***************** * 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 11:29:50 2026 * Host name: algochem-pc1 * Process ID: 21023 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,3} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcJ-3 F. Jensen, Theor. Chem. Acc. 126, 371 (2010). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = orca_sscc.inp | 1> ! PBE pcJ-3 autoaux tightscf | 2> | 3> *xyzfile 0 1 orca_opt.xyz | 4> | 5> %PAL NPROCS 10 END | 6> | 7> %eprnmr | 8> Nuclei = all H {ssall} | 9> end | 10> | 11> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.101141 -0.524119 -0.011337 C 1.718989 -0.896159 0.450258 C 0.628647 0.148166 0.220579 C -0.763909 -0.290049 0.716077 C -1.253879 -1.513613 -0.017114 C -1.640415 -2.664574 0.560055 C -1.784377 0.884051 0.625665 C -2.060651 1.376570 -0.766937 C -1.731802 2.592548 -1.237789 C 3.466893 0.615865 -0.624733 H 3.878534 -1.286474 0.182970 H 1.766113 -1.155133 1.534535 H 1.427657 -1.854910 -0.038170 H 0.565067 0.398259 -0.861166 H 0.905516 1.096472 0.731536 H -0.682465 -0.553310 1.794800 H -1.287465 -1.432857 -1.120273 H -1.996508 -3.520320 -0.034856 H -1.614587 -2.792903 1.655820 H -2.736057 0.540774 1.087960 H -1.405261 1.723919 1.246840 H -2.574222 0.669564 -1.444463 H -1.963631 2.895291 -2.271054 H -1.222123 3.335604 -0.600713 H 4.511336 0.788452 -0.927201 H 2.747464 1.418883 -0.851288 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.860307 -0.990441 -0.021424 1 C 6.0000 0 12.011 3.248418 -1.693495 0.850864 2 C 6.0000 0 12.011 1.187971 0.279993 0.416834 3 C 6.0000 0 12.011 -1.443579 -0.548113 1.353189 4 C 6.0000 0 12.011 -2.369488 -2.860314 -0.032341 5 C 6.0000 0 12.011 -3.099935 -5.035315 1.058351 6 C 6.0000 0 12.011 -3.371984 1.670614 1.182336 7 C 6.0000 0 12.011 -3.894066 2.601340 -1.449301 8 C 6.0000 0 12.011 -3.272631 4.899206 -2.339082 9 C 6.0000 0 12.011 6.551478 1.163816 -1.180574 10 H 1.0000 0 1.008 7.329367 -2.431084 0.345763 11 H 1.0000 0 1.008 3.337470 -2.182885 2.899851 12 H 1.0000 0 1.008 2.697881 -3.505272 -0.072131 13 H 1.0000 0 1.008 1.067822 0.752600 -1.627368 14 H 1.0000 0 1.008 1.711177 2.072032 1.382403 15 H 1.0000 0 1.008 -1.289672 -1.045604 3.391680 16 H 1.0000 0 1.008 -2.432956 -2.707707 -2.117009 17 H 1.0000 0 1.008 -3.772853 -6.652441 -0.065868 18 H 1.0000 0 1.008 -3.051127 -5.277822 3.129046 19 H 1.0000 0 1.008 -5.170398 1.021915 2.055946 20 H 1.0000 0 1.008 -2.655558 3.257735 2.356186 21 H 1.0000 0 1.008 -4.864575 1.265293 -2.729639 22 H 1.0000 0 1.008 -3.710725 5.471307 -4.291670 23 H 1.0000 0 1.008 -2.309478 6.303378 -1.135183 24 H 1.0000 0 1.008 8.525190 1.489958 -1.752156 25 H 1.0000 0 1.008 5.191955 2.681300 -1.608701 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503937451069 0.00000000 0.00000000 C 2 1 0 1.527158415368 116.15663914 0.00000000 C 3 2 1 1.541675344346 113.71539253 180.08367689 C 4 3 2 1.508226940973 111.57981308 297.84312768 C 5 4 3 1.344338260029 125.39857444 124.37855845 C 4 3 2 1.558216954974 111.02189536 172.48925418 C 7 4 3 1.502745027888 114.90552039 63.63284876 C 8 7 4 1.344784654578 125.16029588 246.22171789 C 1 2 3 1.345211023809 126.83157141 358.61859188 H 1 2 3 1.106019996529 114.93087719 178.83873884 H 2 1 3 1.115770951755 108.47335875 236.10999533 H 2 1 3 1.114737514130 108.57003949 124.02022477 H 3 2 1 1.112097644128 109.93132735 57.61879684 H 3 2 1 1.112213005070 109.64758233 301.91676048 H 4 3 2 1.113365523979 108.21222771 56.07809590 H 5 4 3 1.106620680366 115.80214506 304.46853223 H 6 5 4 1.101373024495 121.75396361 179.50691886 H 6 5 4 1.103556230126 121.27404790 359.52228636 H 7 4 3 1.112317665127 107.67781223 185.55008790 H 7 4 3 1.111290051924 108.27673996 300.94815494 H 8 7 4 1.105736920227 116.33736823 66.13337029 H 9 8 7 1.101378486041 121.70554940 180.08755626 H 9 8 7 1.103526498075 121.30946450 359.65898487 H 10 1 2 1.100969728849 121.06754011 180.26226531 H 10 1 2 1.101700123623 122.26993641 0.17852650 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842029905069 0.00000000 0.00000000 C 2 1 0 2.885911168159 116.15663914 0.00000000 C 3 2 1 2.913344188233 113.71539253 180.08367689 C 4 3 2 2.850135866241 111.57981308 297.84312768 C 5 4 3 2.540431142807 125.39857444 124.37855845 C 4 3 2 2.944603302133 111.02189536 172.48925418 C 7 4 3 2.839776551819 114.90552039 63.63284876 C 8 7 4 2.541274706253 125.16029588 246.22171789 C 1 2 3 2.542080427330 126.83157141 358.61859188 H 1 2 3 2.090074892081 114.93087719 178.83873884 H 2 1 3 2.108501527002 108.47335875 236.10999533 H 2 1 3 2.106548612914 108.57003949 124.02022477 H 3 2 1 2.101559981580 109.93132735 57.61879684 H 3 2 1 2.101777982167 109.64758233 301.91676048 H 4 3 2 2.103955927271 108.21222771 56.07809590 H 5 4 3 2.091210020025 115.80214506 304.46853223 H 6 5 4 2.081293387585 121.75396361 179.50691886 H 6 5 4 2.085419048321 121.27404790 359.52228636 H 7 4 3 2.101975761013 107.67781223 185.55008790 H 7 4 3 2.100033853487 108.27673996 300.94815494 H 8 7 4 2.089539955394 116.33736823 66.13337029 H 9 8 7 2.081303708411 121.70554940 180.08755626 H 9 8 7 2.085362862886 121.30946450 359.65898487 H 10 1 2 2.080531269262 121.06754011 180.26226531 H 10 1 2 2.081911515354 122.26993641 0.17852650 --------------------- 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 ... 76606 Total number of primitive shell pairs ... 225149 Primitive shell pairs kept ... 111857 la=0 lb=0: 11879 shell pairs la=1 lb=0: 18862 shell pairs la=1 lb=1: 7633 shell pairs la=2 lb=0: 11322 shell pairs la=2 lb=1: 9026 shell pairs la=2 lb=2: 2677 shell pairs la=3 lb=0: 5143 shell pairs la=3 lb=1: 4058 shell pairs la=3 lb=2: 2343 shell pairs la=3 lb=3: 559 shell pairs la=4 lb=0: 1222 shell pairs la=4 lb=1: 990 shell pairs la=4 lb=2: 584 shell pairs la=4 lb=3: 270 shell pairs la=4 lb=4: 38 shell pairs Checking whether 4 symmetric matrices of dimension 1538 fit in memory :Max Core in MB = 4096.00 MB in use = 99.28 MB left = 3996.72 MB needed = 36.12 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.9 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.0 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.6 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.272790558576 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.149e-06 Time for diagonalization ... 0.271 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.172 sec Total time needed ... 0.458 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 ... 116428 Total number of batches ... 1831 Average number of points per batch ... 63 Average number of grid points per atom ... 4478 Grids setup in 0.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 11.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 212.3 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 .... 499.2727905586 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 ( 0.8 sec) Making the grid ... done ( 0.3 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.8 sec) promolecular density results # of electrons = 75.992552430 EX = -55.732100103 EC = -2.450594696 EX+EC = -58.182694799 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 1.2 sec) Back transforming the eigenvectors ... done ( 0.2 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 3.6 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 5.0 sec Maximum memory used throughout the entire GUESS-calculation: 181.1 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 -389.9640648322758807 0.00e+00 6.62e-04 2.91e-02 1.66e-01 0.700 10.1 2 -390.1043141662196376 -1.40e-01 4.97e-04 1.76e-02 7.83e-02 0.700 12.6 ***Turning on AO-DIIS*** 3 -390.1547811974728575 -5.05e-02 2.16e-04 5.76e-03 2.47e-02 0.700 10.9 4 -390.1835756337848125 -2.88e-02 3.96e-04 8.59e-03 9.78e-03 0.000 6.0 5 -390.2484458479094656 -6.49e-02 9.67e-05 3.68e-03 7.24e-03 0.000 6.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -390.2491764921973072 -7.31e-04 3.56e-05 8.89e-04 1.62e-03 6.5 *** Restarting incremental Fock matrix formation *** 7 -390.2492342754046604 -5.78e-05 4.80e-05 1.37e-03 3.32e-04 6.1 8 -390.2492276185107585 6.66e-06 1.46e-05 5.28e-04 1.05e-03 5.1 9 -390.2492406063039425 -1.30e-05 1.66e-05 3.72e-04 3.19e-04 4.7 10 -390.2492389639680823 1.64e-06 5.39e-06 1.69e-04 1.40e-04 4.8 11 -390.2492424749691509 -3.51e-06 3.36e-06 8.97e-05 4.12e-05 4.6 12 -390.2492425314792399 -5.65e-08 1.24e-06 4.96e-05 8.55e-05 4.5 13 -390.2492422119051980 3.20e-07 1.89e-06 3.99e-05 1.27e-05 4.4 14 -390.2492421919765775 1.99e-08 8.77e-07 2.15e-05 9.14e-06 4.8 15 -390.2492425921910808 -4.00e-07 1.44e-06 5.45e-05 3.37e-06 4.6 16 -390.2492426451779011 -5.30e-08 8.64e-07 5.00e-05 7.26e-06 4.2 17 -390.2492430843999500 -4.39e-07 1.47e-06 6.36e-05 1.27e-06 4.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -390.24924300107875 Eh -10619.22177 eV Components: Nuclear Repulsion : 499.27279055857593 Eh 13585.90333 eV Electronic Energy : -889.52203355965469 Eh -24205.12510 eV One Electron Energy: -1514.53930150784345 Eh -41212.70961 eV Two Electron Energy: 625.01726794818876 Eh 17007.58451 eV Virial components: Potential Energy : -778.18566797369476 Eh -21175.50857 eV Kinetic Energy : 387.93642497261601 Eh 10556.28679 eV Virial Ratio : 2.00596184807504 DFT components: N(Alpha) : 38.000137721484 electrons N(Beta) : 38.000137721484 electrons N(Total) : 76.000275442968 electrons E(X) : -57.089888132045 Eh E(C) : -2.447542558423 Eh E(XC) : -59.537430690468 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.3922e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.3562e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4717e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6173e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2741e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.6745e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.903204 -269.4799 1 2.0000 -9.895130 -269.2602 2 2.0000 -9.894807 -269.2514 3 2.0000 -9.894702 -269.2485 4 2.0000 -9.890973 -269.1471 5 2.0000 -9.889834 -269.1161 6 2.0000 -9.886339 -269.0210 7 2.0000 -9.885012 -268.9848 8 2.0000 -9.883278 -268.9377 9 2.0000 -9.876370 -268.7497 10 2.0000 -0.758949 -20.6521 11 2.0000 -0.719935 -19.5904 12 2.0000 -0.700057 -19.0495 13 2.0000 -0.663917 -18.0661 14 2.0000 -0.634071 -17.2539 15 2.0000 -0.584949 -15.9173 16 2.0000 -0.546479 -14.8705 17 2.0000 -0.515409 -14.0250 18 2.0000 -0.480871 -13.0852 19 2.0000 -0.478818 -13.0293 20 2.0000 -0.427679 -11.6377 21 2.0000 -0.417926 -11.3724 22 2.0000 -0.414750 -11.2859 23 2.0000 -0.401432 -10.9235 24 2.0000 -0.386079 -10.5057 25 2.0000 -0.381935 -10.3930 26 2.0000 -0.355243 -9.6667 27 2.0000 -0.352617 -9.5952 28 2.0000 -0.340777 -9.2730 29 2.0000 -0.324390 -8.8271 30 2.0000 -0.315696 -8.5905 31 2.0000 -0.303115 -8.2482 32 2.0000 -0.288879 -7.8608 33 2.0000 -0.286763 -7.8032 34 2.0000 -0.282153 -7.6778 35 2.0000 -0.241601 -6.5743 36 2.0000 -0.229363 -6.2413 37 2.0000 -0.223243 -6.0748 38 0.0000 -0.039278 -1.0688 39 0.0000 -0.036372 -0.9897 40 0.0000 -0.025167 -0.6848 41 0.0000 -0.009317 -0.2535 42 0.0000 -0.003849 -0.1047 43 0.0000 -0.000847 -0.0231 44 0.0000 0.004174 0.1136 45 0.0000 0.020389 0.5548 46 0.0000 0.024109 0.6560 47 0.0000 0.027213 0.7405 48 0.0000 0.029991 0.8161 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.076770 1 C : -0.201286 2 C : -0.183866 3 C : 0.027773 4 C : -0.153313 5 C : -0.239652 6 C : -0.157530 7 C : -0.125450 8 C : -0.225021 9 C : -0.258107 10 H : 0.087697 11 H : 0.086569 12 H : 0.121353 13 H : 0.118506 14 H : 0.099205 15 H : 0.121110 16 H : 0.086645 17 H : 0.099210 18 H : 0.087055 19 H : 0.106995 20 H : 0.093784 21 H : 0.091115 22 H : 0.103991 23 H : 0.088984 24 H : 0.110148 25 H : 0.090855 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.162105 s : 3.162105 pz : 0.934361 p : 2.805901 px : 0.930489 py : 0.941051 dz2 : 0.016502 d : 0.100508 dxz : 0.017191 dyz : 0.012760 dx2y2 : 0.018084 dxy : 0.035972 f0 : 0.000546 f : 0.007785 f+1 : 0.000981 f-1 : 0.001292 f+2 : 0.000899 f-2 : 0.001084 f+3 : 0.001409 f-3 : 0.001575 g0 : 0.000031 g : 0.000471 g+1 : 0.000020 g-1 : 0.000025 g+2 : 0.000052 g-2 : 0.000040 g+3 : 0.000063 g-3 : 0.000059 g+4 : 0.000102 g-4 : 0.000080 1 C s : 3.311701 s : 3.311701 pz : 0.972260 p : 2.766484 px : 0.843700 py : 0.950523 dz2 : 0.026286 d : 0.115771 dxz : 0.018449 dyz : 0.018557 dx2y2 : 0.030860 dxy : 0.021619 f0 : 0.001069 f : 0.006881 f+1 : 0.000850 f-1 : 0.000420 f+2 : 0.000608 f-2 : 0.001065 f+3 : 0.001558 f-3 : 0.001310 g0 : 0.000077 g : 0.000448 g+1 : 0.000042 g-1 : 0.000069 g+2 : 0.000015 g-2 : 0.000030 g+3 : 0.000038 g-3 : 0.000033 g+4 : 0.000068 g-4 : 0.000077 2 C s : 3.236138 s : 3.236138 pz : 1.044634 p : 2.816271 px : 0.823055 py : 0.948582 dz2 : 0.029535 d : 0.123812 dxz : 0.017579 dyz : 0.021172 dx2y2 : 0.030671 dxy : 0.024855 f0 : 0.001074 f : 0.007204 f+1 : 0.000919 f-1 : 0.000460 f+2 : 0.000701 f-2 : 0.001111 f+3 : 0.001528 f-3 : 0.001411 g0 : 0.000078 g : 0.000441 g+1 : 0.000041 g-1 : 0.000070 g+2 : 0.000015 g-2 : 0.000032 g+3 : 0.000033 g-3 : 0.000035 g+4 : 0.000065 g-4 : 0.000072 3 C s : 3.108248 s : 3.108248 pz : 0.950055 p : 2.693708 px : 0.890419 py : 0.853234 dz2 : 0.037390 d : 0.160694 dxz : 0.022019 dyz : 0.025609 dx2y2 : 0.037052 dxy : 0.038624 f0 : 0.001139 f : 0.009118 f+1 : 0.000960 f-1 : 0.001182 f+2 : 0.000834 f-2 : 0.001255 f+3 : 0.001693 f-3 : 0.002054 g0 : 0.000073 g : 0.000459 g+1 : 0.000038 g-1 : 0.000066 g+2 : 0.000025 g-2 : 0.000039 g+3 : 0.000042 g-3 : 0.000036 g+4 : 0.000071 g-4 : 0.000068 4 C s : 3.197640 s : 3.197640 pz : 0.978886 p : 2.837125 px : 0.934993 py : 0.923247 dz2 : 0.035438 d : 0.110114 dxz : 0.006388 dyz : 0.021435 dx2y2 : 0.022242 dxy : 0.024611 f0 : 0.000958 f : 0.007961 f+1 : 0.000362 f-1 : 0.002167 f+2 : 0.000917 f-2 : 0.000954 f+3 : 0.001190 f-3 : 0.001413 g0 : 0.000115 g : 0.000473 g+1 : 0.000020 g-1 : 0.000073 g+2 : 0.000031 g-2 : 0.000023 g+3 : 0.000071 g-3 : 0.000069 g+4 : 0.000048 g-4 : 0.000023 5 C s : 3.258047 s : 3.258047 pz : 0.994340 p : 2.916331 px : 0.963171 py : 0.958820 dz2 : 0.018495 d : 0.059410 dxz : 0.003547 dyz : 0.016030 dx2y2 : 0.010389 dxy : 0.010949 f0 : 0.000956 f : 0.005424 f+1 : 0.000168 f-1 : 0.001151 f+2 : 0.000677 f-2 : 0.000669 f+3 : 0.000870 f-3 : 0.000933 g0 : 0.000114 g : 0.000439 g+1 : 0.000017 g-1 : 0.000074 g+2 : 0.000029 g-2 : 0.000021 g+3 : 0.000074 g-3 : 0.000058 g+4 : 0.000031 g-4 : 0.000020 6 C s : 3.241800 s : 3.241800 pz : 0.917919 p : 2.798850 px : 0.948372 py : 0.932559 dz2 : 0.016132 d : 0.109642 dxz : 0.024750 dyz : 0.030106 dx2y2 : 0.018812 dxy : 0.019841 f0 : 0.001366 f : 0.006797 f+1 : 0.000856 f-1 : 0.000832 f+2 : 0.000644 f-2 : 0.001292 f+3 : 0.000785 f-3 : 0.001022 g0 : 0.000066 g : 0.000441 g+1 : 0.000052 g-1 : 0.000065 g+2 : 0.000024 g-2 : 0.000056 g+3 : 0.000045 g-3 : 0.000033 g+4 : 0.000042 g-4 : 0.000059 7 C s : 3.196459 s : 3.196459 pz : 0.919602 p : 2.811034 px : 0.961403 py : 0.930029 dz2 : 0.020744 d : 0.109658 dxz : 0.016813 dyz : 0.038738 dx2y2 : 0.014405 dxy : 0.018958 f0 : 0.001193 f : 0.007825 f+1 : 0.001036 f-1 : 0.001719 f+2 : 0.000920 f-2 : 0.001070 f+3 : 0.000983 f-3 : 0.000905 g0 : 0.000076 g : 0.000474 g+1 : 0.000029 g-1 : 0.000085 g+2 : 0.000041 g-2 : 0.000057 g+3 : 0.000068 g-3 : 0.000042 g+4 : 0.000046 g-4 : 0.000028 8 C s : 3.235362 s : 3.235362 pz : 1.002216 p : 2.923245 px : 0.972807 py : 0.948222 dz2 : 0.013516 d : 0.060546 dxz : 0.004971 dyz : 0.021179 dx2y2 : 0.008068 dxy : 0.012813 f0 : 0.000565 f : 0.005429 f+1 : 0.000409 f-1 : 0.001131 f+2 : 0.000602 f-2 : 0.000863 f+3 : 0.000992 f-3 : 0.000867 g0 : 0.000066 g : 0.000439 g+1 : 0.000025 g-1 : 0.000087 g+2 : 0.000032 g-2 : 0.000041 g+3 : 0.000070 g-3 : 0.000042 g+4 : 0.000046 g-4 : 0.000028 9 C s : 3.236076 s : 3.236076 pz : 0.981483 p : 2.956692 px : 1.012251 py : 0.962959 dz2 : 0.008414 d : 0.059449 dxz : 0.007152 dyz : 0.008869 dx2y2 : 0.015783 dxy : 0.019231 f0 : 0.000486 f : 0.005449 f+1 : 0.000441 f-1 : 0.001262 f+2 : 0.000670 f-2 : 0.000694 f+3 : 0.001003 f-3 : 0.000894 g0 : 0.000018 g : 0.000440 g+1 : 0.000022 g-1 : 0.000025 g+2 : 0.000045 g-2 : 0.000031 g+3 : 0.000073 g-3 : 0.000048 g+4 : 0.000104 g-4 : 0.000073 10 H s : 0.865664 s : 0.865664 pz : 0.015938 p : 0.042887 px : 0.013599 py : 0.013351 dz2 : 0.000361 d : 0.003723 dxz : 0.000629 dyz : 0.000756 dx2y2 : 0.001483 dxy : 0.000494 f0 : 0.000004 f : 0.000029 f+1 : 0.000002 f-1 : 0.000003 f+2 : 0.000001 f-2 : 0.000007 f+3 : 0.000006 f-3 : 0.000006 11 H s : 0.865600 s : 0.865600 