 0.000 -0.058 -0.013 -0.002 24 H 0.000 0.000 0.000 0.000 0.000 0.000 25 H 0.000 0.000 0.000 0.000 0.000 0.000 16 H 17 H 18 H 19 H 20 H 21 H 10 H 0.000 0.000 0.018 0.017 0.000 0.000 11 H 0.000 -0.160 0.059 0.008 0.000 0.018 12 H 0.108 -0.290 -0.190 0.014 -0.032 0.000 13 H -2.215 3.062 12.756 -0.288 -0.635 -0.097 14 H 11.024 -0.523 -0.616 0.000 0.000 0.000 15 H 2.964 -0.250 -0.269 0.052 0.155 0.000 16 H 0.000 -0.049 -0.001 0.000 0.000 0.000 17 H -0.049 0.000 -13.706 15.283 3.894 -0.601 18 H -0.001 -13.706 0.000 4.036 3.569 0.364 19 H 0.000 15.283 4.036 0.000 -12.955 3.110 20 H 0.000 3.894 3.569 -12.955 0.000 4.582 21 H 0.000 -0.601 0.364 3.110 4.582 0.000 22 H 0.000 -0.233 -0.630 4.989 13.829 -13.110 23 H 0.000 -0.125 -0.000 -0.415 -0.221 12.515 24 H 0.000 0.057 0.000 0.012 0.125 -0.424 25 H 0.000 0.027 0.000 0.000 0.219 -0.198 22 H 23 H 24 H 25 H 10 H -0.021 0.000 0.000 0.000 11 H -0.013 0.001 0.000 0.000 12 H -0.077 0.000 0.000 0.000 13 H -0.463 -0.058 0.000 0.000 14 H 0.034 -0.013 0.000 0.000 15 H 0.000 -0.002 0.000 0.000 16 H 0.000 0.000 0.000 0.000 17 H -0.233 -0.125 0.057 0.027 18 H -0.630 -0.000 0.000 0.000 19 H 4.989 -0.415 0.012 0.000 20 H 13.829 -0.221 0.125 0.219 21 H -13.110 12.515 -0.424 -0.198 22 H 0.000 4.569 -2.245 -1.385 23 H 4.569 0.000 17.671 10.357 24 H -2.245 17.671 0.000 4.041 25 H -1.385 10.357 4.041 0.000 NMR spin-spin coupling calculation done in 13.9 sec Maximum memory used throughout the entire PROP-calculation: 242.9 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_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 ... 467.131 sec (= 7.786 min) Startup calculation ... 9.018 sec (= 0.150 min) 1.9 % SCF iterations ... 127.435 sec (= 2.124 min) 27.3 % Property integrals ... 16.148 sec (= 0.269 min) 3.5 % SCF Response ... 299.365 sec (= 4.989 min) 64.1 % Property calculations ... 15.164 sec (= 0.253 min) 3.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 7 minutes 47 seconds 898 msec