pz : 0.013594 p : 0.043520 px : 0.015223 py : 0.014703 dz2 : 0.000791 d : 0.004273 dxz : 0.001628 dyz : 0.001469 dx2y2 : 0.000132 dxy : 0.000252 f0 : 0.000009 f : 0.000039 f+1 : 0.000012 f-1 : 0.000012 f+2 : 0.000001 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000000 12 H s : 0.830030 s : 0.830030 pz : 0.015341 p : 0.044268 px : 0.016009 py : 0.012918 dz2 : 0.001029 d : 0.004311 dxz : 0.000346 dyz : 0.000846 dx2y2 : 0.000853 dxy : 0.001236 f0 : 0.000001 f : 0.000038 f+1 : 0.000002 f-1 : 0.000013 f+2 : 0.000004 f-2 : 0.000005 f+3 : 0.000006 f-3 : 0.000007 13 H s : 0.833864 s : 0.833864 pz : 0.013656 p : 0.043466 px : 0.016176 py : 0.013634 dz2 : 0.000856 d : 0.004129 dxz : 0.001475 dyz : 0.001346 dx2y2 : 0.000137 dxy : 0.000314 f0 : 0.000009 f : 0.000036 f+1 : 0.000012 f-1 : 0.000010 f+2 : 0.000001 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.851731 s : 0.851731 pz : 0.014629 p : 0.044815 px : 0.017363 py : 0.012822 dz2 : 0.001036 d : 0.004212 dxz : 0.000411 dyz : 0.000758 dx2y2 : 0.000712 dxy : 0.001295 f0 : 0.000001 f : 0.000037 f+1 : 0.000002 f-1 : 0.000013 f+2 : 0.000003 f-2 : 0.000005 f+3 : 0.000006 f-3 : 0.000006 15 H s : 0.829667 s : 0.829667 pz : 0.015090 p : 0.044792 px : 0.014916 py : 0.014787 dz2 : 0.000809 d : 0.004394 dxz : 0.001628 dyz : 0.001398 dx2y2 : 0.000214 dxy : 0.000345 f0 : 0.000008 f : 0.000037 f+1 : 0.000013 f-1 : 0.000010 f+2 : 0.000001 f-2 : 0.000004 f+3 : 0.000001 f-3 : 0.000000 16 H s : 0.865423 s : 0.865423 pz : 0.016079 p : 0.044191 px : 0.015959 py : 0.012153 dz2 : 0.000655 d : 0.003714 dxz : 0.001356 dyz : 0.001491 dx2y2 : 0.000081 dxy : 0.000131 f0 : 0.000001 f : 0.000028 f+1 : 0.000014 f-1 : 0.000011 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 17 H s : 0.852679 s : 0.852679 pz : 0.012354 p : 0.044314 px : 0.017577 py : 0.014383 dz2 : 0.000951 d : 0.003769 dxz : 0.000370 dyz : 0.000685 dx2y2 : 0.000892 dxy : 0.000870 f0 : 0.000001 f : 0.000028 f+1 : 0.000001 f-1 : 0.000008 f+2 : 0.000004 f-2 : 0.000003 f+3 : 0.000003 f-3 : 0.000008 18 H s : 0.864308 s : 0.864308 pz : 0.015972 p : 0.044848 px : 0.017237 py : 0.011639 dz2 : 0.000771 d : 0.003760 dxz : 0.001407 dyz : 0.001433 dx2y2 : 0.000066 dxy : 0.000083 f0 : 0.000002 f : 0.000029 f+1 : 0.000014 f-1 : 0.000010 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 19 H s : 0.847028 s : 0.847028 pz : 0.015320 p : 0.041773 px : 0.011873 py : 0.014580 dz2 : 0.000898 d : 0.004167 dxz : 0.000782 dyz : 0.000465 dx2y2 : 0.000770 dxy : 0.001251 f0 : 0.000001 f : 0.000038 f+1 : 0.000011 f-1 : 0.000003 f+2 : 0.000004 f-2 : 0.000005 f+3 : 0.000007 f-3 : 0.000007 20 H s : 0.860036 s : 0.860036 pz : 0.013263 p : 0.041782 px : 0.015466 py : 0.013052 dz2 : 0.001296 d : 0.004360 dxz : 0.000581 dyz : 0.000563 dx2y2 : 0.000874 dxy : 0.001046 f0 : 0.000003 f : 0.000038 f+1 : 0.000003 f-1 : 0.000010 f+2 : 0.000005 f-2 : 0.000006 f+3 : 0.000004 f-3 : 0.000007 21 H s : 0.861362 s : 0.861362 pz : 0.011666 p : 0.043748 px : 0.017108 py : 0.014974 dz2 : 0.001040 d : 0.003747 dxz : 0.000497 dyz : 0.000570 dx2y2 : 0.000927 dxy : 0.000713 f0 : 0.000003 f : 0.000028 f+1 : 0.000003 f-1 : 0.000005 f+2 : 0.000007 f-2 : 0.000001 f+3 : 0.000002 f-3 : 0.000007 22 H s : 0.848695 s : 0.848695 pz : 0.014538 p : 0.043535 px : 0.017287 py : 0.011711 dz2 : 0.000962 d : 0.003750 dxz : 0.001230 dyz : 0.001133 dx2y2 : 0.000184 dxy : 0.000241 f0 : 0.000008 f : 0.000028 f+1 : 0.000008 f-1 : 0.000005 f+2 : 0.000003 f-2 : 0.000004 f+3 : 0.000000 f-3 : 0.000000 23 H s : 0.862330 s : 0.862330 pz : 0.014104 p : 0.044891 px : 0.017355 py : 0.013432 dz2 : 0.000985 d : 0.003767 dxz : 0.000495 dyz : 0.000606 dx2y2 : 0.001010 dxy : 0.000671 f0 : 0.000001 f : 0.000029 f+1 : 0.000003 f-1 : 0.000006 f+2 : 0.000007 f-2 : 0.000001 f+3 : 0.000002 f-3 : 0.000008 24 H s : 0.843358 s : 0.843358 pz : 0.017631 p : 0.042739 px : 0.012636 py : 0.012473 dz2 : 0.000518 d : 0.003726 dxz : 0.001111 dyz : 0.000174 dx2y2 : 0.000622 dxy : 0.001300 f0 : 0.000002 f : 0.000029 f+1 : 0.000008 f-1 : 0.000001 f+2 : 0.000004 f-2 : 0.000002 f+3 : 0.000003 f-3 : 0.000007 25 H s : 0.857804 s : 0.857804 pz : 0.017240 p : 0.047403 px : 0.016727 py : 0.013436 dz2 : 0.000395 d : 0.003908 dxz : 0.000591 dyz : 0.000811 dx2y2 : 0.001472 dxy : 0.000639 f0 : 0.000004 f : 0.000030 f+1 : 0.000002 f-1 : 0.000004 f+2 : 0.000001 f-2 : 0.000007 f+3 : 0.000004 f-3 : 0.000007 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.078674 1 C : 0.120514 2 C : 0.134625 3 C : -0.036651 4 C : 0.076293 5 C : 0.256377 6 C : 0.134233 7 C : 0.071607 8 C : 0.250166 9 C : 0.238692 10 H : -0.088944 11 H : -0.057975 12 H : -0.060342 13 H : -0.058984 14 H : -0.056664 15 H : -0.053699 16 H : -0.079881 17 H : -0.110715 18 H : -0.106707 19 H : -0.058458 20 H : -0.059579 21 H : -0.087670 22 H : -0.111109 23 H : -0.108382 24 H : -0.112016 25 H : -0.113404 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.615288 s : 2.615288 pz : 0.820351 p : 2.720374 px : 0.928766 py : 0.971257 dz2 : 0.075741 d : 0.536577 dxz : 0.088204 dyz : 0.067409 dx2y2 : 0.118638 dxy : 0.186587 f0 : 0.002958 f : 0.046620 f+1 : 0.004814 f-1 : 0.004045 f+2 : 0.007058 f-2 : 0.006913 f+3 : 0.009567 f-3 : 0.011265 g0 : 0.000418 g : 0.002466 g+1 : 0.000192 g-1 : 0.000141 g+2 : 0.000216 g-2 : 0.000194 g+3 : 0.000354 g-3 : 0.000410 g+4 : 0.000396 g-4 : 0.000145 1 C s : 2.539517 s : 2.539517 pz : 0.920136 p : 2.733910 px : 0.908621 py : 0.905152 dz2 : 0.112225 d : 0.552018 dxz : 0.090346 dyz : 0.078354 dx2y2 : 0.144741 dxy : 0.126352 f0 : 0.007050 f : 0.052542 f+1 : 0.006807 f-1 : 0.003550 f+2 : 0.006590 f-2 : 0.008357 f+3 : 0.010459 f-3 : 0.009729 g0 : 0.000120 g : 0.001499 g+1 : 0.000099 g-1 : 0.000115 g+2 : 0.000163 g-2 : 0.000135 g+3 : 0.000167 g-3 : 0.000167 g+4 : 0.000220 g-4 : 0.000313 2 C s : 2.531490 s : 2.531490 pz : 0.928036 p : 2.725068 px : 0.887861 py : 0.909170 dz2 : 0.117821 d : 0.554909 dxz : 0.087103 dyz : 0.084951 dx2y2 : 0.135246 dxy : 0.129788 f0 : 0.006811 f : 0.052491 f+1 : 0.007293 f-1 : 0.003466 f+2 : 0.006644 f-2 : 0.008375 f+3 : 0.010283 f-3 : 0.009620 g0 : 0.000123 g : 0.001417 g+1 : 0.000088 g-1 : 0.000103 g+2 : 0.000137 g-2 : 0.000145 g+3 : 0.000154 g-3 : 0.000155 g+4 : 0.000210 g-4 : 0.000300 3 C s : 2.542769 s : 2.542769 pz : 0.925569 p : 2.729160 px : 0.895226 py : 0.908366 dz2 : 0.153602 d : 0.695203 dxz : 0.096550 dyz : 0.115935 dx2y2 : 0.158566 dxy : 0.170551 f0 : 0.007516 f : 0.067555 f+1 : 0.007604 f-1 : 0.008864 f+2 : 0.008075 f-2 : 0.009546 f+3 : 0.012136 f-3 : 0.013815 g0 : 0.000185 g : 0.001964 g+1 : 0.000103 g-1 : 0.000179 g+2 : 0.000240 g-2 : 0.000175 g+3 : 0.000220 g-3 : 0.000225 g+4 : 0.000324 g-4 : 0.000313 4 C s : 2.605813 s : 2.605813 pz : 0.956987 p : 2.726498 px : 0.790687 py : 0.978824 dz2 : 0.159614 d : 0.540698 dxz : 0.032828 dyz : 0.134721 dx2y2 : 0.103590 dxy : 0.109944 f0 : 0.004968 f : 0.048244 f+1 : 0.002496 f-1 : 0.015493 f+2 : 0.006879 f-2 : 0.006606 f+3 : 0.006038 f-3 : 0.005763 g0 : 0.000313 g : 0.002455 g+1 : 0.000038 g-1 : 0.000166 g+2 : 0.000299 g-2 : 0.000220 g+3 : 0.000381 g-3 : 0.000293 g+4 : 0.000486 g-4 : 0.000258 5 C s : 2.622849 s : 2.622849 pz : 0.962521 p : 2.752128 px : 0.813280 py : 0.976328 dz2 : 0.103938 d : 0.335812 dxz : 0.020404 dyz : 0.110463 dx2y2 : 0.050915 dxy : 0.050091 f0 : 0.004172 f : 0.031073 f+1 : 0.001467 f-1 : 0.009398 f+2 : 0.004667 f-2 : 0.004118 f+3 : 0.004180 f-3 : 0.003071 g0 : 0.000253 g : 0.001762 g+1 : 0.000024 g-1 : 0.000098 g+2 : 0.000239 g-2 : 0.000156 g+3 : 0.000295 g-3 : 0.000147 g+4 : 0.000319 g-4 : 0.000232 6 C s : 2.540612 s : 2.540612 pz : 0.915131 p : 2.729952 px : 0.911309 py : 0.903512 dz2 : 0.105141 d : 0.541917 dxz : 0.108882 dyz : 0.137130 dx2y2 : 0.094835 dxy : 0.095928 f0 : 0.009739 f : 0.051880 f+1 : 0.006721 f-1 : 0.006971 f+2 : 0.006655 f-2 : 0.008589 f+3 : 0.006141 f-3 : 0.007063 g0 : 0.000215 g : 0.001406 g+1 : 0.000194 g-1 : 0.000176 g+2 : 0.000178 g-2 : 0.000154 g+3 : 0.000134 g-3 : 0.000070 g+4 : 0.000068 g-4 : 0.000216 7 C s : 2.610810 s : 2.610810 pz : 0.924747 p : 2.729182 px : 0.811515 py : 0.992921 dz2 : 0.117810 d : 0.538200 dxz : 0.087139 dyz : 0.182478 dx2y2 : 0.060119 dxy : 0.090655 f0 : 0.007839 f : 0.047758 f+1 : 0.006527 f-1 : 0.012610 f+2 : 0.006926 f-2 : 0.005002 f+3 : 0.005210 f-3 : 0.003644 g0 : 0.000343 g : 0.002443 g+1 : 0.000194 g-1 : 0.000253 g+2 : 0.000361 g-2 : 0.000267 g+3 : 0.000335 g-3 : 0.000136 g+4 : 0.000317 g-4 : 0.000236 8 C s : 2.624062 s : 2.624062 pz : 0.952150 p : 2.755895 px : 0.827231 py : 0.976514 dz2 : 0.076675 d : 0.337037 dxz : 0.021703 dyz : 0.121918 dx2y2 : 0.049413 dxy : 0.067328 f0 : 0.003676 f : 0.031077 f+1 : 0.001825 f-1 : 0.008505 f+2 : 0.005192 f-2 : 0.003467 f+3 : 0.005181 f-3 : 0.003233 g0 : 0.000173 g : 0.001762 g+1 : 0.000075 g-1 : 0.000130 g+2 : 0.000249 g-2 : 0.000132 g+3 : 0.000298 g-3 : 0.000147 g+4 : 0.000324 g-4 : 0.000233 9 C s : 2.620940 s : 2.620940 pz : 0.846688 p : 2.769207 px : 0.956817 py : 0.965702 dz2 : 0.033291 d : 0.338303 dxz : 0.039964 dyz : 0.052250 dx2y2 : 0.097622 dxy : 0.115176 f0 : 0.002263 f : 0.031094 f+1 : 0.001109 f-1 : 0.003957 f+2 : 0.004881 f-2 : 0.005329 f+3 : 0.006884 f-3 : 0.006671 g0 : 0.000318 g : 0.001765 g+1 : 0.000148 g-1 : 0.000148 g+2 : 0.000113 g-2 : 0.000094 g+3 : 0.000329 g-3 : 0.000300 g+4 : 0.000250 g-4 : 0.000064 10 H s : 0.798479 s : 0.798479 pz : 0.061658 p : 0.229873 px : 0.083954 py : 0.084261 dz2 : 0.005737 d : 0.058984 dxz : 0.008952 dyz : 0.010065 dx2y2 : 0.021151 dxy : 0.013080 f0 : 0.000157 f : 0.001608 f+1 : 0.000140 f-1 : 0.000135 f+2 : 0.000045 f-2 : 0.000315 f+3 : 0.000396 f-3 : 0.000419 11 H s : 0.760647 s : 0.760647 pz : 0.111056 p : 0.233207 px : 0.056942 py : 0.065209 dz2 : 0.017136 d : 0.062480 dxz : 0.020562 dyz : 0.021724 dx2y2 : 0.000874 dxy : 0.002185 f0 : 0.000448 f : 0.001640 f+1 : 0.000486 f-1 : 0.000530 f+2 : 0.000053 f-2 : 0.000116 f+3 : 0.000005 f-3 : 0.000001 12 H s : 0.756540 s : 0.756540 pz : 0.074007 p : 0.239440 px : 0.066195 py : 0.099238 dz2 : 0.013623 d : 0.062718 dxz : 0.004309 dyz : 0.013943 dx2y2 : 0.013839 dxy : 0.017004 f0 : 0.000094 f : 0.001644 f+1 : 0.000054 f-1 : 0.000464 f+2 : 0.000220 f-2 : 0.000200 f+3 : 0.000295 f-3 : 0.000316 13 H s : 0.758861 s : 0.758861 pz : 0.113520 p : 0.235838 px : 0.058279 py : 0.064039 dz2 : 0.017636 d : 0.062628 dxz : 0.020458 dyz : 0.021586 dx2y2 : 0.000756 dxy : 0.002192 f0 : 0.000454 f : 0.001658 f+1 : 0.000494 f-1 : 0.000537 f+2 : 0.000050 f-2 : 0.000117 f+3 : 0.000005 f-3 : 0.000002 14 H s : 0.761473 s : 0.761473 pz : 0.073496 p : 0.230791 px : 0.058709 py : 0.098585 dz2 : 0.013921 d : 0.062741 dxz : 0.004673 dyz : 0.013849 dx2y2 : 0.013187 dxy : 0.017110 f0 : 0.000101 f : 0.001660 f+1 : 0.000050 f-1 : 0.000474 f+2 : 0.000224 f-2 : 0.000214 f+3 : 0.000299 f-3 : 0.000299 15 H s : 0.758993 s : 0.758993 pz : 0.113561 p : 0.228655 px : 0.056055 py : 0.059038 dz2 : 0.018982 d : 0.064350 dxz : 0.020673 dyz : 0.020960 dx2y2 : 0.001104 dxy : 0.002630 f0 : 0.000493 f : 0.001702 f+1 : 0.000508 f-1 : 0.000507 f+2 : 0.000059 f-2 : 0.000127 f+3 : 0.000006 f-3 : 0.000002 16 H s : 0.787096 s : 0.787096 pz : 0.118005 p : 0.231632 px : 0.059016 py : 0.054611 dz2 : 0.018081 d : 0.059539 dxz : 0.018696 dyz : 0.021956 dx2y2 : 0.000344 dxy : 0.000462 f0 : 0.000442 f : 0.001614 f+1 : 0.000529 f-1 : 0.000606 f+2 : 0.000014 f-2 : 0.000021 f+3 : 0.000000 f-3 : 0.000000 17 H s : 0.813700 s : 0.813700 pz : 0.076375 p : 0.237630 px : 0.072627 py : 0.088627 dz2 : 0.013759 d : 0.057796 dxz : 0.006281 dyz : 0.012558 dx2y2 : 0.012646 dxy : 0.012553 f0 : 0.000119 f : 0.001589 f+1 : 0.000078 f-1 : 0.000433 f+2 : 0.000247 f-2 : 0.000245 f+3 : 0.000192 f-3 : 0.000274 18 H s : 0.808160 s : 0.808160 pz : 0.116527 p : 0.238714 px : 0.065135 py : 0.057053 dz2 : 0.016769 d : 0.058250 dxz : 0.019067 dyz : 0.021562 dx2y2 : 0.000392 dxy : 0.000460 f0 : 0.000421 f : 0.001583 f+1 : 0.000525 f-1 : 0.000574 f+2 : 0.000027 f-2 : 0.000035 f+3 : 0.000000 f-3 : 0.000000 19 H s : 0.764472 s : 0.764472 pz : 0.068746 p : 0.230130 px : 0.096728 py : 0.064657 dz2 : 0.011114 d : 0.062208 dxz : 0.014924 dyz : 0.005637 dx2y2 : 0.014145 dxy : 0.016388 f0 : 0.000095 f : 0.001647 f+1 : 0.000403 f-1 : 0.000077 f+2 : 0.000238 f-2 : 0.000229 f+3 : 0.000331 f-3 : 0.000274 20 H s : 0.765832 s : 0.765832 pz : 0.074673 p : 0.229604 px : 0.066698 py : 0.088232 dz2 : 0.015389 d : 0.062482 dxz : 0.007309 dyz : 0.013100 dx2y2 : 0.013216 dxy : 0.013468 f0 : 0.000142 f : 0.001661 f+1 : 0.000117 f-1 : 0.000420 f+2 : 0.000285 f-2 : 0.000254 f+3 : 0.000174 f-3 : 0.000269 21 H s : 0.793704 s : 0.793704 pz : 0.077668 p : 0.233039 px : 0.073260 py : 0.082112 dz2 : 0.015375 d : 0.059315 dxz : 0.009265 dyz : 0.011437 dx2y2 : 0.012549 dxy : 0.010689 f0 : 0.000161 f : 0.001612 f+1 : 0.000202 f-1 : 0.000330 f+2 : 0.000306 f-2 : 0.000247 f+3 : 0.000152 f-3 : 0.000215 22 H s : 0.814045 s : 0.814045 pz : 0.109108 p : 0.237692 px : 0.068907 py : 0.059678 dz2 : 0.017206 d : 0.057782 dxz : 0.016850 dyz : 0.018569 dx2y2 : 0.002515 dxy : 0.002643 f0 : 0.000462 f : 0.001589 f+1 : 0.000385 f-1 : 0.000409 f+2 : 0.000154 f-2 : 0.000159 f+3 : 0.000011 f-3 : 0.000008 23 H s : 0.809684 s : 0.809684 pz : 0.081006 p : 0.238860 px : 0.077583 py : 0.080271 dz2 : 0.014472 d : 0.058254 dxz : 0.008350 dyz : 0.011178 dx2y2 : 0.013183 dxy : 0.011071 f0 : 0.000133 f : 0.001584 f+1 : 0.000171 f-1 : 0.000334 f+2 : 0.000290 f-2 : 0.000235 f+3 : 0.000167 f-3 : 0.000254 24 H s : 0.813055 s : 0.813055 pz : 0.070492 p : 0.239234 px : 0.109844 py : 0.058898 dz2 : 0.006858 d : 0.058127 dxz : 0.017001 dyz : 0.002194 dx2y2 : 0.012707 dxy : 0.019368 f0 : 0.000118 f : 0.001600 f+1 : 0.000321 f-1 : 0.000028 f+2 : 0.000264 f-2 : 0.000133 f+3 : 0.000297 f-3 : 0.000439 25 H s : 0.805456 s : 0.805456 pz : 0.069769 p : 0.247827 px : 0.090815 py : 0.087243 dz2 : 0.005821 d : 0.058528 dxz : 0.008297 dyz : 0.011257 dx2y2 : 0.020768 dxy : 0.012385 f0 : 0.000149 f : 0.001593 f+1 : 0.000127 f-1 : 0.000166 f+2 : 0.000066 f-2 : 0.000311 f+3 : 0.000340 f-3 : 0.000434 ***************************** * 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 6.0768 6.0000 -0.0768 3.9054 3.9054 0.0000 1 C 6.2013 6.0000 -0.2013 3.8849 3.8849 -0.0000 2 C 6.1839 6.0000 -0.1839 3.7775 3.7775 -0.0000 3 C 5.9722 6.0000 0.0278 3.7040 3.7040 0.0000 4 C 6.1533 6.0000 -0.1533 3.9282 3.9282 -0.0000 5 C 6.2397 6.0000 -0.2397 3.9201 3.9201 -0.0000 6 C 6.1575 6.0000 -0.1575 3.8625 3.8625 0.0000 7 C 6.1254 6.0000 -0.1254 3.9398 3.9398 0.0000 8 C 6.2250 6.0000 -0.2250 3.9157 3.9157 -0.0000 9 C 6.2581 6.0000 -0.2581 3.9356 3.9356 -0.0000 10 H 0.9123 1.0000 0.0877 1.0233 1.0233 0.0000 11 H 0.9134 1.0000 0.0866 1.0195 1.0195 -0.0000 12 H 0.8786 1.0000 0.1214 1.0053 1.0053 -0.0000 13 H 0.8815 1.0000 0.1185 1.0137 1.0137 -0.0000 14 H 0.9008 1.0000 0.0992 1.0322 1.0322 0.0000 15 H 0.8789 1.0000 0.1211 1.0005 1.0005 0.0000 16 H 0.9134 1.0000 0.0866 1.0427 1.0427 -0.0000 17 H 0.9008 1.0000 0.0992 1.0279 1.0279 -0.0000 18 H 0.9129 1.0000 0.0871 1.0490 1.0490 -0.0000 19 H 0.8930 1.0000 0.1070 1.0342 1.0342 -0.0000 20 H 0.9062 1.0000 0.0938 1.0190 1.0190 0.0000 21 H 0.9089 1.0000 0.0911 1.0248 1.0248 0.0000 22 H 0.8960 1.0000 0.1040 1.0223 1.0223 -0.0000 23 H 0.9110 1.0000 0.0890 1.0427 1.0427 -0.0000 24 H 0.8899 1.0000 0.1101 1.0185 1.0185 -0.0000 25 H 0.9091 1.0000 0.0909 1.0392 1.0392 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.9978 B( 0-C , 9-C ) : 1.8747 B( 0-C , 10-H ) : 0.9816 B( 1-C , 2-C ) : 0.9025 B( 1-C , 11-H ) : 0.9695 B( 1-C , 12-H ) : 0.9593 B( 2-C , 3-C ) : 0.8474 B( 2-C , 13-H ) : 0.9743 B( 2-C , 14-H ) : 0.9741 B( 3-C , 4-C ) : 0.9881 B( 3-C , 6-C ) : 0.9017 B( 3-C , 15-H ) : 0.9666 B( 4-C , 5-C ) : 1.8437 B( 4-C , 16-H ) : 0.9972 B( 5-C , 17-H ) : 0.9963 B( 5-C , 18-H ) : 0.9981 B( 6-C , 7-C ) : 0.9991 B( 6-C , 19-H ) : 0.9694 B( 6-C , 20-H ) : 0.9776 B( 7-C , 8-C ) : 1.8516 B( 7-C , 21-H ) : 0.9904 B( 8-C , 22-H ) : 0.9857 B( 8-C , 23-H ) : 0.9940 B( 9-C , 24-H ) : 0.9823 B( 9-C , 25-H ) : 0.9901 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 49 sec Total time .... 109.806 sec Sum of individual times .... 107.318 sec ( 97.7%) SCF preparation .... 0.833 sec ( 0.8%) Fock matrix formation .... 92.262 sec ( 84.0%) Startup .... 0.357 sec ( 0.4% of F) Split-RI-J .... 74.974 sec ( 81.3% of F) XC integration .... 19.106 sec ( 20.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.289 sec ( 12.0% of XC) Density eval. .... 6.407 sec ( 33.5% of XC) XC-Functional eval. .... 0.078 sec ( 0.4% of XC) XC-Potential eval. .... 8.143 sec ( 42.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.326 sec ( 1.2%) Total Energy calculation .... 0.526 sec ( 0.5%) Population analysis .... 0.334 sec ( 0.3%) Orbital Transformation .... 2.316 sec ( 2.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 6.298 sec ( 5.7%) SOSCF solution .... 3.423 sec ( 3.1%) Finished LeanSCF after 109.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 228.5 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 ... ( -0.0487, -0.0414, -0.0130) 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 ( 5.8 sec) Calculating integrals ... SD/FC/EFG integrals done ( 5.0 sec) Property integrals calculated in 11.1 sec Maximum memory used throughout the entire PROPINT-calculation: 238.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -390.249243001079 ------------------------- -------------------- ************************************************************ * 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 ... -0.048741 -0.041408 -0.013015 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 = 3.2412e-17 ( 2.6 sec 39/ 39 done) CP-SCF equations solved in 2.6 sec Response densities calculated in 1.7 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 = 6.9292e-01 ( 34.1 sec 0/ 91 done) ITERATION 1: ||err||_max = 8.3533e-02 ( 33.1 sec 0/ 91 done) ITERATION 2: ||err||_max = 2.2544e-02 ( 33.2 sec 0/ 91 done) ITERATION 3: ||err||_max = 2.1204e-03 ( 33.6 sec 4/ 91 done) ITERATION 4: ||err||_max = 2.6905e-04 ( 31.8 sec 79/ 91 done) ITERATION 5: ||err||_max = 2.6352e-05 ( 4.5 sec 91/ 91 done) CP-SCF equations solved in 170.3 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 3499.0 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 ... -0.048741 -0.041408 -0.013015 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, 86 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 : -390.2492430010787530 Eh Basis : AO X Y Z Electronic contribution: -0.800643049 -0.690461780 -0.021964043 Nuclear contribution : 0.686793192 0.583457362 0.183386578 ----------------------------------------- Total Dipole Moment : -0.113849857 -0.107004418 0.161422535 ----------------------------------------- Magnitude (a.u.) : 0.224652999 Magnitude (Debye) : 0.571022545 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.046223 0.027582 0.018839 Rotational constants in MHz : 1385.716433 826.878722 564.778290 Dipole components along the rotational axes: x,y,z [a.u.] : -0.090799 -0.170759 0.114306 x,y,z [Debye]: -0.230793 -0.434034 0.290544 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 86 ---- Number of nuclear pairs to calculate DSO terms: 86 Number of nuclear pairs to calculate PSO terms: 86 Number of nuclear pairs to calculate FC terms: 86 Number of nuclear pairs to calculate SD terms: 86 Number of nuclear pairs to calculate SD/FC terms: 86 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.4 sec) Processing PSO nuclear pairs ... done ( 3.0 sec) Processing SD/FC nuclear pairs ... done ( 5.9 sec) ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5112 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.3904 -1.7988 -0.2418 1.3454 -1.9888 -0.0319 -5.8546 2.3287 -0.2536 Paramagnetic contribution to J (Hz): -0.8392 1.7183 -0.3329 -1.3762 1.5919 0.0908 5.2678 -2.3238 0.1445 Fermi-contact contribution to J (Hz): 3.9131 0.0000 0.0000 0.0000 3.9131 0.0000 0.0000 0.0000 3.9131 Spin-dipolar contribution to J (Hz): 0.1672 -0.0428 0.0143 -0.0088 0.0421 -0.1778 -0.0908 -0.0022 0.1331 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0513 -0.5306 -0.0919 -0.5306 0.1024 0.4749 -0.0919 0.4749 -0.0512 Total spin-spin coupling tensor J (Hz): 4.5802 -0.6538 -0.6522 -0.5703 3.6606 0.3559 -0.7695 0.4776 3.8859 Diagonalized JT*J matrix: J[10,11](DSO) -1.926 -2.244 3.318 iso= -0.284 J[10,11](PSO) 1.678 1.816 -2.597 iso= 0.299 J[10,11](FC) 3.913 3.913 3.913 iso= 3.913 J[10,11](SD) 0.125 0.070 0.148 iso= 0.114 J[10,11](SD/FC) -0.460 -0.107 0.566 iso= -0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 3.330 3.448 5.348 iso= 4.042 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5256 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.1244 -1.8208 0.6533 4.8719 -2.7201 0.2923 1.7334 -0.0611 -1.2901 Paramagnetic contribution to J (Hz): -2.3020 2.0658 -0.5647 -4.6094 2.3591 -0.3347 -1.6673 0.0816 0.8804 Fermi-contact contribution to J (Hz): 3.7335 0.0000 0.0000 0.0000 3.7335 0.0000 0.0000 0.0000 3.7335 Spin-dipolar contribution to J (Hz): 0.1686 -0.0639 -0.0267 0.1043 0.1664 0.0927 -0.0081 -0.0451 -0.0242 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1840 -0.3755 0.5686 -0.3755 -0.3473 0.0249 0.5686 0.0249 0.1630 Total spin-spin coupling tensor J (Hz): 4.9086 -0.1945 0.6305 -0.0087 3.1917 0.0752 0.6266 0.0004 3.4626 Diagonalized JT*J matrix: J[10,12](DSO) -1.733 -2.344 3.191 iso= -0.295 J[10,12](PSO) 1.522 1.912 -2.497 iso= 0.313 J[10,12](FC) 3.734 3.734 3.734 iso= 3.734 J[10,12](SD) 0.100 0.080 0.131 iso= 0.104 J[10,12](SD/FC) -0.488 -0.100 0.588 iso= -0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 3.135 3.282 5.147 iso= 3.854 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8610 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3526 -1.8346 0.5770 -1.5459 -1.5756 -0.1306 2.3834 -1.1400 -2.0658 Paramagnetic contribution to J (Hz): 0.4391 1.6611 -0.4997 1.4548 1.5020 0.1430 -2.3200 1.1286 1.9223 Fermi-contact contribution to J (Hz): -0.5873 0.0000 0.0000 0.0000 -0.5873 0.0000 0.0000 0.0000 -0.5873 Spin-dipolar contribution to J (Hz): -0.0660 0.0067 -0.0157 0.0042 -0.0246 0.0162 0.0118 0.0226 -0.0034 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1571 0.1483 -0.0662 0.1483 0.1646 0.0982 -0.0662 0.0982 -0.0073 Total spin-spin coupling tensor J (Hz): -0.7238 -0.0185 -0.0046 0.0615 -0.5209 0.1269 0.0090 0.1094 -0.7415 Diagonalized JT*J matrix: J[10,13](DSO) -2.196 -0.720 -1.078 iso= -1.331 J[10,13](PSO) 2.104 0.787 0.973 iso= 1.288 J[10,13](FC) -0.587 -0.587 -0.587 iso= -0.587 J[10,13](SD) -0.007 -0.065 -0.022 iso= -0.031 J[10,13](SD/FC) 0.219 -0.140 -0.079 iso= 0.000 --------------- --------------- --------------- --------------- J[10,13](Total) -0.468 -0.725 -0.793 iso= -0.662 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8494 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0888 -1.4877 0.3207 -2.9877 -0.5389 0.0355 -1.1105 0.9059 -2.3912 Paramagnetic contribution to J (Hz): 1.1416 1.2917 -0.3108 2.8404 0.4770 -0.0458 1.0704 -0.8616 2.2738 Fermi-contact contribution to J (Hz): -0.5690 0.0000 0.0000 0.0000 -0.5690 0.0000 0.0000 0.0000 -0.5690 Spin-dipolar contribution to J (Hz): -0.0566 0.0214 0.0310 0.0050 -0.0365 0.0151 0.0123 0.0043 -0.0038 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1143 0.1255 0.0360 0.1255 -0.0680 -0.1282 0.0360 -0.1282 0.1825 Total spin-spin coupling tensor J (Hz): -0.6870 -0.0492 0.0769 -0.0168 -0.7354 -0.1234 0.0082 -0.0796 -0.5078 Diagonalized JT*J matrix: J[10,14](DSO) -2.127 -0.623 -1.269 iso= -1.340 J[10,14](PSO) 2.042 0.695 1.156 iso= 1.297 J[10,14](FC) -0.569 -0.569 -0.569 iso= -0.569 J[10,14](SD) -0.011 -0.066 -0.021 iso= -0.032 J[10,14](SD/FC) 0.207 -0.132 -0.074 iso= 0.000 --------------- --------------- --------------- --------------- J[10,14](Total) -0.458 -0.695 -0.777 iso= -0.643 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8927 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2880 -0.8776 0.0370 0.0846 -1.2285 0.0032 -1.8377 0.6445 -0.9579 Paramagnetic contribution to J (Hz): -0.1716 0.8422 -0.1013 -0.1052 1.1808 0.0090 1.7877 -0.6308 0.9153 Fermi-contact contribution to J (Hz): 0.0366 0.0000 0.0000 0.0000 0.0366 0.0000 0.0000 0.0000 0.0366 Spin-dipolar contribution to J (Hz): 0.0016 -0.0068 0.0016 0.0150 -0.0025 -0.0028 0.0031 0.0096 0.0038 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0413 -0.0095 0.0352 -0.0095 0.0471 0.0361 0.0352 0.0361 -0.0058 Total spin-spin coupling tensor J (Hz): 0.1133 -0.0518 -0.0275 -0.0151 0.0334 0.0454 -0.0116 0.0594 -0.0079 Diagonalized JT*J matrix: J[10,15](DSO) -1.352 -1.127 0.581 iso= -0.633 J[10,15](PSO) 1.291 1.104 -0.471 iso= 0.642 J[10,15](FC) 0.037 0.037 0.037 iso= 0.037 J[10,15](SD) 0.003 0.002 -0.003 iso= 0.001 J[10,15](SD/FC) -0.001 0.011 -0.010 iso= 0.000 --------------- --------------- --------------- --------------- J[10,15](Total) -0.022 0.027 0.134 iso= 0.046 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4368 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2655 4.8964 -1.9533 -1.5387 2.1434 -1.4204 1.0754 -2.7789 -0.4779 Paramagnetic contribution to J (Hz): 2.1898 -4.6357 1.9539 2.2910 -1.6447 0.7929 -1.3070 2.2561 0.2775 Fermi-contact contribution to J (Hz): 11.4424 0.0000 0.0000 0.0000 11.4424 0.0000 0.0000 0.0000 11.4424 Spin-dipolar contribution to J (Hz): 0.0011 0.4140 -0.2318 -0.3610 0.1011 -0.0533 0.1325 -0.2174 -0.1006 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1948 -0.1339 0.0509 -0.1339 -0.2129 0.1866 0.0509 0.1866 0.0185 Total spin-spin coupling tensor J (Hz): 10.5627 0.5408 -0.1803 0.2574 11.8294 -0.4941 -0.0482 -0.5537 11.1599 Diagonalized JT*J matrix: J[10,24](DSO) -3.753 -1.562 3.715 iso= -0.533 J[10,24](PSO) 2.526 1.066 -2.769 iso= 0.274 J[10,24](FC) 11.442 11.442 11.442 iso= 11.442 J[10,24](SD) -0.005 -0.175 0.181 iso= 0.001 J[10,24](SD/FC) 0.235 0.119 -0.353 iso= 0.000 --------------- --------------- --------------- --------------- J[10,24](Total) 10.445 10.891 12.216 iso= 11.184 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1093 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.5434 -2.4481 1.0257 -3.3268 -0.1135 -1.6383 1.4368 -1.8182 -4.5202 Paramagnetic contribution to J (Hz): 3.6834 2.7754 -1.0620 3.4639 0.1411 1.4560 -1.3832 1.5958 4.3148 Fermi-contact contribution to J (Hz): 18.6332 0.0000 0.0000 0.0000 18.6332 0.0000 0.0000 0.0000 18.6332 Spin-dipolar contribution to J (Hz): 0.3717 0.0456 -0.1138 0.0953 0.2193 -0.1495 -0.1352 -0.1396 0.0371 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2543 -0.9232 0.4736 -0.9232 -0.3267 0.5567 0.4736 0.5567 0.0728 Total spin-spin coupling tensor J (Hz): 18.3991 -0.5503 0.3235 -0.6908 18.5533 0.2250 0.3920 0.1947 18.5377 Diagonalized JT*J matrix: J[10,25](DSO) -5.234 -5.077 1.134 iso= -3.059 J[10,25](PSO) 5.076 4.779 -1.715 iso= 2.713 J[10,25](FC) 18.633 18.633 18.633 iso= 18.633 J[10,25](SD) 0.461 -0.057 0.224 iso= 0.209 J[10,25](SD/FC) -1.276 0.436 0.840 iso= 0.000 --------------- --------------- --------------- --------------- J[10,25](Total) 17.661 18.713 19.116 iso= 18.497 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7543 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.0543 0.0805 3.6916 1.3480 -4.7642 11.2710 1.4057 0.6551 5.7638 Paramagnetic contribution to J (Hz): 3.8531 0.3388 -2.9462 -0.8649 4.6767 -9.7536 -0.8044 0.2535 -3.6134 Fermi-contact contribution to J (Hz): -21.2015 0.0000 0.0000 0.0000 -21.2015 0.0000 0.0000 0.0000 -21.2015 Spin-dipolar contribution to J (Hz): -0.2165 0.2299 0.2018 0.2985 0.8000 0.3065 -0.0281 -0.4723 0.7581 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 3.5691 -1.6147 -0.3499 -1.6147 -1.9305 0.5723 -0.3499 0.5723 -1.6383 Total spin-spin coupling tensor J (Hz): -19.0500 -0.9655 0.5972 -0.8331 -22.4195 2.3962 0.2233 1.0086 -19.9312 Diagonalized JT*J matrix: J[11,12](DSO) -5.459 8.925 -7.520 iso= -1.352 J[11,12](PSO) 4.081 -6.092 6.927 iso= 1.639 J[11,12](FC) -21.201 -21.201 -21.201 iso= -21.201 J[11,12](SD) -0.288 0.739 0.891 iso= 0.447 J[11,12](SD/FC) 4.043 -1.445 -2.598 iso= 0.000 --------------- --------------- --------------- --------------- J[11,12](Total) -18.824 -19.075 -23.502 iso= -20.467 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0976 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.7942 -0.8097 2.1509 -0.9098 -3.0708 -2.8264 2.3220 -2.8479 0.6564 Paramagnetic contribution to J (Hz): 4.6515 0.5782 -1.8027 0.6833 3.0456 2.4624 -1.9776 2.4718 -0.4655 Fermi-contact contribution to J (Hz): 14.0050 0.0000 0.0000 0.0000 14.0050 0.0000 0.0000 0.0000 14.0050 Spin-dipolar contribution to J (Hz): 0.0432 0.0451 -0.0467 0.0409 0.0030 0.0286 -0.0493 0.0233 0.0137 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4291 0.5509 -0.1160 0.5509 -0.1865 0.1541 -0.1160 0.1541 0.6155 Total spin-spin coupling tensor J (Hz): 13.4764 0.3645 0.1855 0.3653 13.7963 -0.1812 0.1791 -0.1988 14.8250 Diagonalized JT*J matrix: J[11,13](DSO) -4.425 -4.545 1.762 iso= -2.403 J[11,13](PSO) 4.381 4.256 -1.406 iso= 2.411 J[11,13](FC) 14.005 14.005 14.005 iso= 14.005 J[11,13](SD) 0.008 0.055 -0.003 iso= 0.020 J[11,13](SD/FC) -0.771 0.260 0.511 iso= -0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 13.197 14.031 14.870 iso= 14.033 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5407 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1081 -0.2917 1.1806 -2.3908 3.4059 -5.3668 -0.4074 0.7464 -1.7009 Paramagnetic contribution to J (Hz): 1.8643 -0.0808 -1.0102 1.9843 -2.8605 5.0278 0.5207 -1.0664 1.4127 Fermi-contact contribution to J (Hz): 3.6722 0.0000 0.0000 0.0000 3.6722 0.0000 0.0000 0.0000 3.6722 Spin-dipolar contribution to J (Hz): 0.0371 -0.0718 -0.0013 -0.0592 0.1284 -0.0526 0.0798 0.0623 0.0977 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2818 0.1639 -0.0308 0.1639 0.3430 -0.2349 -0.0308 -0.2349 -0.0613 Total spin-spin coupling tensor J (Hz): 3.1836 -0.2805 0.1383 -0.3017 4.6891 -0.6265 0.1623 -0.4926 3.4205 Diagonalized JT*J matrix: J[11,14](DSO) -2.339 -2.645 4.581 iso= -0.134 J[11,14](PSO) 1.973 2.247 -3.804 iso= 0.139 J[11,14](FC) 3.672 3.672 3.672 iso= 3.672 J[11,14](SD) 0.014 0.104 0.145 iso= 0.088 J[11,14](SD/FC) -0.211 -0.155 0.366 iso= -0.000 --------------- --------------- --------------- --------------- J[11,14](Total) 3.110 3.223 4.960 iso= 3.764 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5348 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.4924 -1.2582 2.4723 0.1551 1.7648 -0.1949 -3.2288 1.3565 0.3518 Paramagnetic contribution to J (Hz): -2.8323 1.0083 -2.5270 -0.3924 -2.0626 0.2180 3.0603 -1.2975 -0.6965 Fermi-contact contribution to J (Hz): -0.2659 0.0000 0.0000 0.0000 -0.2659 0.0000 0.0000 0.0000 -0.2659 Spin-dipolar contribution to J (Hz): 0.0516 0.0112 -0.0868 -0.0450 -0.0100 0.0168 0.0745 -0.0282 0.0305 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.6067 -0.1915 -0.0855 -0.1915 -0.1617 0.1396 -0.0855 0.1396 -0.4451 Total spin-spin coupling tensor J (Hz): 1.0524 -0.4301 -0.2270 -0.4738 -0.7354 0.1794 -0.1796 0.1705 -1.0251 Diagonalized JT*J matrix: J[11,15](DSO) 1.736 0.496 3.377 iso= 1.870 J[11,15](PSO) -2.082 -0.749 -2.761 iso= -1.864 J[11,15](FC) -0.266 -0.266 -0.266 iso= -0.266 J[11,15](SD) -0.012 0.030 0.054 iso= 0.024 J[11,15](SD/FC) -0.162 -0.374 0.536 iso= -0.000 --------------- --------------- --------------- --------------- J[11,15](Total) -0.785 -0.862 0.940 iso= -0.236 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0558 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0537 -0.5350 1.8537 0.3502 -2.1170 0.4928 2.2253 -0.2430 0.4204 Paramagnetic contribution to J (Hz): 1.1420 0.5649 -1.7172 -0.3388 1.9892 -0.4873 -2.0575 0.2659 -0.4057 Fermi-contact contribution to J (Hz): -0.0139 0.0000 0.0000 0.0000 -0.0139 0.0000 0.0000 0.0000 -0.0139 Spin-dipolar contribution to J (Hz): -0.0163 -0.0064 -0.0305 0.0099 -0.0339 0.0025 -0.0038 -0.0082 -0.0032 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2072 -0.0536 -0.0254 -0.0536 0.0664 -0.0223 -0.0254 -0.0223 0.1408 Total spin-spin coupling tensor J (Hz): -0.1491 -0.0300 0.0806 -0.0322 -0.1091 -0.0142 0.1387 -0.0075 0.1384 Diagonalized JT*J matrix: J[11,16](DSO) -2.051 -0.996 0.297 iso= -0.917 J[11,16](PSO) 1.924 0.924 -0.122 iso= 0.909 J[11,16](FC) -0.014 -0.014 -0.014 iso= -0.014 J[11,16](SD) -0.031 0.003 -0.026 iso= -0.018 J[11,16](SD/FC) 0.071 0.125 -0.197 iso= -0.000 --------------- --------------- --------------- --------------- J[11,16](Total) -0.101 0.043 -0.062 iso= -0.040 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7132 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2229 0.0057 1.1253 1.4897 -0.8369 1.1503 0.6598 0.2387 -0.6194 Paramagnetic contribution to J (Hz): 0.2724 0.0631 -1.0984 -1.4065 0.8157 -1.1106 -0.6175 -0.2076 0.5595 Fermi-contact contribution to J (Hz): 0.0104 0.0000 0.0000 0.0000 0.0104 0.0000 0.0000 0.0000 0.0104 Spin-dipolar contribution to J (Hz): 0.0014 0.0086 -0.0190 -0.0002 -0.0058 -0.0181 0.0123 0.0090 0.0015 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0693 -0.0343 0.0276 -0.0343 0.0091 0.0203 0.0276 0.0203 0.0603 Total spin-spin coupling tensor J (Hz): -0.0081 0.0431 0.0355 0.0487 -0.0076 0.0419 0.0821 0.0604 0.0122 Diagonalized JT*J matrix: J[11,17](DSO) -1.235 -1.316 0.871 iso= -0.560 J[11,17](PSO) 1.159 1.249 -0.760 iso= 0.549 J[11,17](FC) 0.010 0.010 0.010 iso= 0.010 J[11,17](SD) 0.005 -0.008 -0.000 iso= -0.001 J[11,17](SD/FC) 0.027 0.015 -0.042 iso= 0.000 --------------- --------------- --------------- --------------- J[11,17](Total) -0.034 -0.049 0.079 iso= -0.001 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7585 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.3591 -0.1932 1.2517 1.0766 0.4618 0.9269 -1.5241 -0.3722 0.0086 Paramagnetic contribution to J (Hz): -1.2050 0.3252 -1.2772 -0.9286 -0.5144 -0.9182 1.4928 0.3636 -0.1324 Fermi-contact contribution to J (Hz): 0.0234 0.0000 0.0000 0.0000 0.0234 0.0000 0.0000 0.0000 0.0234 Spin-dipolar contribution to J (Hz): 0.0128 0.0092 0.0123 0.0099 0.0186 -0.0128 0.0128 -0.0045 0.0141 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0912 0.0483 -0.0102 0.0483 -0.0263 0.0002 -0.0102 0.0002 -0.0648 Total spin-spin coupling tensor J (Hz): 0.2815 0.1894 -0.0235 0.2061 -0.0369 -0.0038 -0.0287 -0.0130 -0.1511 Diagonalized JT*J matrix: J[11,18](DSO) 0.366 -0.075 1.539 iso= 0.610 J[11,18](PSO) -0.484 -0.054 -1.314 iso= -0.617 J[11,18](FC) 0.023 0.023 0.023 iso= 0.023 J[11,18](SD) 0.007 0.018 0.020 iso= 0.015 J[11,18](SD/FC) -0.042 -0.066 0.108 iso= 0.000 --------------- --------------- --------------- --------------- J[11,18](Total) -0.130 -0.153 0.377 iso= 0.031 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8317 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6574 -1.0751 1.4292 -0.2679 -1.1797 -0.3625 -0.6186 0.3288 -1.4481 Paramagnetic contribution to J (Hz): -0.5411 1.0078 -1.4244 0.1973 1.1398 0.3719 0.6511 -0.3290 1.3672 Fermi-contact contribution to J (Hz): -0.0675 0.0000 0.0000 0.0000 -0.0675 0.0000 0.0000 0.0000 -0.0675 Spin-dipolar contribution to J (Hz): 0.0063 -0.0066 -0.0023 0.0024 0.0054 0.0044 0.0005 -0.0038 0.0064 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0148 0.0384 0.0045 0.0384 0.0022 0.0351 0.0045 0.0351 -0.0171 Total spin-spin coupling tensor J (Hz): 0.0699 -0.0355 0.0069 -0.0297 -0.0998 0.0489 0.0375 0.0311 -0.1592 Diagonalized JT*J matrix: J[11,19](DSO) -0.038 -0.358 -1.574 iso= -0.657 J[11,19](PSO) 0.076 0.403 1.487 iso= 0.655 J[11,19](FC) -0.068 -0.068 -0.068 iso= -0.068 J[11,19](SD) 0.004 0.008 0.006 iso= 0.006 J[11,19](SD/FC) 0.044 -0.012 -0.031 iso= 0.000 --------------- --------------- --------------- --------------- J[11,19](Total) 0.019 -0.028 -0.180 iso= -0.063 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2929 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2324 -0.5969 1.1202 -1.6488 0.6134 -1.2253 -0.8247 0.6358 -0.9945 Paramagnetic contribution to J (Hz): 0.2820 0.4702 -1.1118 1.5287 -0.5986 1.2159 0.8346 -0.6497 0.8966 Fermi-contact contribution to J (Hz): 0.0701 0.0000 0.0000 0.0000 0.0701 0.0000 0.0000 0.0000 0.0701 Spin-dipolar contribution to J (Hz): 0.0064 -0.0028 -0.0019 -0.0012 -0.0001 0.0051 0.0002 -0.0025 -0.0003 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0480 -0.0245 0.0177 -0.0245 0.0681 -0.0184 0.0177 -0.0184 -0.0201 Total spin-spin coupling tensor J (Hz): 0.0781 -0.1540 0.0243 -0.1459 0.1529 -0.0228 0.0278 -0.0349 -0.0482 Diagonalized JT*J matrix: J[11,20](DSO) -1.024 -1.016 1.426 iso= -0.204 J[11,20](PSO) 0.940 0.919 -1.279 iso= 0.193 J[11,20](FC) 0.070 0.070 0.070 iso= 0.070 J[11,20](SD) 0.002 0.000 0.004 iso= 0.002 J[11,20](SD/FC) -0.027 -0.027 0.054 iso= 0.000 --------------- --------------- --------------- --------------- J[11,20](Total) -0.038 -0.053 0.274 iso= 0.061 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1682 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4472 1.4638 -2.6168 0.5506 -1.8966 -1.2914 -0.5524 -0.6487 -1.0997 Paramagnetic contribution to J (Hz): 1.4606 -1.3457 2.4969 -0.4840 1.8687 1.2204 0.4366 0.5591 1.0832 Fermi-contact contribution to J (Hz): -2.5746 0.0000 0.0000 0.0000 -2.5746 0.0000 0.0000 0.0000 -2.5746 Spin-dipolar contribution to J (Hz): 0.0239 -0.0178 -0.0223 -0.0103 0.0205 -0.0131 -0.0310 0.0259 -0.0124 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5517 -0.3202 0.2584 -0.3202 0.5845 -0.2379 0.2584 -0.2379 -0.0327 Total spin-spin coupling tensor J (Hz): -3.0891 -0.2199 0.1161 -0.2639 -1.9975 -0.3219 0.1115 -0.3017 -2.6361 Diagonalized JT*J matrix: J[11,24](DSO) -1.722 -1.985 -0.737 iso= -1.481 J[11,24](PSO) 1.700 1.904 0.808 iso= 1.471 J[11,24](FC) -2.575 -2.575 -2.575 iso= -2.575 J[11,24](SD) 0.013 -0.005 0.024 iso= 0.011 J[11,24](SD/FC) 0.769 -0.102 -0.666 iso= 0.000 --------------- --------------- --------------- --------------- J[11,24](Total) -1.815 -2.763 -3.145 iso= -2.574 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6443 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.1120 0.0854 -0.4259 0.7953 -0.3030 -3.2788 -0.2385 -1.0614 -0.2238 Paramagnetic contribution to J (Hz): 2.9501 0.0338 0.3361 -0.7088 0.3933 3.0867 0.1832 0.8427 0.2355 Fermi-contact contribution to J (Hz): -2.7179 0.0000 0.0000 0.0000 -2.7179 0.0000 0.0000 0.0000 -2.7179 Spin-dipolar contribution to J (Hz): -0.0333 -0.0200 -0.0079 0.0154 -0.0263 -0.0146 0.0567 0.0651 -0.0286 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0084 0.4353 -0.2127 0.4353 -0.1794 -0.1649 -0.2127 -0.1649 0.1879 Total spin-spin coupling tensor J (Hz): -2.9215 0.5345 -0.3105 0.5372 -2.8333 -0.3717 -0.2114 -0.3185 -2.5469 Diagonalized JT*J matrix: J[11,25](DSO) 1.014 -2.318 -2.335 iso= -1.213 J[11,25](PSO) -0.763 2.160 2.183 iso= 1.193 J[11,25](FC) -2.718 -2.718 -2.718 iso= -2.718 J[11,25](SD) -0.064 0.004 -0.028 iso= -0.029 J[11,25](SD/FC) 0.531 -0.012 -0.519 iso= 0.000 --------------- --------------- --------------- --------------- J[11,25](Total) -2.000 -2.884 -3.418 iso= -2.767 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5491 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1767 -2.2461 -0.3498 -0.6081 3.4468 0.6085 1.3478 -5.3886 -1.4028 Paramagnetic contribution to J (Hz): 1.9357 1.8525 0.4538 0.2275 -2.9128 -0.9376 -1.1824 5.0555 1.1362 Fermi-contact contribution to J (Hz): 3.5005 0.0000 0.0000 0.0000 3.5005 0.0000 0.0000 0.0000 3.5005 Spin-dipolar contribution to J (Hz): 0.0456 -0.0613 0.0890 -0.0601 0.1291 0.0593 0.0037 -0.0650 0.0922 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2951 0.1650 -0.0470 0.1650 0.3027 -0.2677 -0.0470 -0.2677 -0.0076 Total spin-spin coupling tensor J (Hz): 3.0100 -0.2898 0.1460 -0.2757 4.4662 -0.5375 0.1221 -0.6658 3.3185 Diagonalized JT*J matrix: J[12,13](DSO) -2.474 -2.401 4.743 iso= -0.044 J[12,13](PSO) 2.124 2.015 -3.980 iso= 0.053 J[12,13](FC) 3.500 3.500 3.500 iso= 3.500 J[12,13](SD) 0.019 0.099 0.148 iso= 0.089 J[12,13](SD/FC) -0.216 -0.151 0.367 iso= -0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 2.953 3.062 4.779 iso= 3.598 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0945 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.6795 -0.3752 -0.2063 -0.6335 2.1952 2.0456 -0.3087 2.2439 -3.7541 Paramagnetic contribution to J (Hz): 5.3761 0.1417 0.1494 0.3832 -1.6459 -1.8480 0.2531 -2.0373 3.5147 Fermi-contact contribution to J (Hz): 14.0106 0.0000 0.0000 0.0000 14.0106 0.0000 0.0000 0.0000 14.0106 Spin-dipolar contribution to J (Hz): 0.0605 0.0482 -0.0028 0.0479 -0.0361 -0.0103 -0.0048 -0.0126 0.0308 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3495 0.6605 0.0103 0.6605 -0.0808 0.2464 0.0103 0.2464 0.4303 Total spin-spin coupling tensor J (Hz): 13.4182 0.4752 -0.0494 0.4581 14.4430 0.4337 -0.0502 0.4404 14.2323 Diagonalized JT*J matrix: J[12,14](DSO) -4.399 -4.467 1.628 iso= -2.413 J[12,14](PSO) 4.358 4.175 -1.288 iso= 2.415 J[12,14](FC) 14.011 14.011 14.011 iso= 14.011 J[12,14](SD) 0.009 0.050 -0.003 iso= 0.018 J[12,14](SD/FC) -0.785 0.261 0.524 iso= -0.000 --------------- --------------- --------------- --------------- J[12,14](Total) 13.193 14.029 14.871 iso= 14.031 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0833 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.8027 -2.3678 -1.2540 -0.0928 -0.5465 0.3023 -2.6446 3.1363 1.2813 Paramagnetic contribution to J (Hz): 0.9218 2.1544 0.9937 -0.1075 0.4010 -0.1654 2.3658 -2.9798 -1.3186 Fermi-contact contribution to J (Hz): -0.2405 0.0000 0.0000 0.0000 -0.2405 0.0000 0.0000 0.0000 -0.2405 Spin-dipolar contribution to J (Hz): 0.0072 -0.0078 -0.0239 -0.0053 -0.0034 0.0095 -0.0135 0.0314 0.0272 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2275 0.0010 -0.0289 0.0010 0.0166 0.1351 -0.0289 0.1351 0.2109 Total spin-spin coupling tensor J (Hz): -0.3418 -0.2202 -0.3131 -0.2045 -0.3728 0.2815 -0.3212 0.3230 -0.0397 Diagonalized JT*J matrix: J[12,15](DSO) 3.476 -1.744 -1.800 iso= -0.023 J[12,15](PSO) -3.132 1.586 1.549 iso= 0.001 J[12,15](FC) -0.240 -0.240 -0.240 iso= -0.240 J[12,15](SD) 0.047 -0.010 -0.006 iso= 0.010 J[12,15](SD/FC) 0.187 -0.119 -0.068 iso= 0.000 --------------- --------------- --------------- --------------- J[12,15](Total) 0.338 -0.527 -0.566 iso= -0.251 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9531 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.7418 -2.0360 -0.3860 -0.0621 0.3448 -0.0916 3.1657 -1.4304 0.9743 Paramagnetic contribution to J (Hz): -1.3651 1.9284 0.5862 0.0092 -0.5820 0.0705 -2.9243 1.3914 -1.0896 Fermi-contact contribution to J (Hz): 0.0076 0.0000 0.0000 0.0000 0.0076 0.0000 0.0000 0.0000 0.0076 Spin-dipolar contribution to J (Hz): 0.0105 -0.0209 -0.0168 -0.0364 -0.0557 -0.0086 0.0087 0.0200 0.0512 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0213 -0.1199 0.2055 -0.1199 -0.0304 -0.1231 0.2055 -0.1231 0.0517 Total spin-spin coupling tensor J (Hz): 0.3735 -0.2485 0.3889 -0.2092 -0.3156 -0.1529 0.4556 -0.1422 -0.0049 Diagonalized JT*J matrix: J[12,16](DSO) -0.022 -0.171 3.255 iso= 1.020 J[12,16](PSO) -0.163 -0.056 -2.817 iso= -1.012 J[12,16](FC) 0.008 0.008 0.008 iso= 0.008 J[12,16](SD) 0.043 -0.060 0.023 iso= 0.002 J[12,16](SD/FC) -0.139 -0.106 0.245 iso= -0.000 --------------- --------------- --------------- --------------- J[12,16](Total) -0.274 -0.385 0.713 iso= 0.018 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8077 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.0242 -0.6348 -0.4818 2.0000 -0.3509 -0.4444 0.7902 0.1768 -0.1163 Paramagnetic contribution to J (Hz): -0.8635 0.7685 0.4638 -1.8460 0.3048 0.4499 -0.7835 -0.1661 0.0173 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): 0.0228 0.0173 -0.0225 0.0117 0.0175 -0.0366 -0.0022 -0.0283 0.0370 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0667 0.0483 0.0742 0.0483 -0.0102 0.0205 0.0742 0.0205 -0.0565 Total spin-spin coupling tensor J (Hz): 0.2619 0.1993 0.0337 0.2140 -0.0270 -0.0107 0.0787 0.0029 -0.1067 Diagonalized JT*J matrix: J[12,17](DSO) -0.097 -0.649 1.304 iso= 0.186 J[12,17](PSO) -0.016 0.545 -1.070 iso= -0.180 J[12,17](FC) 0.012 0.012 0.012 iso= 0.012 J[12,17](SD) 0.051 -0.006 0.032 iso= 0.026 J[12,17](SD/FC) -0.039 -0.052 0.091 iso= 0.000 --------------- --------------- --------------- --------------- J[12,17](Total) -0.090 -0.151 0.369 iso= 0.043 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6062 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5568 -1.0569 -0.7493 0.9260 -0.6483 -0.5017 -2.1565 0.1685 0.9880 Paramagnetic contribution to J (Hz): -0.4005 1.1471 0.5893 -0.8093 0.5417 0.4687 2.0143 -0.2118 -1.0346 Fermi-contact contribution to J (Hz): 0.0328 0.0000 0.0000 0.0000 0.0328 0.0000 0.0000 0.0000 0.0328 Spin-dipolar contribution to J (Hz): 0.0188 -0.0060 0.0285 0.0035 0.0306 0.0128 -0.0262 -0.0294 -0.0275 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0133 -0.0547 -0.1175 -0.0547 -0.0734 -0.0097 -0.1175 -0.0097 0.0601 Total spin-spin coupling tensor J (Hz): 0.2213 0.0296 -0.2491 0.0655 -0.1165 -0.0299 -0.2858 -0.0824 0.0189 Diagonalized JT*J matrix: J[12,18](DSO) -0.518 -0.454 1.868 iso= 0.299 J[12,18](PSO) 0.375 0.339 -1.608 iso= -0.298 J[12,18](FC) 0.033 0.033 0.033 iso= 0.033 J[12,18](SD) 0.029 -0.014 0.008 iso= 0.007 J[12,18](SD/FC) -0.037 -0.073 0.110 iso= 0.000 --------------- --------------- --------------- --------------- J[12,18](Total) -0.119 -0.169 0.411 iso= 0.041 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9340 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1008 -1.9534 -0.6902 -0.3534 -1.2036 0.2328 -0.7022 0.6725 -1.3257 Paramagnetic contribution to J (Hz): 0.1816 1.8737 0.6563 0.2578 1.1745 -0.2133 0.6654 -0.6530 1.2786 Fermi-contact contribution to J (Hz): -0.0656 0.0000 0.0000 0.0000 -0.0656 0.0000 0.0000 0.0000 -0.0656 Spin-dipolar contribution to J (Hz): 0.0020 0.0015 0.0114 -0.0020 0.0005 -0.0072 -0.0030 0.0079 0.0079 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0002 0.0111 -0.0154 0.0111 -0.0586 -0.0074 -0.0154 -0.0074 0.0588 Total spin-spin coupling tensor J (Hz): 0.0171 -0.0671 -0.0378 -0.0865 -0.1527 0.0049 -0.0552 0.0200 -0.0460 Diagonalized JT*J matrix: J[12,19](DSO) -0.522 -0.219 -1.888 iso= -0.877 J[12,19](PSO) 0.526 0.297 1.811 iso= 0.878 J[12,19](FC) -0.066 -0.066 -0.066 iso= -0.066 J[12,19](SD) 0.004 0.005 0.001 iso= 0.003 J[12,19](SD/FC) 0.057 -0.017 -0.040 iso= 0.000 --------------- --------------- --------------- --------------- J[12,19](Total) -0.000 -0.000 -0.181 iso= -0.061 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7418 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7442 -1.1107 -0.3984 -1.2435 0.2307 0.6985 -0.7670 1.1039 -1.3946 Paramagnetic contribution to J (Hz): 1.7535 0.9951 0.3604 1.1317 -0.1896 -0.6593 0.7334 -1.0711 1.3389 Fermi-contact contribution to J (Hz): 0.0429 0.0000 0.0000 0.0000 0.0429 0.0000 0.0000 0.0000 0.0429 Spin-dipolar contribution to J (Hz): 0.0050 0.0007 0.0038 -0.0018 0.0175 0.0090 0.0081 0.0002 0.0063 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1627 0.0368 0.0173 0.0368 0.0886 0.0173 0.0173 0.0173 0.0741 Total spin-spin coupling tensor J (Hz): -0.1054 -0.0780 -0.0169 -0.0767 0.1901 0.0655 -0.0083 0.0502 0.0676 Diagonalized JT*J matrix: J[12,20](DSO) -1.806 -2.161 1.059 iso= -0.969 J[12,20](PSO) 1.741 2.123 -0.961 iso= 0.968 J[12,20](FC) 0.043 0.043 0.043 iso= 0.043 J[12,20](SD) 0.005 0.006 0.018 iso= 0.010 J[12,20](SD/FC) 0.064 -0.134 0.071 iso= 0.000 --------------- --------------- --------------- --------------- J[12,20](Total) 0.046 -0.124 0.230 iso= 0.051 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9362 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2986 -1.4901 -0.1938 -0.0437 -0.3930 0.2456 0.9314 -0.9725 -0.5384 Paramagnetic contribution to J (Hz): -0.2525 1.4187 0.2369 -0.0126 0.3735 -0.2697 -0.8981 0.9497 0.4954 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): -0.0040 0.0051 -0.0015 -0.0012 -0.0018 0.0052 0.0061 0.0030 -0.0014 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0055 -0.0121 0.0044 -0.0121 0.0028 -0.0140 0.0044 -0.0140 0.0026 Total spin-spin coupling tensor J (Hz): 0.0354 -0.0783 0.0459 -0.0696 -0.0198 -0.0328 0.0438 -0.0338 -0.0431 Diagonalized JT*J matrix: J[12,21](DSO) -0.668 -0.895 0.930 iso= -0.211 J[12,21](PSO) 0.612 0.841 -0.836 iso= 0.205 J[12,21](FC) -0.001 -0.001 -0.001 iso= -0.001 J[12,21](SD) -0.004 0.002 -0.005 iso= -0.002 J[12,21](SD/FC) -0.003 -0.015 0.018 iso= -0.000 --------------- --------------- --------------- --------------- J[12,21](Total) -0.063 -0.069 0.105 iso= -0.009 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1577 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.8008 2.7685 0.1355 0.9339 -1.0545 0.2052 -0.6811 -1.0238 -2.4824 Paramagnetic contribution to J (Hz): 0.8510 -2.6094 -0.1998 -0.8236 1.0675 -0.2583 0.6544 0.9699 2.3921 Fermi-contact contribution to J (Hz): -2.7436 0.0000 0.0000 0.0000 -2.7436 0.0000 0.0000 0.0000 -2.7436 Spin-dipolar contribution to J (Hz): 0.0358 -0.0125 0.0183 0.0089 -0.0066 -0.0039 0.0151 -0.0442 -0.0008 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5933 -0.3422 0.2522 -0.3422 0.6160 -0.2697 0.2522 -0.2697 -0.0227 Total spin-spin coupling tensor J (Hz): -3.2509 -0.1955 0.2062 -0.2229 -2.1212 -0.3267 0.2407 -0.3678 -2.8574 Diagonalized JT*J matrix: J[12,24](DSO) -1.693 -1.963 -0.682 iso= -1.446 J[12,24](PSO) 1.673 1.881 0.757 iso= 1.437 J[12,24](FC) -2.744 -2.744 -2.744 iso= -2.744 J[12,24](SD) 0.016 -0.007 0.019 iso= 0.009 J[12,24](SD/FC) 0.823 -0.118 -0.705 iso= 0.000 --------------- --------------- --------------- --------------- J[12,24](Total) -1.925 -2.951 -3.354 iso= -2.743 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6223 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.8328 0.6082 0.4895 1.6239 1.6893 0.3550 -0.5228 -1.5302 -2.2612 Paramagnetic contribution to J (Hz): 2.6929 -0.4262 -0.5337 -1.5034 -1.4828 -0.4752 0.4846 1.4220 2.1385 Fermi-contact contribution to J (Hz): -2.8584 0.0000 0.0000 0.0000 -2.8584 0.0000 0.0000 0.0000 -2.8584 Spin-dipolar contribution to J (Hz): -0.0435 -0.0167 0.0419 -0.0151 -0.0437 0.0467 -0.0452 -0.0306 0.0043 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0067 0.5294 -0.2471 0.5294 0.0531 0.0104 -0.2471 0.0104 -0.0464 Total spin-spin coupling tensor J (Hz): -3.0486 0.6948 -0.2495 0.6349 -2.6425 -0.0631 -0.3306 -0.1284 -3.0231 Diagonalized JT*J matrix: J[12,25](DSO) 1.016 -2.136 -2.285 iso= -1.135 J[12,25](PSO) -0.763 1.979 2.132 iso= 1.116 J[12,25](FC) -2.858 -2.858 -2.858 iso= -2.858 J[12,25](SD) -0.057 0.003 -0.029 iso= -0.028 J[12,25](SD/FC) 0.579 -0.020 -0.559 iso= 0.000 --------------- --------------- --------------- --------------- J[12,25](Total) -2.083 -3.033 -3.599 iso= -2.905 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7720 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.1640 0.2617 3.9112 1.3665 -4.5376 11.1215 1.3588 0.7182 6.2871 Paramagnetic contribution to J (Hz): 3.9917 0.1325 -3.1784 -0.8982 4.4917 -9.6352 -0.7818 0.0764 -4.1490 Fermi-contact contribution to J (Hz): -14.1707 0.0000 0.0000 0.0000 -14.1707 0.0000 0.0000 0.0000 -14.1707 Spin-dipolar contribution to J (Hz): -0.2237 0.1791 0.1836 0.2930 0.7920 0.3489 -0.0023 -0.5368 0.7175 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 3.7948 -1.4475 -0.4380 -1.4475 -2.3062 0.6978 -0.4380 0.6978 -1.4875 Total spin-spin coupling tensor J (Hz): -11.7720 -0.8742 0.4783 -0.6861 -15.7309 2.5330 0.1366 0.9557 -12.8026 Diagonalized JT*J matrix: J[13,14](DSO) -5.582 9.369 -7.202 iso= -1.138 J[13,14](PSO) 4.248 -6.607 6.693 iso= 1.445 J[13,14](FC) -14.171 -14.171 -14.171 iso= -14.171 J[13,14](SD) -0.285 0.692 0.879 iso= 0.429 J[13,14](SD/FC) 4.166 -1.284 -2.882 iso= 0.000 --------------- --------------- --------------- --------------- J[13,14](Total) -11.623 -12.000 -16.683 iso= -13.435 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0848 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.8228 0.7501 -2.1037 0.7542 -3.9847 -1.8735 -2.5155 -2.1789 1.8694 Paramagnetic contribution to J (Hz): 4.6908 -0.6007 1.7447 -0.5936 3.7581 1.6556 2.1055 1.9521 -1.5249 Fermi-contact contribution to J (Hz): 12.8859 0.0000 0.0000 0.0000 12.8859 0.0000 0.0000 0.0000 12.8859 Spin-dipolar contribution to J (Hz): 0.0306 -0.0270 0.0517 -0.0312 0.0490 0.0121 0.0509 0.0167 0.0179 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6967 -0.3352 0.5012 -0.3352 0.2267 0.0952 0.5012 0.0952 0.4694 Total spin-spin coupling tensor J (Hz): 12.0878 -0.2127 0.1940 -0.2058 12.9350 -0.1106 0.1421 -0.1150 13.7178 Diagonalized JT*J matrix: J[13,15](DSO) -3.990 -4.656 1.707 iso= -2.313 J[13,15](PSO) 3.990 4.342 -1.408 iso= 2.308 J[13,15](FC) 12.886 12.886 12.886 iso= 12.886 J[13,15](SD) 0.011 0.060 0.027 iso= 0.032 J[13,15](SD/FC) -0.869 0.324 0.545 iso= -0.000 --------------- --------------- --------------- --------------- J[13,15](Total) 12.028 12.956 13.757 iso= 12.914 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6176 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.2701 1.4938 -1.8855 1.2846 2.7048 -1.7218 2.2851 2.4298 0.0964 Paramagnetic contribution to J (Hz): -2.0971 -1.0100 1.9650 -0.8042 -2.5529 1.7819 -2.1802 -2.3299 -0.4152 Fermi-contact contribution to J (Hz): -0.2622 0.0000 0.0000 0.0000 -0.2622 0.0000 0.0000 0.0000 -0.2622 Spin-dipolar contribution to J (Hz): 0.0519 0.0722 0.0817 0.0467 0.0549 0.0548 -0.0490 -0.0713 0.0416 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1530 0.2325 0.0699 0.2325 0.2071 0.0746 0.0699 0.0746 -0.3600 Total spin-spin coupling tensor J (Hz): 0.1158 0.7885 0.2311 0.7595 0.1517 0.1896 0.1257 0.1033 -0.8994 Diagonalized JT*J matrix: J[13,16](DSO) 1.066 1.973 2.033 iso= 1.690 J[13,16](PSO) -1.382 -1.834 -1.850 iso= -1.688 J[13,16](FC) -0.262 -0.262 -0.262 iso= -0.262 J[13,16](SD) -0.003 0.078 0.073 iso= 0.050 J[13,16](SD/FC) -0.056 0.002 0.054 iso= 0.000 --------------- --------------- --------------- --------------- J[13,16](Total) -0.637 -0.043 0.048 iso= -0.211 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7539 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9614 0.8202 -0.8706 1.1862 0.2106 -1.4621 0.2671 0.3963 -1.4350 Paramagnetic contribution to J (Hz): 0.9542 -0.7220 0.8626 -1.1038 -0.1420 1.4394 -0.2799 -0.4151 1.3753 Fermi-contact contribution to J (Hz): 0.0150 0.0000 0.0000 0.0000 0.0150 0.0000 0.0000 0.0000 0.0150 Spin-dipolar contribution to J (Hz): -0.0045 -0.0090 0.0359 -0.0082 -0.0195 0.0164 0.0056 -0.0026 -0.0254 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0007 -0.0354 0.0090 -0.0354 0.0117 0.0002 0.0090 0.0002 -0.0111 Total spin-spin coupling tensor J (Hz): 0.0026 0.0539 0.0370 0.0388 0.0757 -0.0061 0.0018 -0.0212 -0.0812 Diagonalized JT*J matrix: J[13,17](DSO) -1.526 -0.031 -0.629 iso= -0.729 J[13,17](PSO) 1.465 0.064 0.659 iso= 0.729 J[13,17](FC) 0.015 0.015 0.015 iso= 0.015 J[13,17](SD) 0.005 -0.042 -0.012 iso= -0.016 J[13,17](SD/FC) 0.028 -0.022 -0.006 iso= -0.000 --------------- --------------- --------------- --------------- J[13,17](Total) -0.013 -0.017 0.027 iso= -0.001 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6119 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7739 0.5416 -0.9483 0.7972 -0.9262 -1.5566 -1.0028 -1.3411 -0.4765 Paramagnetic contribution to J (Hz): 1.7400 -0.4688 0.8928 -0.7184 0.9568 1.4731 0.9430 1.2562 0.4782 Fermi-contact contribution to J (Hz): 0.0751 0.0000 0.0000 0.0000 0.0751 0.0000 0.0000 0.0000 0.0751 Spin-dipolar contribution to J (Hz): -0.0116 -0.0226 -0.0240 -0.0099 -0.0201 -0.0112 0.0249 0.0247 0.0090 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0156 -0.1162 -0.0187 -0.1162 -0.0935 -0.0556 -0.0187 -0.0556 0.1090 Total spin-spin coupling tensor J (Hz): 0.0139 -0.0660 -0.0981 -0.0473 -0.0080 -0.1503 -0.0536 -0.1159 0.1948 Diagonalized JT*J matrix: J[13,18](DSO) -2.106 -1.473 0.403 iso= -1.059 J[13,18](PSO) 2.030 1.490 -0.344 iso= 1.058 J[13,18](FC) 0.075 0.075 0.075 iso= 0.075 J[13,18](SD) -0.001 -0.024 0.003 iso= -0.008 J[13,18](SD/FC) 0.054 -0.174 0.120 iso= -0.000 --------------- --------------- --------------- --------------- J[13,18](Total) 0.051 -0.107 0.256 iso= 0.067 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8363 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0270 0.4142 -3.1386 0.3263 -3.0167 0.1946 -1.6086 0.0766 -1.1852 Paramagnetic contribution to J (Hz): 0.1551 -0.4211 2.9595 -0.3447 2.8593 -0.1622 1.4303 -0.0380 1.1067 Fermi-contact contribution to J (Hz): -0.5380 0.0000 0.0000 0.0000 -0.5380 0.0000 0.0000 0.0000 -0.5380 Spin-dipolar contribution to J (Hz): -0.0136 -0.0107 0.0203 0.0337 0.0006 -0.0061 0.0117 -0.0017 0.0051 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1096 0.1545 0.1367 0.1545 0.1239 0.0191 0.1367 0.0191 -0.0141 Total spin-spin coupling tensor J (Hz): -0.4791 0.1369 -0.0221 0.1698 -0.5709 0.0455 -0.0299 0.0560 -0.6256 Diagonalized JT*J matrix: J[13,19](DSO) -0.904 0.069 -3.340 iso= -1.392 J[13,19](PSO) 0.936 0.002 3.183 iso= 1.374 J[13,19](FC) -0.538 -0.538 -0.538 iso= -0.538 J[13,19](SD) 0.004 -0.013 0.001 iso= -0.003 J[13,19](SD/FC) 0.138 -0.113 -0.025 iso= 0.000 --------------- --------------- --------------- --------------- J[13,19](Total) -0.365 -0.592 -0.719 iso= -0.559 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1754 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2363 0.4489 -1.8985 -1.9612 -1.0490 3.0366 -2.0737 0.5760 1.4509 Paramagnetic contribution to J (Hz): 1.2922 -0.6319 1.6238 1.7775 0.9260 -2.8639 1.8109 -0.4002 -1.4508 Fermi-contact contribution to J (Hz): -0.2509 0.0000 0.0000 0.0000 -0.2509 0.0000 0.0000 0.0000 -0.2509 Spin-dipolar contribution to J (Hz): -0.0015 -0.0083 -0.0074 -0.0152 -0.0057 0.0332 -0.0071 0.0117 0.0235 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2555 0.1201 0.0473 0.1201 0.0311 0.0752 0.0473 0.0752 0.2246 Total spin-spin coupling tensor J (Hz): -0.4520 -0.0712 -0.2347 -0.0788 -0.3485 0.2810 -0.2225 0.2627 -0.0027 Diagonalized JT*J matrix: J[13,20](DSO) 3.308 -1.801 -2.341 iso= -0.278 J[13,20](PSO) -2.991 1.579 2.179 iso= 0.256 J[13,20](FC) -0.251 -0.251 -0.251 iso= -0.251 J[13,20](SD) 0.039 -0.020 -0.003 iso= 0.005 J[13,20](SD/FC) 0.122 0.023 -0.145 iso= 0.000 --------------- --------------- --------------- --------------- J[13,20](Total) 0.228 -0.470 -0.561 iso= -0.268 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2045 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.7096 0.0962 -1.5980 1.1779 -0.4014 0.4621 2.0550 -0.0545 -0.4271 Paramagnetic contribution to J (Hz): -2.3755 -0.1646 1.6801 -1.2429 0.2286 -0.4454 -1.9151 0.0589 0.2606 Fermi-contact contribution to J (Hz): 0.0139 0.0000 0.0000 0.0000 0.0139 0.0000 0.0000 0.0000 0.0139 Spin-dipolar contribution to J (Hz): 0.0060 -0.0125 -0.0258 0.0099 -0.0156 0.0677 0.0106 0.0309 -0.0101 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0580 0.1472 0.0340 0.1472 -0.0196 -0.0082 0.0340 -0.0082 -0.0386 Total spin-spin coupling tensor J (Hz): 0.4120 0.0664 0.0904 0.0922 -0.1941 0.0762 0.1845 0.0270 -0.2013 Diagonalized JT*J matrix: J[13,21](DSO) -0.314 -0.610 2.806 iso= 0.627 J[13,21](PSO) 0.156 0.436 -2.478 iso= -0.629 J[13,21](FC) 0.014 0.014 0.014 iso= 0.014 J[13,21](SD) 0.032 -0.057 0.005 iso= -0.007 J[13,21](SD/FC) -0.057 -0.027 0.084 iso= -0.000 --------------- --------------- --------------- --------------- J[13,21](Total) -0.169 -0.245 0.431 iso= 0.006 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8233 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4418 -0.2662 -0.5356 -1.0806 0.4475 0.6536 1.6811 -1.0813 -0.2765 Paramagnetic contribution to J (Hz): -0.4172 0.1102 0.6051 0.9289 -0.4090 -0.7212 -1.5786 0.9921 0.2256 Fermi-contact contribution to J (Hz): 0.0005 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0005 Spin-dipolar contribution to J (Hz): 0.0042 -0.0307 0.0005 0.0262 0.0569 0.0209 0.0053 -0.0110 -0.0038 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0466 0.0060 0.0543 0.0060 -0.0499 -0.0374 0.0543 -0.0374 0.0035 Total spin-spin coupling tensor J (Hz): 0.0758 -0.1806 0.1243 -0.1195 0.0460 -0.0841 0.1621 -0.1376 -0.0507 Diagonalized JT*J matrix: J[13,22](DSO) -0.085 -0.598 1.296 iso= 0.204 J[13,22](PSO) -0.028 0.494 -1.067 iso= -0.200 J[13,22](FC) 0.000 0.000 0.000 iso= 0.000 J[13,22](SD) 0.030 -0.005 0.032 iso= 0.019 J[13,22](SD/FC) 0.006 -0.029 0.023 iso= 0.000 --------------- --------------- --------------- --------------- J[13,22](Total) -0.076 -0.137 0.285 iso= 0.024 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4482 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1301 0.5291 -0.8000 -1.8431 1.6780 1.6058 -0.5058 0.7766 0.1722 Paramagnetic contribution to J (Hz): 0.0981 -0.7463 0.7834 1.6301 -1.5034 -1.5824 0.5226 -0.7611 -0.3153 Fermi-contact contribution to J (Hz): 0.0454 0.0000 0.0000 0.0000 0.0454 0.0000 0.0000 0.0000 0.0454 Spin-dipolar contribution to J (Hz): 0.0293 0.0125 0.0107 -0.0202 0.0274 -0.0517 -0.0153 0.0127 0.0033 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0256 -0.0190 -0.0919 -0.0190 0.0626 0.1285 -0.0919 0.1285 -0.0368 Total spin-spin coupling tensor J (Hz): 0.0171 -0.2236 -0.0978 -0.2522 0.3100 0.1001 -0.0905 0.1568 -0.1312 Diagonalized JT*J matrix: J[13,23](DSO) -0.215 -0.258 2.194 iso= 0.573 J[13,23](PSO) 0.045 0.127 -1.892 iso= -0.574 J[13,23](FC) 0.045 0.045 0.045 iso= 0.045 J[13,23](SD) 0.029 0.005 0.025 iso= 0.020 J[13,23](SD/FC) -0.015 -0.092 0.107 iso= 0.000 --------------- --------------- --------------- --------------- J[13,23](Total) -0.110 -0.173 0.479 iso= 0.065 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9661 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.1044 -0.3077 1.5296 0.6628 -1.6455 0.3659 -0.7214 0.1596 -1.7805 Paramagnetic contribution to J (Hz): -0.9001 0.3457 -1.5328 -0.5984 1.5150 -0.3543 0.6765 -0.1410 1.6591 Fermi-contact contribution to J (Hz): 0.0123 0.0000 0.0000 0.0000 0.0123 0.0000 0.0000 0.0000 0.0123 Spin-dipolar contribution to J (Hz): -0.0483 0.0319 -0.0117 -0.0187 -0.0240 0.0100 0.0094 0.0094 -0.0021 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1938 -0.0842 0.0072 -0.0842 0.1045 0.0252 0.0072 0.0252 0.0892 Total spin-spin coupling tensor J (Hz): -0.0255 -0.0143 -0.0077 -0.0386 -0.0377 0.0468 -0.0283 0.0531 -0.0219 Diagonalized JT*J matrix: J[13,24](DSO) -1.119 0.645 -1.848 iso= -0.774 J[13,24](PSO) 1.033 -0.506 1.747 iso= 0.758 J[13,24](FC) 0.012 0.012 0.012 iso= 0.012 J[13,24](SD) -0.002 -0.049 -0.024 iso= -0.025 J[13,24](SD/FC) 0.078 -0.109 0.031 iso= -0.000 --------------- --------------- --------------- --------------- J[13,24](Total) 0.002 -0.006 -0.082 iso= -0.028 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4093 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.4820 -0.2583 2.4521 3.0124 2.6498 1.7586 -0.8332 0.2074 1.7700 Paramagnetic contribution to J (Hz): -1.8735 0.7250 -2.4675 -2.5036 -2.8686 -1.7743 0.7441 -0.2242 -2.1917 Fermi-contact contribution to J (Hz): -0.2221 0.0000 0.0000 0.0000 -0.2221 0.0000 0.0000 0.0000 -0.2221 Spin-dipolar contribution to J (Hz): 0.0300 0.1108 -0.0373 -0.0101 0.0138 -0.0314 0.0920 0.0088 -0.0291 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3317 0.5094 0.2376 0.5094 0.0364 0.1672 0.2376 0.1672 -0.3682 Total spin-spin coupling tensor J (Hz): 0.7482 1.0868 0.1848 1.0080 -0.3907 0.1201 0.2404 0.1591 -1.0410 Diagonalized JT*J matrix: J[13,25](DSO) 1.356 1.684 3.862 iso= 2.301 J[13,25](PSO) -1.743 -2.110 -3.081 iso= -2.311 J[13,25](FC) -0.222 -0.222 -0.222 iso= -0.222 J[13,25](SD) -0.035 -0.023 0.072 iso= 0.005 J[13,25](SD/FC) -0.349 -0.366 0.715 iso= -0.000 --------------- --------------- --------------- --------------- J[13,25](Total) -0.993 -1.037 1.346 iso= -0.228 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5247 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3140 2.8939 0.5586 2.1710 1.5576 0.1623 -3.9496 -5.0054 -1.0701 Paramagnetic contribution to J (Hz): 0.4234 -2.3716 -0.8450 -1.6660 -1.4684 -0.4761 3.5751 4.6655 0.8952 Fermi-contact contribution to J (Hz): 2.7090 0.0000 0.0000 0.0000 2.7090 0.0000 0.0000 0.0000 2.7090 Spin-dipolar contribution to J (Hz): 0.0925 0.0601 -0.0612 0.1072 0.0541 0.0566 -0.0144 -0.0531 0.1098 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3066 0.0204 0.0052 0.0204 0.3587 -0.2213 0.0052 -0.2213 -0.0522 Total spin-spin coupling tensor J (Hz): 2.6043 0.6029 -0.3424 0.6326 3.2111 -0.4785 -0.3837 -0.6143 2.5918 Diagonalized JT*J matrix: J[14,15](DSO) -2.122 -2.499 4.794 iso= 0.058 J[14,15](PSO) 1.762 2.108 -4.020 iso= -0.050 J[14,15](FC) 2.709 2.709 2.709 iso= 2.709 J[14,15](SD) 0.011 0.096 0.149 iso= 0.085 J[14,15](SD/FC) -0.146 -0.141 0.286 iso= -0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 2.214 2.274 3.920 iso= 2.802 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8257 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.8573 1.8061 0.8775 1.2104 -0.8176 0.9436 1.9515 2.6853 -1.1416 Paramagnetic contribution to J (Hz): 1.8611 -1.6351 -0.7393 -1.0255 0.8628 -0.8058 -1.8248 -2.5645 1.1102 Fermi-contact contribution to J (Hz): -0.2605 0.0000 0.0000 0.0000 -0.2605 0.0000 0.0000 0.0000 -0.2605 Spin-dipolar contribution to J (Hz): 0.0028 0.0078 -0.0069 -0.0332 0.0246 -0.0243 0.0037 0.0153 0.0058 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0279 -0.2254 -0.0902 -0.2254 0.0282 -0.1041 -0.0902 -0.1041 -0.0002 Total spin-spin coupling tensor J (Hz): -0.2817 -0.0467 0.0410 -0.0737 -0.1626 0.0093 0.0401 0.0320 -0.2863 Diagonalized JT*J matrix: J[14,16](DSO) -1.796 0.751 -2.771 iso= -1.272 J[14,16](PSO) 1.728 -0.571 2.677 iso= 1.278 J[14,16](FC) -0.261 -0.261 -0.261 iso= -0.261 J[14,16](SD) 0.030 -0.000 0.004 iso= 0.011 J[14,16](SD/FC) 0.161 -0.169 0.008 iso= 0.000 --------------- --------------- --------------- --------------- J[14,16](Total) -0.138 -0.250 -0.343 iso= -0.244 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7257 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1120 1.0582 0.2903 1.1041 0.2800 0.4160 -0.9023 -1.4078 -1.5435 Paramagnetic contribution to J (Hz): 1.0960 -0.9640 -0.3281 -1.0189 -0.2144 -0.4563 0.8806 1.3731 1.4920 Fermi-contact contribution to J (Hz): -0.1246 0.0000 0.0000 0.0000 -0.1246 0.0000 0.0000 0.0000 -0.1246 Spin-dipolar contribution to J (Hz): -0.0072 -0.0023 -0.0011 -0.0077 -0.0193 0.0279 -0.0118 -0.0218 -0.0126 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0173 -0.0106 0.0060 -0.0106 0.0371 0.0532 0.0060 0.0532 -0.0544 Total spin-spin coupling tensor J (Hz): -0.1305 0.0813 -0.0329 0.0669 -0.0411 0.0408 -0.0274 -0.0032 -0.2431 Diagonalized JT*J matrix: J[14,18](DSO) 0.926 -1.678 -1.624 iso= -0.792 J[14,18](PSO) -0.797 1.609 1.561 iso= 0.791 J[14,18](FC) -0.125 -0.125 -0.125 iso= -0.125 J[14,18](SD) -0.020 -0.003 -0.016 iso= -0.013 J[14,18](SD/FC) 0.014 0.039 -0.054 iso= -0.000 --------------- --------------- --------------- --------------- J[14,18](Total) -0.001 -0.157 -0.257 iso= -0.138 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7009 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.4346 2.1898 0.7221 0.5631 -2.5323 0.0509 -1.4427 -0.4387 -2.4467 Paramagnetic contribution to J (Hz): -1.1317 -2.1389 -0.7791 -0.5163 2.3477 -0.0628 1.4031 0.4335 2.2899 Fermi-contact contribution to J (Hz): 0.0159 0.0000 0.0000 0.0000 0.0159 0.0000 0.0000 0.0000 0.0159 Spin-dipolar contribution to J (Hz): -0.0285 -0.0094 0.0162 0.0077 -0.0081 -0.0037 -0.0162 0.0027 0.0162 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2388 -0.0034 -0.0577 -0.0034 0.0239 -0.0489 -0.0577 -0.0489 0.2149 Total spin-spin coupling tensor J (Hz): 0.0516 0.0382 -0.0984 0.0512 -0.1530 -0.0645 -0.1135 -0.0514 0.0902 Diagonalized JT*J matrix: J[14,19](DSO) -0.739 -2.223 -0.582 iso= -1.181 J[14,19](PSO) 0.784 2.053 0.668 iso= 1.169 J[14,19](FC) 0.016 0.016 0.016 iso= 0.016 J[14,19](SD) -0.008 -0.008 -0.004 iso= -0.007 J[14,19](SD/FC) -0.089 0.027 0.063 iso= 0.000 --------------- --------------- --------------- --------------- J[14,19](Total) -0.036 -0.136 0.161 iso= -0.004 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4493 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.5485 1.8569 0.7274 -3.3331 0.7858 -0.3311 -2.6253 -0.5781 1.8281 Paramagnetic contribution to J (Hz): -2.8644 -2.1245 -0.9230 2.9846 -1.1137 0.4076 2.3505 0.6424 -2.1708 Fermi-contact contribution to J (Hz): -0.2265 0.0000 0.0000 0.0000 -0.2265 0.0000 0.0000 0.0000 -0.2265 Spin-dipolar contribution to J (Hz): 0.0539 -0.1011 -0.0632 0.0824 0.0104 0.0214 0.0365 0.0259 0.0027 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5613 -0.3021 -0.2684 -0.3021 -0.4145 -0.0706 -0.2684 -0.0706 -0.1468 Total spin-spin coupling tensor J (Hz): 1.0727 -0.6707 -0.5272 -0.5681 -0.9586 0.0273 -0.5067 0.0196 -0.7133 Diagonalized JT*J matrix: J[14,20](DSO) 1.871 0.558 3.733 iso= 2.054 J[14,20](PSO) -2.269 -0.901 -2.978 iso= -2.050 J[14,20](FC) -0.226 -0.226 -0.226 iso= -0.226 J[14,20](SD) -0.014 0.020 0.060 iso= 0.022 J[14,20](SD/FC) -0.158 -0.483 0.641 iso= -0.000 --------------- --------------- --------------- --------------- J[14,20](Total) -0.796 -1.033 1.230 iso= -0.200 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1262 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0381 1.3487 1.2832 0.8370 -2.1673 0.5051 1.9670 0.9090 -0.7368 Paramagnetic contribution to J (Hz): 0.0662 -1.3513 -1.1423 -0.8114 2.0569 -0.4684 -1.8412 -0.9011 0.7003 Fermi-contact contribution to J (Hz): -0.0067 0.0000 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0000 -0.0067 Spin-dipolar contribution to J (Hz): -0.0278 -0.0076 -0.0258 -0.0067 -0.0054 0.0158 0.0105 0.0139 -0.0274 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1538 0.1183 -0.0519 0.1183 0.0794 0.0445 -0.0519 0.0445 0.0744 Total spin-spin coupling tensor J (Hz): -0.0839 0.1081 0.0632 0.1371 -0.0430 0.0969 0.0844 0.0663 0.0038 Diagonalized JT*J matrix: J[14,21](DSO) -2.074 -0.377 -0.415 iso= -0.955 J[14,21](PSO) 1.946 0.347 0.530 iso= 0.941 J[14,21](FC) -0.007 -0.007 -0.007 iso= -0.007 J[14,21](SD) -0.031 -0.003 -0.026 iso= -0.020 J[14,21](SD/FC) 0.086 0.132 -0.217 iso= -0.000 --------------- --------------- --------------- --------------- J[14,21](Total) -0.080 0.091 -0.135 iso= -0.041 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5258 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.4813 0.3911 0.6235 -0.9144 -1.3433 -0.7145 1.5975 0.0410 0.3169 Paramagnetic contribution to J (Hz): 0.4753 -0.4542 -0.5624 0.8450 1.2963 0.6529 -1.5099 -0.0982 -0.3062 Fermi-contact contribution to J (Hz): 0.0056 0.0000 0.0000 0.0000 0.0056 0.0000 0.0000 0.0000 0.0056 Spin-dipolar contribution to J (Hz): -0.0110 -0.0216 -0.0051 0.0120 -0.0047 0.0211 -0.0021 -0.0140 -0.0131 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0283 0.0806 -0.0201 0.0806 -0.0229 0.0453 -0.0201 0.0453 0.0512 Total spin-spin coupling tensor J (Hz): -0.0396 -0.0042 0.0359 0.0233 -0.0690 0.0049 0.0654 -0.0260 0.0544 Diagonalized JT*J matrix: J[14,22](DSO) -1.317 -0.588 0.397 iso= -0.503 J[14,22](PSO) 1.224 0.528 -0.287 iso= 0.488 J[14,22](FC) 0.006 0.006 0.006 iso= 0.006 J[14,22](SD) -0.013 -0.007 -0.009 iso= -0.010 J[14,22](SD/FC) 0.048 0.063 -0.112 iso= 0.000 --------------- --------------- --------------- --------------- J[14,22](Total) -0.052 0.003 -0.005 iso= -0.018 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3638 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.1396 0.8454 0.2271 -2.0892 0.9750 -1.4387 -0.0293 0.6687 1.2953 Paramagnetic contribution to J (Hz): -1.1292 -1.0520 -0.1242 1.8647 -0.9131 1.3028 0.1447 -0.7839 -1.3813 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): 0.0181 -0.0085 0.0183 0.0181 0.0237 0.0026 0.0113 -0.0291 0.0116 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0274 -0.1229 0.0487 -0.1229 0.0235 -0.0862 0.0487 -0.0862 -0.0509 Total spin-spin coupling tensor J (Hz): 0.1046 -0.3380 0.1699 -0.3293 0.1577 -0.2195 0.1754 -0.2306 -0.0767 Diagonalized JT*J matrix: J[14,23](DSO) 1.040 0.511 1.858 iso= 1.137 J[14,23](PSO) -1.204 -0.682 -1.537 iso= -1.141 J[14,23](FC) 0.049 0.049 0.049 iso= 0.049 J[14,23](SD) 0.007 0.017 0.030 iso= 0.018 J[14,23](SD/FC) -0.068 -0.119 0.187 iso= 0.000 --------------- --------------- --------------- --------------- J[14,23](Total) -0.176 -0.224 0.586 iso= 0.062 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 24 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9810 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3396 -1.6694 -1.6538 0.4547 -1.8896 -0.2184 -0.7086 0.6779 -0.8818 Paramagnetic contribution to J (Hz): -0.1865 1.6458 1.5265 -0.4305 1.7421 0.2244 0.5941 -0.6634 0.8240 Fermi-contact contribution to J (Hz): 0.0204 0.0000 0.0000 0.0000 0.0204 0.0000 0.0000 0.0000 0.0204 Spin-dipolar contribution to J (Hz): -0.0421 0.0354 -0.0014 -0.0115 -0.0235 0.0200 0.0239 -0.0029 -0.0087 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1176 -0.0206 0.1454 -0.0206 0.0819 -0.0083 0.1454 -0.0083 0.0357 Total spin-spin coupling tensor J (Hz): 0.0139 -0.0088 0.0167 -0.0079 -0.0687 0.0176 0.0548 0.0034 -0.0103 Diagonalized JT*J matrix: J[14,24](DSO) -1.070 0.472 -1.833 iso= -0.811 J[14,24](PSO) 0.991 -0.351 1.740 iso= 0.793 J[14,24](FC) 0.020 0.020 0.020 iso= 0.020 J[14,24](SD) -0.003 -0.047 -0.024 iso= -0.025 J[14,24](SD/FC) 0.059 -0.083 0.025 iso= -0.000 --------------- --------------- --------------- --------------- J[14,24](Total) -0.003 0.010 -0.072 iso= -0.022 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4499 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.3093 -1.8129 -1.1496 1.8528 0.9103 -1.7387 -1.0468 1.4293 4.0916 Paramagnetic contribution to J (Hz): -1.0012 1.9378 0.5661 -1.6494 -1.2975 1.6077 0.4802 -1.5324 -4.0425 Fermi-contact contribution to J (Hz): -0.1705 0.0000 0.0000 0.0000 -0.1705 0.0000 0.0000 0.0000 -0.1705 Spin-dipolar contribution to J (Hz): -0.0067 0.0754 -0.0638 -0.0660 0.0095 0.0332 -0.0636 -0.0667 0.0353 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0967 0.0091 -0.4810 0.0091 -0.3536 -0.1049 -0.4810 -0.1049 0.4503 Total spin-spin coupling tensor J (Hz): 0.0341 0.2093 -1.1283 0.1465 -0.9018 -0.2026 -1.1112 -0.2746 0.3642 Diagonalized JT*J matrix: J[14,25](DSO) 1.016 1.383 3.913 iso= 2.104 J[14,25](PSO) -1.399 -1.779 -3.164 iso= -2.114 J[14,25](FC) -0.171 -0.171 -0.171 iso= -0.171 J[14,25](SD) -0.020 -0.026 0.084 iso= 0.013 J[14,25](SD/FC) -0.325 -0.354 0.679 iso= -0.000 --------------- --------------- --------------- --------------- J[14,25](Total) -0.899 -0.947 1.342 iso= -0.168 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1044 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.7008 -0.0866 1.2380 0.0775 -5.2432 1.9529 1.2473 1.1759 2.5408 Paramagnetic contribution to J (Hz): 4.4446 0.1443 -1.1224 -0.0264 5.0165 -1.7286 -1.0633 -0.8294 -2.2561 Fermi-contact contribution to J (Hz): 11.3066 0.0000 0.0000 0.0000 11.3066 0.0000 0.0000 0.0000 11.3066 Spin-dipolar contribution to J (Hz): 0.0312 -0.0432 -0.0281 -0.0373 -0.0437 -0.0484 -0.0273 -0.0388 -0.0785 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2427 -0.3321 -0.2503 -0.3321 -0.3901 -0.5909 -0.2503 -0.5909 0.1474 Total spin-spin coupling tensor J (Hz): 11.3243 -0.3176 -0.1628 -0.3183 10.6460 -0.4148 -0.0935 -0.2831 11.6601 Diagonalized JT*J matrix: J[15,16](DSO) -3.529 -4.793 0.919 iso= -2.468 J[15,16](PSO) 3.546 4.503 -0.844 iso= 2.402 J[15,16](FC) 11.307 11.307 11.307 iso= 11.307 J[15,16](SD) -0.090 0.049 -0.050 iso= -0.030 J[15,16](SD/FC) -0.824 0.385 0.440 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 10.410 11.450 11.771 iso= 11.210 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7253 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1993 0.7570 1.3294 1.0508 -0.8019 3.2357 0.5656 1.1019 -1.2934 Paramagnetic contribution to J (Hz): 2.1011 -0.6471 -1.2802 -0.9384 0.9094 -3.0925 -0.5386 -1.0208 1.0744 Fermi-contact contribution to J (Hz): -0.0982 0.0000 0.0000 0.0000 -0.0982 0.0000 0.0000 0.0000 -0.0982 Spin-dipolar contribution to J (Hz): 0.0069 0.0050 -0.0316 -0.0056 0.0109 -0.0870 0.0219 0.0543 0.0085 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2411 -0.2108 -0.1118 -0.2108 -0.1447 -0.1210 -0.1118 -0.1210 -0.0965 Total spin-spin coupling tensor J (Hz): 0.0516 -0.0960 -0.0941 -0.1040 -0.1244 -0.0648 -0.0629 0.0144 -0.4051 Diagonalized JT*J matrix: J[15,17](DSO) -2.628 -1.014 -0.652 iso= -1.432 J[15,17](PSO) 2.482 1.132 0.471 iso= 1.362 J[15,17](FC) -0.098 -0.098 -0.098 iso= -0.098 J[15,17](SD) 0.007 0.015 0.004 iso= 0.009 J[15,17](SD/FC) 0.341 -0.193 -0.148 iso= -0.000 --------------- --------------- --------------- --------------- J[15,17](Total) 0.104 -0.159 -0.423 iso= -0.159 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4298 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.1511 0.4568 1.1917 1.0465 3.3621 3.3308 -1.1396 -2.3586 0.1038 Paramagnetic contribution to J (Hz): -2.3617 -0.0244 -1.1786 -0.6041 -2.6933 -3.2682 1.1529 2.4225 -0.6642 Fermi-contact contribution to J (Hz): -0.5421 0.0000 0.0000 0.0000 -0.5421 0.0000 0.0000 0.0000 -0.5421 Spin-dipolar contribution to J (Hz): 0.0087 0.0573 -0.0154 0.0470 0.1143 -0.0817 0.0248 0.0625 0.1073 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0122 0.3334 0.0025 0.3334 0.5970 0.0506 0.0025 0.0506 -0.6092 Total spin-spin coupling tensor J (Hz): -0.7319 0.8231 0.0002 0.8228 0.8379 0.0315 0.0406 0.1769 -1.6045 Diagonalized JT*J matrix: J[15,18](DSO) 1.806 3.749 0.062 iso= 1.872 J[15,18](PSO) -2.194 -2.938 -0.587 iso= -1.906 J[15,18](FC) -0.542 -0.542 -0.542 iso= -0.542 J[15,18](SD) -0.013 0.131 0.112 iso= 0.077 J[15,18](SD/FC) -0.138 0.709 -0.571 iso= -0.000 --------------- --------------- --------------- --------------- J[15,18](Total) -1.082 1.110 -1.526 iso= -0.499 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4318 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.0652 -3.3900 5.5704 -0.3373 -0.7209 -1.5486 -0.6460 0.7125 -1.3694 Paramagnetic contribution to J (Hz): -2.5861 2.8164 -5.2053 -0.1948 0.5757 1.3295 0.9406 -0.8622 1.0471 Fermi-contact contribution to J (Hz): 4.5506 0.0000 0.0000 0.0000 4.5506 0.0000 0.0000 0.0000 4.5506 Spin-dipolar contribution to J (Hz): 0.1534 -0.0617 0.0134 -0.0849 0.0536 -0.0008 -0.0540 -0.1483 0.0969 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3422 -0.0356 0.3469 -0.0356 -0.2813 -0.0138 0.3469 -0.0138 -0.0610 Total spin-spin coupling tensor J (Hz): 5.5253 -0.6709 0.7253 -0.6526 4.1777 -0.2338 0.5875 -0.3118 4.2643 Diagonalized JT*J matrix: J[15,19](DSO) -1.428 -2.388 4.791 iso= 0.325 J[15,19](PSO) 0.986 1.956 -3.905 iso= -0.321 J[15,19](FC) 4.551 4.551 4.551 iso= 4.551 J[15,19](SD) 0.009 0.110 0.184 iso= 0.101 J[15,19](SD/FC) -0.211 -0.243 0.454 iso= -0.000 --------------- --------------- --------------- --------------- J[15,19](Total) 3.907 3.985 6.075 iso= 4.656 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4512 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1356 -0.0507 0.9566 -1.9025 3.9751 -5.3058 -0.7598 1.5057 -1.9468 Paramagnetic contribution to J (Hz): 0.8229 -0.3588 -0.8300 1.4888 -3.2985 4.9764 0.8194 -1.7442 1.5983 Fermi-contact contribution to J (Hz): 3.4531 0.0000 0.0000 0.0000 3.4531 0.0000 0.0000 0.0000 3.4531 Spin-dipolar contribution to J (Hz): 0.0169 -0.0733 -0.0188 -0.0579 0.1623 -0.0081 0.1238 0.0285 0.1141 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2306 0.1346 -0.0533 0.1346 0.3574 -0.1950 -0.0533 -0.1950 -0.1268 Total spin-spin coupling tensor J (Hz): 2.9268 -0.3482 0.0544 -0.3371 4.6494 -0.5326 0.1302 -0.4050 3.0918 Diagonalized JT*J matrix: J[15,20](DSO) -1.301 -2.496 4.690 iso= 0.298 J[15,20](PSO) 0.872 2.076 -3.825 iso= -0.292 J[15,20](FC) 3.453 3.453 3.453 iso= 3.453 J[15,20](SD) -0.005 0.122 0.177 iso= 0.098 J[15,20](SD/FC) -0.158 -0.192 0.350 iso= -0.000 --------------- --------------- --------------- --------------- J[15,20](Total) 2.861 2.962 4.845 iso= 3.556 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9455 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9087 -0.8340 2.3765 0.1854 -2.9897 -0.3264 1.0763 -1.2314 0.7500 Paramagnetic contribution to J (Hz): 1.8760 0.7878 -2.2110 -0.2437 2.8994 0.2017 -0.9279 1.1430 -0.6271 Fermi-contact contribution to J (Hz): -0.4364 0.0000 0.0000 0.0000 -0.4364 0.0000 0.0000 0.0000 -0.4364 Spin-dipolar contribution to J (Hz): -0.0011 -0.0109 0.0163 0.0244 0.0151 0.0021 -0.0391 -0.0038 0.0148 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0502 0.0700 -0.2010 0.0700 -0.0244 0.0710 -0.2010 0.0710 -0.0258 Total spin-spin coupling tensor J (Hz): -0.4200 0.0129 -0.0192 0.0361 -0.5360 -0.0517 -0.0916 -0.0212 -0.3247 Diagonalized JT*J matrix: J[15,21](DSO) -0.696 -0.363 -3.090 iso= -1.383 J[15,21](PSO) 0.713 0.452 2.983 iso= 1.383 J[15,21](FC) -0.436 -0.436 -0.436 iso= -0.436 J[15,21](SD) 0.022 -0.006 0.013 iso= 0.010 J[15,21](SD/FC) 0.105 -0.091 -0.014 iso= -0.000 --------------- --------------- --------------- --------------- J[15,21](Total) -0.292 -0.445 -0.544 iso= -0.427 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5993 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5277 0.3042 -0.0826 -0.3919 0.2562 -2.3842 0.0261 -0.0776 -0.7529 Paramagnetic contribution to J (Hz): 1.4486 -0.3338 0.0973 0.3885 -0.1595 2.3046 -0.0184 -0.0115 0.7318 Fermi-contact contribution to J (Hz): 0.2066 0.0000 0.0000 0.0000 0.2066 0.0000 0.0000 0.0000 0.2066 Spin-dipolar contribution to J (Hz): -0.0170 0.0040 -0.0168 -0.0121 -0.0205 -0.0199 0.0070 0.0415 -0.0165 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0069 -0.0080 -0.0065 -0.0080 -0.0593 -0.0008 -0.0065 -0.0008 0.0524 Total spin-spin coupling tensor J (Hz): 0.1174 -0.0336 -0.0086 -0.0235 0.2234 -0.1003 0.0082 -0.0484 0.2213 Diagonalized JT*J matrix: J[15,23](DSO) -1.476 -1.461 0.913 iso= -0.675 J[15,23](PSO) 1.403 1.411 -0.794 iso= 0.674 J[15,23](FC) 0.207 0.207 0.207 iso= 0.207 J[15,23](SD) -0.020 -0.005 -0.029 iso= -0.018 J[15,23](SD/FC) -0.007 0.006 0.001 iso= -0.000 --------------- --------------- --------------- --------------- J[15,23](Total) 0.106 0.158 0.298 iso= 0.187 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7598 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9396 0.3913 -1.3283 1.0632 -0.5994 -1.2582 -0.5718 -0.3049 0.0389 Paramagnetic contribution to J (Hz): 0.9777 -0.3170 1.2517 -1.0002 0.5667 1.2190 0.4897 0.2477 -0.0429 Fermi-contact contribution to J (Hz): 0.0531 0.0000 0.0000 0.0000 0.0531 0.0000 0.0000 0.0000 0.0531 Spin-dipolar contribution to J (Hz): 0.0093 -0.0120 0.0015 0.0125 0.0137 -0.0046 -0.0096 -0.0022 0.0037 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0891 -0.0177 -0.0152 -0.0177 0.0214 -0.0320 -0.0152 -0.0320 0.0677 Total spin-spin coupling tensor J (Hz): 0.0114 0.0446 -0.0902 0.0578 0.0555 -0.0758 -0.1069 -0.0914 0.1205 Diagonalized JT*J matrix: J[15,25](DSO) -1.222 -1.501 1.223 iso= -0.500 J[15,25](PSO) 1.151 1.451 -1.100 iso= 0.501 J[15,25](FC) 0.053 0.053 0.053 iso= 0.053 J[15,25](SD) 0.010 0.003 0.013 iso= 0.009 J[15,25](SD/FC) 0.010 -0.052 0.042 iso= -0.000 --------------- --------------- --------------- --------------- J[15,25](Total) 0.001 -0.045 0.232 iso= 0.062 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4573 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1257 1.2356 -2.3623 0.8141 1.7837 -6.2182 0.1569 0.5535 -1.7494 Paramagnetic contribution to J (Hz): 0.7309 -0.9724 2.1456 -0.5168 -1.3760 5.6745 -0.5796 -1.6363 0.9784 Fermi-contact contribution to J (Hz): 10.6197 0.0000 0.0000 0.0000 10.6197 0.0000 0.0000 0.0000 10.6197 Spin-dipolar contribution to J (Hz): -0.1363 0.1192 -0.1698 0.0602 0.0793 -0.4871 0.1353 0.3462 0.0099 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1100 -0.1050 0.0831 -0.1050 -0.2114 0.2512 0.0831 0.2512 0.1014 Total spin-spin coupling tensor J (Hz): 10.1987 0.2772 -0.3033 0.2525 10.8953 -0.7796 -0.2042 -0.4853 9.9599 Diagonalized JT*J matrix: J[16,17](DSO) -3.422 -1.437 3.767 iso= -0.364 J[16,17](PSO) 2.203 0.958 -2.827 iso= 0.111 J[16,17](FC) 10.620 10.620 10.620 iso= 10.620 J[16,17](SD) -0.027 -0.169 0.149 iso= -0.016 J[16,17](SD/FC) 0.245 0.140 -0.385 iso= 0.000 --------------- --------------- --------------- --------------- J[16,17](Total) 9.618 10.112 11.324 iso= 10.351 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1086 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.1510 -0.0723 -0.7667 -0.1344 -4.8642 -3.0721 -0.4137 -2.1310 1.2159 Paramagnetic contribution to J (Hz): 4.8510 0.1177 0.5605 0.1707 4.7501 2.5549 0.2482 1.7626 -1.8654 Fermi-contact contribution to J (Hz): 17.9170 0.0000 0.0000 0.0000 17.9170 0.0000 0.0000 0.0000 17.9170 Spin-dipolar contribution to J (Hz): 0.0195 0.1674 0.0441 0.1700 0.4026 0.0604 0.0307 0.0386 0.2481 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2375 -0.5711 0.1437 -0.5711 -1.1540 0.3087 0.1437 0.3087 0.9165 Total spin-spin coupling tensor J (Hz): 17.8741 -0.3583 -0.0185 -0.3647 17.0515 -0.1480 0.0088 -0.0211 18.4321 Diagonalized JT*J matrix: J[16,18](DSO) -5.222 -5.068 1.491 iso= -2.933 J[16,18](PSO) 5.061 4.766 -2.091 iso= 2.579 J[16,18](FC) 17.917 17.917 17.917 iso= 17.917 J[16,18](SD) 0.472 -0.045 0.244 iso= 0.223 J[16,18](SD/FC) -1.317 0.440 0.877 iso= 0.000 --------------- --------------- --------------- --------------- J[16,18](Total) 16.911 18.009 18.438 iso= 17.786 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2970 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0038 -2.0467 -3.1793 0.0375 -1.6180 2.0075 -0.4926 1.5241 0.8910 Paramagnetic contribution to J (Hz): 0.8923 1.8889 3.0256 -0.2067 1.6420 -1.7667 0.3523 -1.3193 -0.8459 Fermi-contact contribution to J (Hz): -0.1569 0.0000 0.0000 0.0000 -0.1569 0.0000 0.0000 0.0000 -0.1569 Spin-dipolar contribution to J (Hz): -0.0193 -0.0174 -0.0133 -0.0060 -0.0176 0.0209 0.0262 -0.0314 0.0128 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0355 0.1271 -0.0480 0.1271 -0.1930 -0.1087 -0.0480 -0.1087 0.1575 Total spin-spin coupling tensor J (Hz): -0.2523 -0.0482 -0.2151 -0.0481 -0.3436 0.1530 -0.1621 0.0647 0.0584 Diagonalized JT*J matrix: J[16,19](DSO) 2.892 -2.100 -2.523 iso= -0.577 J[16,19](PSO) -2.578 1.898 2.369 iso= 0.563 J[16,19](FC) -0.157 -0.157 -0.157 iso= -0.157 J[16,19](SD) -0.004 -0.015 -0.005 iso= -0.008 J[16,19](SD/FC) -0.010 0.038 -0.029 iso= -0.000 --------------- --------------- --------------- --------------- J[16,19](Total) 0.143 -0.336 -0.345 iso= -0.179 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9474 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.9675 0.2718 -0.0454 0.1603 -0.6894 3.1670 -0.0786 1.8188 -0.7871 Paramagnetic contribution to J (Hz): 2.8359 -0.2788 0.0306 -0.1729 0.8199 -2.9830 0.0508 -1.6346 0.7886 Fermi-contact contribution to J (Hz): -0.2801 0.0000 0.0000 0.0000 -0.2801 0.0000 0.0000 0.0000 -0.2801 Spin-dipolar contribution to J (Hz): 0.0098 0.0346 0.0219 -0.0141 0.0002 0.0038 -0.0077 -0.0277 0.0015 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2045 0.0694 0.0203 0.0694 -0.2084 -0.1314 0.0203 -0.1314 0.0039 Total spin-spin coupling tensor J (Hz): -0.1973 0.0969 0.0274 0.0427 -0.3579 0.0563 -0.0151 0.0251 -0.2732 Diagonalized JT*J matrix: J[16,20](DSO) -2.332 0.210 -2.321 iso= -1.481 J[16,20](PSO) 2.237 -0.117 2.324 iso= 1.481 J[16,20](FC) -0.280 -0.280 -0.280 iso= -0.280 J[16,20](SD) 0.016 -0.007 0.003 iso= 0.004 J[16,20](SD/FC) 0.192 -0.071 -0.121 iso= 0.000 --------------- --------------- --------------- --------------- J[16,20](Total) -0.168 -0.266 -0.395 iso= -0.276 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4862 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.3036 -2.1246 -1.5262 0.0011 2.2223 1.9570 0.5664 -1.9976 1.3190 Paramagnetic contribution to J (Hz): -3.3927 1.6288 1.6111 -0.4766 -1.7796 -2.0764 -0.4804 1.8553 -1.6735 Fermi-contact contribution to J (Hz): 0.1127 0.0000 0.0000 0.0000 0.1127 0.0000 0.0000 0.0000 0.1127 Spin-dipolar contribution to J (Hz): 0.0124 0.0006 0.0301 -0.0911 -0.0209 -0.0955 -0.0402 0.1036 -0.0515 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2357 -0.5150 -0.0128 -0.5150 0.1276 -0.0079 -0.0128 -0.0079 -0.3632 Total spin-spin coupling tensor J (Hz): 0.2716 -1.0101 0.1022 -1.0816 0.6620 -0.2228 0.0330 -0.0466 -0.6566 Diagonalized JT*J matrix: J[16,21](DSO) 2.046 1.207 3.592 iso= 2.282 J[16,21](PSO) -2.394 -1.569 -2.883 iso= -2.282 J[16,21](FC) 0.113 0.113 0.113 iso= 0.113 J[16,21](SD) -0.044 -0.050 0.034 iso= -0.020 J[16,21](SD/FC) -0.304 -0.353 0.657 iso= -0.000 --------------- --------------- --------------- --------------- J[16,21](Total) -0.583 -0.653 1.513 iso= 0.092 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5293 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3559 -0.3361 -0.1891 -0.0625 0.8683 0.9322 0.1259 -1.5498 -0.7101 Paramagnetic contribution to J (Hz): 0.2992 0.2999 0.2138 0.0408 -0.7484 -0.9917 -0.1157 1.5020 0.6611 Fermi-contact contribution to J (Hz): 0.0208 0.0000 0.0000 0.0000 0.0208 0.0000 0.0000 0.0000 0.0208 Spin-dipolar contribution to J (Hz): 0.0047 0.0240 0.0025 -0.0161 -0.0281 -0.0022 -0.0075 -0.0026 -0.0140 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0070 -0.0083 0.0029 -0.0083 0.0254 -0.0130 0.0029 -0.0130 -0.0184 Total spin-spin coupling tensor J (Hz): -0.0382 -0.0205 0.0301 -0.0462 0.1380 -0.0747 0.0055 -0.0633 -0.0606 Diagonalized JT*J matrix: J[16,22](DSO) -0.371 -0.684 0.858 iso= -0.066 J[16,22](PSO) 0.312 0.620 -0.721 iso= 0.071 J[16,22](FC) 0.021 0.021 0.021 iso= 0.021 J[16,22](SD) 0.004 -0.017 -0.025 iso= -0.012 J[16,22](SD/FC) -0.009 -0.021 0.030 iso= 0.000 --------------- --------------- --------------- --------------- J[16,22](Total) -0.043 -0.081 0.163 iso= 0.013 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7971 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3163 0.5567 -0.0225 0.0621 0.7225 1.3960 -0.0894 0.4523 -1.2783 Paramagnetic contribution to J (Hz): 1.2586 -0.5546 0.0251 -0.0585 -0.6083 -1.3836 0.0963 -0.4236 1.2312 Fermi-contact contribution to J (Hz): 0.0869 0.0000 0.0000 0.0000 0.0869 0.0000 0.0000 0.0000 0.0869 Spin-dipolar contribution to J (Hz): -0.0103 0.0007 -0.0208 0.0057 0.0009 0.0315 -0.0017 -0.0138 0.0190 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0026 0.0477 -0.0109 0.0477 -0.0260 0.0718 -0.0109 0.0718 0.0234 Total spin-spin coupling tensor J (Hz): 0.0215 0.0505 -0.0292 0.0570 0.1759 0.1157 -0.0057 0.0866 0.0821 Diagonalized JT*J matrix: J[16,23](DSO) -1.439 -1.380 0.947 iso= -0.624 J[16,23](PSO) 1.407 1.342 -0.868 iso= 0.627 J[16,23](FC) 0.087 0.087 0.087 iso= 0.087 J[16,23](SD) -0.016 0.013 0.012 iso= 0.003 J[16,23](SD/FC) -0.058 -0.009 0.067 iso= 0.000 --------------- --------------- --------------- --------------- J[16,23](Total) -0.019 0.053 0.245 iso= 0.093 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9483 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0511 0.4057 1.0030 1.0633 0.4349 0.8102 -0.3943 -0.2213 -0.3365 Paramagnetic contribution to J (Hz): -0.0037 -0.3290 -1.0057 -0.9919 -0.4325 -0.8122 0.4047 0.2335 0.2800 Fermi-contact contribution to J (Hz): -0.0026 0.0000 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0000 -0.0026 Spin-dipolar contribution to J (Hz): 0.0063 -0.0057 0.0039 0.0116 0.0059 -0.0070 0.0012 -0.0065 0.0056 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0045 0.0193 0.0230 0.0193 0.0172 0.0174 0.0230 0.0174 -0.0127 Total spin-spin coupling tensor J (Hz): 0.0466 0.0904 0.0242 0.1023 0.0228 0.0084 0.0345 0.0232 -0.0663 Diagonalized JT*J matrix: J[16,25](DSO) -0.431 -0.321 0.902 iso= 0.050 J[16,25](PSO) 0.376 0.267 -0.800 iso= -0.052 J[16,25](FC) -0.003 -0.003 -0.003 iso= -0.003 J[16,25](SD) 0.009 -0.001 0.009 iso= 0.006 J[16,25](SD/FC) -0.010 -0.013 0.023 iso= -0.000 --------------- --------------- --------------- --------------- J[16,25](Total) -0.058 -0.070 0.131 iso= 0.001 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8797 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.3356 0.5435 1.0261 -0.0384 -6.8120 1.0051 4.3135 9.8427 3.3661 Paramagnetic contribution to J (Hz): 5.3556 0.0582 -0.6879 0.5633 6.9308 -0.6773 -3.5243 -8.3136 -1.3050 Fermi-contact contribution to J (Hz): 3.1701 0.0000 0.0000 0.0000 3.1701 0.0000 0.0000 0.0000 3.1701 Spin-dipolar contribution to J (Hz): -0.0714 0.3396 -0.3426 0.2093 0.5861 -1.0653 0.3579 0.8478 0.5252 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.8738 -1.8084 -0.1712 -1.8084 -1.4325 0.4375 -0.1712 0.4375 -1.4413 Total spin-spin coupling tensor J (Hz): 4.9924 -0.8670 -0.1757 -1.0743 2.4425 -0.3000 0.9758 2.8144 4.3150 Diagonalized JT*J matrix: J[17,18](DSO) -8.545 -5.390 4.153 iso= -3.261 J[17,18](PSO) 8.530 4.527 -2.076 iso= 3.660 J[17,18](FC) 3.170 3.170 3.170 iso= 3.170 J[17,18](SD) 0.721 -0.108 0.427 iso= 0.347 J[17,18](SD/FC) -2.187 3.060 -0.873 iso= 0.000 --------------- --------------- --------------- --------------- J[17,18](Total) 1.689 5.259 4.801 iso= 3.917 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2779 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3899 -1.8753 -0.4470 0.5433 0.5183 0.7796 0.1542 1.1504 -0.8228 Paramagnetic contribution to J (Hz): 1.3056 1.8260 0.4438 -0.5630 -0.3864 -0.7171 -0.1299 -1.1096 0.7452 Fermi-contact contribution to J (Hz): 0.2176 0.0000 0.0000 0.0000 0.2176 0.0000 0.0000 0.0000 0.2176 Spin-dipolar contribution to J (Hz): -0.0040 0.0011 -0.0130 -0.0343 0.0214 -0.0123 -0.0042 -0.0496 0.0297 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0211 0.0193 -0.0254 0.0193 -0.0695 0.0756 -0.0254 0.0756 0.0484 Total spin-spin coupling tensor J (Hz): 0.1505 -0.0289 -0.0416 -0.0346 0.3014 0.1259 -0.0054 0.0669 0.2181 Diagonalized JT*J matrix: J[17,19](DSO) -1.491 -1.301 1.098 iso= -0.565 J[17,19](PSO) 1.408 1.247 -0.990 iso= 0.555 J[17,19](FC) 0.218 0.218 0.218 iso= 0.218 J[17,19](SD) -0.009 0.056 0.001 iso= 0.016 J[17,19](SD/FC) 0.018 -0.063 0.045 iso= 0.000 --------------- --------------- --------------- --------------- J[17,19](Total) 0.143 0.156 0.371 iso= 0.223 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4582 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.4516 -1.1105 -0.0268 0.4520 0.6962 0.4980 -0.2716 -1.5392 -0.3584 Paramagnetic contribution to J (Hz): 0.3800 1.0926 0.0331 -0.4878 -0.5712 -0.5549 0.2733 1.4822 0.3232 Fermi-contact contribution to J (Hz): 0.0172 0.0000 0.0000 0.0000 0.0172 0.0000 0.0000 0.0000 0.0172 Spin-dipolar contribution to J (Hz): -0.0002 -0.0086 0.0052 0.0139 -0.0218 -0.0057 -0.0294 0.0165 -0.0129 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0156 -0.0091 -0.0023 -0.0091 0.0314 -0.0153 -0.0023 -0.0153 -0.0157 Total spin-spin coupling tensor J (Hz): -0.0702 -0.0356 0.0092 -0.0309 0.1518 -0.0780 -0.0300 -0.0559 -0.0466 Diagonalized JT*J matrix: J[17,21](DSO) -0.300 -0.751 0.937 iso= -0.038 J[17,21](PSO) 0.246 0.679 -0.793 iso= 0.044 J[17,21](FC) 0.017 0.017 0.017 iso= 0.017 J[17,21](SD) 0.002 -0.012 -0.025 iso= -0.012 J[17,21](SD/FC) -0.014 -0.022 0.036 iso= 0.000 --------------- --------------- --------------- --------------- J[17,21](Total) -0.048 -0.089 0.172 iso= 0.012 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5628 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.1873 -2.1627 1.2182 0.0183 1.0865 -1.7371 -0.0146 0.8232 -0.1975 Paramagnetic contribution to J (Hz): -0.3062 2.0387 -1.1890 -0.1313 -0.8608 1.6630 0.0738 -0.8902 0.0677 Fermi-contact contribution to J (Hz): 0.1178 0.0000 0.0000 0.0000 0.1178 0.0000 0.0000 0.0000 0.1178 Spin-dipolar contribution to J (Hz): 0.0135 0.0026 -0.0131 0.0014 0.0465 -0.0176 -0.0436 0.0187 -0.0027 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0365 -0.1186 0.0184 -0.1186 -0.0078 -0.0485 0.0184 -0.0485 -0.0287 Total spin-spin coupling tensor J (Hz): 0.0489 -0.2400 0.0345 -0.2301 0.3821 -0.1402 0.0339 -0.0968 -0.0434 Diagonalized JT*J matrix: J[18,19](DSO) -0.702 -0.191 1.969 iso= 0.359 J[18,19](PSO) 0.532 0.070 -1.702 iso= -0.366 J[18,19](FC) 0.118 0.118 0.118 iso= 0.118 J[18,19](SD) 0.035 -0.007 0.029 iso= 0.019 J[18,19](SD/FC) -0.030 -0.083 0.113 iso= 0.000 --------------- --------------- --------------- --------------- J[18,19](Total) -0.047 -0.094 0.528 iso= 0.129 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5401 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3345 0.1432 -0.0269 0.3017 1.0000 -1.5442 0.0772 1.0129 -1.5600 Paramagnetic contribution to J (Hz): 1.2596 -0.1294 0.0284 -0.2915 -0.8482 1.5264 -0.0693 -1.0609 1.4837 Fermi-contact contribution to J (Hz): -0.1570 0.0000 0.0000 0.0000 -0.1570 0.0000 0.0000 0.0000 -0.1570 Spin-dipolar contribution to J (Hz): -0.0102 -0.0007 -0.0062 -0.0009 -0.0189 -0.0328 0.0189 0.0294 -0.0023 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0285 0.0353 0.0228 0.0353 0.0474 0.0485 0.0228 0.0485 -0.0758 Total spin-spin coupling tensor J (Hz): -0.2137 0.0483 0.0181 0.0447 0.0232 -0.0022 0.0496 0.0299 -0.3115 Diagonalized JT*J matrix: J[18,20](DSO) 0.886 -1.271 -1.509 iso= -0.632 J[18,20](PSO) -0.750 1.211 1.434 iso= 0.632 J[18,20](FC) -0.157 -0.157 -0.157 iso= -0.157 J[18,20](SD) -0.019 -0.006 -0.007 iso= -0.010 J[18,20](SD/FC) 0.072 0.010 -0.082 iso= 0.000 --------------- --------------- --------------- --------------- J[18,20](Total) 0.032 -0.213 -0.321 iso= -0.167 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7457 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1577 -0.9119 0.8113 0.1150 -0.9038 -0.9670 -0.0206 -1.2828 0.2784 Paramagnetic contribution to J (Hz): 1.1014 0.8869 -0.7889 -0.1442 0.9422 0.8806 0.0464 1.2096 -0.2495 Fermi-contact contribution to J (Hz): 0.0777 0.0000 0.0000 0.0000 0.0777 0.0000 0.0000 0.0000 0.0777 Spin-dipolar contribution to J (Hz): 0.0115 -0.0058 0.0138 0.0285 -0.0037 0.0125 0.0199 -0.0210 0.0045 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0155 0.0233 0.0200 0.0233 -0.0943 -0.0126 0.0200 -0.0126 0.0788 Total spin-spin coupling tensor J (Hz): 0.0485 -0.0075 0.0562 0.0227 0.0181 -0.0864 0.0657 -0.1069 0.1899 Diagonalized JT*J matrix: J[18,21](DSO) -1.599 -1.246 1.062 iso= -0.594 J[18,21](PSO) 1.571 1.185 -0.962 iso= 0.598 J[18,21](FC) 0.078 0.078 0.078 iso= 0.078 J[18,21](SD) 0.002 -0.001 0.012 iso= 0.004 J[18,21](SD/FC) -0.062 0.006 0.056 iso= -0.000 --------------- --------------- --------------- --------------- J[18,21](Total) -0.011 0.021 0.246 iso= 0.085 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7878 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.6730 4.1547 -1.6300 10.4191 0.1007 -2.6702 5.4103 2.8411 -6.9422 Paramagnetic contribution to J (Hz): -0.6314 -2.5134 1.3674 -8.3382 0.4445 2.9500 -5.1760 -2.1523 6.1746 Fermi-contact contribution to J (Hz): -12.7292 0.0000 0.0000 0.0000 -12.7292 0.0000 0.0000 0.0000 -12.7292 Spin-dipolar contribution to J (Hz): 0.4211 -0.0078 -0.6724 0.5149 0.2656 0.1707 -0.0374 0.6461 0.4911 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0771 -1.4868 2.2188 -1.4868 0.8340 -2.4468 2.2188 -2.4468 -0.7566 Total spin-spin coupling tensor J (Hz): -11.3437 0.1466 1.2838 1.1090 -11.0845 -1.9963 2.4156 -1.1119 -13.7623 Diagonalized JT*J matrix: J[19,20](DSO) -5.328 8.123 -7.964 iso= -1.723 J[19,20](PSO) 4.043 -5.484 7.429 iso= 1.996 J[19,20](FC) -12.729 -12.729 -12.729 iso= -12.729 J[19,20](SD) -0.282 0.593 0.866 iso= 0.393 J[19,20](SD/FC) 4.086 -1.083 -3.003 iso= 0.000 --------------- --------------- --------------- --------------- J[19,20](Total) -10.211 -10.579 -15.401 iso= -12.063 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5409 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5730 -0.4609 1.9726 -0.3832 -2.2921 1.9931 -3.8051 -1.3882 4.1665 Paramagnetic contribution to J (Hz): 2.1605 0.4293 -2.0256 0.4300 1.9152 -2.0833 3.7520 1.3221 -3.3114 Fermi-contact contribution to J (Hz): 4.3104 0.0000 0.0000 0.0000 4.3104 0.0000 0.0000 0.0000 4.3104 Spin-dipolar contribution to J (Hz): 0.1053 0.1425 0.0692 0.0185 0.0626 0.0485 -0.0466 -0.1196 0.1964 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0605 -0.1556 -0.0715 -0.1556 -0.0647 0.6839 -0.0715 0.6839 0.1252 Total spin-spin coupling tensor J (Hz): 3.9427 -0.0447 -0.0554 -0.0902 3.9314 0.6422 -0.1713 0.4982 5.4870 Diagonalized JT*J matrix: J[19,21](DSO) -1.958 -2.602 3.862 iso= -0.233 J[19,21](PSO) 1.734 2.196 -3.166 iso= 0.255 J[19,21](FC) 4.310 4.310 4.310 iso= 4.310 J[19,21](SD) 0.115 0.092 0.157 iso= 0.121 J[19,21](SD/FC) -0.461 -0.059 0.519 iso= -0.000 --------------- --------------- --------------- --------------- J[19,21](Total) 3.741 3.938 5.683 iso= 4.454 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1741 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6110 -0.0721 0.1244 1.2425 -1.7556 -1.4669 -1.7663 -1.5135 -0.1016 Paramagnetic contribution to J (Hz): 2.5060 0.0996 -0.1383 -1.2072 1.7669 1.3522 1.7258 1.3602 0.1747 Fermi-contact contribution to J (Hz): -1.5603 0.0000 0.0000 0.0000 -1.5603 0.0000 0.0000 0.0000 -1.5603 Spin-dipolar contribution to J (Hz): -0.0209 -0.0025 -0.0050 0.0104 0.0266 0.0007 0.0074 0.0176 0.0462 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0257 0.3009 -0.0020 0.3009 0.4902 0.3136 -0.0020 0.3136 -0.5158 Total spin-spin coupling tensor J (Hz): -1.6606 0.3260 -0.0208 0.3467 -1.0323 0.1995 -0.0350 0.1779 -1.9568 Diagonalized JT*J matrix: J[19,22](DSO) -1.920 -2.191 -0.358 iso= -1.489 J[19,22](PSO) 1.899 2.097 0.451 iso= 1.483 J[19,22](FC) -1.560 -1.560 -1.560 iso= -1.560 J[19,22](SD) 0.026 -0.006 0.033 iso= 0.017 J[19,22](SD/FC) 0.693 -0.101 -0.592 iso= 0.000 --------------- --------------- --------------- --------------- J[19,22](Total) -0.862 -1.762 -2.026 iso= -1.550 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5993 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1810 1.0290 -1.0805 2.7567 -0.1529 -2.4413 -0.7545 0.0875 -1.9920 Paramagnetic contribution to J (Hz): 1.0830 -0.8738 1.0282 -2.6053 0.2943 2.2917 0.6526 -0.2850 1.8923 Fermi-contact contribution to J (Hz): -2.2920 0.0000 0.0000 0.0000 -2.2920 0.0000 0.0000 0.0000 -2.2920 Spin-dipolar contribution to J (Hz): -0.0055 -0.0537 -0.0036 0.0076 -0.0260 -0.0182 -0.0037 0.0673 -0.0492 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1548 -0.0166 -0.1021 -0.0166 -0.1755 -0.4958 -0.1021 -0.4958 0.0207 Total spin-spin coupling tensor J (Hz): -2.2407 0.0848 -0.1580 0.1424 -2.3521 -0.6635 -0.2078 -0.6259 -2.4201 Diagonalized JT*J matrix: J[19,23](DSO) 1.241 -2.337 -2.229 iso= -1.109 J[19,23](PSO) -0.973 2.168 2.074 iso= 1.090 J[19,23](FC) -2.292 -2.292 -2.292 iso= -2.292 J[19,23](SD) -0.064 0.000 -0.017 iso= -0.027 J[19,23](SD/FC) 0.423 0.149 -0.572 iso= 0.000 --------------- --------------- --------------- --------------- J[19,23](Total) -1.665 -2.312 -3.036 iso= -2.338 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1179 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.6862 1.6331 2.7196 1.0363 -4.0474 2.7164 1.7271 3.1953 0.0157 Paramagnetic contribution to J (Hz): 3.4983 -1.6019 -2.4449 -0.9589 3.7242 -2.4847 -1.5153 -3.1013 0.3048 Fermi-contact contribution to J (Hz): 12.7415 0.0000 0.0000 0.0000 12.7415 0.0000 0.0000 0.0000 12.7415 Spin-dipolar contribution to J (Hz): 0.0154 -0.0405 -0.0456 -0.0232 -0.0177 0.0038 -0.0412 -0.0020 -0.1212 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3752 0.1199 -0.2238 0.1199 0.3236 0.3296 -0.2238 0.3296 -0.6989 Total spin-spin coupling tensor J (Hz): 12.9442 0.1107 0.0053 0.1742 12.7242 0.5650 -0.0532 0.4215 12.2419 Diagonalized JT*J matrix: J[20,21](DSO) -3.640 -4.582 0.504 iso= -2.573 J[20,21](PSO) 3.656 4.305 -0.433 iso= 2.509 J[20,21](FC) 12.741 12.741 12.741 iso= 12.741 J[20,21](SD) -0.094 0.040 -0.069 iso= -0.041 J[20,21](SD/FC) -0.738 0.374 0.364 iso= -0.000 --------------- --------------- --------------- --------------- J[20,21](Total) 11.925 12.878 13.107 iso= 12.637 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7496 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5823 0.0262 0.6113 -0.3653 -3.1523 -1.7767 0.7736 0.3492 1.2135 Paramagnetic contribution to J (Hz): 2.4214 -0.0578 -0.6200 0.3140 3.0237 1.5616 -0.7777 -0.5043 -1.1408 Fermi-contact contribution to J (Hz): -0.1162 0.0000 0.0000 0.0000 -0.1162 0.0000 0.0000 0.0000 -0.1162 Spin-dipolar contribution to J (Hz): 0.0050 -0.0170 0.0212 0.0220 0.0239 0.0611 -0.0285 -0.0596 -0.0072 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2928 -0.0762 -0.1035 -0.0762 0.0140 0.1062 -0.1035 0.1062 -0.3071 Total spin-spin coupling tensor J (Hz): 0.0207 -0.1248 -0.0909 -0.1055 -0.2068 -0.0478 -0.1360 -0.1084 -0.3577 Diagonalized JT*J matrix: J[20,22](DSO) -2.721 -1.342 -0.458 iso= -1.507 J[20,22](PSO) 2.576 1.432 0.297 iso= 1.435 J[20,22](FC) -0.116 -0.116 -0.116 iso= -0.116 J[20,22](SD) 0.006 0.015 0.001 iso= 0.007 J[20,22](SD/FC) 0.336 -0.173 -0.163 iso= -0.000 --------------- --------------- --------------- --------------- J[20,22](Total) 0.081 -0.185 -0.440 iso= -0.181 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4586 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.3639 0.4262 -1.6265 -0.6337 1.3142 -4.5315 0.2266 1.0839 2.2872 Paramagnetic contribution to J (Hz): -1.7767 -0.4338 1.5285 0.6578 -1.2332 3.8643 -0.3544 -1.7511 -2.0752 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): 0.0158 0.0278 0.0420 0.0653 0.1132 0.0447 0.0004 -0.0950 0.1160 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1940 -0.0598 -0.2072 -0.0598 0.0242 -0.5721 -0.2072 -0.5721 0.1695 Total spin-spin coupling tensor J (Hz): -1.0129 -0.0396 -0.2632 0.0297 -0.2036 -1.1945 -0.3346 -1.3343 0.0755 Diagonalized JT*J matrix: J[20,23](DSO) 1.428 3.353 0.184 iso= 1.655 J[20,23](PSO) -1.806 -2.688 -0.591 iso= -1.695 J[20,23](FC) -0.422 -0.422 -0.422 iso= -0.422 J[20,23](SD) -0.009 0.133 0.121 iso= 0.082 J[20,23](SD/FC) -0.119 0.551 -0.432 iso= -0.000 --------------- --------------- --------------- --------------- J[20,23](Total) -0.928 0.927 -1.139 iso= -0.380 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6627 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3469 -0.9528 -0.8981 0.8251 -0.0614 -0.3449 -0.4407 0.5197 0.8255 Paramagnetic contribution to J (Hz): -0.2649 0.9522 0.8245 -0.8364 -0.0149 0.3528 0.3723 -0.5207 -0.8497 Fermi-contact contribution to J (Hz): -0.0061 0.0000 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0000 -0.0061 Spin-dipolar contribution to J (Hz): 0.0052 0.0047 -0.0033 -0.0054 0.0011 0.0011 -0.0038 0.0006 0.0031 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0126 -0.0154 -0.0527 -0.0154 -0.0291 0.0061 -0.0527 0.0061 0.0164 Total spin-spin coupling tensor J (Hz): 0.0937 -0.0113 -0.1296 -0.0321 -0.1104 0.0151 -0.1249 0.0057 -0.0107 Diagonalized JT*J matrix: J[20,25](DSO) 0.004 -0.001 1.108 iso= 0.370 J[20,25](PSO) -0.060 -0.073 -0.996 iso= -0.376 J[20,25](FC) -0.006 -0.006 -0.006 iso= -0.006 J[20,25](SD) 0.000 0.001 0.008 iso= 0.003 J[20,25](SD/FC) -0.033 -0.028 0.060 iso= 0.000 --------------- --------------- --------------- --------------- J[20,25](Total) -0.094 -0.107 0.174 iso= -0.009 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4515 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4864 0.0441 0.0676 2.3439 2.7484 1.3751 -2.5213 -4.9487 -2.5850 Paramagnetic contribution to J (Hz): 0.9837 0.3071 -0.5447 -2.1557 -2.0798 -2.1799 2.2453 4.6465 1.6517 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): -0.1246 -0.0325 0.1786 0.2228 0.1061 0.3284 -0.1348 -0.4683 -0.0152 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1032 -0.1215 0.0606 -0.1215 -0.2958 0.1631 0.0606 0.1631 0.1922 Total spin-spin coupling tensor J (Hz): 10.1384 0.1972 -0.2379 0.2894 11.1416 -0.3133 -0.3502 -0.6073 9.9063 Diagonalized JT*J matrix: J[21,22](DSO) -3.523 -1.526 3.726 iso= -0.441 J[21,22](PSO) 2.300 1.043 -2.788 iso= 0.185 J[21,22](FC) 10.663 10.663 10.663 iso= 10.663 J[21,22](SD) -0.022 -0.172 0.160 iso= -0.011 J[21,22](SD/FC) 0.239 0.142 -0.381 iso= -0.000 --------------- --------------- --------------- --------------- J[21,22](Total) 9.656 10.150 11.380 iso= 10.395 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1061 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.7054 2.5487 1.1032 3.0512 -0.5739 2.8662 0.8785 2.1096 -4.7396 Paramagnetic contribution to J (Hz): 3.3535 -2.4858 -1.3330 -2.9356 0.6720 -3.0063 -1.1570 -2.3892 3.9432 Fermi-contact contribution to J (Hz): 17.9146 0.0000 0.0000 0.0000 17.9146 0.0000 0.0000 0.0000 17.9146 Spin-dipolar contribution to J (Hz): 0.0142 0.0820 0.0768 0.0716 0.2759 -0.1549 0.0941 -0.1254 0.3859 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5108 -0.0633 0.3041 -0.0633 -0.5996 1.0823 0.3041 1.0823 0.0885 Total spin-spin coupling tensor J (Hz): 18.0877 0.0815 0.1511 0.1240 17.6889 0.7872 0.1197 0.6773 17.5926 Diagonalized JT*J matrix: J[21,23](DSO) -5.220 -5.145 1.346 iso= -3.006 J[21,23](PSO) 5.062 4.843 -1.936 iso= 2.656 J[21,23](FC) 17.915 17.915 17.915 iso= 17.915 J[21,23](SD) 0.474 -0.043 0.245 iso= 0.225 J[21,23](SD/FC) -1.324 0.441 0.883 iso= -0.000 --------------- --------------- --------------- --------------- J[21,23](Total) 16.906 18.011 18.452 iso= 17.790 ----------------------------------------------------------- NUCLEUS A = H 22 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8798 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.7818 -0.7223 6.2894 2.1391 -8.1846 7.8193 3.0515 -0.5490 3.1236 Paramagnetic contribution to J (Hz): 4.2120 1.1196 -4.8139 -1.3546 8.0486 -6.7854 -2.0316 0.4384 -1.2142 Fermi-contact contribution to J (Hz): 3.3002 0.0000 0.0000 0.0000 3.3002 0.0000 0.0000 0.0000 3.3002 Spin-dipolar contribution to J (Hz): -0.0201 -0.0491 0.5138 0.5657 0.6107 0.7581 -0.2065 -1.0546 0.4511 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.4694 -1.7073 -1.2185 -1.7073 -1.4843 0.8268 -1.2185 0.8268 -0.9850 Total spin-spin coupling tensor J (Hz): 5.1796 -1.3592 0.7708 -0.3571 2.2907 2.6188 -0.4050 -0.3384 4.6757 Diagonalized JT*J matrix: J[22,23](DSO) -8.558 -6.449 5.165 iso= -3.281 J[22,23](PSO) 8.540 5.288 -2.782 iso= 3.682 J[22,23](FC) 3.300 3.300 3.300 iso= 3.300 J[22,23](SD) 0.723 -0.162 0.481 iso= 0.347 J[22,23](SD/FC) -2.201 3.468 -1.267 iso= 0.000 --------------- --------------- --------------- --------------- J[22,23](Total) 1.804 5.445 4.897 iso= 4.049 ----------------------------------------------------------- NUCLEUS A = H 23 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4152 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6298 -1.0494 -0.3431 0.6580 0.7927 0.2138 -0.2713 0.2869 1.0052 Paramagnetic contribution to J (Hz): -0.5350 0.9658 0.3393 -0.7338 -0.8301 -0.2039 0.2614 -0.2783 -1.0680 Fermi-contact contribution to J (Hz): 0.0027 0.0000 0.0000 0.0000 0.0027 0.0000 0.0000 0.0000 0.0027 Spin-dipolar contribution to J (Hz): 0.0041 0.0025 -0.0013 -0.0130 0.0031 0.0007 0.0056 0.0043 -0.0016 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0416 -0.0563 -0.0342 -0.0563 -0.0039 0.0141 -0.0342 0.0141 -0.0377 Total spin-spin coupling tensor J (Hz): 0.1431 -0.1374 -0.0393 -0.1452 -0.0355 0.0248 -0.0385 0.0271 -0.0993 Diagonalized JT*J matrix: J[23,25](DSO) 0.890 0.604 0.933 iso= 0.809 J[23,25](PSO) -0.950 -0.681 -0.802 iso= -0.811 J[23,25](FC) 0.003 0.003 0.003 iso= 0.003 J[23,25](SD) 0.001 -0.003 0.008 iso= 0.002 J[23,25](SD/FC) -0.048 -0.037 0.086 iso= -0.000 --------------- --------------- --------------- --------------- J[23,25](Total) -0.104 -0.115 0.227 iso= 0.003 ----------------------------------------------------------- NUCLEUS A = H 24 NUCLEUS B = H 25 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8747 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 4.3306 -0.5971 -2.0176 -9.0306 -6.9296 2.1172 1.9574 0.3336 -7.0553 Paramagnetic contribution to J (Hz): -2.0648 0.1810 1.4735 7.4873 6.9207 -2.3684 -1.9699 -0.8233 6.0552 Fermi-contact contribution to J (Hz): 2.5624 0.0000 0.0000 0.0000 2.5624 0.0000 0.0000 0.0000 2.5624 Spin-dipolar contribution to J (Hz): 0.4825 0.9009 -0.5631 -0.8957 0.5496 -0.1542 0.2808 -0.5333 0.0129 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.2374 0.1168 0.9618 0.1168 -1.1122 2.1829 0.9618 2.1829 2.3496 Total spin-spin coupling tensor J (Hz): 4.0733 0.6015 -0.1453 -2.3222 1.9910 1.7775 1.2301 1.1598 3.9249 Diagonalized JT*J matrix: J[24,25](DSO) -8.180 -6.487 5.013 iso= -3.218 J[24,25](PSO) 8.227 5.253 -2.569 iso= 3.637 J[24,25](FC) 2.562 2.562 2.562 iso= 2.562 J[24,25](SD) 0.721 -0.179 0.503 iso= 0.348 J[24,25](SD/FC) -2.187 3.580 -1.393 iso= -0.000 --------------- --------------- --------------- --------------- J[24,25](Total) 1.144 4.729 4.116 iso= 3.330 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 10 H 11 H 12 H 13 H 14 H 15 H 10 H 0.000 4.042 3.854 -0.662 -0.643 0.046 11 H 4.042 0.000 -20.467 14.033 3.764 -0.236 12 H 3.854 -20.467 0.000 3.598 14.031 -0.251 13 H -0.662 14.033 3.598 0.000 -13.435 12.914 14 H -0.643 3.764 14.031 -13.435 0.000 2.802 15 H 0.046 -0.236 -0.251 12.914 2.802 0.000 16 H 0.000 -0.040 0.018 -0.211 -0.244 11.210 17 H 0.000 -0.001 0.043 -0.001 0.000 -0.159 18 H 0.000 0.031 0.041 0.067 -0.138 -0.499 19 H 0.000 -0.063 -0.061 -0.559 -0.004 4.656 20 H 0.000 0.061 0.051 -0.268 -0.200 3.556 21 H 0.000 0.000 -0.009 0.006 -0.041 -0.427 22 H 0.000 0.000 0.000 0.024 -0.018 0.000 23 H 0.000 0.000 0.000 0.065 0.062 0.187 24 H 11.184 -2.574 -2.743 -0.028 -0.022 0.000 25 H 18.497 -2.767 -2.905 -0.228 -0.168 0.062 16 H 17 H 18 H 19 H 20 H 21 H 10 H 0.000 0.000 0.000 0.000 0.000 0.000 11 H -0.040 -0.001 0.031 -0.063 0.061 0.000 12 H 0.018 0.043 0.041 -0.061 0.051 -0.009 13 H -0.211 -0.001 0.067 -0.559 -0.268 0.006 14 H -0.244 0.000 -0.138 -0.004 -0.200 -0.041 15 H 11.210 -0.159 -0.499 4.656 3.556 -0.427 16 H 0.000 10.351 17.786 -0.179 -0.276 0.092 17 H 10.351 0.000 3.917 0.223 0.000 0.012 18 H 17.786 3.917 0.000 0.129 -0.167 0.085 19 H -0.179 0.223 0.129 0.000 -12.063 4.454 20 H -0.276 0.000 -0.167 -12.063 0.000 12.637 21 H 0.092 0.012 0.085 4.454 12.637 0.000 22 H 0.013 0.000 0.000 -1.550 -0.181 10.395 23 H 0.093 0.000 0.000 -2.338 -0.380 17.790 24 H 0.000 0.000 0.000 0.000 0.000 0.000 25 H 0.001 0.000 0.000 0.000 -0.009 0.000 22 H 23 H 24 H 25 H 10 H 0.000 0.000 11.184 18.497 11 H 0.000 0.000 -2.574 -2.767 12 H 0.000 0.000 -2.743 -2.905 13 H 0.024 0.065 -0.028 -0.228 14 H -0.018 0.062 -0.022 -0.168 15 H 0.000 0.187 0.000 0.062 16 H 0.013 0.093 0.000 0.001 17 H 0.000 0.000 0.000 0.000 18 H 0.000 0.000 0.000 0.000 19 H -1.550 -2.338 0.000 0.000 20 H -0.181 -0.380 0.000 -0.009 21 H 10.395 17.790 0.000 0.000 22 H 0.000 4.049 0.000 0.000 23 H 4.049 0.000 0.000 0.003 24 H 0.000 0.000 0.000 3.330 25 H 0.000 0.003 3.330 0.000 NMR spin-spin coupling calculation done in 9.3 sec Maximum memory used throughout the entire PROP-calculation: 242.0 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 ... 329.309 sec (= 5.488 min) Startup calculation ... 11.723 sec (= 0.195 min) 3.6 % SCF iterations ... 115.413 sec (= 1.924 min) 35.0 % Property integrals ... 11.946 sec (= 0.199 min) 3.6 % SCF Response ... 179.813 sec (= 2.997 min) 54.6 % Property calculations ... 10.413 sec (= 0.174 min) 3.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 5 minutes 30 seconds 181 msec